Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5800. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- exo_initial_B3LYP ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3068 1.37023 -0.24531 C -2.28857 0.87095 1.1309 C -1.99838 -0.41397 1.3897 C -1.6449 -1.38988 0.30685 C -2.11724 -0.96341 -1.09599 C -2.21223 0.52301 -1.28226 H -2.40557 2.44474 -0.37897 H -2.52653 1.5832 1.917 H -1.97422 -0.81014 2.40256 H -0.53564 -1.51832 0.30493 H -1.43986 -1.40035 -1.8568 H -2.2313 0.86449 -2.31469 H -2.05691 -2.3901 0.54456 H -3.12098 -1.39745 -1.29822 C 2.45963 1.27791 -0.05033 C 1.31309 0.57577 -0.0376 C 3.03289 -0.93816 0.02131 H 3.32702 -1.40142 0.97166 H 3.3419 -1.45983 -0.89333 O 3.569 0.41616 -0.01692 O 1.58054 -0.80228 0.00524 H 2.74012 2.30794 -0.07875 H 0.26078 0.79155 -0.05003 Add virtual bond connecting atoms O21 and H10 Dist= 4.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4641 estimate D2E/DX2 ! ! R2 R(1,6) 1.3424 estimate D2E/DX2 ! ! R3 R(1,7) 1.0873 estimate D2E/DX2 ! ! R4 R(2,3) 1.3425 estimate D2E/DX2 ! ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.5 estimate D2E/DX2 ! ! R7 R(3,9) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.5404 estimate D2E/DX2 ! ! R9 R(4,10) 1.1167 estimate D2E/DX2 ! ! R10 R(4,13) 1.1076 estimate D2E/DX2 ! ! R11 R(5,6) 1.501 estimate D2E/DX2 ! ! R12 R(5,11) 1.1084 estimate D2E/DX2 ! ! R13 R(5,14) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0876 estimate D2E/DX2 ! ! R15 R(10,21) 2.2541 estimate D2E/DX2 ! ! R16 R(15,16) 1.3445 estimate D2E/DX2 ! ! R17 R(15,20) 1.4051 estimate D2E/DX2 ! ! R18 R(15,22) 1.0679 estimate D2E/DX2 ! ! R19 R(16,21) 1.4044 estimate D2E/DX2 ! ! R20 R(16,23) 1.0743 estimate D2E/DX2 ! ! R21 R(17,18) 1.0974 estimate D2E/DX2 ! ! R22 R(17,19) 1.0974 estimate D2E/DX2 ! ! R23 R(17,20) 1.4571 estimate D2E/DX2 ! ! R24 R(17,21) 1.4588 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6638 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.981 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3542 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6837 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9707 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3438 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.3102 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.1983 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.4663 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.894 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.0696 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.1792 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5642 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.3544 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.428 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.9895 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.1815 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5296 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.1122 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.8661 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.8371 estimate D2E/DX2 ! ! A22 A(1,6,5) 122.2474 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.2688 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.4561 estimate D2E/DX2 ! ! A25 A(4,10,21) 153.6752 estimate D2E/DX2 ! ! A26 A(16,15,20) 110.656 estimate D2E/DX2 ! ! A27 A(16,15,22) 136.7132 estimate D2E/DX2 ! ! A28 A(20,15,22) 112.6308 estimate D2E/DX2 ! ! A29 A(15,16,21) 110.5069 estimate D2E/DX2 ! ! A30 A(15,16,23) 136.913 estimate D2E/DX2 ! ! A31 A(21,16,23) 112.58 estimate D2E/DX2 ! ! A32 A(18,17,19) 116.4651 estimate D2E/DX2 ! ! A33 A(18,17,20) 108.45 estimate D2E/DX2 ! ! A34 A(18,17,21) 108.4036 estimate D2E/DX2 ! ! A35 A(19,17,20) 108.4443 estimate D2E/DX2 ! ! A36 A(19,17,21) 108.3881 estimate D2E/DX2 ! ! A37 A(20,17,21) 106.2271 estimate D2E/DX2 ! ! A38 A(15,20,17) 106.2704 estimate D2E/DX2 ! ! A39 A(10,21,16) 97.8728 estimate D2E/DX2 ! ! A40 A(10,21,17) 154.6408 estimate D2E/DX2 ! ! A41 A(16,21,17) 106.3394 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 8.9985 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -170.5295 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.3646 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 9.1074 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.4872 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.4841 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.1298 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.1329 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.678 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.7687 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.8199 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.7292 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -20.6002 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 101.3911 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -143.8983 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 161.1892 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -76.8194 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 37.8912 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 28.4726 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 152.0664 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -92.4677 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -92.6901 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 30.9036 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 146.3696 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 152.2182 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -84.1881 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 31.2779 estimate D2E/DX2 ! ! D28 D(3,4,10,21) -66.5963 estimate D2E/DX2 ! ! D29 D(5,4,10,21) 58.0223 estimate D2E/DX2 ! ! D30 D(13,4,10,21) 175.5992 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -20.4337 estimate D2E/DX2 ! ! D32 D(4,5,6,12) 161.442 estimate D2E/DX2 ! ! D33 D(11,5,6,1) -143.5224 estimate D2E/DX2 ! ! D34 D(11,5,6,12) 38.3533 estimate D2E/DX2 ! ! D35 D(14,5,6,1) 101.4289 estimate D2E/DX2 ! ! D36 D(14,5,6,12) -76.6954 estimate D2E/DX2 ! ! D37 D(4,10,21,16) 14.7809 estimate D2E/DX2 ! ! D38 D(4,10,21,17) 177.4999 estimate D2E/DX2 ! ! D39 D(20,15,16,21) 0.0025 estimate D2E/DX2 ! ! D40 D(20,15,16,23) 179.8901 estimate D2E/DX2 ! ! D41 D(22,15,16,21) -179.9849 estimate D2E/DX2 ! ! D42 D(22,15,16,23) -0.0972 estimate D2E/DX2 ! ! D43 D(16,15,20,17) -0.0752 estimate D2E/DX2 ! ! D44 D(22,15,20,17) 179.9154 estimate D2E/DX2 ! ! D45 D(15,16,21,10) 172.4523 estimate D2E/DX2 ! ! D46 D(15,16,21,17) 0.0712 estimate D2E/DX2 ! ! D47 D(23,16,21,10) -7.4645 estimate D2E/DX2 ! ! D48 D(23,16,21,17) -179.8457 estimate D2E/DX2 ! ! D49 D(18,17,20,15) -116.2269 estimate D2E/DX2 ! ! D50 D(19,17,20,15) 116.4357 estimate D2E/DX2 ! ! D51 D(21,17,20,15) 0.1148 estimate D2E/DX2 ! ! D52 D(18,17,21,10) -45.8835 estimate D2E/DX2 ! ! D53 D(18,17,21,16) 116.2594 estimate D2E/DX2 ! ! D54 D(19,17,21,10) 81.3849 estimate D2E/DX2 ! ! D55 D(19,17,21,16) -116.4721 estimate D2E/DX2 ! ! D56 D(20,17,21,10) -162.2564 estimate D2E/DX2 ! ! D57 D(20,17,21,16) -0.1135 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306804 1.370229 -0.245308 2 6 0 -2.288570 0.870949 1.130898 3 6 0 -1.998384 -0.413974 1.389695 4 6 0 -1.644903 -1.389880 0.306850 5 6 0 -2.117237 -0.963406 -1.095990 6 6 0 -2.212233 0.523009 -1.282262 7 1 0 -2.405574 2.444742 -0.378971 8 1 0 -2.526534 1.583202 1.916995 9 1 0 -1.974222 -0.810137 2.402557 10 1 0 -0.535643 -1.518317 0.304926 11 1 0 -1.439862 -1.400348 -1.856798 12 1 0 -2.231297 0.864486 -2.314692 13 1 0 -2.056912 -2.390095 0.544558 14 1 0 -3.120984 -1.397447 -1.298220 15 6 0 2.459629 1.277909 -0.050332 16 6 0 1.313094 0.575772 -0.037600 17 6 0 3.032890 -0.938163 0.021312 18 1 0 3.327022 -1.401418 0.971662 19 1 0 3.341903 -1.459834 -0.893330 20 8 0 3.569000 0.416156 -0.016922 21 8 0 1.580539 -0.802280 0.005238 22 1 0 2.740123 2.307941 -0.078752 23 1 0 0.260780 0.791545 -0.050031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464089 0.000000 3 C 2.439618 1.342464 0.000000 4 C 2.891573 2.490926 1.499965 0.000000 5 C 2.491074 2.890198 2.548457 1.540435 0.000000 6 C 1.342386 2.439309 2.839546 2.550742 1.501050 7 H 1.087290 2.184083 3.386184 3.969042 3.494671 8 H 2.183848 1.087143 2.132065 3.494146 3.966209 9 H 3.446128 2.131192 1.087850 2.199214 3.504822 10 H 3.432705 3.076292 2.129767 1.116673 2.184475 11 H 3.320329 3.847782 3.438691 2.173367 1.108415 12 H 2.131626 3.446072 3.925709 3.506923 2.199871 13 H 3.850503 3.321426 2.150055 1.107559 2.174966 14 H 3.071082 3.426244 3.074465 2.180624 1.112114 15 C 4.771312 4.909818 4.980966 4.908346 5.202364 16 C 3.711868 3.797960 3.739339 3.568218 3.905948 17 C 5.823409 5.729049 5.240321 4.708219 5.269991 18 H 6.395548 6.060023 5.432287 5.016188 5.840119 19 H 6.351148 6.421236 5.901245 5.129674 5.485410 20 O 5.957138 5.986272 5.802021 5.527330 5.949863 21 O 4.460270 4.363119 3.856967 3.292373 3.861633 22 H 5.136002 5.368049 5.658499 5.749002 5.943941 23 H 2.639223 2.810709 2.937671 2.918494 3.135099 6 7 8 9 10 6 C 0.000000 7 H 2.132223 0.000000 8 H 3.384973 2.455268 0.000000 9 H 3.925789 4.303162 2.503775 0.000000 10 H 3.081742 4.435109 4.022665 2.640281 0.000000 11 H 2.150802 4.230992 4.931931 4.333128 2.346184 12 H 1.087604 2.504915 4.302429 5.012274 3.926244 13 H 3.442030 4.934584 4.229801 2.440341 1.769655 14 H 2.124673 4.014878 4.424392 3.918641 3.044450 15 C 4.890176 5.013951 5.368929 5.480478 4.112997 16 C 3.738970 4.175892 4.424715 4.322217 2.814314 17 C 5.598718 6.417255 6.392033 5.545980 3.626492 18 H 6.282272 7.034189 6.638202 5.522704 3.921528 19 H 5.910276 6.967336 7.183074 6.288574 4.058892 20 O 5.919050 6.319951 6.500582 6.171303 4.549051 21 O 4.218906 5.155566 5.119901 4.287601 2.254051 22 H 5.400023 5.156263 5.678550 6.172872 5.051545 23 H 2.776022 3.154474 3.502147 3.684536 2.468957 11 12 13 14 15 11 H 0.000000 12 H 2.442439 0.000000 13 H 2.669618 4.335668 0.000000 14 H 1.771493 2.634597 2.348069 0.000000 15 C 5.063834 5.225230 5.848700 6.313319 0.000000 16 C 3.846206 4.222702 4.526833 5.014360 1.344508 17 C 4.873030 6.034743 5.318644 6.310489 2.290139 18 H 5.542867 6.843198 5.490596 6.835873 2.995937 19 H 4.878226 6.203490 5.663931 6.475858 2.997380 20 O 5.636801 6.254933 6.311988 7.048884 1.405147 21 O 3.598289 4.763431 4.005380 4.915033 2.258998 22 H 5.863883 5.638972 6.743263 7.040567 1.067919 23 H 3.310738 3.368153 3.980963 4.217344 2.251996 16 17 18 19 20 16 C 0.000000 17 C 2.291979 0.000000 18 H 2.997298 1.097399 0.000000 19 H 2.998672 1.097360 1.865966 0.000000 20 O 2.261640 1.457071 2.083129 2.083027 0.000000 21 O 1.404418 1.458782 2.084021 2.083796 2.332178 22 H 2.244664 3.260815 3.899636 3.901513 2.066328 23 H 1.074280 3.268268 3.905737 3.908092 3.329614 21 22 23 21 O 0.000000 22 H 3.320416 0.000000 23 H 2.070047 2.906445 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 -2.306804 1.370229 -0.245308 2 6 0 -2.288570 0.870949 1.130898 3 6 0 -1.998384 -0.413974 1.389695 4 6 0 -1.644903 -1.389880 0.306850 5 6 0 -2.117237 -0.963406 -1.095990 6 6 0 -2.212233 0.523009 -1.282262 7 1 0 -2.405574 2.444742 -0.378971 8 1 0 -2.526534 1.583202 1.916995 9 1 0 -1.974222 -0.810137 2.402557 10 1 0 -0.535643 -1.518317 0.304926 11 1 0 -1.439862 -1.400348 -1.856798 12 1 0 -2.231297 0.864486 -2.314692 13 1 0 -2.056912 -2.390095 0.544558 14 1 0 -3.120984 -1.397447 -1.298220 15 6 0 2.459629 1.277909 -0.050332 16 6 0 1.313094 0.575772 -0.037600 17 6 0 3.032890 -0.938163 0.021312 18 1 0 3.327022 -1.401418 0.971662 19 1 0 3.341903 -1.459834 -0.893330 20 8 0 3.569000 0.416156 -0.016922 21 8 0 1.580539 -0.802280 0.005238 22 1 0 2.740123 2.307941 -0.078752 23 1 0 0.260780 0.791545 -0.050031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0416505 0.5426107 0.5130743 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.359227974290 2.589357460978 -0.463565168660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.359227974290 2.589357460978 -0.463565168660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.359227974290 2.589357460978 -0.463565168660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.359227974290 2.589357460978 -0.463565168660 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.324770678883 1.645854998414 2.137087273774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.324770678883 1.645854998414 2.137087273774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.324770678883 1.645854998414 2.137087273774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.324770678883 1.645854998414 2.137087273774 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.776398536394 -0.782297556519 2.626142727786 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.776398536394 -0.782297556519 2.626142727786 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.776398536394 -0.782297556519 2.626142727786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.776398536394 -0.782297556519 2.626142727786 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.108416196335 -2.626492607356 0.579862233422 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.108416196335 -2.626492607356 0.579862233422 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.108416196335 -2.626492607356 0.579862233422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.108416196335 -2.626492607356 0.579862233422 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.000998124443 -1.820573572090 -2.071121174836 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -4.000998124443 -1.820573572090 -2.071121174836 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -4.000998124443 -1.820573572090 -2.071121174836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.000998124443 -1.820573572090 -2.071121174836 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.180514634797 0.988343692187 -2.423124241061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -4.180514634797 0.988343692187 -2.423124241061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -4.180514634797 0.988343692187 -2.423124241061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.180514634797 0.988343692187 -2.423124241061 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.545876287062 4.619892751447 -0.716151632760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.545876287062 4.619892751447 -0.716151632760 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.774457509882 2.991818091870 3.622595317657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.774457509882 2.991818091870 3.622595317657 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.730738950481 -1.530937129093 4.540174518193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.730738950481 -1.530937129093 4.540174518193 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.012218578685 -2.869203298033 0.576226400342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.012218578685 -2.869203298033 0.576226400342 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.720944859712 -2.646274248565 -3.508839934544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.720944859712 -2.646274248565 -3.508839934544 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.216540393697 1.633641701755 -4.374134192436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.216540393697 1.633641701755 -4.374134192436 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.887000312323 -4.516625055374 1.029065253018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.887000312323 -4.516625055374 1.029065253018 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.897805035850 -2.640792251036 -2.453280490689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.897805035850 -2.640792251036 -2.453280490689 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.648025031840 2.414898222199 -0.095113926175 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.648025031840 2.414898222199 -0.095113926175 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.648025031840 2.414898222199 -0.095113926175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.648025031840 2.414898222199 -0.095113926175 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 2.481387920995 1.088051517608 -0.071053933051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 2.481387920995 1.088051517608 -0.071053933051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 2.481387920995 1.088051517608 -0.071053933051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 2.481387920995 1.088051517608 -0.071053933051 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 5.731331453666 -1.772870915145 0.040273612890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 5.731331453666 -1.772870915145 0.040273612890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 5.731331453666 -1.772870915145 0.040273612890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 5.731331453666 -1.772870915145 0.040273612890 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.287160407584 -2.648295977692 1.836174843278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.287160407584 -2.648295977692 1.836174843278 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.315281425573 -2.758686218603 -1.688149276745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.315281425573 -2.758686218603 -1.688149276745 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 6.744432451832 0.786421122665 -0.031978176075 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 6.744432451832 0.786421122665 -0.031978176075 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 6.744432451832 0.786421122665 -0.031978176075 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 6.744432451832 0.786421122665 -0.031978176075 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 2.986785806924 -1.516089343680 0.009898155030 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 2.986785806924 -1.516089343680 0.009898155030 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 2.986785806924 -1.516089343680 0.009898155030 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 2.986785806924 -1.516089343680 0.009898155030 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.178081813722 4.361376626655 -0.148819942871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.178081813722 4.361376626655 -0.148819942871 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.492802642617 1.495803333145 -0.094545118609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.492802642617 1.495803333145 -0.094545118609 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 583.0094941384 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 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=164757679. 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) = -500.525092678 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0097 ********************************************************************** 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 -- -19.17377 -19.17025 -10.29425 -10.23131 -10.22894 Alpha occ. eigenvalues -- -10.18561 -10.18414 -10.18248 -10.18143 -10.18021 Alpha occ. eigenvalues -- -10.17899 -1.08850 -0.99924 -0.83173 -0.76127 Alpha occ. eigenvalues -- -0.73734 -0.73626 -0.64333 -0.61273 -0.60724 Alpha occ. eigenvalues -- -0.58624 -0.53055 -0.50163 -0.50016 -0.47551 Alpha occ. eigenvalues -- -0.44552 -0.43695 -0.43298 -0.42053 -0.41044 Alpha occ. eigenvalues -- -0.38833 -0.38334 -0.36454 -0.35227 -0.34302 Alpha occ. eigenvalues -- -0.33834 -0.32882 -0.31262 -0.30332 -0.20509 Alpha occ. eigenvalues -- -0.18848 Alpha virt. eigenvalues -- -0.02026 0.04287 0.08740 0.09612 0.10634 Alpha virt. eigenvalues -- 0.11523 0.12524 0.13375 0.13848 0.14707 Alpha virt. eigenvalues -- 0.16349 0.16694 0.17011 0.17448 0.17966 Alpha virt. eigenvalues -- 0.19278 0.20184 0.23232 0.25582 0.26370 Alpha virt. eigenvalues -- 0.26568 0.33244 0.34454 0.38843 0.43305 Alpha virt. eigenvalues -- 0.48117 0.48664 0.50869 0.51396 0.51602 Alpha virt. eigenvalues -- 0.53502 0.53662 0.55285 0.56672 0.58290 Alpha virt. eigenvalues -- 0.58917 0.59336 0.61518 0.62574 0.65394 Alpha virt. eigenvalues -- 0.65934 0.67044 0.68642 0.70163 0.70627 Alpha virt. eigenvalues -- 0.71742 0.73116 0.75090 0.79531 0.81273 Alpha virt. eigenvalues -- 0.82121 0.83718 0.85145 0.85607 0.86362 Alpha virt. eigenvalues -- 0.87060 0.87598 0.89625 0.91084 0.92636 Alpha virt. eigenvalues -- 0.93545 0.95361 0.95585 0.97577 1.00662 Alpha virt. eigenvalues -- 1.01084 1.03087 1.07432 1.08004 1.09207 Alpha virt. eigenvalues -- 1.10449 1.15933 1.19745 1.20362 1.27606 Alpha virt. eigenvalues -- 1.33695 1.34782 1.36607 1.39471 1.41117 Alpha virt. eigenvalues -- 1.42770 1.45695 1.45807 1.50958 1.51500 Alpha virt. eigenvalues -- 1.54932 1.57104 1.58526 1.65035 1.69149 Alpha virt. eigenvalues -- 1.72215 1.72414 1.77941 1.85935 1.87443 Alpha virt. eigenvalues -- 1.87551 1.88925 1.91068 1.91401 1.93313 Alpha virt. eigenvalues -- 1.94739 1.97143 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0.000062 0.000000 0.000000 8 H -0.000147 0.000011 0.000001 0.000000 0.000000 0.000000 9 H -0.004052 -0.000083 -0.000001 -0.000016 0.000000 0.000000 10 H -0.032826 0.005542 0.000322 -0.002856 -0.000153 -0.000031 11 H 0.002046 -0.037734 0.000000 0.000394 -0.000002 0.000000 12 H -0.000149 0.001734 0.000001 0.000008 0.000000 0.000000 13 H 0.602052 -0.010430 -0.000001 -0.000019 -0.000004 0.000000 14 H -0.010430 0.609110 0.000000 -0.000031 0.000000 0.000000 15 C -0.000001 0.000000 4.815012 0.640769 -0.055234 0.005041 16 C -0.000019 -0.000031 0.640769 4.845344 -0.053371 0.004941 17 C -0.000004 0.000000 -0.055234 -0.053371 4.665585 0.360422 18 H 0.000000 0.000000 0.005041 0.004941 0.360422 0.619657 19 H 0.000000 0.000000 0.004971 0.004871 0.359628 -0.061389 20 O 0.000000 0.000000 0.237462 -0.037164 0.253317 -0.041815 21 O 0.000120 0.000000 -0.036069 0.228474 0.246352 -0.041462 22 H 0.000000 0.000000 0.375401 -0.040517 0.006396 -0.000175 23 H 0.000053 0.000122 -0.037812 0.354051 0.006180 -0.000160 19 20 21 22 23 1 C 0.000000 0.000000 0.000014 -0.000001 0.010873 2 C 0.000000 0.000000 0.000056 -0.000002 0.002099 3 C 0.000000 0.000000 0.000184 0.000000 -0.001915 4 C -0.000014 -0.000005 -0.009287 0.000002 0.001307 5 C 0.000001 0.000000 0.000179 0.000000 -0.002104 6 C 0.000001 0.000000 0.000044 0.000000 0.008207 7 H 0.000000 0.000000 0.000000 0.000001 -0.000169 8 H 0.000000 0.000000 0.000000 0.000000 0.000060 9 H 0.000000 0.000000 -0.000008 0.000000 0.000018 10 H 0.000061 0.000041 0.020694 -0.000007 -0.000188 11 H -0.000003 0.000000 0.000367 0.000000 -0.000480 12 H 0.000000 0.000000 -0.000001 0.000000 -0.000013 13 H 0.000000 0.000000 0.000120 0.000000 0.000053 14 H 0.000000 0.000000 0.000000 0.000000 0.000122 15 C 0.004971 0.237462 -0.036069 0.375401 -0.037812 16 C 0.004871 -0.037164 0.228474 -0.040517 0.354051 17 C 0.359628 0.253317 0.246352 0.006396 0.006180 18 H -0.061389 -0.041815 -0.041462 -0.000175 -0.000160 19 H 0.620417 -0.041481 -0.040979 -0.000179 -0.000186 20 O -0.041481 8.196437 -0.038633 -0.037645 0.002528 21 O -0.040979 -0.038633 8.201167 0.002637 -0.038391 22 H -0.000179 -0.037645 0.002637 0.530093 0.000640 23 H -0.000186 0.002528 -0.038391 0.000640 0.505630 Mulliken charges: 1 1 C -0.131669 2 C -0.124762 3 C -0.110081 4 C -0.340531 5 C -0.297747 6 C -0.118782 7 H 0.123953 8 H 0.123185 9 H 0.126991 10 H 0.193223 11 H 0.146123 12 H 0.127438 13 H 0.138331 14 H 0.147246 15 C 0.050192 16 C 0.062400 17 C 0.210736 18 H 0.154966 19 H 0.154280 20 O -0.493041 21 O -0.495460 22 H 0.163357 23 H 0.189651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007716 2 C -0.001577 3 C 0.016911 4 C -0.008976 5 C -0.004378 6 C 0.008656 15 C 0.213548 16 C 0.252051 17 C 0.519982 20 O -0.493041 21 O -0.495460 Electronic spatial extent (au): = 2290.3694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2518 Y= -0.1886 Z= -0.1578 Tot= 0.3519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9323 YY= -59.4592 ZZ= -63.8385 XY= -2.3621 XZ= 0.2939 YZ= -0.0746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8556 YY= 4.6174 ZZ= 0.2382 XY= -2.3621 XZ= 0.2939 YZ= -0.0746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0022 YYY= 6.8993 ZZZ= -0.0164 XYY= 13.6800 XXY= -14.9185 XXZ= -0.6020 XZZ= 2.9654 YZZ= -3.4130 YYZ= 1.1860 XYZ= -1.1804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2330.3695 YYYY= -462.7284 ZZZZ= -334.5990 XXXY= -47.3237 XXXZ= 7.0120 YYYX= 8.5153 YYYZ= -0.8468 ZZZX= -0.6333 ZZZY= -2.9832 XXYY= -389.6981 XXZZ= -411.9790 YYZZ= -137.8885 XXYZ= 3.5115 YYXZ= -5.3786 ZZXY= -9.3136 N-N= 5.830094941384D+02 E-N=-2.330927344681D+03 KE= 4.957223560380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173766 29.026564 2 O -19.170251 29.027854 3 O -10.294253 15.889685 4 O -10.231309 15.879446 5 O -10.228938 15.884061 6 O -10.185610 15.884591 7 O -10.184141 15.879708 8 O -10.182480 15.879004 9 O -10.181432 15.882757 10 O -10.180206 15.885828 11 O -10.178991 15.882649 12 O -1.088505 2.292921 13 O -0.999240 2.778368 14 O -0.831728 1.428504 15 O -0.761271 1.738443 16 O -0.737339 1.572256 17 O -0.736259 1.475757 18 O -0.643331 1.935055 19 O -0.612734 1.452424 20 O -0.607245 1.714435 21 O -0.586237 1.401086 22 O -0.530550 1.289218 23 O -0.501627 0.937324 24 O -0.500155 1.204569 25 O -0.475507 1.247291 26 O -0.445519 1.330502 27 O -0.436948 1.394288 28 O -0.432981 1.722541 29 O -0.420527 1.380564 30 O -0.410436 1.211360 31 O -0.388325 1.906586 32 O -0.383340 1.232858 33 O -0.364544 1.435079 34 O -0.352274 1.451769 35 O -0.343016 2.140755 36 O -0.338340 2.193830 37 O -0.328824 1.405613 38 O -0.312622 1.343348 39 O -0.303324 1.066087 40 O -0.205089 1.216623 41 O -0.188480 1.959576 42 V -0.020261 1.264045 43 V 0.042873 1.655876 44 V 0.087398 1.224183 45 V 0.096120 1.164320 46 V 0.106342 1.890952 47 V 0.115229 1.008027 48 V 0.125237 1.628722 49 V 0.133748 1.141990 50 V 0.138484 1.123316 51 V 0.147066 1.424092 52 V 0.163494 1.241903 53 V 0.166943 1.064440 54 V 0.170114 1.315946 55 V 0.174476 1.680352 56 V 0.179656 1.687525 57 V 0.192780 1.361606 58 V 0.201836 1.460055 59 V 0.232318 1.350453 60 V 0.255817 1.502809 61 V 0.263703 1.520436 62 V 0.265682 1.584372 63 V 0.332443 1.844209 64 V 0.344543 1.435572 65 V 0.388433 2.389810 66 V 0.433051 1.955109 67 V 0.481173 1.820114 68 V 0.486636 1.527662 69 V 0.508690 2.063385 70 V 0.513960 2.129077 71 V 0.516015 1.961487 72 V 0.535024 1.865825 73 V 0.536625 2.523265 74 V 0.552850 1.871107 75 V 0.566725 2.029514 76 V 0.582902 1.986933 77 V 0.589174 2.119828 78 V 0.593361 2.266833 79 V 0.615175 2.327695 80 V 0.625737 2.302629 81 V 0.653938 2.269565 82 V 0.659345 2.269451 83 V 0.670444 2.111969 84 V 0.686416 2.251912 85 V 0.701627 2.256635 86 V 0.706268 2.166797 87 V 0.717417 2.309249 88 V 0.731160 2.209989 89 V 0.750904 2.286322 90 V 0.795306 2.277075 91 V 0.812726 2.617423 92 V 0.821206 2.622259 93 V 0.837178 2.645055 94 V 0.851446 2.569753 95 V 0.856066 2.684947 96 V 0.863625 2.722059 97 V 0.870599 2.642175 98 V 0.875977 2.627856 99 V 0.896252 2.670590 100 V 0.910837 2.596940 101 V 0.926356 2.659470 102 V 0.935446 2.584607 103 V 0.953612 2.563921 104 V 0.955847 2.791306 105 V 0.975769 3.234526 106 V 1.006624 2.422478 107 V 1.010842 2.330251 108 V 1.030868 2.230428 109 V 1.074319 3.039619 110 V 1.080037 2.330472 111 V 1.092069 2.449685 112 V 1.104487 2.736000 113 V 1.159328 2.335029 114 V 1.197450 2.571635 115 V 1.203622 2.543104 116 V 1.276058 2.474430 117 V 1.336954 2.751092 118 V 1.347824 2.670571 119 V 1.366074 2.513091 120 V 1.394705 2.603569 121 V 1.411172 2.568169 122 V 1.427703 2.630777 123 V 1.456954 2.704371 124 V 1.458068 2.779210 125 V 1.509584 2.690611 126 V 1.515000 2.708307 127 V 1.549317 2.857226 128 V 1.571039 2.705405 129 V 1.585260 2.701753 130 V 1.650347 2.867183 131 V 1.691491 2.937111 132 V 1.722153 3.031986 133 V 1.724138 2.773937 134 V 1.779413 2.852572 135 V 1.859351 3.096317 136 V 1.874428 3.216666 137 V 1.875511 3.185287 138 V 1.889253 3.310360 139 V 1.910675 3.500151 140 V 1.914014 3.950007 141 V 1.933129 3.363840 142 V 1.947387 3.413154 143 V 1.971428 3.525313 144 V 1.995344 3.358350 145 V 2.011424 3.487398 146 V 2.040955 3.650791 147 V 2.064553 3.406429 148 V 2.081084 3.441743 149 V 2.165305 3.495482 150 V 2.181829 3.818982 151 V 2.186168 3.760711 152 V 2.191664 3.419322 153 V 2.206107 3.568510 154 V 2.216954 3.413594 155 V 2.234705 3.553878 156 V 2.239142 3.516930 157 V 2.350353 3.623232 158 V 2.351038 3.683580 159 V 2.361352 3.668500 160 V 2.385944 3.668776 161 V 2.411780 3.775919 162 V 2.508610 3.904412 163 V 2.524876 3.764510 164 V 2.544230 4.278046 165 V 2.545417 4.202070 166 V 2.569542 3.890393 167 V 2.625031 4.124286 168 V 2.678920 4.276763 169 V 2.685132 4.598051 170 V 2.704508 4.356690 171 V 2.711208 4.276872 172 V 2.743282 4.560395 173 V 2.749793 4.753506 174 V 2.830880 4.596609 175 V 2.890764 4.601478 176 V 2.964320 4.842458 177 V 3.094785 4.786782 178 V 3.205999 4.967577 179 V 3.925343 10.585741 180 V 4.006245 10.824743 181 V 4.124490 10.200627 182 V 4.169705 10.213979 183 V 4.197118 10.346058 184 V 4.228121 10.304820 185 V 4.319812 10.213540 186 V 4.364062 10.178012 187 V 4.404813 10.208623 188 V 4.420921 10.207865 189 V 4.634107 10.403178 Total kinetic energy from orbitals= 4.957223560380D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106977 -0.000090270 -0.000465147 2 6 -0.002156742 -0.001108299 0.001281353 3 6 -0.003475970 -0.001117050 0.005504596 4 6 0.010500894 -0.009567639 -0.001848626 5 6 -0.003429525 -0.009760522 -0.004267592 6 6 0.002670425 0.003457905 -0.005195121 7 1 -0.000302303 -0.000130866 -0.003569007 8 1 0.001227294 -0.002064857 0.002578214 9 1 -0.000223731 0.003952970 0.002117179 10 1 -0.010631258 -0.000138401 0.000910073 11 1 -0.005651267 0.002680153 0.003914842 12 1 -0.001181587 0.004299241 0.000593323 13 1 0.002909715 0.005755613 -0.000552984 14 1 0.004878171 0.002125298 -0.000458296 15 6 -0.004588454 -0.027182653 0.000718360 16 6 0.020175788 -0.003967420 0.000587270 17 6 -0.016768059 0.029687633 -0.000944274 18 1 0.002897170 -0.004980457 -0.005339934 19 1 0.002805836 -0.004633286 0.005689006 20 8 -0.009113344 -0.009197754 0.000165962 21 8 0.014412476 0.004924781 -0.000476719 22 1 -0.004777356 0.008969950 -0.000299099 23 1 -0.000285151 0.008085930 -0.000643380 ------------------------------------------------------------------- Cartesian Forces: Max 0.029687633 RMS 0.007393597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020082789 RMS 0.004181925 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00515 0.00900 0.01062 Eigenvalues --- 0.01275 0.01451 0.01672 0.01955 0.02012 Eigenvalues --- 0.02027 0.02285 0.02364 0.02611 0.02906 Eigenvalues --- 0.03583 0.03737 0.05259 0.05688 0.06292 Eigenvalues --- 0.07617 0.07978 0.09600 0.09696 0.10868 Eigenvalues --- 0.11137 0.12144 0.15145 0.15991 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19237 Eigenvalues --- 0.21338 0.21898 0.21989 0.22985 0.25000 Eigenvalues --- 0.27758 0.31137 0.31814 0.31904 0.32377 Eigenvalues --- 0.32768 0.32860 0.33971 0.33976 0.35062 Eigenvalues --- 0.35091 0.35128 0.35132 0.35145 0.35529 Eigenvalues --- 0.36032 0.36694 0.37494 0.42200 0.44355 Eigenvalues --- 0.53681 0.53723 0.55560 RFO step: Lambda=-9.03407878D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10594744 RMS(Int)= 0.00181564 Iteration 2 RMS(Cart)= 0.00243762 RMS(Int)= 0.00017383 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00017382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76673 0.00497 0.00000 0.01398 0.01393 2.78066 R2 2.53674 -0.00059 0.00000 -0.00086 -0.00092 2.53582 R3 2.05468 0.00034 0.00000 0.00093 0.00093 2.05561 R4 2.53689 -0.00126 0.00000 -0.00194 -0.00191 2.53498 R5 2.05440 0.00024 0.00000 0.00067 0.00067 2.05508 R6 2.83452 0.00666 0.00000 0.01971 0.01979 2.85431 R7 2.05574 0.00053 0.00000 0.00147 0.00147 2.05720 R8 2.91100 0.00569 0.00000 0.01867 0.01868 2.92968 R9 2.11021 -0.00601 0.00000 -0.01833 -0.01833 2.09187 R10 2.09298 -0.00640 0.00000 -0.01895 -0.01895 2.07403 R11 2.83657 0.00629 0.00000 0.01852 0.01850 2.85507 R12 2.09460 -0.00720 0.00000 -0.02137 -0.02137 2.07323 R13 2.10159 -0.00515 0.00000 -0.01547 -0.01547 2.08612 R14 2.05527 0.00081 0.00000 0.00224 0.00224 2.05751 R15 4.25954 0.00508 0.00000 0.13342 0.13342 4.39296 R16 2.54075 -0.02008 0.00000 -0.03513 -0.03531 2.50544 R17 2.65534 -0.00982 0.00000 -0.02185 -0.02193 2.63342 R18 2.01807 0.00741 0.00000 0.01929 0.01929 2.03736 R19 2.65396 -0.00783 0.00000 -0.01671 -0.01677 2.63720 R20 2.03009 0.00191 0.00000 0.00508 0.00508 2.03518 R21 2.07378 -0.00175 0.00000 -0.00501 -0.00501 2.06877 R22 2.07371 -0.00175 0.00000 -0.00501 -0.00501 2.06870 R23 2.75347 -0.01556 0.00000 -0.04103 -0.04089 2.71258 R24 2.75670 -0.01333 0.00000 -0.03482 -0.03467 2.72203 A1 2.10598 0.00174 0.00000 0.00684 0.00679 2.11277 A2 2.04170 0.00277 0.00000 0.01811 0.01812 2.05982 A3 2.13548 -0.00451 0.00000 -0.02499 -0.02497 2.11051 A4 2.10633 0.00131 0.00000 0.00489 0.00485 2.11118 A5 2.04152 0.00284 0.00000 0.01831 0.01822 2.05974 A6 2.13530 -0.00415 0.00000 -0.02304 -0.02312 2.11218 A7 2.13472 -0.00113 0.00000 -0.00740 -0.00727 2.12745 A8 2.13276 -0.00391 0.00000 -0.02296 -0.02305 2.10972 A9 2.01527 0.00502 0.00000 0.03003 0.02993 2.04519 A10 1.98783 -0.00072 0.00000 -0.00373 -0.00414 1.98368 A11 1.88617 0.00131 0.00000 0.02231 0.02217 1.90834 A12 1.92299 -0.00087 0.00000 -0.01745 -0.01751 1.90548 A13 1.91226 0.00133 0.00000 0.02300 0.02276 1.93502 A14 1.90859 0.00049 0.00000 -0.00452 -0.00455 1.90404 A15 1.84007 -0.00158 0.00000 -0.02033 -0.02013 1.81994 A16 1.98949 0.00015 0.00000 -0.00144 -0.00140 1.98809 A17 1.90558 0.00054 0.00000 0.00703 0.00710 1.91268 A18 1.91165 0.00105 0.00000 0.00994 0.00983 1.92149 A19 1.92182 -0.00045 0.00000 -0.00234 -0.00243 1.91939 A20 1.88262 -0.00051 0.00000 -0.00292 -0.00287 1.87975 A21 1.84721 -0.00085 0.00000 -0.01108 -0.01111 1.83610 A22 2.13362 -0.00193 0.00000 -0.01108 -0.01122 2.12240 A23 2.13399 -0.00352 0.00000 -0.02142 -0.02152 2.11247 A24 2.01509 0.00543 0.00000 0.03159 0.03143 2.04651 A25 2.68214 0.01037 0.00000 0.04002 0.04002 2.72216 A26 1.93131 0.00342 0.00000 0.01185 0.01172 1.94304 A27 2.38610 -0.00874 0.00000 -0.04752 -0.04745 2.33864 A28 1.96578 0.00532 0.00000 0.03566 0.03573 2.00151 A29 1.92871 0.00087 0.00000 0.00208 0.00197 1.93068 A30 2.38958 -0.00843 0.00000 -0.04834 -0.04829 2.34129 A31 1.96489 0.00756 0.00000 0.04627 0.04632 2.01121 A32 2.03270 -0.00628 0.00000 -0.07022 -0.07010 1.96260 A33 1.89281 0.00020 0.00000 0.01227 0.01168 1.90449 A34 1.89200 0.00132 0.00000 0.01332 0.01283 1.90483 A35 1.89271 -0.00009 0.00000 0.01173 0.01108 1.90379 A36 1.89173 0.00132 0.00000 0.01321 0.01271 1.90444 A37 1.85401 0.00452 0.00000 0.02818 0.02798 1.88200 A38 1.85477 -0.00441 0.00000 -0.02193 -0.02169 1.83308 A39 1.70820 0.00730 0.00000 0.04134 0.04122 1.74942 A40 2.69899 -0.00305 0.00000 -0.02192 -0.02198 2.67701 A41 1.85597 -0.00439 0.00000 -0.02017 -0.01999 1.83599 D1 0.15705 0.00049 0.00000 0.00782 0.00797 0.16502 D2 -2.97630 -0.00004 0.00000 -0.01427 -0.01441 -2.99071 D3 -2.99088 0.00007 0.00000 0.00033 0.00047 -2.99041 D4 0.15895 -0.00047 0.00000 -0.02176 -0.02191 0.13705 D5 0.02596 0.00012 0.00000 0.01111 0.01099 0.03694 D6 3.13259 -0.00069 0.00000 -0.02085 -0.02038 3.11221 D7 -3.10895 0.00054 0.00000 0.01884 0.01854 -3.09041 D8 -0.00232 -0.00027 0.00000 -0.01311 -0.01282 -0.01514 D9 0.02929 0.00010 0.00000 -0.00654 -0.00657 0.02272 D10 3.13756 -0.00021 0.00000 -0.01844 -0.01821 3.11935 D11 -3.12100 0.00069 0.00000 0.01696 0.01669 -3.10431 D12 -0.01273 0.00039 0.00000 0.00506 0.00504 -0.00768 D13 -0.35954 -0.00071 0.00000 -0.01026 -0.01028 -0.36982 D14 1.76961 0.00145 0.00000 0.03287 0.03291 1.80251 D15 -2.51150 -0.00016 0.00000 0.01186 0.01175 -2.49975 D16 2.81328 -0.00027 0.00000 0.00179 0.00187 2.81515 D17 -1.34075 0.00189 0.00000 0.04492 0.04505 -1.29570 D18 0.66133 0.00028 0.00000 0.02391 0.02390 0.68523 D19 0.49694 0.00132 0.00000 0.02764 0.02778 0.52473 D20 2.65406 0.00125 0.00000 0.02894 0.02905 2.68311 D21 -1.61386 0.00111 0.00000 0.02512 0.02523 -1.58864 D22 -1.61775 -0.00084 0.00000 -0.01543 -0.01541 -1.63316 D23 0.53937 -0.00091 0.00000 -0.01414 -0.01414 0.52523 D24 2.55463 -0.00105 0.00000 -0.01796 -0.01797 2.53667 D25 2.65671 0.00004 0.00000 -0.00133 -0.00126 2.65545 D26 -1.46936 -0.00003 0.00000 -0.00003 0.00000 -1.46935 D27 0.54590 -0.00017 0.00000 -0.00385 -0.00382 0.54209 D28 -1.16232 -0.00075 0.00000 -0.02186 -0.02220 -1.18453 D29 1.01268 0.00007 0.00000 0.00294 0.00329 1.01597 D30 3.06478 0.00044 0.00000 -0.00200 -0.00201 3.06277 D31 -0.35664 -0.00094 0.00000 -0.02779 -0.02782 -0.38445 D32 2.81770 -0.00002 0.00000 0.00307 0.00337 2.82107 D33 -2.50494 -0.00140 0.00000 -0.03418 -0.03426 -2.53920 D34 0.66939 -0.00049 0.00000 -0.00332 -0.00307 0.66632 D35 1.77027 0.00013 0.00000 -0.01817 -0.01826 1.75200 D36 -1.33859 0.00105 0.00000 0.01269 0.01293 -1.32566 D37 0.25798 0.00044 0.00000 0.01893 0.01899 0.27697 D38 3.09796 -0.00001 0.00000 0.01845 0.01839 3.11635 D39 0.00004 -0.00017 0.00000 -0.00086 -0.00088 -0.00084 D40 3.13968 -0.00004 0.00000 0.00500 0.00481 -3.13870 D41 -3.14133 -0.00006 0.00000 -0.00239 -0.00232 3.13954 D42 -0.00170 0.00007 0.00000 0.00347 0.00338 0.00168 D43 -0.00131 0.00010 0.00000 0.00091 0.00090 -0.00041 D44 3.14012 0.00002 0.00000 0.00204 0.00203 -3.14104 D45 3.00986 -0.00072 0.00000 -0.00518 -0.00519 3.00467 D46 0.00124 0.00017 0.00000 0.00043 0.00046 0.00171 D47 -0.13028 -0.00080 0.00000 -0.00941 -0.00960 -0.13988 D48 -3.13890 0.00008 0.00000 -0.00380 -0.00395 3.14033 D49 -2.02854 -0.00396 0.00000 -0.03663 -0.03692 -2.06547 D50 2.03219 0.00383 0.00000 0.03505 0.03532 2.06750 D51 0.00200 0.00000 0.00000 -0.00059 -0.00056 0.00144 D52 -0.80082 0.00283 0.00000 0.03217 0.03237 -0.76844 D53 2.02911 0.00310 0.00000 0.03542 0.03567 2.06478 D54 1.42043 -0.00325 0.00000 -0.03775 -0.03803 1.38241 D55 -2.03282 -0.00297 0.00000 -0.03450 -0.03473 -2.06755 D56 -2.83191 -0.00038 0.00000 -0.00314 -0.00323 -2.83514 D57 -0.00198 -0.00010 0.00000 0.00010 0.00007 -0.00191 Item Value Threshold Converged? Maximum Force 0.020083 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.424003 0.001800 NO RMS Displacement 0.105244 0.001200 NO Predicted change in Energy=-4.856767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465414 1.353790 -0.250906 2 6 0 -2.418149 0.851867 1.131498 3 6 0 -2.049492 -0.410719 1.395063 4 6 0 -1.639056 -1.367244 0.300522 5 6 0 -2.162238 -0.967855 -1.103135 6 6 0 -2.326056 0.521834 -1.294516 7 1 0 -2.629947 2.418290 -0.402708 8 1 0 -2.677964 1.538842 1.933506 9 1 0 -1.995166 -0.774568 2.419645 10 1 0 -0.536724 -1.468405 0.296399 11 1 0 -1.494782 -1.373498 -1.873585 12 1 0 -2.388157 0.889297 -2.317540 13 1 0 -2.002232 -2.373401 0.546131 14 1 0 -3.142130 -1.440197 -1.291176 15 6 0 2.640097 1.246192 -0.041453 16 6 0 1.472713 0.617691 -0.042335 17 6 0 3.086623 -0.952768 0.028887 18 1 0 3.362340 -1.460576 0.958718 19 1 0 3.393193 -1.513087 -0.860183 20 8 0 3.701376 0.344071 0.001292 21 8 0 1.658821 -0.764773 -0.001088 22 1 0 2.932010 2.283725 -0.067233 23 1 0 0.446157 0.942133 -0.070318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471463 0.000000 3 C 2.448611 1.341453 0.000000 4 C 2.896717 2.494386 1.510436 0.000000 5 C 2.491635 2.893176 2.562051 1.550318 0.000000 6 C 1.341899 2.450092 2.860066 2.566074 1.510840 7 H 1.087785 2.202800 3.401793 3.975760 3.489316 8 H 2.202516 1.087499 2.117944 3.491605 3.971233 9 H 3.447156 2.117434 1.088626 2.229072 3.532033 10 H 3.461816 3.101743 2.148076 1.106971 2.202622 11 H 3.318631 3.851673 3.452348 2.178898 1.097104 12 H 2.119599 3.449372 3.948184 3.536578 2.230433 13 H 3.839499 3.304239 2.138934 1.097530 2.172842 14 H 3.057199 3.412778 3.077265 2.190447 1.103926 15 C 5.110938 5.207414 5.176985 5.025748 5.393663 16 C 4.011756 4.070815 3.940770 3.706835 4.105134 17 C 6.018605 5.897031 5.342278 4.751591 5.369567 18 H 6.583810 6.228266 5.529966 5.045383 5.917345 19 H 6.550838 6.582666 5.993677 5.166433 5.587407 20 O 6.253994 6.243702 5.965299 5.615901 6.109246 21 O 4.643278 4.529676 3.978213 3.365996 3.981990 22 H 5.480028 5.666690 5.849248 5.861694 6.131658 23 H 2.946068 3.107533 3.194654 3.133506 3.393891 6 7 8 9 10 6 C 0.000000 7 H 2.117597 0.000000 8 H 3.402686 2.496724 0.000000 9 H 3.947802 4.308476 2.460571 0.000000 10 H 3.113482 4.469533 4.038386 2.667703 0.000000 11 H 2.149098 4.222527 4.937164 4.363592 2.373965 12 H 1.088790 2.462288 4.310138 5.036250 3.977341 13 H 3.446046 4.924898 4.205599 2.463001 1.740430 14 H 2.124983 3.992446 4.414600 3.940658 3.051119 15 C 5.172769 5.410885 5.680483 5.623712 4.192300 16 C 4.000974 4.494868 4.688346 4.475033 2.916226 17 C 5.763934 6.650525 6.562482 5.618902 3.669617 18 H 6.431552 7.266813 6.814102 5.595336 3.954924 19 H 6.085997 7.207164 7.346966 6.351149 4.096819 20 O 6.167711 6.674672 6.771773 6.288909 4.618836 21 O 4.382643 5.355999 5.277974 4.383112 2.324654 22 H 5.679590 5.573690 6.002468 6.309895 5.122775 23 H 3.059490 3.428110 3.759189 3.886777 2.628922 11 12 13 14 15 11 H 0.000000 12 H 2.472945 0.000000 13 H 2.666897 4.358297 0.000000 14 H 1.748544 2.654889 2.354981 0.000000 15 C 5.226539 5.530939 5.915905 6.497125 0.000000 16 C 4.015512 4.489615 4.622572 5.204928 1.325821 17 C 4.978522 6.234753 5.308690 6.385727 2.244941 18 H 5.623269 7.023104 5.457299 6.882627 2.974655 19 H 4.993873 6.428013 5.641673 6.549925 2.975079 20 O 5.784917 6.538859 6.341344 7.189413 1.393544 21 O 3.717795 4.947720 4.036142 5.016936 2.237971 22 H 6.019524 5.942432 6.812619 7.229163 1.078124 23 H 3.518688 3.617477 4.167420 4.476806 2.215098 16 17 18 19 20 16 C 0.000000 17 C 2.253025 0.000000 18 H 2.981944 1.094749 0.000000 19 H 2.982839 1.094708 1.819920 0.000000 20 O 2.245821 1.435435 2.070835 2.070301 0.000000 21 O 1.395545 1.440437 2.075414 2.075105 2.324128 22 H 2.214912 3.241609 3.906091 3.906051 2.087793 23 H 1.076969 3.251547 3.916127 3.916250 3.310477 21 22 23 21 O 0.000000 22 H 3.304350 0.000000 23 H 2.094965 2.824773 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 -2.487932 1.339721 -0.244680 2 6 0 -2.432655 0.839679 1.138109 3 6 0 -2.054044 -0.419918 1.401865 4 6 0 -1.640175 -1.374659 0.307059 5 6 0 -2.170681 -0.980610 -1.095359 6 6 0 -2.345872 0.507644 -1.287828 7 1 0 -2.660638 2.402836 -0.397108 8 1 0 -2.694887 1.525643 1.940196 9 1 0 -1.993840 -0.782233 2.426662 10 1 0 -0.537160 -1.467854 0.299540 11 1 0 -1.502755 -1.382268 -1.867488 12 1 0 -2.413873 0.873519 -2.311046 13 1 0 -1.995286 -2.383142 0.554908 14 1 0 -3.147722 -1.460229 -1.279774 15 6 0 2.618862 1.269258 -0.051342 16 6 0 1.456056 0.632335 -0.047834 17 6 0 3.081498 -0.926339 0.019954 18 1 0 3.363826 -1.431114 0.949452 19 1 0 3.389291 -1.485408 -0.869480 20 8 0 3.686767 0.374878 -0.010996 21 8 0 1.652286 -0.748702 -0.005685 22 1 0 2.903182 2.308844 -0.079171 23 1 0 0.427097 0.949319 -0.072903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0630528 0.5035380 0.4799750 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 576.7772299337 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= 1.23D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000255 -0.000798 -0.002620 Ang= 0.32 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=164757679. 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) = -500.530239046 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000461280 0.000112632 0.002531587 2 6 -0.000394238 0.001253600 -0.001896739 3 6 0.000251923 -0.001378865 -0.000021934 4 6 0.001848657 -0.003487058 -0.000379128 5 6 -0.000575347 -0.001092163 0.000413728 6 6 0.001413291 -0.000692234 -0.001171839 7 1 -0.000111156 -0.000008622 -0.000710500 8 1 0.000079889 -0.000432512 0.000505804 9 1 0.000010852 0.001028313 0.000146126 10 1 -0.004741224 0.002896034 -0.000315074 11 1 -0.000046494 -0.000120615 0.000225792 12 1 -0.000022551 0.000920317 0.000605372 13 1 -0.000540864 -0.000352393 -0.000295636 14 1 0.000459060 0.000300383 0.000793906 15 6 0.007298507 0.000452004 0.000042517 16 6 -0.001546342 -0.005082514 0.000095301 17 6 -0.004274750 0.007629204 -0.000251111 18 1 0.001388983 -0.003206087 0.000038111 19 1 0.001369686 -0.003265901 0.000207363 20 8 -0.005562598 -0.002454287 0.000002038 21 8 0.006615523 0.003295338 -0.000273837 22 1 -0.003009304 0.000952398 -0.000025178 23 1 -0.000372783 0.002733029 -0.000266671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007629204 RMS 0.002294508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022194 RMS 0.001056505 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.15D-03 DEPred=-4.86D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0928D-01 Trust test= 1.06D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00520 0.00908 0.01056 Eigenvalues --- 0.01288 0.01432 0.01650 0.01970 0.01998 Eigenvalues --- 0.02011 0.02242 0.02348 0.02584 0.02794 Eigenvalues --- 0.03665 0.03789 0.05235 0.05716 0.05973 Eigenvalues --- 0.07373 0.07696 0.09709 0.09746 0.10978 Eigenvalues --- 0.11413 0.12174 0.13895 0.15275 0.15969 Eigenvalues --- 0.15987 0.15999 0.15999 0.16071 0.19311 Eigenvalues --- 0.21292 0.21955 0.21990 0.23555 0.25161 Eigenvalues --- 0.28055 0.31099 0.31232 0.31899 0.32367 Eigenvalues --- 0.32782 0.33002 0.33974 0.34068 0.34495 Eigenvalues --- 0.35065 0.35097 0.35128 0.35145 0.35903 Eigenvalues --- 0.36196 0.36684 0.37711 0.42121 0.43851 Eigenvalues --- 0.53753 0.54979 0.55704 RFO step: Lambda=-1.55820021D-03 EMin= 2.29807217D-03 Quartic linear search produced a step of 0.21340. Iteration 1 RMS(Cart)= 0.10409346 RMS(Int)= 0.00320920 Iteration 2 RMS(Cart)= 0.00505602 RMS(Int)= 0.00012079 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00012064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78066 -0.00157 0.00297 -0.00531 -0.00227 2.77839 R2 2.53582 0.00059 -0.00020 0.00140 0.00121 2.53703 R3 2.05561 0.00011 0.00020 0.00032 0.00052 2.05614 R4 2.53498 0.00028 -0.00041 0.00091 0.00059 2.53557 R5 2.05508 0.00008 0.00014 0.00024 0.00039 2.05546 R6 2.85431 0.00005 0.00422 -0.00091 0.00333 2.85764 R7 2.05720 -0.00021 0.00031 -0.00077 -0.00046 2.05674 R8 2.92968 -0.00143 0.00399 -0.00748 -0.00358 2.92609 R9 2.09187 -0.00318 -0.00391 -0.01116 -0.01507 2.07680 R10 2.07403 0.00044 -0.00404 0.00248 -0.00157 2.07247 R11 2.85507 0.00064 0.00395 0.00111 0.00499 2.86007 R12 2.07323 -0.00014 -0.00456 0.00047 -0.00409 2.06914 R13 2.08612 -0.00067 -0.00330 -0.00178 -0.00508 2.08104 R14 2.05751 -0.00026 0.00048 -0.00099 -0.00051 2.05701 R15 4.39296 0.00218 0.02847 0.08095 0.10942 4.50238 R16 2.50544 0.00096 -0.00754 0.00453 -0.00306 2.50237 R17 2.63342 -0.00234 -0.00468 -0.00473 -0.00943 2.62399 R18 2.03736 0.00010 0.00412 -0.00057 0.00355 2.04091 R19 2.63720 -0.00139 -0.00358 -0.00277 -0.00637 2.63082 R20 2.03518 0.00119 0.00108 0.00366 0.00474 2.03992 R21 2.06877 0.00187 -0.00107 0.00686 0.00579 2.07457 R22 2.06870 0.00189 -0.00107 0.00692 0.00585 2.07455 R23 2.71258 -0.00248 -0.00873 -0.00697 -0.01564 2.69693 R24 2.72203 -0.00335 -0.00740 -0.01041 -0.01776 2.70427 A1 2.11277 0.00004 0.00145 -0.00223 -0.00094 2.11183 A2 2.05982 0.00070 0.00387 0.00547 0.00938 2.06921 A3 2.11051 -0.00074 -0.00533 -0.00336 -0.00865 2.10186 A4 2.11118 -0.00010 0.00103 -0.00223 -0.00132 2.10986 A5 2.05974 0.00073 0.00389 0.00521 0.00903 2.06877 A6 2.11218 -0.00064 -0.00493 -0.00318 -0.00817 2.10401 A7 2.12745 -0.00009 -0.00155 -0.00300 -0.00477 2.12268 A8 2.10972 -0.00097 -0.00492 -0.00536 -0.01035 2.09937 A9 2.04519 0.00105 0.00639 0.00734 0.01362 2.05881 A10 1.98368 0.00054 -0.00088 -0.00565 -0.00714 1.97654 A11 1.90834 -0.00066 0.00473 -0.01963 -0.01507 1.89326 A12 1.90548 0.00007 -0.00374 0.01333 0.00972 1.91520 A13 1.93502 -0.00093 0.00486 -0.01852 -0.01392 1.92109 A14 1.90404 -0.00018 -0.00097 0.00846 0.00766 1.91170 A15 1.81994 0.00123 -0.00430 0.02534 0.02115 1.84109 A16 1.98809 -0.00062 -0.00030 -0.00906 -0.00977 1.97832 A17 1.91268 0.00007 0.00152 -0.00301 -0.00135 1.91133 A18 1.92149 -0.00023 0.00210 0.00007 0.00225 1.92374 A19 1.91939 0.00001 -0.00052 -0.00014 -0.00061 1.91878 A20 1.87975 0.00071 -0.00061 0.00799 0.00755 1.88730 A21 1.83610 0.00013 -0.00237 0.00547 0.00304 1.83913 A22 2.12240 0.00015 -0.00239 -0.00258 -0.00531 2.11709 A23 2.11247 -0.00117 -0.00459 -0.00619 -0.01072 2.10175 A24 2.04651 0.00102 0.00671 0.00806 0.01479 2.06131 A25 2.72216 0.00064 0.00854 0.00122 0.00976 2.73192 A26 1.94304 -0.00162 0.00250 -0.00731 -0.00485 1.93819 A27 2.33864 -0.00241 -0.01013 -0.01853 -0.02864 2.31001 A28 2.00151 0.00402 0.00762 0.02584 0.03348 2.03499 A29 1.93068 -0.00057 0.00042 -0.00178 -0.00141 1.92927 A30 2.34129 -0.00226 -0.01031 -0.01600 -0.02629 2.31501 A31 2.01121 0.00283 0.00988 0.01778 0.02769 2.03890 A32 1.96260 -0.00248 -0.01496 -0.03006 -0.04495 1.91765 A33 1.90449 0.00089 0.00249 0.01109 0.01336 1.91786 A34 1.90483 0.00075 0.00274 0.00581 0.00836 1.91319 A35 1.90379 0.00081 0.00236 0.01181 0.01397 1.91776 A36 1.90444 0.00076 0.00271 0.00628 0.00880 1.91324 A37 1.88200 -0.00066 0.00597 -0.00403 0.00184 1.88384 A38 1.83308 0.00180 -0.00463 0.00808 0.00355 1.83663 A39 1.74942 0.00067 0.00880 0.00657 0.01535 1.76477 A40 2.67701 -0.00176 -0.00469 -0.01040 -0.01514 2.66187 A41 1.83599 0.00104 -0.00427 0.00504 0.00085 1.83684 D1 0.16502 0.00019 0.00170 0.02162 0.02341 0.18844 D2 -2.99071 -0.00019 -0.00307 0.00510 0.00199 -2.98872 D3 -2.99041 0.00017 0.00010 0.01166 0.01180 -2.97861 D4 0.13705 -0.00021 -0.00468 -0.00486 -0.00963 0.12742 D5 0.03694 0.00010 0.00234 0.00184 0.00409 0.04103 D6 3.11221 0.00006 -0.00435 -0.01082 -0.01493 3.09728 D7 -3.09041 0.00011 0.00396 0.01202 0.01578 -3.07463 D8 -0.01514 0.00007 -0.00274 -0.00064 -0.00324 -0.01838 D9 0.02272 -0.00044 -0.00140 -0.00426 -0.00568 0.01703 D10 3.11935 -0.00072 -0.00389 -0.03185 -0.03545 3.08390 D11 -3.10431 -0.00007 0.00356 0.01270 0.01603 -3.08828 D12 -0.00768 -0.00034 0.00108 -0.01490 -0.01373 -0.02141 D13 -0.36982 0.00003 -0.00219 -0.03338 -0.03562 -0.40544 D14 1.80251 -0.00131 0.00702 -0.07693 -0.06989 1.73263 D15 -2.49975 -0.00016 0.00251 -0.05020 -0.04774 -2.54748 D16 2.81515 0.00035 0.00040 -0.00645 -0.00595 2.80920 D17 -1.29570 -0.00099 0.00961 -0.05001 -0.04021 -1.33591 D18 0.68523 0.00016 0.00510 -0.02328 -0.01806 0.66717 D19 0.52473 0.00007 0.00593 0.05154 0.05755 0.58228 D20 2.68311 -0.00031 0.00620 0.04250 0.04875 2.73186 D21 -1.58864 -0.00025 0.00538 0.04742 0.05292 -1.53572 D22 -1.63316 0.00126 -0.00329 0.09621 0.09290 -1.54026 D23 0.52523 0.00088 -0.00302 0.08717 0.08410 0.60933 D24 2.53667 0.00094 -0.00383 0.09209 0.08827 2.62493 D25 2.65545 0.00039 -0.00027 0.07106 0.07080 2.72625 D26 -1.46935 0.00001 0.00000 0.06202 0.06200 -1.40735 D27 0.54209 0.00007 -0.00081 0.06694 0.06617 0.60825 D28 -1.18453 0.00009 -0.00474 -0.04400 -0.04884 -1.23337 D29 1.01597 -0.00035 0.00070 -0.07874 -0.07795 0.93803 D30 3.06277 -0.00033 -0.00043 -0.06355 -0.06397 2.99880 D31 -0.38445 -0.00020 -0.00594 -0.03846 -0.04438 -0.42884 D32 2.82107 -0.00007 0.00072 -0.02576 -0.02488 2.79619 D33 -2.53920 0.00016 -0.00731 -0.02781 -0.03511 -2.57431 D34 0.66632 0.00028 -0.00066 -0.01511 -0.01561 0.65071 D35 1.75200 -0.00038 -0.00390 -0.03853 -0.04251 1.70950 D36 -1.32566 -0.00026 0.00276 -0.02582 -0.02300 -1.34866 D37 0.27697 -0.00036 0.00405 -0.08124 -0.07716 0.19981 D38 3.11635 -0.00013 0.00392 -0.06920 -0.06530 3.05105 D39 -0.00084 -0.00006 -0.00019 0.00222 0.00206 0.00122 D40 -3.13870 -0.00006 0.00103 0.00345 0.00444 -3.13426 D41 3.13954 0.00003 -0.00049 0.00131 0.00085 3.14039 D42 0.00168 0.00003 0.00072 0.00254 0.00324 0.00492 D43 -0.00041 0.00005 0.00019 0.00087 0.00104 0.00063 D44 -3.14104 -0.00002 0.00043 0.00162 0.00207 -3.13897 D45 3.00467 -0.00039 -0.00111 -0.00200 -0.00297 3.00170 D46 0.00171 0.00004 0.00010 -0.00430 -0.00422 -0.00251 D47 -0.13988 -0.00040 -0.00205 -0.00304 -0.00505 -0.14494 D48 3.14033 0.00003 -0.00084 -0.00534 -0.00630 3.13403 D49 -2.06547 -0.00103 -0.00788 -0.01428 -0.02228 -2.08774 D50 2.06750 0.00095 0.00754 0.00824 0.01592 2.08342 D51 0.00144 -0.00002 -0.00012 -0.00349 -0.00361 -0.00216 D52 -0.76844 0.00091 0.00691 0.00666 0.01366 -0.75478 D53 2.06478 0.00109 0.00761 0.01890 0.02659 2.09137 D54 1.38241 -0.00120 -0.00811 -0.02279 -0.03098 1.35143 D55 -2.06755 -0.00102 -0.00741 -0.01055 -0.01805 -2.08560 D56 -2.83514 -0.00019 -0.00069 -0.00751 -0.00818 -2.84332 D57 -0.00191 -0.00001 0.00001 0.00473 0.00475 0.00284 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.443196 0.001800 NO RMS Displacement 0.105286 0.001200 NO Predicted change in Energy=-9.631413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374135 1.352166 -0.180450 2 6 0 -2.420913 0.795695 1.179630 3 6 0 -2.111589 -0.489631 1.408947 4 6 0 -1.682545 -1.413435 0.291247 5 6 0 -2.170088 -0.952063 -1.104120 6 6 0 -2.233306 0.553043 -1.250018 7 1 0 -2.480424 2.427683 -0.306322 8 1 0 -2.679634 1.457513 2.003136 9 1 0 -2.097350 -0.877786 2.425661 10 1 0 -0.586104 -1.487533 0.302169 11 1 0 -1.519990 -1.375130 -1.876959 12 1 0 -2.241125 0.970917 -2.255104 13 1 0 -2.046654 -2.428723 0.489661 14 1 0 -3.172337 -1.358862 -1.310847 15 6 0 2.625272 1.261923 -0.183913 16 6 0 1.464115 0.625457 -0.172572 17 6 0 3.075109 -0.909339 0.115031 18 1 0 3.324606 -1.346317 1.090735 19 1 0 3.427262 -1.567720 -0.689768 20 8 0 3.680919 0.376788 -0.010052 21 8 0 1.657750 -0.740721 0.012385 22 1 0 2.882594 2.304180 -0.301762 23 1 0 0.444387 0.962535 -0.281232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470261 0.000000 3 C 2.446902 1.341764 0.000000 4 C 2.889523 2.492924 1.512198 0.000000 5 C 2.490838 2.886709 2.555928 1.548422 0.000000 6 C 1.342538 2.448932 2.858685 2.558490 1.513482 7 H 1.088062 2.207936 3.404249 3.968361 3.486471 8 H 2.207368 1.087705 2.113554 3.488136 3.964938 9 H 3.441091 2.111356 1.088382 2.239354 3.531311 10 H 3.390261 3.057711 2.132574 1.098997 2.184807 11 H 3.323530 3.855760 3.454168 2.174629 1.094940 12 H 2.113583 3.443897 3.946549 3.532853 2.242246 13 H 3.853754 3.318584 2.146947 1.096701 2.176212 14 H 3.043780 3.377756 3.045986 2.188416 1.101237 15 C 5.000223 5.247914 5.295563 5.093192 5.361342 16 C 3.906448 4.117145 4.065745 3.778052 4.069863 17 C 5.907282 5.852075 5.362109 4.787529 5.385188 18 H 6.432214 6.132463 5.512475 5.071020 5.929965 19 H 6.514702 6.578870 6.020444 5.205412 5.646330 20 O 6.135478 6.230826 6.026391 5.662369 6.098944 21 O 4.546808 4.512043 4.027573 3.418754 3.992943 22 H 5.343618 5.709399 5.972752 5.917163 6.064362 23 H 2.847110 3.220543 3.390944 3.239877 3.343398 6 7 8 9 10 6 C 0.000000 7 H 2.113269 0.000000 8 H 3.405920 2.512869 0.000000 9 H 3.946691 4.305416 2.443605 0.000000 10 H 3.047377 4.391768 3.993677 2.676728 0.000000 11 H 2.149355 4.225011 4.942042 4.369581 2.373474 12 H 1.088521 2.444828 4.308327 5.034673 3.914424 13 H 3.457203 4.940286 4.218306 2.481143 1.747627 14 H 2.130930 3.978158 4.376895 3.917719 3.050734 15 C 5.024427 5.238522 5.741382 5.804428 4.255433 16 C 3.851890 4.338813 4.753597 4.657745 2.982197 17 C 5.672847 6.494398 6.502615 5.665187 3.711308 18 H 6.322742 7.063513 6.689158 5.603495 3.991920 19 H 6.070711 7.142200 7.327888 6.379909 4.134909 20 O 6.045381 6.500469 6.758516 6.394924 4.666975 21 O 4.290432 5.221575 5.254353 4.465811 2.382558 22 H 5.489817 5.364441 6.080114 6.508731 5.174329 23 H 2.876850 3.271361 3.901647 4.144210 2.721231 11 12 13 14 15 11 H 0.000000 12 H 2.483337 0.000000 13 H 2.643544 4.373684 0.000000 14 H 1.746710 2.680792 2.377729 0.000000 15 C 5.196504 5.296823 5.991783 6.461483 0.000000 16 C 3.976452 4.264398 4.700220 5.170095 1.324199 17 C 5.029903 6.116800 5.355496 6.423845 2.237431 18 H 5.681386 6.895039 5.512107 6.926617 2.986086 19 H 5.091347 6.405120 5.665345 6.632048 2.984284 20 O 5.796897 6.361120 6.397320 7.188301 1.388554 21 O 3.751018 4.824152 4.098751 5.046066 2.232759 22 H 5.949900 5.643193 6.879259 7.148308 1.080001 23 H 3.445257 3.332899 4.277872 4.419240 2.203489 16 17 18 19 20 16 C 0.000000 17 C 2.243572 0.000000 18 H 2.990862 1.097814 0.000000 19 H 2.988554 1.097806 1.797150 0.000000 20 O 2.236620 1.427156 2.075519 2.075443 0.000000 21 O 1.392172 1.431040 2.075570 2.075600 2.311394 22 H 2.201564 3.246149 3.931990 3.929226 2.106480 23 H 1.079479 3.252943 3.938115 3.932764 3.300270 21 22 23 21 O 0.000000 22 H 3.297021 0.000000 23 H 2.111763 2.783036 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 -2.370821 1.393735 -0.034264 2 6 0 -2.439731 0.671501 1.244523 3 6 0 -2.145558 -0.635776 1.313946 4 6 0 -1.711566 -1.416659 0.093857 5 6 0 -2.177384 -0.778444 -1.237799 6 6 0 -2.224412 0.733677 -1.194133 7 1 0 -2.465266 2.477652 -0.025182 8 1 0 -2.702284 1.227534 2.141738 9 1 0 -2.147603 -1.148610 2.273931 10 1 0 -0.616101 -1.503630 0.107520 11 1 0 -1.521848 -1.108304 -2.050423 12 1 0 -2.215808 1.274462 -2.138778 13 1 0 -2.087783 -2.444744 0.159096 14 1 0 -3.180839 -1.144998 -1.505081 15 6 0 2.627157 1.249504 0.006311 16 6 0 1.459922 0.629494 -0.075258 17 6 0 3.052502 -0.946938 0.035054 18 1 0 3.285726 -1.505652 0.950826 19 1 0 3.408277 -1.502939 -0.842138 20 8 0 3.672070 0.337957 0.079263 21 8 0 1.638196 -0.751146 -0.061279 22 1 0 2.895861 2.295408 0.023199 23 1 0 0.444882 0.988771 -0.151991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0489613 0.5086940 0.4838325 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 577.8078217066 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= 1.28D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997892 -0.064341 0.005077 0.006806 Ang= -7.44 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=164757679. 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) = -500.531294446 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 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 -0.001150275 -0.000088094 0.002045853 2 6 0.000922656 0.001431055 -0.000878363 3 6 0.000171299 -0.000662902 -0.000507915 4 6 -0.001761378 0.000361368 0.000124900 5 6 0.000576842 0.001022187 0.000837014 6 6 -0.000324714 -0.001402967 -0.000585062 7 1 0.000184069 0.000048643 0.000334001 8 1 -0.000142587 0.000150476 -0.000292709 9 1 -0.000611560 -0.000422108 -0.000261101 10 1 0.000461062 0.000394600 0.000103231 11 1 0.000651123 -0.000923463 -0.000675765 12 1 0.000523773 -0.000294961 -0.000015001 13 1 -0.000021097 -0.000510049 -0.000463131 14 1 -0.001220033 0.000119915 0.000554031 15 6 0.003879756 0.003415596 -0.000449471 16 6 -0.004032681 -0.001378074 -0.000031193 17 6 0.000060259 -0.001503778 0.000423237 18 1 0.000131286 0.000146908 0.001197028 19 1 0.000296756 -0.000194428 -0.001262714 20 8 0.000735717 0.000276418 0.000141494 21 8 0.000560536 0.001926161 -0.000603413 22 1 -0.000122039 -0.001262146 0.000192272 23 1 0.000231234 -0.000650357 0.000072775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032681 RMS 0.001084707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004356314 RMS 0.000699093 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-9.63D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 8.4853D-01 1.0079D+00 Trust test= 1.10D+00 RLast= 3.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00234 0.00471 0.00910 0.01054 Eigenvalues --- 0.01292 0.01448 0.01642 0.01971 0.01988 Eigenvalues --- 0.02042 0.02185 0.02233 0.02346 0.02566 Eigenvalues --- 0.03838 0.03915 0.05328 0.05787 0.05853 Eigenvalues --- 0.07506 0.07915 0.09611 0.09643 0.11030 Eigenvalues --- 0.11490 0.12068 0.13390 0.15945 0.15959 Eigenvalues --- 0.15994 0.15996 0.16033 0.16493 0.19121 Eigenvalues --- 0.21152 0.21963 0.21989 0.23472 0.25181 Eigenvalues --- 0.27996 0.31131 0.31734 0.32339 0.32661 Eigenvalues --- 0.32960 0.33161 0.33854 0.33975 0.34717 Eigenvalues --- 0.35065 0.35097 0.35128 0.35147 0.35949 Eigenvalues --- 0.36332 0.36769 0.38070 0.42251 0.44185 Eigenvalues --- 0.53708 0.55348 0.58669 RFO step: Lambda=-4.69619484D-04 EMin= 2.28935911D-03 Quartic linear search produced a step of 0.12737. Iteration 1 RMS(Cart)= 0.05480671 RMS(Int)= 0.00077413 Iteration 2 RMS(Cart)= 0.00123836 RMS(Int)= 0.00005450 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77839 -0.00166 -0.00029 -0.00344 -0.00366 2.77473 R2 2.53703 0.00128 0.00015 0.00277 0.00297 2.54000 R3 2.05614 -0.00001 0.00007 0.00007 0.00013 2.05627 R4 2.53557 0.00061 0.00007 0.00126 0.00137 2.53693 R5 2.05546 -0.00010 0.00005 -0.00023 -0.00018 2.05529 R6 2.85764 -0.00052 0.00042 -0.00079 -0.00040 2.85724 R7 2.05674 -0.00010 -0.00006 -0.00025 -0.00031 2.05643 R8 2.92609 -0.00111 -0.00046 -0.00414 -0.00467 2.92142 R9 2.07680 0.00212 -0.00192 0.00500 0.00308 2.07989 R10 2.07247 0.00040 -0.00020 0.00001 -0.00019 2.07227 R11 2.86007 -0.00090 0.00064 -0.00178 -0.00117 2.85889 R12 2.06914 0.00122 -0.00052 0.00240 0.00188 2.07102 R13 2.08104 0.00096 -0.00065 0.00189 0.00125 2.08228 R14 2.05701 -0.00010 -0.00006 -0.00021 -0.00027 2.05673 R15 4.50238 0.00192 0.01394 0.08617 0.10010 4.60249 R16 2.50237 0.00436 -0.00039 0.00625 0.00586 2.50823 R17 2.62399 0.00042 -0.00120 -0.00072 -0.00192 2.62206 R18 2.04091 -0.00127 0.00045 -0.00220 -0.00175 2.03916 R19 2.63082 -0.00025 -0.00081 -0.00203 -0.00284 2.62798 R20 2.03992 -0.00043 0.00060 -0.00063 -0.00003 2.03989 R21 2.07457 0.00104 0.00074 0.00334 0.00408 2.07865 R22 2.07455 0.00114 0.00075 0.00366 0.00441 2.07896 R23 2.69693 0.00079 -0.00199 -0.00158 -0.00357 2.69337 R24 2.70427 0.00112 -0.00226 -0.00053 -0.00279 2.70148 A1 2.11183 -0.00009 -0.00012 -0.00024 -0.00041 2.11142 A2 2.06921 -0.00029 0.00120 -0.00006 0.00115 2.07035 A3 2.10186 0.00038 -0.00110 0.00045 -0.00064 2.10123 A4 2.10986 -0.00028 -0.00017 -0.00177 -0.00202 2.10784 A5 2.06877 -0.00018 0.00115 0.00076 0.00192 2.07069 A6 2.10401 0.00047 -0.00104 0.00134 0.00031 2.10432 A7 2.12268 0.00021 -0.00061 -0.00236 -0.00315 2.11953 A8 2.09937 0.00019 -0.00132 0.00075 -0.00050 2.09887 A9 2.05881 -0.00039 0.00173 0.00172 0.00352 2.06233 A10 1.97654 0.00003 -0.00091 -0.00470 -0.00589 1.97065 A11 1.89326 -0.00002 -0.00192 0.00264 0.00077 1.89403 A12 1.91520 0.00017 0.00124 0.00214 0.00344 1.91864 A13 1.92109 0.00023 -0.00177 0.00457 0.00283 1.92392 A14 1.91170 -0.00046 0.00098 -0.00529 -0.00423 1.90747 A15 1.84109 0.00006 0.00269 0.00116 0.00383 1.84492 A16 1.97832 0.00002 -0.00125 -0.00500 -0.00654 1.97178 A17 1.91133 -0.00030 -0.00017 0.00066 0.00060 1.91193 A18 1.92374 -0.00016 0.00029 -0.00261 -0.00230 1.92144 A19 1.91878 0.00032 -0.00008 0.00705 0.00706 1.92584 A20 1.88730 -0.00011 0.00096 -0.00353 -0.00252 1.88478 A21 1.83913 0.00025 0.00039 0.00409 0.00444 1.84357 A22 2.11709 0.00005 -0.00068 -0.00260 -0.00342 2.11367 A23 2.10175 0.00030 -0.00137 0.00100 -0.00030 2.10144 A24 2.06131 -0.00034 0.00188 0.00168 0.00363 2.06493 A25 2.73192 0.00229 0.00124 0.01301 0.01426 2.74618 A26 1.93819 -0.00031 -0.00062 0.00020 -0.00043 1.93776 A27 2.31001 0.00035 -0.00365 -0.00345 -0.00710 2.30291 A28 2.03499 -0.00004 0.00426 0.00326 0.00753 2.04251 A29 1.92927 -0.00062 -0.00018 -0.00210 -0.00229 1.92698 A30 2.31501 0.00087 -0.00335 0.00002 -0.00332 2.31169 A31 2.03890 -0.00024 0.00353 0.00207 0.00560 2.04450 A32 1.91765 0.00051 -0.00573 -0.00106 -0.00678 1.91086 A33 1.91786 -0.00025 0.00170 -0.00116 0.00051 1.91837 A34 1.91319 -0.00014 0.00106 0.00102 0.00207 1.91527 A35 1.91776 -0.00039 0.00178 -0.00141 0.00036 1.91812 A36 1.91324 -0.00011 0.00112 0.00124 0.00235 1.91559 A37 1.88384 0.00036 0.00023 0.00144 0.00165 1.88550 A38 1.83663 0.00009 0.00045 -0.00057 -0.00011 1.83652 A39 1.76477 0.00126 0.00196 0.01343 0.01541 1.78019 A40 2.66187 -0.00179 -0.00193 -0.01431 -0.01626 2.64561 A41 1.83684 0.00048 0.00011 0.00104 0.00116 1.83800 D1 0.18844 -0.00025 0.00298 0.00001 0.00297 0.19141 D2 -2.98872 0.00009 0.00025 0.01056 0.01079 -2.97793 D3 -2.97861 -0.00007 0.00150 0.00663 0.00813 -2.97048 D4 0.12742 0.00027 -0.00123 0.01718 0.01595 0.14336 D5 0.04103 0.00002 0.00052 0.00547 0.00598 0.04702 D6 3.09728 0.00015 -0.00190 0.00664 0.00477 3.10205 D7 -3.07463 -0.00016 0.00201 -0.00127 0.00071 -3.07392 D8 -0.01838 -0.00002 -0.00041 -0.00010 -0.00050 -0.01888 D9 0.01703 0.00032 -0.00072 0.01319 0.01245 0.02948 D10 3.08390 0.00045 -0.00451 0.01513 0.01065 3.09455 D11 -3.08828 -0.00001 0.00204 0.00245 0.00445 -3.08382 D12 -0.02141 0.00012 -0.00175 0.00438 0.00265 -0.01876 D13 -0.40544 -0.00034 -0.00454 -0.02994 -0.03447 -0.43992 D14 1.73263 -0.00005 -0.00890 -0.02535 -0.03425 1.69838 D15 -2.54748 0.00010 -0.00608 -0.02137 -0.02741 -2.57489 D16 2.80920 -0.00050 -0.00076 -0.03180 -0.03255 2.77666 D17 -1.33591 -0.00020 -0.00512 -0.02720 -0.03232 -1.36823 D18 0.66717 -0.00005 -0.00230 -0.02323 -0.02549 0.64168 D19 0.58228 0.00013 0.00733 0.03284 0.04017 0.62244 D20 2.73186 0.00033 0.00621 0.03896 0.04515 2.77701 D21 -1.53572 0.00038 0.00674 0.04279 0.04955 -1.48617 D22 -1.54026 -0.00003 0.01183 0.02937 0.04120 -1.49906 D23 0.60933 0.00017 0.01071 0.03548 0.04618 0.65551 D24 2.62493 0.00022 0.01124 0.03931 0.05058 2.67552 D25 2.72625 0.00003 0.00902 0.02841 0.03741 2.76366 D26 -1.40735 0.00023 0.00790 0.03452 0.04240 -1.36495 D27 0.60825 0.00028 0.00843 0.03835 0.04680 0.65505 D28 -1.23337 -0.00006 -0.00622 -0.02565 -0.03178 -1.26515 D29 0.93803 0.00011 -0.00993 -0.02676 -0.03678 0.90125 D30 2.99880 -0.00028 -0.00815 -0.03003 -0.03817 2.96063 D31 -0.42884 -0.00005 -0.00565 -0.02256 -0.02818 -0.45702 D32 2.79619 -0.00021 -0.00317 -0.02368 -0.02682 2.76937 D33 -2.57431 0.00009 -0.00447 -0.02514 -0.02957 -2.60388 D34 0.65071 -0.00008 -0.00199 -0.02626 -0.02821 0.62251 D35 1.70950 -0.00032 -0.00541 -0.03176 -0.03718 1.67232 D36 -1.34866 -0.00048 -0.00293 -0.03288 -0.03582 -1.38448 D37 0.19981 -0.00012 -0.00983 -0.02043 -0.03024 0.16957 D38 3.05105 -0.00003 -0.00832 -0.01556 -0.02389 3.02716 D39 0.00122 -0.00015 0.00026 -0.00337 -0.00308 -0.00187 D40 -3.13426 -0.00015 0.00057 -0.00108 -0.00049 -3.13475 D41 3.14039 0.00002 0.00011 0.00037 0.00047 3.14086 D42 0.00492 0.00002 0.00041 0.00265 0.00306 0.00798 D43 0.00063 0.00012 0.00013 0.00438 0.00450 0.00513 D44 -3.13897 -0.00003 0.00026 0.00131 0.00156 -3.13741 D45 3.00170 -0.00033 -0.00038 -0.00074 -0.00103 3.00067 D46 -0.00251 0.00012 -0.00054 0.00085 0.00029 -0.00222 D47 -0.14494 -0.00033 -0.00064 -0.00263 -0.00320 -0.14814 D48 3.13403 0.00012 -0.00080 -0.00104 -0.00189 3.13215 D49 -2.08774 0.00006 -0.00284 -0.00516 -0.00800 -2.09575 D50 2.08342 -0.00017 0.00203 -0.00219 -0.00015 2.08327 D51 -0.00216 -0.00004 -0.00046 -0.00373 -0.00420 -0.00636 D52 -0.75478 -0.00034 0.00174 -0.00377 -0.00201 -0.75679 D53 2.09137 -0.00021 0.00339 0.00191 0.00530 2.09667 D54 1.35143 0.00014 -0.00395 -0.00366 -0.00760 1.34383 D55 -2.08560 0.00027 -0.00230 0.00201 -0.00029 -2.08589 D56 -2.84332 -0.00017 -0.00104 -0.00381 -0.00481 -2.84813 D57 0.00284 -0.00005 0.00061 0.00187 0.00249 0.00533 Item Value Threshold Converged? Maximum Force 0.004356 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.205918 0.001800 NO RMS Displacement 0.054818 0.001200 NO Predicted change in Energy=-2.672835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376973 1.346071 -0.145242 2 6 0 -2.453243 0.767391 1.202083 3 6 0 -2.160971 -0.526037 1.411591 4 6 0 -1.707764 -1.424942 0.283464 5 6 0 -2.196936 -0.944799 -1.102226 6 6 0 -2.229268 0.562536 -1.227316 7 1 0 -2.461786 2.425372 -0.254548 8 1 0 -2.726243 1.414339 2.032640 9 1 0 -2.177752 -0.935666 2.419630 10 1 0 -0.608683 -1.480639 0.300824 11 1 0 -1.564246 -1.378563 -1.884930 12 1 0 -2.210669 0.998262 -2.224492 13 1 0 -2.059670 -2.448935 0.457038 14 1 0 -3.212819 -1.324358 -1.297402 15 6 0 2.678825 1.266672 -0.250956 16 6 0 1.508076 0.641463 -0.237553 17 6 0 3.096873 -0.890617 0.157288 18 1 0 3.321823 -1.290313 1.157077 19 1 0 3.464074 -1.589835 -0.608586 20 8 0 3.718994 0.380951 -0.008458 21 8 0 1.685423 -0.714708 0.014052 22 1 0 2.942515 2.300762 -0.410729 23 1 0 0.496239 0.986234 -0.387768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468323 0.000000 3 C 2.444417 1.342487 0.000000 4 C 2.882732 2.491169 1.511984 0.000000 5 C 2.489241 2.882208 2.548712 1.545950 0.000000 6 C 1.344109 2.448287 2.855431 2.550390 1.512862 7 H 1.088132 2.206978 3.402547 3.960167 3.485220 8 H 2.206767 1.087610 2.114307 3.486894 3.958924 9 H 3.438689 2.111568 1.088218 2.241312 3.521919 10 H 3.363943 3.044389 2.134166 1.100628 2.185914 11 H 3.333267 3.863299 3.456868 2.173634 1.095935 12 H 2.114689 3.442900 3.942976 3.523446 2.243915 13 H 3.855580 3.324868 2.149179 1.096599 2.170846 14 H 3.026104 3.346610 3.013693 2.185051 1.101898 15 C 5.057526 5.357119 5.422314 5.174220 5.421098 16 C 3.949505 4.216688 4.188632 3.857864 4.122013 17 C 5.920920 5.885947 5.417668 4.835904 5.441849 18 H 6.412708 6.130869 5.541654 5.106669 5.973318 19 H 6.553782 6.621909 6.070743 5.250796 5.718985 20 O 6.173409 6.301687 6.116630 5.726794 6.160533 21 O 4.557987 4.553745 4.096762 3.477173 4.046199 22 H 5.410995 5.836660 6.112055 5.998989 6.117662 23 H 2.905795 3.357821 3.547594 3.334958 3.390063 6 7 8 9 10 6 C 0.000000 7 H 2.114356 0.000000 8 H 3.405857 2.514629 0.000000 9 H 3.943028 4.304472 2.443998 0.000000 10 H 3.022593 4.358825 3.982982 2.692268 0.000000 11 H 2.154663 4.234813 4.949535 4.370558 2.387685 12 H 1.088377 2.445482 4.308377 5.030808 3.884396 13 H 3.454673 4.942360 4.225131 2.481067 1.751389 14 H 2.129003 3.963846 4.338940 3.877985 3.059456 15 C 5.053559 5.269580 5.869529 5.963946 4.319709 16 C 3.866988 4.352289 4.866269 4.809707 3.045297 17 C 5.691798 6.485683 6.537466 5.739503 3.754981 18 H 6.319255 7.017773 6.682878 5.653772 4.027192 19 H 6.117980 7.166802 7.370290 6.436476 4.174483 20 O 6.074571 6.514773 6.839230 6.511582 4.721225 21 O 4.300831 5.208799 5.298145 4.556287 2.435531 22 H 5.516846 5.407993 6.236235 6.685995 5.236059 23 H 2.883184 3.292230 4.052905 4.327286 2.789350 11 12 13 14 15 11 H 0.000000 12 H 2.486455 0.000000 13 H 2.622205 4.369962 0.000000 14 H 1.750977 2.694135 2.381698 0.000000 15 C 5.260303 5.279587 6.063029 6.520733 0.000000 16 C 4.029083 4.231346 4.770936 5.222507 1.327298 17 C 5.112218 6.116432 5.395196 6.489721 2.235021 18 H 5.756324 6.876122 5.549138 6.980485 2.989008 19 H 5.192080 6.442989 5.690813 6.717578 2.983982 20 O 5.876195 6.360251 6.451194 7.253930 1.387537 21 O 3.821934 4.808833 4.150843 5.107285 2.232250 22 H 6.001799 5.616187 6.952302 7.198321 1.079076 23 H 3.475537 3.271246 4.364258 4.463562 2.204778 16 17 18 19 20 16 C 0.000000 17 C 2.242197 0.000000 18 H 2.994400 1.099972 0.000000 19 H 2.990366 1.100139 1.796529 0.000000 20 O 2.237971 1.425269 2.075895 2.075846 0.000000 21 O 1.390668 1.429564 2.077410 2.077769 2.310062 22 H 2.200200 3.245208 3.936713 3.930384 2.109602 23 H 1.079465 3.253145 3.943746 3.936107 3.300969 21 22 23 21 O 0.000000 22 H 3.294508 0.000000 23 H 2.113959 2.777189 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 -2.366734 1.401810 0.061458 2 6 0 -2.478728 0.594409 1.282742 3 6 0 -2.213219 -0.721412 1.262932 4 6 0 -1.754495 -1.414484 -0.000128 5 6 0 -2.208755 -0.685533 -1.285523 6 6 0 -2.212263 0.820356 -1.140490 7 1 0 -2.430513 2.484859 0.144927 8 1 0 -2.756070 1.088806 2.210939 9 1 0 -2.256331 -1.303373 2.181453 10 1 0 -0.657089 -1.495056 0.024143 11 1 0 -1.569013 -0.986127 -2.123048 12 1 0 -2.167081 1.426023 -2.043646 13 1 0 -2.127541 -2.445537 -0.017311 14 1 0 -3.227247 -1.003273 -1.561010 15 6 0 2.687988 1.238136 0.022035 16 6 0 1.506411 0.644815 -0.094425 17 6 0 3.060304 -0.965529 0.045771 18 1 0 3.259173 -1.541239 0.961711 19 1 0 3.429671 -1.524800 -0.826633 20 8 0 3.707668 0.302127 0.118983 21 8 0 1.655133 -0.737851 -0.085788 22 1 0 2.972763 2.278489 0.053221 23 1 0 0.503813 1.031618 -0.196535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506151 0.4982719 0.4741714 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 575.8115286539 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= 1.31D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 -0.027042 0.001863 0.003492 Ang= -3.13 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=164757679. 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) = -500.531679747 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0094 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 -0.000004365 -0.000157961 0.000326473 2 6 0.000226835 0.000237995 -0.000386659 3 6 0.000295063 -0.000058742 -0.000096934 4 6 -0.001740541 -0.000206193 0.000251419 5 6 0.000843090 0.000931010 0.000531805 6 6 -0.000156703 -0.000251155 -0.000054246 7 1 0.000084036 0.000002648 0.000333774 8 1 -0.000192166 0.000205419 -0.000291150 9 1 -0.000248845 -0.000430388 -0.000194767 10 1 -0.000175042 0.000473593 -0.000085883 11 1 0.000075881 -0.000346493 -0.000337620 12 1 0.000241350 -0.000286707 -0.000108423 13 1 0.000336477 -0.000545061 -0.000071204 14 1 -0.000781176 -0.000152468 0.000406529 15 6 -0.000465208 0.001892736 -0.000388922 16 6 -0.000152976 0.000887310 -0.000506450 17 6 0.001439163 -0.004274983 0.001070171 18 1 -0.000450183 0.000937773 0.000296059 19 1 -0.000414234 0.000718367 -0.000734962 20 8 0.001189121 0.001287060 -0.000074419 21 8 -0.000583989 0.001003471 -0.000473298 22 1 0.000745788 -0.000766371 0.000232405 23 1 -0.000111375 -0.001100860 0.000356304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274983 RMS 0.000799591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001722622 RMS 0.000453739 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.85D-04 DEPred=-2.67D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5273D-01 Trust test= 1.44D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00215 0.00249 0.00260 0.00916 0.01053 Eigenvalues --- 0.01288 0.01425 0.01643 0.01843 0.01972 Eigenvalues --- 0.01987 0.02101 0.02230 0.02345 0.02563 Eigenvalues --- 0.03892 0.04022 0.05338 0.05826 0.05832 Eigenvalues --- 0.07551 0.08237 0.09507 0.09681 0.11340 Eigenvalues --- 0.11506 0.12014 0.13667 0.15945 0.15959 Eigenvalues --- 0.15995 0.15997 0.16080 0.17548 0.19009 Eigenvalues --- 0.21185 0.21983 0.22111 0.23299 0.24787 Eigenvalues --- 0.27921 0.31121 0.31742 0.32339 0.32477 Eigenvalues --- 0.32899 0.33056 0.33973 0.34498 0.35064 Eigenvalues --- 0.35095 0.35128 0.35145 0.35533 0.35981 Eigenvalues --- 0.36732 0.36952 0.37859 0.42208 0.44592 Eigenvalues --- 0.53726 0.55319 0.57946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.30620554D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14900 -1.14900 Iteration 1 RMS(Cart)= 0.07645622 RMS(Int)= 0.00226271 Iteration 2 RMS(Cart)= 0.00377092 RMS(Int)= 0.00034744 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00034743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77473 -0.00057 -0.00421 -0.00017 -0.00395 2.77078 R2 2.54000 0.00010 0.00341 0.00011 0.00380 2.54380 R3 2.05627 -0.00004 0.00015 -0.00005 0.00010 2.05637 R4 2.53693 0.00026 0.00157 0.00094 0.00269 2.53963 R5 2.05529 -0.00005 -0.00021 -0.00009 -0.00029 2.05499 R6 2.85724 -0.00048 -0.00046 -0.00132 -0.00202 2.85522 R7 2.05643 -0.00001 -0.00036 0.00000 -0.00035 2.05608 R8 2.92142 -0.00060 -0.00537 -0.00392 -0.00975 2.91167 R9 2.07989 0.00096 0.00354 -0.00034 0.00320 2.08309 R10 2.07227 0.00039 -0.00022 0.00067 0.00045 2.07272 R11 2.85889 -0.00051 -0.00135 -0.00083 -0.00230 2.85659 R12 2.07102 0.00042 0.00216 -0.00069 0.00147 2.07249 R13 2.08228 0.00070 0.00143 0.00148 0.00291 2.08520 R14 2.05673 -0.00001 -0.00031 0.00005 -0.00026 2.05647 R15 4.60249 0.00134 0.11502 0.10147 0.21649 4.81898 R16 2.50823 0.00124 0.00673 -0.00117 0.00556 2.51379 R17 2.62206 0.00082 -0.00221 0.00027 -0.00193 2.62014 R18 2.03916 -0.00059 -0.00201 -0.00023 -0.00224 2.03692 R19 2.62798 0.00044 -0.00327 -0.00025 -0.00353 2.62445 R20 2.03989 -0.00030 -0.00003 0.00002 -0.00001 2.03988 R21 2.07865 -0.00016 0.00469 -0.00116 0.00352 2.08217 R22 2.07896 -0.00008 0.00507 -0.00078 0.00429 2.08325 R23 2.69337 0.00172 -0.00410 0.00389 -0.00020 2.69317 R24 2.70148 0.00118 -0.00320 0.00033 -0.00289 2.69860 A1 2.11142 -0.00004 -0.00047 -0.00174 -0.00260 2.10883 A2 2.07035 -0.00031 0.00132 0.00030 0.00179 2.07214 A3 2.10123 0.00035 -0.00073 0.00118 0.00063 2.10185 A4 2.10784 0.00004 -0.00232 -0.00081 -0.00363 2.10421 A5 2.07069 -0.00039 0.00221 -0.00074 0.00171 2.07240 A6 2.10432 0.00035 0.00036 0.00134 0.00193 2.10625 A7 2.11953 -0.00014 -0.00361 -0.00732 -0.01205 2.10748 A8 2.09887 0.00045 -0.00057 0.00371 0.00370 2.10257 A9 2.06233 -0.00030 0.00405 0.00327 0.00786 2.07020 A10 1.97065 0.00002 -0.00677 -0.00854 -0.01693 1.95372 A11 1.89403 0.00005 0.00089 -0.00433 -0.00303 1.89101 A12 1.91864 0.00009 0.00395 0.00968 0.01407 1.93271 A13 1.92392 -0.00017 0.00325 -0.00719 -0.00371 1.92021 A14 1.90747 0.00000 -0.00486 0.00711 0.00287 1.91034 A15 1.84492 0.00002 0.00440 0.00406 0.00819 1.85311 A16 1.97178 0.00022 -0.00752 -0.00721 -0.01661 1.95517 A17 1.91193 -0.00005 0.00069 0.00295 0.00442 1.91635 A18 1.92144 -0.00034 -0.00264 -0.00339 -0.00581 1.91563 A19 1.92584 -0.00009 0.00811 0.00261 0.01131 1.93715 A20 1.88478 0.00012 -0.00289 0.00333 0.00082 1.88561 A21 1.84357 0.00013 0.00510 0.00230 0.00714 1.85071 A22 2.11367 -0.00014 -0.00393 -0.00740 -0.01222 2.10145 A23 2.10144 0.00039 -0.00035 0.00273 0.00283 2.10427 A24 2.06493 -0.00025 0.00417 0.00421 0.00880 2.07373 A25 2.74618 0.00133 0.01638 0.01166 0.02804 2.77422 A26 1.93776 -0.00021 -0.00049 -0.00231 -0.00280 1.93496 A27 2.30291 0.00104 -0.00816 0.00405 -0.00411 2.29880 A28 2.04251 -0.00084 0.00865 -0.00175 0.00689 2.04940 A29 1.92698 0.00021 -0.00263 0.00182 -0.00084 1.92613 A30 2.31169 0.00103 -0.00382 0.00418 0.00037 2.31206 A31 2.04450 -0.00124 0.00643 -0.00594 0.00050 2.04500 A32 1.91086 0.00089 -0.00779 0.00676 -0.00103 1.90983 A33 1.91837 -0.00002 0.00059 -0.00003 0.00051 1.91888 A34 1.91527 -0.00016 0.00238 -0.00095 0.00143 1.91670 A35 1.91812 -0.00006 0.00042 0.00029 0.00077 1.91889 A36 1.91559 -0.00024 0.00270 -0.00260 0.00011 1.91570 A37 1.88550 -0.00042 0.00190 -0.00364 -0.00177 1.88373 A38 1.83652 0.00017 -0.00013 0.00266 0.00253 1.83905 A39 1.78019 0.00090 0.01771 0.01448 0.03229 1.81248 A40 2.64561 -0.00118 -0.01868 -0.01606 -0.03480 2.61081 A41 1.83800 0.00025 0.00133 0.00146 0.00283 1.84084 D1 0.19141 0.00009 0.00342 0.03203 0.03523 0.22664 D2 -2.97793 0.00015 0.01240 0.02356 0.03585 -2.94208 D3 -2.97048 0.00003 0.00934 0.01758 0.02683 -2.94365 D4 0.14336 0.00009 0.01832 0.00910 0.02745 0.17081 D5 0.04702 -0.00013 0.00688 -0.00852 -0.00164 0.04538 D6 3.10205 -0.00008 0.00548 -0.01463 -0.00896 3.09309 D7 -3.07392 -0.00006 0.00082 0.00620 0.00689 -3.06703 D8 -0.01888 -0.00001 -0.00057 0.00009 -0.00043 -0.01932 D9 0.02948 -0.00002 0.01431 -0.00658 0.00770 0.03719 D10 3.09455 0.00004 0.01223 -0.01157 0.00081 3.09536 D11 -3.08382 -0.00007 0.00512 0.00210 0.00708 -3.07674 D12 -0.01876 -0.00001 0.00304 -0.00290 0.00019 -0.01857 D13 -0.43992 -0.00005 -0.03961 -0.03718 -0.07656 -0.51647 D14 1.69838 -0.00022 -0.03935 -0.05512 -0.09437 1.60401 D15 -2.57489 -0.00012 -0.03150 -0.04746 -0.07858 -2.65347 D16 2.77666 -0.00014 -0.03740 -0.03232 -0.06964 2.70702 D17 -1.36823 -0.00031 -0.03714 -0.05026 -0.08745 -1.45568 D18 0.64168 -0.00021 -0.02928 -0.04260 -0.07166 0.57002 D19 0.62244 0.00014 0.04615 0.05733 0.10346 0.72590 D20 2.77701 0.00014 0.05188 0.05782 0.10961 2.88662 D21 -1.48617 0.00008 0.05693 0.06036 0.11746 -1.36872 D22 -1.49906 0.00019 0.04734 0.07400 0.12137 -1.37769 D23 0.65551 0.00018 0.05307 0.07449 0.12752 0.78304 D24 2.67552 0.00012 0.05812 0.07704 0.13537 2.81089 D25 2.76366 0.00026 0.04299 0.06906 0.11193 2.87559 D26 -1.36495 0.00026 0.04872 0.06955 0.11808 -1.24687 D27 0.65505 0.00020 0.05377 0.07209 0.12593 0.78098 D28 -1.26515 0.00008 -0.03652 0.03141 -0.00442 -1.26958 D29 0.90125 0.00003 -0.04225 0.01311 -0.02984 0.87141 D30 2.96063 -0.00005 -0.04386 0.02013 -0.02371 2.93692 D31 -0.45702 -0.00001 -0.03238 -0.03574 -0.06779 -0.52481 D32 2.76937 -0.00009 -0.03082 -0.02970 -0.06033 2.70904 D33 -2.60388 -0.00003 -0.03398 -0.03637 -0.06995 -2.67383 D34 0.62251 -0.00011 -0.03241 -0.03032 -0.06249 0.56002 D35 1.67232 -0.00021 -0.04272 -0.04236 -0.08508 1.58724 D36 -1.38448 -0.00029 -0.04116 -0.03631 -0.07761 -1.46209 D37 0.16957 0.00005 -0.03475 0.07041 0.03575 0.20532 D38 3.02716 0.00008 -0.02745 0.07337 0.04584 3.07300 D39 -0.00187 -0.00004 -0.00354 0.00251 -0.00095 -0.00282 D40 -3.13475 -0.00017 -0.00057 -0.00698 -0.00743 3.14101 D41 3.14086 0.00006 0.00054 0.00568 0.00619 -3.13613 D42 0.00798 -0.00007 0.00351 -0.00380 -0.00028 0.00770 D43 0.00513 0.00002 0.00518 -0.00148 0.00366 0.00879 D44 -3.13741 -0.00007 0.00179 -0.00413 -0.00236 -3.13977 D45 3.00067 -0.00026 -0.00118 -0.00520 -0.00603 2.99464 D46 -0.00222 0.00004 0.00033 -0.00241 -0.00217 -0.00439 D47 -0.14814 -0.00014 -0.00368 0.00272 -0.00067 -0.14881 D48 3.13215 0.00016 -0.00217 0.00551 0.00320 3.13534 D49 -2.09575 0.00048 -0.00919 0.00332 -0.00586 -2.10160 D50 2.08327 -0.00057 -0.00018 -0.00522 -0.00539 2.07788 D51 -0.00636 0.00001 -0.00483 -0.00004 -0.00490 -0.01126 D52 -0.75679 -0.00047 -0.00231 -0.00514 -0.00739 -0.76418 D53 2.09667 -0.00041 0.00609 -0.00134 0.00474 2.10142 D54 1.34383 0.00037 -0.00873 0.00098 -0.00770 1.33613 D55 -2.08589 0.00043 -0.00034 0.00478 0.00443 -2.08146 D56 -2.84813 -0.00010 -0.00553 -0.00237 -0.00777 -2.85590 D57 0.00533 -0.00003 0.00286 0.00144 0.00436 0.00970 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.291937 0.001800 NO RMS Displacement 0.078684 0.001200 NO Predicted change in Energy=-3.700543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325017 1.316370 -0.147976 2 6 0 -2.480415 0.744041 1.192966 3 6 0 -2.245555 -0.561224 1.410281 4 6 0 -1.770666 -1.457593 0.290517 5 6 0 -2.279949 -0.981361 -1.083480 6 6 0 -2.201713 0.521393 -1.227260 7 1 0 -2.338208 2.398756 -0.259385 8 1 0 -2.764142 1.400647 2.012067 9 1 0 -2.319585 -0.975537 2.413613 10 1 0 -0.668470 -1.471012 0.300519 11 1 0 -1.718732 -1.482128 -1.881635 12 1 0 -2.131800 0.949910 -2.225132 13 1 0 -2.090398 -2.493048 0.459796 14 1 0 -3.333095 -1.282891 -1.215921 15 6 0 2.767241 1.314446 -0.241006 16 6 0 1.579325 0.715787 -0.240150 17 6 0 3.129250 -0.860229 0.134150 18 1 0 3.343569 -1.285278 1.127851 19 1 0 3.480924 -1.555584 -0.645666 20 8 0 3.781827 0.398857 -0.007042 21 8 0 1.724589 -0.645746 -0.008003 22 1 0 3.050948 2.344945 -0.380414 23 1 0 0.575892 1.087119 -0.383207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466231 0.000000 3 C 2.441277 1.343912 0.000000 4 C 2.862595 2.483013 1.510917 0.000000 5 C 2.481284 2.863461 2.529139 1.540790 0.000000 6 C 1.346123 2.446373 2.851421 2.530975 1.511643 7 H 1.088185 2.206270 3.399684 3.936487 3.479615 8 H 2.205837 1.087455 2.116604 3.481417 3.935838 9 H 3.437238 2.114898 1.088031 2.245268 3.497322 10 H 3.273346 2.997677 2.132249 1.102323 2.179925 11 H 3.347350 3.871584 3.458658 2.172911 1.096715 12 H 2.118066 3.441992 3.938616 3.500712 2.248361 13 H 3.864725 3.341915 2.158574 1.096837 2.168600 14 H 2.985445 3.261634 2.932658 2.177398 1.103439 15 C 5.093108 5.469875 5.601162 5.344092 5.608442 16 C 3.951339 4.305358 4.357107 4.028353 4.299477 17 C 5.879304 5.929850 5.532309 4.938671 5.545875 18 H 6.366253 6.167752 5.642901 5.185192 6.050314 19 H 6.496519 6.648789 6.165081 5.335282 5.805951 20 O 6.176993 6.385518 6.265771 5.862178 6.309425 21 O 4.502088 4.588669 4.216718 3.600697 4.160001 22 H 5.478412 5.969455 6.301218 6.177168 6.322743 23 H 2.919445 3.455869 3.727491 3.526443 3.595110 6 7 8 9 10 6 C 0.000000 7 H 2.116578 0.000000 8 H 3.403330 2.517367 0.000000 9 H 3.938356 4.304779 2.450535 0.000000 10 H 2.941874 4.251661 3.945588 2.727058 0.000000 11 H 2.162308 4.251671 4.956227 4.366556 2.421770 12 H 1.088239 2.450698 4.307770 5.025989 3.792244 13 H 3.456212 4.950594 4.245508 2.484506 1.758354 14 H 2.129693 3.931830 4.236152 3.780897 3.071678 15 C 5.127586 5.219356 5.973272 6.177931 4.456023 16 C 3.912598 4.263779 4.940367 5.010442 3.182293 17 C 5.672873 6.377221 6.585606 5.907542 3.850119 18 H 6.289735 6.912244 6.730540 5.815534 4.100663 19 H 6.078194 7.046155 7.402951 6.583429 4.256746 20 O 6.107921 6.443454 6.923157 6.706397 4.836956 21 O 4.273716 5.083158 5.330770 4.725286 2.550094 22 H 5.624317 5.390783 6.358533 6.904695 5.372082 23 H 2.957627 3.198077 4.122070 4.523332 2.925739 11 12 13 14 15 11 H 0.000000 12 H 2.490668 0.000000 13 H 2.577284 4.366293 0.000000 14 H 1.757566 2.728923 2.411805 0.000000 15 C 5.535021 5.298136 6.211666 6.701546 0.000000 16 C 4.289811 4.215141 4.924775 5.392467 1.330241 17 C 5.287068 6.043299 5.478766 6.615379 2.236293 18 H 5.892593 6.798399 5.606515 7.076095 2.994076 19 H 5.345038 6.346249 5.756780 6.843274 2.984990 20 O 6.108057 6.339919 6.562323 7.410248 1.386517 21 O 4.008303 4.725835 4.264445 5.238815 2.232435 22 H 6.296825 5.675384 7.109541 7.390214 1.077892 23 H 3.756543 3.277668 4.542835 4.646562 2.207694 16 17 18 19 20 16 C 0.000000 17 C 2.241918 0.000000 18 H 2.998041 1.101835 0.000000 19 H 2.989924 1.102409 1.799248 0.000000 20 O 2.237365 1.425162 2.077586 2.078033 0.000000 21 O 1.388800 1.428035 2.078525 2.078252 2.307255 22 H 2.199888 3.247160 3.941955 3.933110 2.112072 23 H 1.079458 3.252609 3.946087 3.935985 3.300489 21 22 23 21 O 0.000000 22 H 3.292742 0.000000 23 H 2.112606 2.776335 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 -2.290205 1.425471 0.030559 2 6 0 -2.500839 0.653278 1.259047 3 6 0 -2.326166 -0.679211 1.267028 4 6 0 -1.863281 -1.405106 0.025382 5 6 0 -2.319822 -0.692312 -1.262069 6 6 0 -2.175187 0.808967 -1.160550 7 1 0 -2.255305 2.511197 0.094797 8 1 0 -2.775820 1.182290 2.168492 9 1 0 -2.440990 -1.245174 2.189152 10 1 0 -0.763158 -1.469784 0.051098 11 1 0 -1.761617 -1.083567 -2.121202 12 1 0 -2.064006 1.388246 -2.075066 13 1 0 -2.230101 -2.438773 0.020370 14 1 0 -3.381318 -0.920783 -1.458551 15 6 0 2.798259 1.208196 0.021648 16 6 0 1.586548 0.671477 -0.093373 17 6 0 3.059720 -1.012610 0.047385 18 1 0 3.232686 -1.600655 0.962986 19 1 0 3.400021 -1.589199 -0.828427 20 8 0 3.767736 0.222014 0.121582 21 8 0 1.669018 -0.714819 -0.081285 22 1 0 3.128188 2.233819 0.054748 23 1 0 0.603222 1.105928 -0.191107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0569865 0.4832033 0.4598711 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 572.9616041866 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.008377 0.000738 0.009887 Ang= 1.49 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=164757679. 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) = -500.532081274 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0094 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 -0.000000561 -0.000086912 -0.001664931 2 6 0.000219373 -0.000934235 0.000537397 3 6 0.000238303 0.000660760 0.000684833 4 6 -0.001004047 -0.000664887 -0.000129661 5 6 0.001011745 0.000006951 -0.000140181 6 6 -0.000673143 0.001004218 0.000671152 7 1 0.000100512 0.000040032 0.000348972 8 1 -0.000223496 0.000248804 -0.000182955 9 1 -0.000177946 -0.000212862 -0.000098195 10 1 -0.000334772 -0.000127775 -0.000408247 11 1 -0.000196458 0.000369040 0.000094308 12 1 0.000248172 -0.000247633 -0.000009509 13 1 0.000325269 0.000063086 0.000381852 14 1 -0.000070215 -0.000264422 0.000072326 15 6 -0.004761204 -0.000384135 -0.000078261 16 6 0.002717319 0.003025584 -0.000412791 17 6 0.001919553 -0.004977151 0.000873606 18 1 -0.000642921 0.001425665 -0.000686389 19 1 -0.000704872 0.001596841 0.000169725 20 8 0.002534351 0.001342788 -0.000034701 21 8 -0.001916459 -0.000228895 -0.000199266 22 1 0.001539855 -0.000161974 0.000058186 23 1 -0.000148357 -0.001492890 0.000152731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977151 RMS 0.001216358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828589 RMS 0.000514763 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.02D-04 DEPred=-3.70D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 1.4270D+00 1.5251D+00 Trust test= 1.09D+00 RLast= 5.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00187 0.00240 0.00337 0.00929 0.01053 Eigenvalues --- 0.01292 0.01415 0.01648 0.01789 0.01973 Eigenvalues --- 0.01987 0.02107 0.02242 0.02346 0.02561 Eigenvalues --- 0.04008 0.04136 0.05379 0.05832 0.05924 Eigenvalues --- 0.07457 0.08088 0.09289 0.09529 0.11293 Eigenvalues --- 0.11489 0.11899 0.13716 0.15929 0.15961 Eigenvalues --- 0.15994 0.15997 0.16050 0.16760 0.18694 Eigenvalues --- 0.20850 0.21987 0.22095 0.23272 0.24711 Eigenvalues --- 0.27819 0.31091 0.31642 0.32294 0.32402 Eigenvalues --- 0.32861 0.33054 0.33974 0.34537 0.35064 Eigenvalues --- 0.35099 0.35128 0.35147 0.35269 0.36122 Eigenvalues --- 0.36723 0.36736 0.38174 0.42204 0.44314 Eigenvalues --- 0.53624 0.55284 0.59564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.84320183D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91380 0.41228 -0.32608 Iteration 1 RMS(Cart)= 0.08633088 RMS(Int)= 0.00235772 Iteration 2 RMS(Cart)= 0.00412065 RMS(Int)= 0.00007190 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00007181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77078 0.00072 -0.00085 0.00109 0.00033 2.77111 R2 2.54380 -0.00087 0.00064 -0.00122 -0.00052 2.54329 R3 2.05637 0.00000 0.00003 0.00000 0.00004 2.05641 R4 2.53963 -0.00020 0.00021 0.00002 0.00028 2.53990 R5 2.05499 0.00007 -0.00003 0.00015 0.00012 2.05511 R6 2.85522 0.00036 0.00004 0.00076 0.00075 2.85597 R7 2.05608 0.00000 -0.00007 -0.00004 -0.00011 2.05597 R8 2.91167 0.00001 -0.00068 -0.00145 -0.00223 2.90944 R9 2.08309 0.00020 0.00073 0.00051 0.00124 2.08433 R10 2.07272 -0.00010 -0.00010 0.00006 -0.00005 2.07268 R11 2.85659 0.00026 -0.00018 0.00052 0.00031 2.85690 R12 2.07249 -0.00034 0.00049 -0.00088 -0.00040 2.07209 R13 2.08520 0.00013 0.00016 0.00087 0.00103 2.08623 R14 2.05647 -0.00007 -0.00007 -0.00023 -0.00029 2.05618 R15 4.81898 0.00057 0.01398 0.05216 0.06614 4.88512 R16 2.51379 -0.00159 0.00143 -0.00262 -0.00119 2.51260 R17 2.62014 0.00139 -0.00046 0.00268 0.00222 2.62236 R18 2.03692 0.00024 -0.00038 0.00031 -0.00007 2.03685 R19 2.62445 0.00077 -0.00062 0.00116 0.00053 2.62498 R20 2.03988 -0.00040 -0.00001 -0.00093 -0.00094 2.03894 R21 2.08217 -0.00129 0.00103 -0.00336 -0.00234 2.07983 R22 2.08325 -0.00135 0.00107 -0.00340 -0.00233 2.08092 R23 2.69317 0.00164 -0.00115 0.00540 0.00425 2.69742 R24 2.69860 0.00140 -0.00066 0.00378 0.00312 2.70171 A1 2.10883 -0.00006 0.00009 -0.00099 -0.00095 2.10788 A2 2.07214 -0.00032 0.00022 -0.00154 -0.00130 2.07085 A3 2.10185 0.00037 -0.00026 0.00255 0.00231 2.10417 A4 2.10421 0.00029 -0.00034 0.00076 0.00033 2.10454 A5 2.07240 -0.00047 0.00048 -0.00245 -0.00194 2.07046 A6 2.10625 0.00018 -0.00007 0.00174 0.00171 2.10796 A7 2.10748 -0.00026 0.00001 -0.00213 -0.00235 2.10513 A8 2.10257 0.00030 -0.00048 0.00239 0.00201 2.10458 A9 2.07020 -0.00004 0.00047 0.00043 0.00100 2.07120 A10 1.95372 -0.00010 -0.00046 -0.00160 -0.00238 1.95133 A11 1.89101 0.00042 0.00051 0.00248 0.00310 1.89410 A12 1.93271 -0.00016 -0.00009 0.00106 0.00105 1.93376 A13 1.92021 -0.00040 0.00124 -0.00587 -0.00455 1.91566 A14 1.91034 0.00045 -0.00163 0.00553 0.00402 1.91436 A15 1.85311 -0.00023 0.00054 -0.00175 -0.00127 1.85184 A16 1.95517 0.00029 -0.00070 -0.00051 -0.00159 1.95358 A17 1.91635 0.00007 -0.00018 0.00218 0.00215 1.91850 A18 1.91563 -0.00021 -0.00025 -0.00320 -0.00342 1.91221 A19 1.93715 -0.00016 0.00133 -0.00056 0.00089 1.93804 A20 1.88561 -0.00004 -0.00089 0.00176 0.00092 1.88653 A21 1.85071 0.00002 0.00083 0.00030 0.00109 1.85180 A22 2.10145 -0.00006 -0.00006 -0.00167 -0.00190 2.09954 A23 2.10427 0.00027 -0.00034 0.00222 0.00196 2.10623 A24 2.07373 -0.00020 0.00042 0.00003 0.00053 2.07426 A25 2.77422 0.00103 0.00223 0.00747 0.00970 2.78392 A26 1.93496 0.00055 0.00010 0.00046 0.00055 1.93551 A27 2.29880 0.00128 -0.00196 0.00870 0.00674 2.30554 A28 2.04940 -0.00183 0.00186 -0.00914 -0.00728 2.04212 A29 1.92613 0.00058 -0.00067 0.00158 0.00090 1.92703 A30 2.31206 0.00119 -0.00112 0.00859 0.00748 2.31954 A31 2.04500 -0.00177 0.00178 -0.01017 -0.00838 2.03662 A32 1.90983 0.00090 -0.00212 0.01099 0.00887 1.91870 A33 1.91888 -0.00010 0.00012 -0.00248 -0.00239 1.91649 A34 1.91670 -0.00019 0.00055 -0.00199 -0.00144 1.91525 A35 1.91889 -0.00013 0.00005 -0.00236 -0.00229 1.91660 A36 1.91570 -0.00017 0.00076 -0.00208 -0.00132 1.91438 A37 1.88373 -0.00034 0.00069 -0.00233 -0.00165 1.88207 A38 1.83905 -0.00055 -0.00026 -0.00008 -0.00033 1.83872 A39 1.81248 0.00060 0.00224 0.00794 0.01022 1.82270 A40 2.61081 -0.00037 -0.00230 -0.00779 -0.01012 2.60069 A41 1.84084 -0.00024 0.00013 0.00035 0.00049 1.84133 D1 0.22664 0.00002 -0.00207 0.00917 0.00706 0.23370 D2 -2.94208 0.00009 0.00043 0.01131 0.01170 -2.93038 D3 -2.94365 0.00006 0.00034 0.00979 0.01011 -2.93354 D4 0.17081 0.00012 0.00283 0.01193 0.01475 0.18557 D5 0.04538 -0.00004 0.00209 -0.00326 -0.00117 0.04422 D6 3.09309 0.00003 0.00233 0.00406 0.00643 3.09952 D7 -3.06703 -0.00007 -0.00036 -0.00382 -0.00422 -3.07124 D8 -0.01932 0.00000 -0.00013 0.00350 0.00338 -0.01593 D9 0.03719 -0.00009 0.00340 -0.00571 -0.00233 0.03486 D10 3.09536 0.00005 0.00340 0.00422 0.00765 3.10301 D11 -3.07674 -0.00014 0.00084 -0.00782 -0.00702 -3.08376 D12 -0.01857 -0.00001 0.00085 0.00211 0.00296 -0.01561 D13 -0.51647 0.00025 -0.00464 -0.00277 -0.00738 -0.52385 D14 1.60401 -0.00003 -0.00303 -0.00947 -0.01250 1.59152 D15 -2.65347 -0.00015 -0.00216 -0.00953 -0.01163 -2.66510 D16 2.70702 0.00010 -0.00461 -0.01262 -0.01722 2.68980 D17 -1.45568 -0.00018 -0.00300 -0.01931 -0.02234 -1.47802 D18 0.57002 -0.00030 -0.00213 -0.01938 -0.02147 0.54855 D19 0.72590 -0.00011 0.00418 0.00871 0.01287 0.73877 D20 2.88662 -0.00006 0.00527 0.00921 0.01446 2.90108 D21 -1.36872 -0.00012 0.00603 0.00899 0.01504 -1.35368 D22 -1.37769 -0.00031 0.00297 0.01064 0.01362 -1.36407 D23 0.78304 -0.00026 0.00407 0.01114 0.01521 0.79825 D24 2.81089 -0.00031 0.00482 0.01092 0.01578 2.82667 D25 2.87559 -0.00007 0.00255 0.01291 0.01544 2.89103 D26 -1.24687 -0.00002 0.00365 0.01341 0.01703 -1.22984 D27 0.78098 -0.00007 0.00440 0.01319 0.01761 0.79858 D28 -1.26958 -0.00013 -0.00998 -0.05507 -0.06491 -1.33448 D29 0.87141 -0.00023 -0.00942 -0.05914 -0.06871 0.80270 D30 2.93692 -0.00004 -0.01040 -0.05666 -0.06705 2.86987 D31 -0.52481 0.00006 -0.00335 -0.00550 -0.00878 -0.53360 D32 2.70904 -0.00004 -0.00354 -0.01281 -0.01633 2.69271 D33 -2.67383 -0.00013 -0.00361 -0.00755 -0.01108 -2.68492 D34 0.56002 -0.00023 -0.00381 -0.01486 -0.01862 0.54140 D35 1.58724 -0.00005 -0.00479 -0.00863 -0.01342 1.57382 D36 -1.46209 -0.00014 -0.00499 -0.01595 -0.02096 -1.48305 D37 0.20532 -0.00015 -0.01294 -0.04844 -0.06136 0.14396 D38 3.07300 -0.00013 -0.01174 -0.04329 -0.05506 3.01794 D39 -0.00282 0.00003 -0.00092 0.00294 0.00205 -0.00077 D40 3.14101 0.00004 0.00048 0.00108 0.00161 -3.14056 D41 -3.13613 -0.00005 -0.00038 -0.00031 -0.00071 -3.13684 D42 0.00770 -0.00004 0.00102 -0.00217 -0.00114 0.00655 D43 0.00879 -0.00002 0.00115 -0.00090 0.00024 0.00903 D44 -3.13977 0.00006 0.00071 0.00192 0.00261 -3.13716 D45 2.99464 -0.00011 0.00019 -0.00297 -0.00265 2.99199 D46 -0.00439 -0.00004 0.00028 -0.00368 -0.00343 -0.00783 D47 -0.14881 -0.00011 -0.00099 -0.00140 -0.00227 -0.15107 D48 3.13534 -0.00004 -0.00089 -0.00211 -0.00306 3.13229 D49 -2.10160 0.00049 -0.00210 0.00388 0.00178 -2.09982 D50 2.07788 -0.00048 0.00041 -0.00666 -0.00624 2.07165 D51 -0.01126 0.00000 -0.00095 -0.00137 -0.00233 -0.01359 D52 -0.76418 -0.00048 -0.00002 -0.00824 -0.00823 -0.77241 D53 2.10142 -0.00041 0.00132 -0.00253 -0.00121 2.10021 D54 1.33613 0.00041 -0.00182 0.00277 0.00098 1.33712 D55 -2.08146 0.00048 -0.00048 0.00849 0.00800 -2.07346 D56 -2.85590 -0.00005 -0.00090 -0.00268 -0.00353 -2.85942 D57 0.00970 0.00002 0.00044 0.00303 0.00349 0.01319 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.390072 0.001800 NO RMS Displacement 0.088079 0.001200 NO Predicted change in Energy=-1.173872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338202 1.319967 -0.079768 2 6 0 -2.525997 0.702190 1.236833 3 6 0 -2.291788 -0.609041 1.416592 4 6 0 -1.787306 -1.464079 0.277084 5 6 0 -2.276577 -0.945120 -1.087357 6 6 0 -2.192119 0.561369 -1.181811 7 1 0 -2.343437 2.405747 -0.152175 8 1 0 -2.837677 1.330843 2.067705 9 1 0 -2.396534 -1.060204 2.401056 10 1 0 -0.684605 -1.465773 0.301784 11 1 0 -1.708251 -1.422665 -1.894375 12 1 0 -2.091916 1.021048 -2.162924 13 1 0 -2.096122 -2.508406 0.407506 14 1 0 -3.329734 -1.239583 -1.238793 15 6 0 2.801427 1.295896 -0.366365 16 6 0 1.613836 0.698026 -0.359608 17 6 0 3.144514 -0.838215 0.216587 18 1 0 3.317671 -1.168890 1.251956 19 1 0 3.522696 -1.595605 -0.487633 20 8 0 3.805396 0.406430 -0.010576 21 8 0 1.745499 -0.636763 0.001704 22 1 0 3.099687 2.307928 -0.586832 23 1 0 0.615359 1.045538 -0.575107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466408 0.000000 3 C 2.441785 1.344058 0.000000 4 C 2.860373 2.481835 1.511314 0.000000 5 C 2.479849 2.859668 2.526448 1.539611 0.000000 6 C 1.345849 2.445638 2.851577 2.528771 1.511807 7 H 1.088205 2.205625 3.398918 3.933077 3.479561 8 H 2.204820 1.087518 2.117803 3.481550 3.930554 9 H 3.438473 2.116177 1.087974 2.246226 3.492371 10 H 3.261949 2.994179 2.135375 1.102979 2.176045 11 H 3.348383 3.871458 3.459046 2.173292 1.096505 12 H 2.118856 3.442157 3.938283 3.496037 2.248724 13 H 3.866843 3.343726 2.159659 1.096813 2.170494 14 H 2.979558 3.247337 2.919928 2.174250 1.103984 15 C 5.147669 5.595013 5.722635 5.393325 5.597151 16 C 4.010452 4.436987 4.485222 4.080177 4.285424 17 C 5.899639 5.963928 5.571886 4.971741 5.576731 18 H 6.321138 6.135928 5.639731 5.205603 6.067790 19 H 6.558737 6.696292 6.197387 5.366397 5.866376 20 O 6.211532 6.459879 6.343788 5.904224 6.322700 21 O 4.529022 4.643707 4.278126 3.638818 4.178305 22 H 5.550119 6.128007 6.449064 6.233545 6.303734 23 H 3.007357 3.642682 3.893071 3.577318 3.548016 6 7 8 9 10 6 C 0.000000 7 H 2.117730 0.000000 8 H 3.401204 2.515464 0.000000 9 H 3.938047 4.305186 2.454146 0.000000 10 H 2.929669 4.236328 3.946550 2.739001 0.000000 11 H 2.162930 4.253877 4.955349 4.365299 2.423391 12 H 1.088085 2.454336 4.307012 5.025367 3.773538 13 H 3.458130 4.952102 4.248058 2.482293 1.758022 14 H 2.130925 3.929625 4.216886 3.761853 3.069405 15 C 5.112727 5.267567 6.142101 6.342603 4.497294 16 C 3.896150 4.315014 5.109626 5.176457 3.225259 17 C 5.691573 6.385678 6.627070 5.960234 3.881139 18 H 6.266961 6.840888 6.693461 5.829612 4.124218 19 H 6.147644 7.108788 7.453066 6.608211 4.282688 20 O 6.112771 6.467261 7.021696 6.814023 4.874712 21 O 4.282647 5.099014 5.398642 4.805479 2.585094 22 H 5.604256 5.461327 6.576744 7.104944 5.417687 23 H 2.912807 3.283826 4.357673 4.728973 2.960664 11 12 13 14 15 11 H 0.000000 12 H 2.488182 0.000000 13 H 2.574477 4.366254 0.000000 14 H 1.758555 2.738003 2.417025 0.000000 15 C 5.482935 5.219958 6.249606 6.691854 0.000000 16 C 4.229551 4.133871 4.963211 5.382023 1.329611 17 C 5.324196 6.044760 5.503658 6.647940 2.238743 18 H 5.934955 6.761720 5.640616 7.099071 2.993433 19 H 5.419560 6.416957 5.762430 6.902665 2.982569 20 O 6.106929 6.307824 6.595375 7.424819 1.387692 21 O 4.017604 4.707410 4.292526 5.259298 2.232852 22 H 6.224409 5.576098 7.154175 7.372065 1.077856 23 H 3.637535 3.138647 4.576918 4.607170 2.210236 16 17 18 19 20 16 C 0.000000 17 C 2.243884 0.000000 18 H 2.997594 1.100599 0.000000 19 H 2.986785 1.101176 1.802856 0.000000 20 O 2.238255 1.427413 2.076896 2.077414 0.000000 21 O 1.389080 1.429685 2.077983 2.077801 2.309020 22 H 2.202537 3.247416 3.939152 3.927639 2.108504 23 H 1.078962 3.251450 3.942631 3.928854 3.302043 21 22 23 21 O 0.000000 22 H 3.294147 0.000000 23 H 2.107146 2.786692 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 -2.302488 1.414175 0.212439 2 6 0 -2.563207 0.490726 1.321321 3 6 0 -2.393440 -0.833138 1.163032 4 6 0 -1.887634 -1.393111 -0.146419 5 6 0 -2.305593 -0.517907 -1.342134 6 6 0 -2.151571 0.956200 -1.044062 7 1 0 -2.257330 2.481134 0.421602 8 1 0 -2.875713 0.901156 2.278705 9 1 0 -2.552296 -1.515075 1.995748 10 1 0 -0.787616 -1.457925 -0.098236 11 1 0 -1.731021 -0.801800 -2.231850 12 1 0 -1.996993 1.645734 -1.871452 13 1 0 -2.246546 -2.418698 -0.295924 14 1 0 -3.364771 -0.709131 -1.587809 15 6 0 2.837957 1.199222 0.044754 16 6 0 1.625660 0.681572 -0.129137 17 6 0 3.066078 -1.027759 0.066813 18 1 0 3.188217 -1.620732 0.985934 19 1 0 3.434881 -1.598291 -0.799828 20 8 0 3.788706 0.197796 0.182276 21 8 0 1.685663 -0.706184 -0.120387 22 1 0 3.188052 2.217208 0.098724 23 1 0 0.651608 1.123651 -0.270376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0583926 0.4757867 0.4529824 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 571.4610276361 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= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998753 -0.049773 0.003480 0.001638 Ang= -5.72 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=164757679. 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) = -500.532183865 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0094 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 0.000355356 0.000010320 -0.001123621 2 6 -0.000128732 -0.000802211 0.000411521 3 6 -0.000049450 0.000573669 0.000231121 4 6 0.000117882 -0.000549549 -0.000040040 5 6 -0.000039676 -0.000352787 -0.000203954 6 6 -0.000195612 0.000709181 0.000548254 7 1 0.000085022 -0.000043078 0.000204949 8 1 -0.000040283 0.000114884 -0.000051182 9 1 0.000078402 -0.000039407 -0.000020508 10 1 -0.000489185 0.000003092 0.000092965 11 1 -0.000101052 0.000292314 0.000116047 12 1 -0.000152078 -0.000100089 -0.000145371 13 1 0.000043488 0.000163206 0.000189187 14 1 0.000177993 -0.000119684 -0.000207049 15 6 -0.002884335 -0.000476350 -0.000216466 16 6 0.002086740 0.001550025 -0.000496638 17 6 0.000825106 -0.002233347 0.000702170 18 1 -0.000318595 0.000610247 -0.000619399 19 1 -0.000362456 0.000829938 0.000165622 20 8 0.001321850 0.000679433 0.000094576 21 8 -0.000874605 -0.000414584 -0.000178900 22 1 0.000856691 0.000030771 0.000025438 23 1 -0.000312469 -0.000435994 0.000521279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884335 RMS 0.000686482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187026 RMS 0.000291377 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.03D-04 DEPred=-1.17D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.4000D+00 5.3232D-01 Trust test= 8.74D-01 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00277 0.00522 0.00943 0.01058 Eigenvalues --- 0.01215 0.01347 0.01653 0.01690 0.01988 Eigenvalues --- 0.01998 0.02112 0.02332 0.02393 0.02579 Eigenvalues --- 0.04015 0.04144 0.05398 0.05862 0.05943 Eigenvalues --- 0.07393 0.07617 0.09313 0.09475 0.11171 Eigenvalues --- 0.11463 0.11952 0.13422 0.13990 0.15947 Eigenvalues --- 0.15974 0.15998 0.16025 0.16091 0.18661 Eigenvalues --- 0.20786 0.21978 0.22035 0.23273 0.24455 Eigenvalues --- 0.27842 0.31094 0.31623 0.32121 0.32394 Eigenvalues --- 0.32794 0.33054 0.33733 0.33975 0.34564 Eigenvalues --- 0.35067 0.35106 0.35131 0.35147 0.35920 Eigenvalues --- 0.36157 0.36767 0.37819 0.42177 0.43802 Eigenvalues --- 0.53610 0.55281 0.57716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.84281298D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02297 0.16296 -0.68242 0.49649 Iteration 1 RMS(Cart)= 0.06373903 RMS(Int)= 0.00134501 Iteration 2 RMS(Cart)= 0.00215514 RMS(Int)= 0.00008417 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00008416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77111 0.00057 0.00109 0.00005 0.00103 2.77214 R2 2.54329 -0.00059 -0.00078 -0.00064 -0.00150 2.54179 R3 2.05641 -0.00006 -0.00005 -0.00008 -0.00012 2.05629 R4 2.53990 -0.00036 -0.00017 -0.00057 -0.00079 2.53912 R5 2.05511 0.00004 0.00004 0.00019 0.00023 2.05534 R6 2.85597 0.00015 -0.00016 0.00117 0.00109 2.85706 R7 2.05597 -0.00001 0.00009 -0.00026 -0.00018 2.05580 R8 2.90944 0.00034 0.00045 -0.00017 0.00040 2.90984 R9 2.08433 -0.00015 -0.00091 0.00095 0.00004 2.08437 R10 2.07268 -0.00015 0.00018 -0.00034 -0.00017 2.07251 R11 2.85690 0.00027 0.00016 0.00106 0.00126 2.85816 R12 2.07209 -0.00026 -0.00067 0.00014 -0.00053 2.07157 R13 2.08623 -0.00011 -0.00005 0.00016 0.00011 2.08633 R14 2.05618 0.00008 0.00008 -0.00018 -0.00010 2.05608 R15 4.88512 0.00036 -0.00793 0.04004 0.03211 4.91723 R16 2.51260 -0.00119 -0.00190 -0.00017 -0.00208 2.51052 R17 2.62236 0.00069 0.00065 0.00239 0.00303 2.62538 R18 2.03685 0.00026 0.00045 -0.00008 0.00037 2.03723 R19 2.62498 0.00060 0.00077 0.00113 0.00191 2.62689 R20 2.03894 0.00004 -0.00001 -0.00038 -0.00039 2.03855 R21 2.07983 -0.00082 -0.00142 -0.00187 -0.00330 2.07653 R22 2.08092 -0.00080 -0.00144 -0.00191 -0.00336 2.07756 R23 2.69742 0.00078 0.00183 0.00279 0.00462 2.70204 R24 2.70171 0.00059 0.00092 0.00310 0.00402 2.70574 A1 2.10788 0.00000 -0.00030 -0.00002 -0.00028 2.10760 A2 2.07085 -0.00019 -0.00027 -0.00202 -0.00231 2.06853 A3 2.10417 0.00019 0.00049 0.00222 0.00268 2.10684 A4 2.10454 0.00016 0.00033 0.00065 0.00108 2.10562 A5 2.07046 -0.00021 -0.00068 -0.00171 -0.00243 2.06803 A6 2.10796 0.00005 0.00025 0.00121 0.00142 2.10938 A7 2.10513 -0.00011 -0.00073 0.00099 0.00052 2.10565 A8 2.10458 0.00012 0.00098 -0.00006 0.00078 2.10536 A9 2.07120 -0.00001 -0.00026 -0.00046 -0.00087 2.07033 A10 1.95133 -0.00004 -0.00028 0.00178 0.00187 1.95321 A11 1.89410 -0.00003 -0.00088 0.00224 0.00123 1.89533 A12 1.93376 -0.00001 0.00093 -0.00257 -0.00173 1.93202 A13 1.91566 0.00006 -0.00220 -0.00024 -0.00256 1.91311 A14 1.91436 0.00008 0.00273 -0.00054 0.00207 1.91643 A15 1.85184 -0.00007 -0.00041 -0.00076 -0.00108 1.85076 A16 1.95358 0.00002 0.00012 0.00166 0.00222 1.95580 A17 1.91850 0.00014 0.00057 0.00005 0.00045 1.91895 A18 1.91221 0.00001 -0.00002 -0.00073 -0.00078 1.91143 A19 1.93804 -0.00014 -0.00138 -0.00122 -0.00275 1.93529 A20 1.88653 0.00004 0.00142 -0.00001 0.00136 1.88789 A21 1.85180 -0.00007 -0.00085 0.00016 -0.00064 1.85117 A22 2.09954 -0.00001 -0.00062 0.00214 0.00170 2.10124 A23 2.10623 0.00016 0.00072 0.00062 0.00123 2.10746 A24 2.07426 -0.00015 -0.00015 -0.00198 -0.00224 2.07202 A25 2.78392 0.00058 -0.00164 0.00668 0.00504 2.78897 A26 1.93551 0.00031 -0.00030 0.00141 0.00112 1.93663 A27 2.30554 0.00067 0.00291 0.00535 0.00827 2.31381 A28 2.04212 -0.00098 -0.00262 -0.00677 -0.00940 2.03273 A29 1.92703 0.00038 0.00100 0.00025 0.00126 1.92829 A30 2.31954 0.00043 0.00189 0.00546 0.00734 2.32688 A31 2.03662 -0.00081 -0.00288 -0.00571 -0.00860 2.02802 A32 1.91870 0.00037 0.00338 0.00482 0.00820 1.92690 A33 1.91649 -0.00002 -0.00022 -0.00186 -0.00206 1.91443 A34 1.91525 -0.00011 -0.00080 -0.00083 -0.00163 1.91362 A35 1.91660 -0.00009 -0.00009 -0.00263 -0.00276 1.91384 A36 1.91438 -0.00007 -0.00118 0.00013 -0.00106 1.91332 A37 1.88207 -0.00009 -0.00119 0.00025 -0.00092 1.88115 A38 1.83872 -0.00032 0.00052 -0.00153 -0.00100 1.83772 A39 1.82270 0.00042 -0.00141 0.00571 0.00425 1.82695 A40 2.60069 -0.00016 0.00137 -0.00590 -0.00450 2.59619 A41 1.84133 -0.00027 -0.00004 -0.00039 -0.00044 1.84089 D1 0.23370 0.00010 0.00524 -0.00504 0.00026 0.23396 D2 -2.93038 0.00006 0.00158 0.00283 0.00445 -2.92593 D3 -2.93354 0.00006 0.00118 0.00290 0.00411 -2.92943 D4 0.18557 0.00003 -0.00248 0.01076 0.00830 0.19387 D5 0.04422 -0.00010 -0.00330 -0.00182 -0.00512 0.03910 D6 3.09952 -0.00008 -0.00389 0.00871 0.00480 3.10432 D7 -3.07124 -0.00006 0.00083 -0.00984 -0.00898 -3.08022 D8 -0.01593 -0.00004 0.00025 0.00069 0.00094 -0.01499 D9 0.03486 -0.00001 -0.00480 0.00337 -0.00140 0.03346 D10 3.10301 -0.00003 -0.00496 0.01079 0.00584 3.10884 D11 -3.08376 0.00003 -0.00105 -0.00463 -0.00564 -3.08940 D12 -0.01561 0.00001 -0.00121 0.00279 0.00159 -0.01402 D13 -0.52385 0.00003 0.00271 0.00412 0.00680 -0.51705 D14 1.59152 0.00007 -0.00083 0.00645 0.00562 1.59714 D15 -2.66510 -0.00004 -0.00127 0.00540 0.00406 -2.66104 D16 2.68980 0.00004 0.00282 -0.00318 -0.00036 2.68944 D17 -1.47802 0.00008 -0.00073 -0.00085 -0.00154 -1.47956 D18 0.54855 -0.00003 -0.00116 -0.00190 -0.00310 0.54545 D19 0.73877 -0.00003 -0.00041 -0.01046 -0.01083 0.72794 D20 2.90108 -0.00010 -0.00171 -0.01082 -0.01249 2.88860 D21 -1.35368 -0.00010 -0.00242 -0.01102 -0.01345 -1.36712 D22 -1.36407 -0.00001 0.00243 -0.01428 -0.01187 -1.37594 D23 0.79825 -0.00008 0.00113 -0.01465 -0.01352 0.78472 D24 2.82667 -0.00008 0.00042 -0.01485 -0.01448 2.81219 D25 2.89103 -0.00001 0.00259 -0.01291 -0.01028 2.88075 D26 -1.22984 -0.00007 0.00130 -0.01327 -0.01193 -1.24177 D27 0.79858 -0.00007 0.00058 -0.01347 -0.01289 0.78569 D28 -1.33448 0.00018 0.01347 0.00935 0.02264 -1.31185 D29 0.80270 0.00016 0.01113 0.01283 0.02413 0.82683 D30 2.86987 0.00024 0.01300 0.01163 0.02463 2.89450 D31 -0.53360 0.00010 0.00119 0.00922 0.01035 -0.52325 D32 2.69271 0.00007 0.00172 -0.00124 0.00046 2.69317 D33 -2.68492 0.00001 0.00142 0.00885 0.01018 -2.67474 D34 0.54140 -0.00002 0.00196 -0.00162 0.00029 0.54169 D35 1.57382 0.00015 0.00233 0.00933 0.01166 1.58548 D36 -1.48305 0.00012 0.00287 -0.00113 0.00178 -1.48128 D37 0.14396 0.00038 0.02025 0.05355 0.07377 0.21773 D38 3.01794 0.00027 0.01912 0.05051 0.06966 3.08760 D39 -0.00077 -0.00008 0.00140 -0.00450 -0.00314 -0.00391 D40 -3.14056 -0.00023 -0.00110 -0.00574 -0.00694 3.13569 D41 -3.13684 0.00001 0.00090 -0.00247 -0.00153 -3.13837 D42 0.00655 -0.00014 -0.00160 -0.00371 -0.00533 0.00122 D43 0.00903 0.00004 -0.00155 0.00315 0.00162 0.01065 D44 -3.13716 -0.00003 -0.00115 0.00150 0.00035 -3.13681 D45 2.99199 0.00000 -0.00067 0.00087 0.00005 2.99205 D46 -0.00783 0.00008 -0.00063 0.00384 0.00326 -0.00457 D47 -0.15107 0.00012 0.00141 0.00190 0.00314 -0.14793 D48 3.13229 0.00021 0.00146 0.00487 0.00635 3.13864 D49 -2.09982 0.00020 0.00293 0.00123 0.00414 -2.09568 D50 2.07165 -0.00018 -0.00107 -0.00188 -0.00295 2.06870 D51 -0.01359 0.00001 0.00112 -0.00069 0.00045 -0.01314 D52 -0.77241 -0.00013 -0.00057 -0.00177 -0.00236 -0.77477 D53 2.10021 -0.00019 -0.00178 -0.00439 -0.00616 2.09405 D54 1.33712 0.00021 0.00237 0.00374 0.00607 1.34319 D55 -2.07346 0.00014 0.00115 0.00112 0.00228 -2.07118 D56 -2.85942 0.00001 0.00087 0.00080 0.00159 -2.85783 D57 0.01319 -0.00006 -0.00035 -0.00182 -0.00220 0.01099 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.269286 0.001800 NO RMS Displacement 0.064261 0.001200 NO Predicted change in Energy=-6.817280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366623 1.314292 -0.126038 2 6 0 -2.535245 0.726977 1.207595 3 6 0 -2.288898 -0.577061 1.417766 4 6 0 -1.791265 -1.458136 0.294434 5 6 0 -2.291323 -0.974937 -1.079432 6 6 0 -2.226685 0.530494 -1.210130 7 1 0 -2.377917 2.398169 -0.221596 8 1 0 -2.846979 1.374485 2.023998 9 1 0 -2.384701 -1.005829 2.412987 10 1 0 -0.688354 -1.456645 0.308484 11 1 0 -1.719151 -1.461435 -1.877961 12 1 0 -2.136236 0.965634 -2.203249 13 1 0 -2.094974 -2.499649 0.455114 14 1 0 -3.340519 -1.288042 -1.221064 15 6 0 2.829850 1.313529 -0.283306 16 6 0 1.635411 0.731938 -0.279963 17 6 0 3.160087 -0.860627 0.148617 18 1 0 3.354767 -1.256566 1.155002 19 1 0 3.507066 -1.570148 -0.616146 20 8 0 3.832887 0.390350 -0.015365 21 8 0 1.756803 -0.626967 -0.013524 22 1 0 3.144701 2.331929 -0.444332 23 1 0 0.633120 1.098885 -0.436410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466952 0.000000 3 C 2.442659 1.343642 0.000000 4 C 2.862549 2.482356 1.511889 0.000000 5 C 2.480967 2.861207 2.528698 1.539821 0.000000 6 C 1.345057 2.445243 2.852435 2.531394 1.512475 7 H 1.088141 2.204591 3.398150 3.934659 3.481555 8 H 2.203864 1.087639 2.118373 3.482768 3.931897 9 H 3.439467 2.116188 1.087881 2.246112 3.493804 10 H 3.268560 2.997935 2.136800 1.103001 2.174365 11 H 3.345611 3.869860 3.459558 2.173593 1.096225 12 H 2.118832 3.442387 3.938904 3.497440 2.247850 13 H 3.867515 3.342332 2.158854 1.096725 2.172127 14 H 2.986586 3.256863 2.928280 2.173903 1.104041 15 C 5.198852 5.599203 5.715728 5.419466 5.665448 16 C 4.047111 4.428005 4.471685 4.107124 4.355665 17 C 5.945606 6.006558 5.602016 4.989405 5.589190 18 H 6.401928 6.215260 5.690494 5.221384 6.078680 19 H 6.562043 6.716572 6.222235 5.377175 5.847241 20 O 6.268958 6.493231 6.361288 5.928234 6.364134 21 O 4.558923 4.663258 4.291710 3.657111 4.200544 22 H 5.613518 6.129153 6.438448 6.266907 6.394456 23 H 3.023440 3.588817 3.845120 3.598629 3.642332 6 7 8 9 10 6 C 0.000000 7 H 2.118556 0.000000 8 H 3.399511 2.512099 0.000000 9 H 3.938558 4.304449 2.455791 0.000000 10 H 2.936217 4.242075 3.951954 2.740394 0.000000 11 H 2.161335 4.251360 4.953758 4.366093 2.417252 12 H 1.088032 2.457136 4.306035 5.025738 3.777910 13 H 3.460080 4.952435 4.246860 2.479658 1.757253 14 H 2.132562 3.938743 4.226472 3.768230 3.066255 15 C 5.200066 5.319876 6.128111 6.311970 4.516839 16 C 3.977635 4.345864 5.080642 5.141315 3.245928 17 C 5.727017 6.436326 6.678145 5.991088 3.897602 18 H 6.319814 6.936554 6.792587 5.881062 4.135632 19 H 6.135260 7.108884 7.484324 6.648836 4.297601 20 O 6.177824 6.530540 7.053235 6.819429 4.894680 21 O 4.317378 5.127440 5.417759 4.814930 2.602085 22 H 5.716939 5.527504 6.550540 7.062520 5.441721 23 H 3.016653 3.286430 4.270907 4.653615 2.971850 11 12 13 14 15 11 H 0.000000 12 H 2.484036 0.000000 13 H 2.581157 4.367698 0.000000 14 H 1.757957 2.737525 2.414321 0.000000 15 C 5.562082 5.335656 6.272119 6.761731 0.000000 16 C 4.314808 4.240162 4.989916 5.452144 1.328511 17 C 5.317420 6.075981 5.513257 6.657071 2.241108 18 H 5.914852 6.809343 5.633363 7.104473 2.991598 19 H 5.377484 6.387170 5.778790 6.880038 2.980771 20 O 6.141945 6.383433 6.611579 7.465150 1.389293 21 O 4.031714 4.742049 4.308450 5.279949 2.233771 22 H 6.332610 5.731392 7.183824 7.467635 1.078053 23 H 3.763839 3.287676 4.602908 4.701373 2.212495 16 17 18 19 20 16 C 0.000000 17 C 2.246014 0.000000 18 H 2.994906 1.098854 0.000000 19 H 2.985918 1.099398 1.805130 0.000000 20 O 2.239552 1.429857 2.076220 2.076210 0.000000 21 O 1.390089 1.431815 2.077340 2.077538 2.311939 22 H 2.205661 3.247189 3.934373 3.922630 2.104125 23 H 1.078756 3.250770 3.935493 3.926271 3.304211 21 22 23 21 O 0.000000 22 H 3.296501 0.000000 23 H 2.102394 2.797945 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 -2.334251 1.423860 0.080247 2 6 0 -2.567609 0.602982 1.273416 3 6 0 -2.383748 -0.727495 1.236018 4 6 0 -1.891025 -1.402244 -0.024040 5 6 0 -2.328697 -0.643911 -1.290698 6 6 0 -2.195738 0.854147 -1.130298 7 1 0 -2.296233 2.505467 0.193078 8 1 0 -2.875534 1.098016 2.191611 9 1 0 -2.527493 -1.332178 2.128868 10 1 0 -0.789975 -1.456108 0.013347 11 1 0 -1.754322 -0.996870 -2.155118 12 1 0 -2.057130 1.464934 -2.019983 13 1 0 -2.243744 -2.439615 -0.071534 14 1 0 -3.385651 -0.874007 -1.511626 15 6 0 2.859792 1.204820 0.035604 16 6 0 1.641963 0.690861 -0.097356 17 6 0 3.083527 -1.025036 0.051548 18 1 0 3.230942 -1.613511 0.967761 19 1 0 3.422451 -1.592362 -0.827057 20 8 0 3.813907 0.200757 0.143580 21 8 0 1.697008 -0.698130 -0.092646 22 1 0 3.222658 2.219058 0.078584 23 1 0 0.661431 1.128252 -0.202050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593575 0.4699155 0.4477141 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 570.1757407341 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.034529 -0.001365 -0.000847 Ang= 3.96 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=164757679. 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) = -500.532236263 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000572866 0.000103699 -0.000290226 2 6 -0.000378039 -0.000398262 0.000341817 3 6 -0.000279677 0.000189630 -0.000090642 4 6 0.000689629 -0.000172135 0.000093034 5 6 -0.000730225 -0.000130561 -0.000060905 6 6 0.000464401 0.000041020 0.000129720 7 1 -0.000140190 -0.000006643 -0.000105423 8 1 0.000090819 -0.000054838 0.000078645 9 1 0.000200751 0.000011233 0.000071518 10 1 -0.000439310 0.000051412 0.000303570 11 1 -0.000009776 0.000108061 0.000065676 12 1 -0.000217770 -0.000018117 -0.000094566 13 1 -0.000034633 0.000123401 -0.000021478 14 1 0.000169839 0.000082846 -0.000297067 15 6 -0.000187129 -0.000165462 0.000277858 16 6 0.000483957 -0.000188403 -0.000066232 17 6 -0.000288523 0.000533110 -0.000110756 18 1 0.000052094 -0.000142712 -0.000020489 19 1 -0.000042563 -0.000144302 0.000080707 20 8 -0.000339880 -0.000147576 -0.000124021 21 8 0.000540645 -0.000054097 0.000029840 22 1 -0.000063559 0.000130373 -0.000047101 23 1 -0.000113725 0.000248322 -0.000143480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730225 RMS 0.000248895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521299 RMS 0.000134505 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.24D-05 DEPred=-6.82D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8008D-01 Trust test= 7.69D-01 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00276 0.00553 0.00947 0.01058 Eigenvalues --- 0.01193 0.01412 0.01606 0.01658 0.01990 Eigenvalues --- 0.02025 0.02175 0.02335 0.02396 0.02577 Eigenvalues --- 0.04083 0.04147 0.05430 0.05885 0.05943 Eigenvalues --- 0.07401 0.07681 0.09376 0.09442 0.11104 Eigenvalues --- 0.11441 0.11942 0.13621 0.13801 0.15963 Eigenvalues --- 0.15998 0.16003 0.16085 0.16086 0.18761 Eigenvalues --- 0.20914 0.22001 0.22015 0.23310 0.24985 Eigenvalues --- 0.27802 0.31094 0.31641 0.32371 0.32570 Eigenvalues --- 0.32813 0.33054 0.33208 0.33976 0.34572 Eigenvalues --- 0.35067 0.35106 0.35131 0.35147 0.35896 Eigenvalues --- 0.36185 0.36852 0.37727 0.42272 0.43762 Eigenvalues --- 0.53679 0.55272 0.56373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.56970057D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74734 0.31122 0.03145 -0.29628 0.20627 Iteration 1 RMS(Cart)= 0.01406789 RMS(Int)= 0.00006877 Iteration 2 RMS(Cart)= 0.00009829 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77214 0.00045 0.00016 0.00092 0.00103 2.77317 R2 2.54179 -0.00007 0.00008 -0.00009 -0.00004 2.54175 R3 2.05629 0.00000 0.00001 -0.00002 0.00000 2.05628 R4 2.53912 -0.00029 0.00018 -0.00054 -0.00038 2.53873 R5 2.05534 0.00000 -0.00004 0.00004 0.00000 2.05534 R6 2.85706 -0.00001 -0.00033 0.00023 -0.00007 2.85698 R7 2.05580 0.00004 0.00007 0.00001 0.00008 2.05588 R8 2.90984 0.00032 -0.00014 0.00089 0.00078 2.91062 R9 2.08437 -0.00040 -0.00029 -0.00046 -0.00075 2.08362 R10 2.07251 -0.00011 0.00012 -0.00046 -0.00034 2.07217 R11 2.85816 -0.00004 -0.00027 0.00019 -0.00006 2.85810 R12 2.07157 -0.00010 -0.00014 -0.00011 -0.00026 2.07131 R13 2.08633 -0.00015 0.00004 -0.00035 -0.00031 2.08603 R14 2.05608 0.00006 0.00004 0.00011 0.00015 2.05623 R15 4.91723 0.00008 -0.00540 0.01280 0.00740 4.92462 R16 2.51052 -0.00042 -0.00025 -0.00035 -0.00060 2.50992 R17 2.62538 -0.00015 -0.00041 0.00025 -0.00017 2.62522 R18 2.03723 0.00011 0.00006 0.00018 0.00024 2.03746 R19 2.62689 0.00004 -0.00018 0.00024 0.00006 2.62695 R20 2.03855 0.00021 0.00005 0.00036 0.00040 2.03896 R21 2.07653 0.00004 0.00017 -0.00021 -0.00004 2.07649 R22 2.07756 0.00002 0.00019 -0.00025 -0.00006 2.07750 R23 2.70204 -0.00019 -0.00020 -0.00007 -0.00027 2.70177 R24 2.70574 -0.00045 -0.00052 -0.00025 -0.00077 2.70497 A1 2.10760 0.00002 -0.00013 0.00002 -0.00011 2.10749 A2 2.06853 0.00008 0.00043 -0.00012 0.00031 2.06884 A3 2.10684 -0.00010 -0.00035 0.00004 -0.00032 2.10652 A4 2.10562 -0.00008 -0.00017 -0.00032 -0.00045 2.10517 A5 2.06803 0.00013 0.00026 0.00032 0.00057 2.06860 A6 2.10938 -0.00006 -0.00015 -0.00003 -0.00019 2.10919 A7 2.10565 0.00001 -0.00071 -0.00010 -0.00071 2.10494 A8 2.10536 0.00001 0.00036 -0.00003 0.00028 2.10564 A9 2.07033 -0.00003 0.00026 -0.00006 0.00015 2.07048 A10 1.95321 0.00010 -0.00092 0.00022 -0.00056 1.95264 A11 1.89533 -0.00006 -0.00056 -0.00038 -0.00100 1.89432 A12 1.93202 -0.00007 0.00106 -0.00073 0.00029 1.93231 A13 1.91311 -0.00009 -0.00054 0.00002 -0.00056 1.91254 A14 1.91643 0.00000 0.00084 -0.00019 0.00061 1.91704 A15 1.85076 0.00013 0.00015 0.00112 0.00130 1.85206 A16 1.95580 -0.00020 -0.00080 -0.00080 -0.00143 1.95437 A17 1.91895 0.00007 0.00029 -0.00068 -0.00047 1.91848 A18 1.91143 0.00026 -0.00005 0.00292 0.00286 1.91428 A19 1.93529 -0.00007 0.00031 -0.00149 -0.00124 1.93405 A20 1.88789 0.00004 0.00030 0.00051 0.00079 1.88868 A21 1.85117 -0.00010 -0.00005 -0.00034 -0.00036 1.85080 A22 2.10124 0.00005 -0.00093 0.00046 -0.00041 2.10083 A23 2.10746 0.00003 0.00012 0.00021 0.00030 2.10776 A24 2.07202 -0.00008 0.00064 -0.00079 -0.00018 2.07184 A25 2.78897 -0.00052 -0.00112 0.00055 -0.00057 2.78839 A26 1.93663 -0.00009 -0.00041 0.00023 -0.00019 1.93644 A27 2.31381 -0.00006 -0.00060 0.00058 -0.00002 2.31379 A28 2.03273 0.00015 0.00101 -0.00079 0.00022 2.03295 A29 1.92829 0.00004 0.00013 0.00003 0.00016 1.92845 A30 2.32688 -0.00023 -0.00070 -0.00004 -0.00074 2.32614 A31 2.02802 0.00019 0.00057 0.00001 0.00057 2.02860 A32 1.92690 -0.00011 -0.00025 -0.00037 -0.00061 1.92629 A33 1.91443 0.00004 0.00032 -0.00012 0.00020 1.91463 A34 1.91362 0.00006 0.00003 0.00018 0.00021 1.91383 A35 1.91384 0.00011 0.00056 0.00000 0.00054 1.91438 A36 1.91332 -0.00005 -0.00028 -0.00011 -0.00040 1.91292 A37 1.88115 -0.00004 -0.00036 0.00044 0.00008 1.88123 A38 1.83772 0.00009 0.00049 -0.00042 0.00007 1.83779 A39 1.82695 -0.00004 -0.00075 0.00160 0.00084 1.82778 A40 2.59619 0.00005 0.00076 -0.00138 -0.00060 2.59559 A41 1.84089 0.00000 0.00016 -0.00026 -0.00011 1.84078 D1 0.23396 0.00014 0.00291 0.00114 0.00407 0.23803 D2 -2.92593 -0.00003 0.00056 -0.00061 -0.00003 -2.92596 D3 -2.92943 0.00004 0.00029 -0.00161 -0.00130 -2.93073 D4 0.19387 -0.00013 -0.00205 -0.00335 -0.00540 0.18847 D5 0.03910 0.00003 -0.00016 -0.00172 -0.00188 0.03722 D6 3.10432 -0.00007 -0.00263 -0.00362 -0.00626 3.09806 D7 -3.08022 0.00014 0.00250 0.00108 0.00360 -3.07662 D8 -0.01499 0.00004 0.00002 -0.00081 -0.00078 -0.01577 D9 0.03346 -0.00011 -0.00166 0.00057 -0.00108 0.03238 D10 3.10884 -0.00022 -0.00315 -0.00270 -0.00585 3.10299 D11 -3.08940 0.00006 0.00073 0.00235 0.00311 -3.08630 D12 -0.01402 -0.00005 -0.00076 -0.00092 -0.00167 -0.01569 D13 -0.51705 -0.00004 -0.00193 -0.00151 -0.00345 -0.52050 D14 1.59714 -0.00013 -0.00358 -0.00161 -0.00519 1.59195 D15 -2.66104 -0.00005 -0.00312 -0.00089 -0.00405 -2.66509 D16 2.68944 0.00007 -0.00047 0.00169 0.00122 2.69066 D17 -1.47956 -0.00002 -0.00212 0.00159 -0.00052 -1.48007 D18 0.54545 0.00005 -0.00167 0.00231 0.00063 0.54608 D19 0.72794 0.00013 0.00452 0.00059 0.00512 0.73305 D20 2.88860 -0.00005 0.00455 -0.00240 0.00218 2.89077 D21 -1.36712 0.00002 0.00463 -0.00151 0.00312 -1.36400 D22 -1.37594 0.00020 0.00622 0.00092 0.00713 -1.36881 D23 0.78472 0.00003 0.00626 -0.00207 0.00419 0.78891 D24 2.81219 0.00010 0.00633 -0.00118 0.00513 2.81732 D25 2.88075 0.00010 0.00586 -0.00033 0.00554 2.88629 D26 -1.24177 -0.00007 0.00589 -0.00332 0.00259 -1.23918 D27 0.78569 0.00000 0.00597 -0.00243 0.00354 0.78923 D28 -1.31185 -0.00010 -0.00336 -0.01094 -0.01438 -1.32622 D29 0.82683 -0.00007 -0.00522 -0.01091 -0.01606 0.81077 D30 2.89450 -0.00005 -0.00441 -0.01050 -0.01491 2.87959 D31 -0.52325 -0.00008 -0.00342 0.00103 -0.00241 -0.52566 D32 2.69317 0.00001 -0.00097 0.00284 0.00186 2.69504 D33 -2.67474 0.00002 -0.00342 0.00358 0.00013 -2.67460 D34 0.54169 0.00012 -0.00097 0.00540 0.00440 0.54609 D35 1.58548 0.00015 -0.00372 0.00451 0.00079 1.58627 D36 -1.48128 0.00024 -0.00127 0.00632 0.00506 -1.47622 D37 0.21773 -0.00007 -0.01278 0.00711 -0.00568 0.21205 D38 3.08760 -0.00005 -0.01177 0.00707 -0.00469 3.08291 D39 -0.00391 0.00011 0.00146 0.00171 0.00316 -0.00075 D40 3.13569 0.00008 0.00128 0.00030 0.00155 3.13724 D41 -3.13837 0.00000 0.00081 -0.00050 0.00032 -3.13806 D42 0.00122 -0.00003 0.00062 -0.00190 -0.00129 -0.00007 D43 0.01065 -0.00009 -0.00099 -0.00148 -0.00246 0.00818 D44 -3.13681 0.00000 -0.00047 0.00034 -0.00013 -3.13694 D45 2.99205 -0.00006 -0.00050 -0.00152 -0.00206 2.98998 D46 -0.00457 -0.00008 -0.00128 -0.00118 -0.00244 -0.00701 D47 -0.14793 -0.00003 -0.00033 -0.00038 -0.00076 -0.14869 D48 3.13864 -0.00006 -0.00111 -0.00004 -0.00114 3.13750 D49 -2.09568 -0.00003 0.00018 0.00030 0.00047 -2.09521 D50 2.06870 0.00001 -0.00007 0.00083 0.00076 2.06946 D51 -0.01314 0.00004 0.00017 0.00071 0.00089 -0.01225 D52 -0.77477 0.00006 -0.00014 0.00036 0.00022 -0.77456 D53 2.09405 0.00007 0.00082 0.00046 0.00128 2.09533 D54 1.34319 -0.00008 -0.00060 -0.00004 -0.00066 1.34253 D55 -2.07118 -0.00006 0.00035 0.00005 0.00040 -2.07078 D56 -2.85783 0.00000 -0.00032 0.00015 -0.00019 -2.85802 D57 0.01099 0.00002 0.00064 0.00025 0.00087 0.01186 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.059447 0.001800 NO RMS Displacement 0.014068 0.001200 NO Predicted change in Energy=-1.110594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357015 1.314255 -0.115134 2 6 0 -2.537172 0.720033 1.214525 3 6 0 -2.296398 -0.585784 1.418729 4 6 0 -1.794880 -1.461255 0.292797 5 6 0 -2.289897 -0.969859 -1.080453 6 6 0 -2.216463 0.535822 -1.202978 7 1 0 -2.365337 2.398614 -0.205365 8 1 0 -2.848940 1.364371 2.033421 9 1 0 -2.395254 -1.019233 2.411668 10 1 0 -0.692428 -1.458325 0.310897 11 1 0 -1.716455 -1.454041 -1.879292 12 1 0 -2.123270 0.975650 -2.193860 13 1 0 -2.099049 -2.503440 0.446888 14 1 0 -3.339625 -1.277333 -1.229044 15 6 0 2.827029 1.312097 -0.302077 16 6 0 1.634102 0.728136 -0.298880 17 6 0 3.158531 -0.855208 0.161493 18 1 0 3.348795 -1.236739 1.174244 19 1 0 3.510161 -1.575382 -0.591041 20 8 0 3.830116 0.394290 -0.016882 21 8 0 1.756121 -0.626411 -0.011216 22 1 0 3.140937 2.328835 -0.475790 23 1 0 0.632211 1.091548 -0.467168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467497 0.000000 3 C 2.442653 1.343440 0.000000 4 C 2.861093 2.481652 1.511850 0.000000 5 C 2.480630 2.860736 2.528531 1.540236 0.000000 6 C 1.345035 2.445631 2.852672 2.530492 1.512442 7 H 1.088139 2.205278 3.398392 3.933469 3.481104 8 H 2.204720 1.087640 2.118077 3.482093 3.931587 9 H 3.439673 2.116209 1.087924 2.246208 3.494059 10 H 3.261832 2.994139 2.135729 1.102605 2.174020 11 H 3.344553 3.869351 3.459356 2.173516 1.096089 12 H 2.119055 3.442927 3.939397 3.497115 2.247765 13 H 3.867455 3.342454 2.158894 1.096546 2.172801 14 H 2.987080 3.256445 2.928696 2.176249 1.103878 15 C 5.187414 5.605824 5.728231 5.422859 5.656512 16 C 4.038107 4.437340 4.486134 4.111136 4.346472 17 C 5.933324 6.002607 5.604416 4.992075 5.589360 18 H 6.381718 6.202837 5.687857 5.223481 6.078629 19 H 6.557457 6.715596 6.223713 5.379374 5.852082 20 O 6.255923 6.493445 6.368336 5.931234 6.359768 21 O 4.549161 4.663445 4.297593 3.660464 4.198986 22 H 5.602403 6.138919 6.453589 6.270390 6.382864 23 H 3.018112 3.607091 3.866109 3.603488 3.628255 6 7 8 9 10 6 C 0.000000 7 H 2.118346 0.000000 8 H 3.400118 2.513105 0.000000 9 H 3.939014 4.304816 2.455701 0.000000 10 H 2.931062 4.235698 3.947815 2.739646 0.000000 11 H 2.160316 4.250416 4.953311 4.366024 2.417764 12 H 1.088109 2.457140 4.306694 5.026373 3.774302 13 H 3.460196 4.952421 4.247279 2.480114 1.757652 14 H 2.133003 3.938241 4.226470 3.770045 3.067870 15 C 5.181799 5.305708 6.137907 6.330226 4.520791 16 C 3.959953 4.335292 5.093338 5.161016 3.250413 17 C 5.717281 6.421453 6.672357 5.994558 3.900763 18 H 6.305970 6.911615 6.776125 5.879850 4.138351 19 H 6.133993 7.103722 7.481184 6.648270 4.299878 20 O 6.163439 6.514329 7.053693 6.830164 4.898268 21 O 4.307262 5.116140 5.417595 4.822717 2.605999 22 H 5.696089 5.513352 6.565436 7.084941 5.445745 23 H 2.994193 3.280588 4.294857 4.680667 2.976896 11 12 13 14 15 11 H 0.000000 12 H 2.483516 0.000000 13 H 2.580452 4.367861 0.000000 14 H 1.757477 2.736114 2.418908 0.000000 15 C 5.548187 5.310132 6.275788 6.752187 0.000000 16 C 4.299516 4.215455 4.993563 5.442892 1.328192 17 C 5.318731 6.066065 5.517270 6.658664 2.240982 18 H 5.918451 6.795755 5.640264 7.107208 2.991376 19 H 5.384407 6.388453 5.779431 6.885887 2.981225 20 O 6.135907 6.365534 6.615657 7.461156 1.389205 21 O 4.029078 4.730773 4.312242 5.279529 2.233665 22 H 6.314605 5.700416 7.187466 7.454496 1.078179 23 H 3.740368 3.253855 4.606433 4.686953 2.212040 16 17 18 19 20 16 C 0.000000 17 C 2.245619 0.000000 18 H 2.995163 1.098832 0.000000 19 H 2.985155 1.099364 1.804702 0.000000 20 O 2.239074 1.429717 2.076225 2.076448 0.000000 21 O 1.390122 1.431408 2.077120 2.076872 2.311562 22 H 2.205466 3.247240 3.934353 3.923330 2.104288 23 H 1.078969 3.250748 3.936367 3.925615 3.303865 21 22 23 21 O 0.000000 22 H 3.296517 0.000000 23 H 2.102962 2.797259 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 -2.322709 1.423655 0.108621 2 6 0 -2.571080 0.580020 1.283414 3 6 0 -2.394741 -0.750290 1.220074 4 6 0 -1.896776 -1.401081 -0.050435 5 6 0 -2.325729 -0.615522 -1.303919 6 6 0 -2.182107 0.877886 -1.112643 7 1 0 -2.280330 2.502624 0.243074 8 1 0 -2.880007 1.058144 2.210194 9 1 0 -2.544136 -1.371995 2.100269 10 1 0 -0.796400 -1.456689 -0.007788 11 1 0 -1.749090 -0.954169 -2.172375 12 1 0 -2.038152 1.505689 -1.989638 13 1 0 -2.251355 -2.436339 -0.120636 14 1 0 -3.382740 -0.833611 -1.535680 15 6 0 2.859516 1.202178 0.039704 16 6 0 1.642499 0.689886 -0.103549 17 6 0 3.080211 -1.027858 0.055027 18 1 0 3.221169 -1.617218 0.971660 19 1 0 3.423487 -1.595662 -0.821536 20 8 0 3.811577 0.196785 0.152198 21 8 0 1.695456 -0.699215 -0.097871 22 1 0 3.223321 2.216082 0.085691 23 1 0 0.663467 1.129333 -0.215607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0592660 0.4704192 0.4481385 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 570.2895654922 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007609 0.000550 0.000634 Ang= -0.88 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=164757679. 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) = -500.532248450 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 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 0.000027293 0.000037683 -0.000043544 2 6 0.000001474 -0.000010813 0.000113861 3 6 -0.000044557 0.000031076 -0.000041249 4 6 0.000142047 -0.000010472 -0.000078901 5 6 -0.000183812 -0.000057337 -0.000018717 6 6 0.000127118 -0.000004656 0.000083371 7 1 -0.000020012 -0.000003111 -0.000028783 8 1 0.000028437 -0.000013348 0.000002817 9 1 0.000020291 -0.000009923 0.000015247 10 1 -0.000203097 -0.000055320 0.000232202 11 1 0.000042598 -0.000025603 0.000007073 12 1 -0.000077595 0.000004588 -0.000032596 13 1 -0.000026038 0.000018542 -0.000034391 14 1 0.000094797 0.000033818 -0.000081070 15 6 0.000128857 -0.000024805 0.000032911 16 6 -0.000020453 -0.000148406 0.000045286 17 6 -0.000188540 0.000364309 -0.000098054 18 1 0.000037740 -0.000116118 0.000035646 19 1 0.000058648 -0.000111793 0.000025332 20 8 -0.000163944 -0.000117593 0.000024869 21 8 0.000308764 0.000046271 -0.000105897 22 1 -0.000074098 0.000035381 -0.000042004 23 1 -0.000015919 0.000137629 -0.000013409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364309 RMS 0.000098535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314994 RMS 0.000052420 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.22D-05 DEPred=-1.11D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.4000D+00 1.0848D-01 Trust test= 1.10D+00 RLast= 3.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00279 0.00549 0.00951 0.01056 Eigenvalues --- 0.01146 0.01386 0.01509 0.01659 0.01991 Eigenvalues --- 0.02042 0.02326 0.02373 0.02409 0.02574 Eigenvalues --- 0.04047 0.04335 0.05406 0.05886 0.05936 Eigenvalues --- 0.07441 0.07700 0.09345 0.09485 0.11187 Eigenvalues --- 0.11536 0.11890 0.13576 0.14001 0.15931 Eigenvalues --- 0.15958 0.16010 0.16016 0.16112 0.18623 Eigenvalues --- 0.20745 0.21980 0.22046 0.23086 0.24266 Eigenvalues --- 0.27958 0.31093 0.31701 0.32090 0.32397 Eigenvalues --- 0.32793 0.33053 0.33630 0.33975 0.34571 Eigenvalues --- 0.35067 0.35104 0.35130 0.35147 0.35618 Eigenvalues --- 0.36164 0.36752 0.37715 0.42225 0.43770 Eigenvalues --- 0.53675 0.55302 0.56477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.45476752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25951 -0.26593 -0.01289 0.02747 -0.00817 Iteration 1 RMS(Cart)= 0.00502791 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77317 0.00008 0.00022 0.00019 0.00041 2.77358 R2 2.54175 0.00001 0.00004 -0.00004 0.00000 2.54175 R3 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 R4 2.53873 -0.00002 -0.00008 -0.00004 -0.00011 2.53862 R5 2.05534 -0.00001 -0.00001 -0.00004 -0.00004 2.05530 R6 2.85698 0.00001 -0.00006 0.00012 0.00007 2.85705 R7 2.05588 0.00002 0.00002 0.00004 0.00006 2.05594 R8 2.91062 0.00002 0.00016 -0.00002 0.00015 2.91077 R9 2.08362 -0.00013 -0.00019 -0.00036 -0.00055 2.08307 R10 2.07217 -0.00002 -0.00008 -0.00005 -0.00013 2.07204 R11 2.85810 0.00001 -0.00005 0.00019 0.00014 2.85824 R12 2.07131 0.00003 -0.00004 0.00007 0.00003 2.07134 R13 2.08603 -0.00009 -0.00008 -0.00027 -0.00035 2.08568 R14 2.05623 0.00003 0.00004 0.00006 0.00010 2.05633 R15 4.92462 0.00010 0.00220 0.00710 0.00930 4.93392 R16 2.50992 -0.00003 -0.00007 -0.00017 -0.00024 2.50968 R17 2.62522 -0.00006 -0.00012 0.00004 -0.00009 2.62513 R18 2.03746 0.00002 0.00004 0.00007 0.00011 2.03758 R19 2.62695 -0.00001 -0.00004 0.00006 0.00003 2.62698 R20 2.03896 0.00006 0.00013 0.00010 0.00023 2.03918 R21 2.07649 0.00008 0.00008 0.00006 0.00014 2.07663 R22 2.07750 0.00007 0.00009 0.00004 0.00012 2.07762 R23 2.70177 -0.00013 -0.00018 -0.00013 -0.00031 2.70146 R24 2.70497 -0.00017 -0.00031 -0.00023 -0.00054 2.70443 A1 2.10749 0.00000 -0.00003 0.00012 0.00009 2.10758 A2 2.06884 0.00003 0.00013 -0.00003 0.00010 2.06895 A3 2.10652 -0.00003 -0.00014 -0.00008 -0.00022 2.10630 A4 2.10517 -0.00004 -0.00016 -0.00003 -0.00020 2.10498 A5 2.06860 0.00003 0.00022 -0.00006 0.00016 2.06876 A6 2.10919 0.00001 -0.00008 0.00011 0.00004 2.10923 A7 2.10494 0.00001 -0.00024 0.00012 -0.00013 2.10482 A8 2.10564 0.00000 0.00006 0.00003 0.00009 2.10573 A9 2.07048 -0.00002 0.00009 -0.00017 -0.00008 2.07040 A10 1.95264 0.00005 -0.00025 0.00052 0.00025 1.95290 A11 1.89432 -0.00003 -0.00035 -0.00036 -0.00071 1.89362 A12 1.93231 0.00000 0.00018 0.00032 0.00051 1.93283 A13 1.91254 -0.00005 -0.00007 -0.00115 -0.00122 1.91133 A14 1.91704 -0.00003 0.00009 0.00021 0.00031 1.91734 A15 1.85206 0.00005 0.00044 0.00041 0.00084 1.85290 A16 1.95437 -0.00007 -0.00049 0.00001 -0.00050 1.95387 A17 1.91848 0.00000 -0.00013 -0.00043 -0.00056 1.91792 A18 1.91428 0.00007 0.00076 0.00056 0.00133 1.91561 A19 1.93405 0.00003 -0.00023 -0.00010 -0.00033 1.93372 A20 1.88868 0.00000 0.00019 0.00017 0.00036 1.88904 A21 1.85080 -0.00003 -0.00005 -0.00019 -0.00024 1.85056 A22 2.10083 0.00005 -0.00018 0.00046 0.00027 2.10110 A23 2.10776 -0.00001 0.00006 -0.00017 -0.00011 2.10765 A24 2.07184 -0.00003 0.00003 -0.00035 -0.00032 2.07151 A25 2.78839 -0.00031 -0.00014 -0.00087 -0.00101 2.78738 A26 1.93644 -0.00004 -0.00009 -0.00004 -0.00013 1.93631 A27 2.31379 -0.00007 -0.00022 -0.00003 -0.00026 2.31353 A28 2.03295 0.00011 0.00031 0.00008 0.00039 2.03334 A29 1.92845 -0.00003 0.00001 -0.00001 0.00000 1.92845 A30 2.32614 -0.00011 -0.00038 -0.00028 -0.00066 2.32548 A31 2.02860 0.00014 0.00037 0.00029 0.00066 2.02926 A32 1.92629 -0.00008 -0.00039 -0.00046 -0.00086 1.92544 A33 1.91463 0.00002 0.00012 0.00015 0.00027 1.91490 A34 1.91383 0.00001 0.00010 -0.00008 0.00003 1.91386 A35 1.91438 0.00001 0.00021 0.00004 0.00025 1.91463 A36 1.91292 0.00004 -0.00007 0.00035 0.00027 1.91319 A37 1.88123 0.00001 0.00004 0.00001 0.00006 1.88129 A38 1.83779 0.00004 0.00005 0.00002 0.00007 1.83786 A39 1.82778 0.00000 0.00026 0.00043 0.00069 1.82847 A40 2.59559 -0.00002 -0.00022 -0.00071 -0.00092 2.59467 A41 1.84078 0.00002 -0.00001 0.00002 0.00001 1.84079 D1 0.23803 -0.00002 0.00121 -0.00184 -0.00064 0.23739 D2 -2.92596 -0.00003 0.00003 -0.00059 -0.00056 -2.92652 D3 -2.93073 -0.00001 -0.00034 -0.00163 -0.00197 -2.93270 D4 0.18847 -0.00002 -0.00151 -0.00038 -0.00190 0.18657 D5 0.03722 0.00003 -0.00045 0.00030 -0.00015 0.03707 D6 3.09806 0.00001 -0.00185 -0.00063 -0.00248 3.09558 D7 -3.07662 0.00002 0.00113 0.00008 0.00121 -3.07541 D8 -0.01577 0.00000 -0.00028 -0.00085 -0.00112 -0.01690 D9 0.03238 0.00000 -0.00016 0.00150 0.00134 0.03371 D10 3.10299 -0.00003 -0.00170 0.00108 -0.00062 3.10237 D11 -3.08630 0.00001 0.00104 0.00022 0.00126 -3.08504 D12 -0.01569 -0.00001 -0.00050 -0.00020 -0.00070 -0.01639 D13 -0.52050 -0.00001 -0.00142 0.00010 -0.00132 -0.52183 D14 1.59195 -0.00005 -0.00191 -0.00125 -0.00316 1.58879 D15 -2.66509 -0.00001 -0.00149 -0.00078 -0.00227 -2.66736 D16 2.69066 0.00001 0.00008 0.00050 0.00058 2.69125 D17 -1.48007 -0.00003 -0.00041 -0.00084 -0.00125 -1.48132 D18 0.54608 0.00001 0.00001 -0.00038 -0.00036 0.54572 D19 0.73305 -0.00001 0.00199 -0.00163 0.00037 0.73342 D20 2.89077 -0.00002 0.00126 -0.00207 -0.00081 2.88996 D21 -1.36400 -0.00001 0.00156 -0.00222 -0.00065 -1.36466 D22 -1.36881 0.00002 0.00265 -0.00074 0.00192 -1.36689 D23 0.78891 0.00001 0.00192 -0.00118 0.00074 0.78965 D24 2.81732 0.00002 0.00223 -0.00133 0.00089 2.81821 D25 2.88629 0.00000 0.00212 -0.00070 0.00142 2.88771 D26 -1.23918 -0.00001 0.00139 -0.00114 0.00025 -1.23893 D27 0.78923 0.00000 0.00169 -0.00129 0.00040 0.78963 D28 -1.32622 -0.00002 -0.00266 -0.01071 -0.01336 -1.33959 D29 0.81077 -0.00001 -0.00324 -0.01101 -0.01426 0.79651 D30 2.87959 -0.00004 -0.00293 -0.01113 -0.01406 2.86553 D31 -0.52566 0.00000 -0.00108 0.00142 0.00035 -0.52532 D32 2.69504 0.00002 0.00030 0.00232 0.00262 2.69766 D33 -2.67460 0.00003 -0.00039 0.00205 0.00166 -2.67294 D34 0.54609 0.00005 0.00099 0.00295 0.00394 0.55003 D35 1.58627 0.00004 -0.00031 0.00224 0.00193 1.58820 D36 -1.47622 0.00007 0.00107 0.00314 0.00421 -1.47201 D37 0.21205 0.00002 -0.00047 0.00967 0.00920 0.22125 D38 3.08291 0.00001 -0.00023 0.00801 0.00779 3.09069 D39 -0.00075 -0.00002 0.00079 -0.00143 -0.00063 -0.00138 D40 3.13724 -0.00001 0.00036 -0.00088 -0.00052 3.13672 D41 -3.13806 -0.00002 0.00016 -0.00112 -0.00096 -3.13902 D42 -0.00007 -0.00001 -0.00028 -0.00057 -0.00085 -0.00092 D43 0.00818 0.00001 -0.00062 0.00096 0.00034 0.00852 D44 -3.13694 0.00001 -0.00010 0.00071 0.00061 -3.13633 D45 2.98998 0.00000 -0.00053 0.00021 -0.00032 2.98966 D46 -0.00701 0.00001 -0.00061 0.00125 0.00064 -0.00637 D47 -0.14869 0.00000 -0.00018 -0.00023 -0.00041 -0.14910 D48 3.13750 0.00001 -0.00025 0.00081 0.00056 3.13806 D49 -2.09521 -0.00003 0.00001 -0.00017 -0.00015 -2.09536 D50 2.06946 0.00005 0.00029 0.00028 0.00058 2.07003 D51 -0.01225 -0.00001 0.00023 -0.00017 0.00007 -0.01219 D52 -0.77456 0.00004 0.00017 0.00115 0.00132 -0.77323 D53 2.09533 0.00003 0.00043 -0.00048 -0.00005 2.09528 D54 1.34253 -0.00003 -0.00029 0.00075 0.00046 1.34298 D55 -2.07078 -0.00004 -0.00003 -0.00089 -0.00091 -2.07169 D56 -2.85802 0.00001 -0.00005 0.00100 0.00095 -2.85707 D57 0.01186 0.00000 0.00021 -0.00063 -0.00042 0.01144 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.021796 0.001800 NO RMS Displacement 0.005030 0.001200 NO Predicted change in Energy=-2.331958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354616 1.314030 -0.111159 2 6 0 -2.540036 0.717958 1.217188 3 6 0 -2.302626 -0.588674 1.419721 4 6 0 -1.798003 -1.462669 0.293984 5 6 0 -2.287691 -0.968733 -1.080351 6 6 0 -2.211758 0.537145 -1.199813 7 1 0 -2.362184 2.398505 -0.200038 8 1 0 -2.852914 1.361476 2.036275 9 1 0 -2.404733 -1.023687 2.411684 10 1 0 -0.695903 -1.458758 0.315323 11 1 0 -1.710921 -1.451893 -1.877432 12 1 0 -2.116979 0.978502 -2.189924 13 1 0 -2.102528 -2.505094 0.445241 14 1 0 -3.336755 -1.274951 -1.234748 15 6 0 2.827887 1.311891 -0.309144 16 6 0 1.634985 0.728184 -0.303931 17 6 0 3.158771 -0.853508 0.163175 18 1 0 3.348342 -1.231397 1.177500 19 1 0 3.511033 -1.577114 -0.585857 20 8 0 3.830569 0.395035 -0.019715 21 8 0 1.756773 -0.625340 -0.011327 22 1 0 3.141792 2.327919 -0.487323 23 1 0 0.633317 1.091812 -0.473844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467716 0.000000 3 C 2.442659 1.343380 0.000000 4 C 2.860772 2.481542 1.511885 0.000000 5 C 2.480891 2.861345 2.528840 1.540313 0.000000 6 C 1.345037 2.445886 2.852663 2.530194 1.512517 7 H 1.088137 2.205538 3.398589 3.933322 3.481206 8 H 2.205000 1.087617 2.118027 3.481983 3.932265 9 H 3.439792 2.116236 1.087957 2.246214 3.494428 10 H 3.259075 2.992037 2.135018 1.102314 2.172975 11 H 3.344308 3.869413 3.459260 2.173188 1.096104 12 H 2.119036 3.443149 3.939549 3.497265 2.247670 13 H 3.867666 3.342960 2.159240 1.096478 2.173044 14 H 2.988290 3.258595 2.930291 2.177158 1.103695 15 C 5.186283 5.612223 5.737882 5.427780 5.653773 16 C 4.036990 4.443502 4.495540 4.116157 4.343932 17 C 5.930507 6.004736 5.610340 4.995778 5.587807 18 H 6.376799 6.202787 5.692557 5.226754 6.077151 19 H 6.556667 6.718167 6.228804 5.382665 5.851483 20 O 6.253753 6.497601 6.376186 5.935511 6.357509 21 O 4.546937 4.666505 4.304412 3.664801 4.197430 22 H 5.601783 6.146586 6.464134 6.275395 6.379568 23 H 3.018056 3.615180 3.876775 3.609189 3.625739 6 7 8 9 10 6 C 0.000000 7 H 2.118216 0.000000 8 H 3.400422 2.513432 0.000000 9 H 3.939079 4.305148 2.455769 0.000000 10 H 2.928666 4.233270 3.945642 2.739364 0.000000 11 H 2.160157 4.250101 4.953412 4.365919 2.416295 12 H 1.088163 2.456864 4.306858 5.026565 3.773057 13 H 3.460253 4.952685 4.247921 2.480483 1.757922 14 H 2.133198 3.938870 4.229000 3.772037 3.067671 15 C 5.176055 5.303723 6.146133 6.343353 4.525875 16 C 3.954306 4.333374 5.100869 5.173291 3.255646 17 C 5.712639 6.417824 6.674955 6.003110 3.904867 18 H 6.300324 6.905354 6.776139 5.887633 4.141372 19 H 6.131670 7.102752 7.484030 6.654909 4.304003 20 O 6.158128 6.511267 7.059041 6.841305 4.902831 21 O 4.302686 5.113224 5.421192 4.831955 2.610920 22 H 5.689905 5.511921 6.575642 7.099397 5.450786 23 H 2.988166 3.279549 4.304326 4.693756 2.982451 11 12 13 14 15 11 H 0.000000 12 H 2.483819 0.000000 13 H 2.580192 4.368036 0.000000 14 H 1.757182 2.734642 2.420523 0.000000 15 C 5.540650 5.300960 6.280721 6.749171 0.000000 16 C 4.292287 4.206764 4.998435 5.440329 1.328064 17 C 5.313759 6.060270 5.521645 6.657602 2.240875 18 H 5.914167 6.789178 5.645396 7.107135 2.991537 19 H 5.380766 6.385822 5.782419 6.885097 2.981545 20 O 6.129467 6.357953 6.620315 7.458934 1.389160 21 O 4.023734 4.724886 4.316958 5.278521 2.233572 22 H 6.306204 5.689855 7.192398 7.450564 1.078239 23 H 3.733088 3.243747 4.611647 4.684231 2.211719 16 17 18 19 20 16 C 0.000000 17 C 2.245409 0.000000 18 H 2.995028 1.098906 0.000000 19 H 2.985538 1.099428 1.804278 0.000000 20 O 2.238829 1.429553 2.076331 2.076534 0.000000 21 O 1.390136 1.431122 2.076947 2.076870 2.311248 22 H 2.205278 3.247294 3.934849 3.923689 2.104546 23 H 1.079090 3.250844 3.936445 3.926444 3.303658 21 22 23 21 O 0.000000 22 H 3.296452 0.000000 23 H 2.103494 2.796532 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 -2.319512 1.423837 0.115672 2 6 0 -2.575228 0.574386 1.284959 3 6 0 -2.403194 -0.756073 1.214569 4 6 0 -1.901072 -1.400870 -0.057401 5 6 0 -2.322456 -0.607475 -1.308610 6 6 0 -2.175492 0.884462 -1.108035 7 1 0 -2.275736 2.502012 0.255901 8 1 0 -2.886031 1.048219 2.213288 9 1 0 -2.557399 -1.382373 2.090708 10 1 0 -0.801207 -1.457213 -0.010316 11 1 0 -1.741742 -0.942599 -2.175737 12 1 0 -2.028380 1.516944 -1.981203 13 1 0 -2.256648 -2.435182 -0.135036 14 1 0 -3.378451 -0.821394 -1.547897 15 6 0 2.861444 1.200961 0.041159 16 6 0 1.644168 0.690036 -0.103578 17 6 0 3.079557 -1.029221 0.056663 18 1 0 3.218386 -1.619127 0.973359 19 1 0 3.423789 -1.597860 -0.819063 20 8 0 3.812083 0.194441 0.155041 21 8 0 1.695683 -0.699135 -0.098416 22 1 0 3.226101 2.214622 0.087160 23 1 0 0.665898 1.131240 -0.216553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593033 0.4702263 0.4479341 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 570.2535331841 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002050 0.000417 0.000315 Ang= -0.24 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=164757679. 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) = -500.532251901 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0094 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 -0.000055175 -0.000008988 0.000067292 2 6 0.000036023 0.000063316 -0.000038029 3 6 0.000042111 -0.000038370 -0.000003443 4 6 -0.000065450 0.000115302 -0.000151065 5 6 0.000038209 0.000024579 -0.000013407 6 6 -0.000043949 -0.000041862 0.000017208 7 1 0.000010020 -0.000002267 -0.000003822 8 1 0.000011391 0.000004228 -0.000006286 9 1 -0.000024434 -0.000005072 -0.000009256 10 1 -0.000014410 -0.000147727 0.000258666 11 1 0.000036315 -0.000030967 -0.000004698 12 1 -0.000014603 0.000004926 0.000001239 13 1 -0.000011718 -0.000006020 -0.000014528 14 1 -0.000009806 0.000013023 -0.000014073 15 6 0.000219358 0.000052785 0.000045317 16 6 -0.000204365 -0.000121733 -0.000018077 17 6 -0.000076594 0.000178359 -0.000024003 18 1 0.000037281 -0.000049895 0.000043020 19 1 0.000032785 -0.000056797 -0.000014605 20 8 -0.000040888 -0.000061946 -0.000011848 21 8 0.000115006 0.000096280 -0.000111507 22 1 -0.000053832 -0.000011764 -0.000004485 23 1 0.000036726 0.000030609 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258666 RMS 0.000072434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260627 RMS 0.000035124 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.45D-06 DEPred=-2.33D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 2.4000D+00 9.1314D-02 Trust test= 1.48D+00 RLast= 3.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00267 0.00573 0.00939 0.00995 Eigenvalues --- 0.01063 0.01454 0.01481 0.01659 0.01991 Eigenvalues --- 0.02104 0.02321 0.02388 0.02392 0.02575 Eigenvalues --- 0.04144 0.04667 0.05647 0.05887 0.05951 Eigenvalues --- 0.07408 0.07544 0.09265 0.09643 0.11151 Eigenvalues --- 0.11549 0.11909 0.13255 0.13914 0.15910 Eigenvalues --- 0.15956 0.16010 0.16023 0.16134 0.18714 Eigenvalues --- 0.20375 0.21856 0.22054 0.22333 0.24052 Eigenvalues --- 0.28012 0.31093 0.31700 0.32375 0.32657 Eigenvalues --- 0.32797 0.33090 0.33633 0.33974 0.34569 Eigenvalues --- 0.35067 0.35106 0.35130 0.35148 0.36161 Eigenvalues --- 0.36419 0.37306 0.38424 0.42455 0.43799 Eigenvalues --- 0.53729 0.55310 0.60579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.78662255D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85237 -0.77315 -0.04110 -0.03910 0.00098 Iteration 1 RMS(Cart)= 0.00659556 RMS(Int)= 0.00004367 Iteration 2 RMS(Cart)= 0.00010687 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77358 -0.00006 0.00047 -0.00016 0.00032 2.77390 R2 2.54175 0.00002 -0.00006 -0.00001 -0.00007 2.54168 R3 2.05628 0.00000 -0.00001 -0.00001 -0.00002 2.05627 R4 2.53862 0.00004 -0.00016 0.00000 -0.00016 2.53846 R5 2.05530 -0.00001 -0.00003 -0.00001 -0.00004 2.05526 R6 2.85705 -0.00001 0.00009 -0.00007 0.00002 2.85707 R7 2.05594 0.00000 0.00005 -0.00001 0.00004 2.05598 R8 2.91077 -0.00001 0.00020 0.00013 0.00033 2.91110 R9 2.08307 0.00005 -0.00053 0.00015 -0.00038 2.08269 R10 2.07204 0.00001 -0.00014 0.00000 -0.00014 2.07190 R11 2.85824 -0.00002 0.00016 -0.00008 0.00008 2.85833 R12 2.07134 0.00004 -0.00002 0.00009 0.00008 2.07141 R13 2.08568 0.00001 -0.00032 0.00005 -0.00026 2.08542 R14 2.05633 0.00000 0.00010 0.00000 0.00010 2.05643 R15 4.93392 0.00009 0.00967 0.00764 0.01732 4.95124 R16 2.50968 0.00014 -0.00033 0.00025 -0.00009 2.50959 R17 2.62513 -0.00003 0.00003 -0.00003 0.00000 2.62513 R18 2.03758 -0.00003 0.00013 -0.00007 0.00006 2.03763 R19 2.62698 -0.00005 0.00010 -0.00010 0.00000 2.62698 R20 2.03918 -0.00003 0.00021 -0.00008 0.00013 2.03932 R21 2.07663 0.00006 -0.00001 0.00018 0.00017 2.07680 R22 2.07762 0.00006 -0.00003 0.00014 0.00011 2.07773 R23 2.70146 -0.00006 -0.00011 -0.00011 -0.00022 2.70124 R24 2.70443 -0.00001 -0.00037 -0.00008 -0.00045 2.70398 A1 2.10758 0.00000 0.00005 0.00010 0.00016 2.10774 A2 2.06895 0.00001 0.00002 -0.00001 0.00001 2.06896 A3 2.10630 -0.00001 -0.00011 -0.00010 -0.00021 2.10609 A4 2.10498 -0.00001 -0.00016 0.00003 -0.00013 2.10485 A5 2.06876 0.00000 0.00009 -0.00009 0.00000 2.06876 A6 2.10923 0.00001 0.00007 0.00007 0.00014 2.10936 A7 2.10482 0.00000 -0.00014 0.00008 -0.00006 2.10476 A8 2.10573 0.00000 0.00013 0.00003 0.00016 2.10588 A9 2.07040 0.00000 -0.00009 -0.00009 -0.00018 2.07022 A10 1.95290 0.00001 0.00025 0.00042 0.00067 1.95357 A11 1.89362 -0.00001 -0.00064 -0.00016 -0.00080 1.89282 A12 1.93283 0.00001 0.00039 -0.00007 0.00032 1.93314 A13 1.91133 0.00002 -0.00117 -0.00017 -0.00135 1.90998 A14 1.91734 -0.00001 0.00039 -0.00001 0.00037 1.91772 A15 1.85290 0.00000 0.00078 -0.00004 0.00074 1.85364 A16 1.95387 -0.00001 -0.00045 0.00019 -0.00026 1.95361 A17 1.91792 -0.00001 -0.00050 -0.00028 -0.00078 1.91714 A18 1.91561 0.00001 0.00133 0.00031 0.00165 1.91726 A19 1.93372 0.00003 -0.00048 0.00002 -0.00047 1.93325 A20 1.88904 -0.00002 0.00042 -0.00024 0.00017 1.88921 A21 1.85056 0.00000 -0.00026 0.00000 -0.00026 1.85030 A22 2.10110 0.00002 0.00027 0.00035 0.00062 2.10172 A23 2.10765 -0.00001 -0.00003 -0.00014 -0.00017 2.10748 A24 2.07151 0.00000 -0.00037 -0.00020 -0.00057 2.07094 A25 2.78738 -0.00026 -0.00073 -0.00158 -0.00230 2.78508 A26 1.93631 -0.00001 -0.00009 0.00000 -0.00009 1.93622 A27 2.31353 -0.00005 0.00009 -0.00020 -0.00012 2.31342 A28 2.03334 0.00005 0.00000 0.00021 0.00021 2.03355 A29 1.92845 -0.00004 0.00006 -0.00009 -0.00003 1.92842 A30 2.32548 -0.00002 -0.00035 -0.00010 -0.00045 2.32503 A31 2.02926 0.00006 0.00029 0.00019 0.00047 2.02973 A32 1.92544 -0.00003 -0.00047 -0.00027 -0.00075 1.92469 A33 1.91490 -0.00001 0.00017 -0.00005 0.00012 1.91502 A34 1.91386 0.00002 -0.00002 0.00034 0.00032 1.91417 A35 1.91463 -0.00001 0.00015 0.00007 0.00022 1.91485 A36 1.91319 0.00000 0.00016 -0.00016 0.00001 1.91320 A37 1.88129 0.00004 0.00002 0.00008 0.00011 1.88139 A38 1.83786 0.00000 0.00003 -0.00002 0.00000 1.83786 A39 1.82847 0.00000 0.00081 0.00032 0.00113 1.82960 A40 2.59467 -0.00002 -0.00100 -0.00055 -0.00155 2.59312 A41 1.84079 0.00001 -0.00002 0.00004 0.00002 1.84081 D1 0.23739 -0.00003 -0.00022 -0.00069 -0.00092 0.23647 D2 -2.92652 -0.00001 -0.00032 -0.00020 -0.00053 -2.92705 D3 -2.93270 -0.00001 -0.00164 -0.00092 -0.00256 -2.93526 D4 0.18657 0.00001 -0.00174 -0.00043 -0.00217 0.18440 D5 0.03707 0.00000 -0.00047 -0.00063 -0.00110 0.03597 D6 3.09558 0.00001 -0.00243 -0.00045 -0.00288 3.09270 D7 -3.07541 -0.00001 0.00098 -0.00041 0.00057 -3.07484 D8 -0.01690 0.00000 -0.00099 -0.00022 -0.00121 -0.01811 D9 0.03371 0.00002 0.00100 0.00070 0.00170 0.03542 D10 3.10237 0.00003 -0.00078 0.00109 0.00032 3.10268 D11 -3.08504 0.00000 0.00111 0.00020 0.00131 -3.08373 D12 -0.01639 0.00001 -0.00067 0.00059 -0.00008 -0.01646 D13 -0.52183 0.00000 -0.00114 0.00048 -0.00066 -0.52248 D14 1.58879 0.00002 -0.00288 0.00043 -0.00245 1.58634 D15 -2.66736 0.00001 -0.00209 0.00025 -0.00184 -2.66920 D16 2.69125 -0.00001 0.00060 0.00009 0.00069 2.69194 D17 -1.48132 0.00001 -0.00114 0.00004 -0.00110 -1.48242 D18 0.54572 0.00000 -0.00036 -0.00014 -0.00050 0.54522 D19 0.73342 -0.00003 0.00029 -0.00172 -0.00143 0.73200 D20 2.88996 0.00000 -0.00101 -0.00177 -0.00278 2.88719 D21 -1.36466 0.00000 -0.00084 -0.00175 -0.00259 -1.36725 D22 -1.36689 -0.00003 0.00173 -0.00168 0.00005 -1.36684 D23 0.78965 0.00000 0.00043 -0.00173 -0.00130 0.78835 D24 2.81821 0.00000 0.00060 -0.00171 -0.00111 2.81710 D25 2.88771 -0.00002 0.00124 -0.00153 -0.00028 2.88743 D26 -1.23893 0.00000 -0.00006 -0.00158 -0.00163 -1.24056 D27 0.78963 0.00000 0.00011 -0.00156 -0.00144 0.78819 D28 -1.33959 -0.00001 -0.01160 -0.01402 -0.02562 -1.36521 D29 0.79651 0.00000 -0.01244 -0.01370 -0.02614 0.77037 D30 2.86553 -0.00002 -0.01216 -0.01383 -0.02599 2.83955 D31 -0.52532 0.00002 0.00051 0.00185 0.00235 -0.52296 D32 2.69766 0.00001 0.00242 0.00166 0.00408 2.70174 D33 -2.67294 0.00002 0.00183 0.00206 0.00389 -2.66905 D34 0.55003 0.00001 0.00374 0.00188 0.00562 0.55565 D35 1.58820 0.00001 0.00217 0.00219 0.00436 1.59256 D36 -1.47201 0.00001 0.00407 0.00201 0.00608 -1.46593 D37 0.22125 0.00003 0.01026 0.01443 0.02470 0.24595 D38 3.09069 0.00002 0.00897 0.01324 0.02221 3.11290 D39 -0.00138 0.00001 -0.00041 0.00182 0.00140 0.00002 D40 3.13672 0.00000 -0.00059 0.00047 -0.00012 3.13660 D41 -3.13902 0.00000 -0.00085 0.00041 -0.00044 -3.13946 D42 -0.00092 -0.00001 -0.00103 -0.00093 -0.00197 -0.00289 D43 0.00852 -0.00001 0.00015 -0.00190 -0.00175 0.00677 D44 -3.13633 -0.00001 0.00052 -0.00075 -0.00023 -3.13656 D45 2.98966 -0.00001 -0.00043 -0.00168 -0.00212 2.98754 D46 -0.00637 0.00000 0.00048 -0.00092 -0.00044 -0.00680 D47 -0.14910 0.00000 -0.00029 -0.00059 -0.00088 -0.14997 D48 3.13806 0.00001 0.00063 0.00018 0.00081 3.13887 D49 -2.09536 -0.00002 0.00006 0.00085 0.00091 -2.09445 D50 2.07003 0.00003 0.00044 0.00118 0.00162 2.07166 D51 -0.01219 0.00001 0.00015 0.00128 0.00143 -0.01076 D52 -0.77323 0.00002 0.00106 0.00110 0.00216 -0.77108 D53 2.09528 0.00001 -0.00017 -0.00008 -0.00026 2.09502 D54 1.34298 -0.00001 0.00057 0.00087 0.00144 1.34442 D55 -2.07169 -0.00002 -0.00067 -0.00031 -0.00098 -2.07267 D56 -2.85707 0.00000 0.00086 0.00091 0.00177 -2.85531 D57 0.01144 -0.00001 -0.00038 -0.00027 -0.00065 0.01079 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.030365 0.001800 NO RMS Displacement 0.006631 0.001200 NO Predicted change in Energy=-2.529920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355657 1.313667 -0.107643 2 6 0 -2.548025 0.716514 1.219416 3 6 0 -2.313336 -0.590578 1.421597 4 6 0 -1.802678 -1.463511 0.297745 5 6 0 -2.283600 -0.968319 -1.079428 6 6 0 -2.207823 0.537813 -1.196321 7 1 0 -2.363721 2.398182 -0.195893 8 1 0 -2.864112 1.359600 2.037580 9 1 0 -2.420801 -1.026742 2.412511 10 1 0 -0.700915 -1.458275 0.325060 11 1 0 -1.699778 -1.449573 -1.872574 12 1 0 -2.110577 0.980210 -2.185786 13 1 0 -2.107499 -2.506164 0.446273 14 1 0 -3.330858 -1.275304 -1.243278 15 6 0 2.832406 1.312004 -0.314739 16 6 0 1.638925 0.729612 -0.307306 17 6 0 3.161343 -0.852980 0.160394 18 1 0 3.352319 -1.229085 1.175215 19 1 0 3.511511 -1.579119 -0.587253 20 8 0 3.834482 0.394113 -0.026498 21 8 0 1.759594 -0.623529 -0.012471 22 1 0 3.147145 2.327374 -0.495366 23 1 0 0.637477 1.094732 -0.475753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467884 0.000000 3 C 2.442645 1.343296 0.000000 4 C 2.860568 2.481437 1.511895 0.000000 5 C 2.481335 2.862389 2.529566 1.540490 0.000000 6 C 1.345001 2.446111 2.852699 2.530153 1.512561 7 H 1.088129 2.205691 3.398749 3.933335 3.481435 8 H 2.205134 1.087595 2.118014 3.481900 3.933439 9 H 3.439903 2.116271 1.087979 2.246125 3.495122 10 H 3.257156 2.990217 2.134290 1.102114 2.171989 11 H 3.343749 3.869349 3.459175 2.172802 1.096145 12 H 2.118947 3.443297 3.939758 3.497785 2.247383 13 H 3.867753 3.343272 2.159421 1.096403 2.173417 14 H 2.990562 3.262673 2.933558 2.178419 1.103556 15 C 5.192196 5.626481 5.754419 5.437153 5.653154 16 C 4.041989 4.456636 4.511360 4.125592 4.343426 17 C 5.933254 6.015125 5.624198 5.003312 5.585506 18 H 6.379053 6.213001 5.706842 5.234397 6.075772 19 H 6.559109 6.726958 6.240315 5.388617 5.847959 20 O 6.258593 6.510963 6.392359 5.944197 6.355770 21 O 4.549404 4.676414 4.318147 3.673090 4.195795 22 H 5.608811 6.162006 6.481207 6.284949 6.379320 23 H 3.023622 3.628233 3.891979 3.619015 3.626748 6 7 8 9 10 6 C 0.000000 7 H 2.118050 0.000000 8 H 3.400613 2.513453 0.000000 9 H 3.939144 4.305477 2.455957 0.000000 10 H 2.927411 4.231852 3.943674 2.738919 0.000000 11 H 2.159891 4.249388 4.953426 4.365846 2.414000 12 H 1.088215 2.456502 4.306805 5.026771 3.773287 13 H 3.460343 4.952841 4.248394 2.480512 1.758193 14 H 2.133262 3.940415 4.233746 3.775550 3.067534 15 C 5.174985 5.309769 6.163278 6.364260 4.535212 16 C 3.952797 4.337939 5.115928 5.192644 3.265208 17 C 5.709897 6.420540 6.687709 6.021840 3.912868 18 H 6.297721 6.907251 6.788887 5.907687 4.147771 19 H 6.128878 7.105662 7.494958 6.670535 4.311781 20 O 6.156183 6.516342 7.075574 6.862664 4.911696 21 O 4.300071 5.115282 5.432694 4.849620 2.620083 22 H 5.689424 5.519451 6.594514 7.120946 5.460019 23 H 2.987492 3.283975 4.318347 4.711240 2.991728 11 12 13 14 15 11 H 0.000000 12 H 2.484090 0.000000 13 H 2.580634 4.368357 0.000000 14 H 1.756931 2.732169 2.422025 0.000000 15 C 5.531170 5.295657 6.289691 6.748494 0.000000 16 C 4.283205 4.201220 5.007376 5.440081 1.328019 17 C 5.302771 6.054609 5.529507 6.655624 2.240782 18 H 5.904347 6.783845 5.654371 7.107469 2.991221 19 H 5.369018 6.380701 5.787993 6.880457 2.982287 20 O 6.118432 6.352146 6.628896 7.457185 1.389159 21 O 4.013675 4.719481 4.325410 5.277538 2.233512 22 H 6.297197 5.684717 7.201462 7.450046 1.078269 23 H 3.726574 3.238693 4.620766 4.685494 2.211526 16 17 18 19 20 16 C 0.000000 17 C 2.245239 0.000000 18 H 2.995010 1.098995 0.000000 19 H 2.985831 1.099487 1.803930 0.000000 20 O 2.238724 1.429435 2.076383 2.076633 0.000000 21 O 1.390136 1.430885 2.077034 2.076714 2.311050 22 H 2.205207 3.247287 3.934634 3.924525 2.104702 23 H 1.079159 3.250871 3.936520 3.927083 3.303564 21 22 23 21 O 0.000000 22 H 3.296409 0.000000 23 H 2.103853 2.796109 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 -2.320200 1.424078 0.117914 2 6 0 -2.585721 0.571897 1.283233 3 6 0 -2.417185 -0.758762 1.209846 4 6 0 -1.907016 -1.400877 -0.060290 5 6 0 -2.316503 -0.603166 -1.312921 6 6 0 -2.169143 0.887956 -1.106333 7 1 0 -2.276474 2.501855 0.261126 8 1 0 -2.901203 1.043911 2.210884 9 1 0 -2.578897 -1.387442 2.082949 10 1 0 -0.807770 -1.458022 -0.005067 11 1 0 -1.727337 -0.936178 -2.175198 12 1 0 -2.017406 1.522940 -1.976956 13 1 0 -2.263358 -2.434410 -0.143535 14 1 0 -3.370073 -0.814702 -1.564076 15 6 0 2.866632 1.199885 0.044380 16 6 0 1.648693 0.690954 -0.101384 17 6 0 3.081162 -1.030560 0.058366 18 1 0 3.219261 -1.620940 0.974974 19 1 0 3.424461 -1.600235 -0.817127 20 8 0 3.815747 0.191742 0.156587 21 8 0 1.698069 -0.698297 -0.096836 22 1 0 3.232780 2.213024 0.090734 23 1 0 0.671184 1.134208 -0.213578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598587 0.4691806 0.4469366 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 570.0470488831 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001055 0.000701 0.000282 Ang= -0.15 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=164757679. 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) = -500.532255391 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0094 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 -0.000138530 -0.000034508 0.000174977 2 6 0.000074823 0.000138483 -0.000162036 3 6 0.000088022 -0.000105835 0.000022310 4 6 -0.000208245 0.000240423 -0.000230366 5 6 0.000209459 0.000102175 0.000015920 6 6 -0.000133450 -0.000080570 -0.000078315 7 1 0.000028167 0.000000624 0.000009981 8 1 -0.000012609 0.000009411 -0.000006630 9 1 -0.000049658 0.000004942 -0.000021482 10 1 0.000127469 -0.000233955 0.000272993 11 1 0.000008714 -0.000030593 -0.000012865 12 1 0.000053635 0.000010630 0.000032880 13 1 0.000008652 -0.000038979 -0.000010529 14 1 -0.000085151 -0.000022748 0.000070649 15 6 0.000275901 0.000052896 -0.000069457 16 6 -0.000287461 -0.000063427 0.000084592 17 6 0.000040455 -0.000002928 -0.000000247 18 1 -0.000006623 0.000004125 0.000045374 19 1 0.000035159 0.000001433 -0.000033088 20 8 -0.000002075 0.000013704 0.000022550 21 8 -0.000045424 0.000114120 -0.000162322 22 1 -0.000043024 -0.000036506 0.000011421 23 1 0.000061792 -0.000042918 0.000023688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287461 RMS 0.000105322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292317 RMS 0.000049700 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.49D-06 DEPred=-2.53D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 2.4000D+00 1.8146D-01 Trust test= 1.38D+00 RLast= 6.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00260 0.00566 0.00923 0.01058 Eigenvalues --- 0.01091 0.01438 0.01534 0.01662 0.01993 Eigenvalues --- 0.02132 0.02337 0.02394 0.02491 0.02585 Eigenvalues --- 0.04175 0.04663 0.05694 0.05889 0.06034 Eigenvalues --- 0.07462 0.07555 0.09289 0.09664 0.11127 Eigenvalues --- 0.11673 0.12044 0.13264 0.13913 0.15945 Eigenvalues --- 0.15973 0.16008 0.16043 0.16127 0.18781 Eigenvalues --- 0.20079 0.21833 0.22046 0.22498 0.23998 Eigenvalues --- 0.28112 0.31095 0.31711 0.32374 0.32763 Eigenvalues --- 0.33001 0.33161 0.33663 0.33974 0.34571 Eigenvalues --- 0.35067 0.35107 0.35131 0.35150 0.36158 Eigenvalues --- 0.36570 0.37475 0.39778 0.42543 0.44058 Eigenvalues --- 0.53722 0.55347 0.63231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.99505592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70313 -0.37966 -0.53026 0.21871 -0.01192 Iteration 1 RMS(Cart)= 0.00886501 RMS(Int)= 0.00009647 Iteration 2 RMS(Cart)= 0.00021387 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77390 -0.00017 0.00016 -0.00012 0.00004 2.77394 R2 2.54168 0.00005 -0.00006 0.00000 -0.00006 2.54162 R3 2.05627 0.00000 -0.00001 0.00000 -0.00002 2.05625 R4 2.53846 0.00009 -0.00008 0.00000 -0.00008 2.53838 R5 2.05526 0.00000 -0.00004 0.00003 -0.00001 2.05524 R6 2.85707 -0.00003 0.00006 -0.00011 -0.00004 2.85702 R7 2.05598 -0.00002 0.00003 -0.00003 0.00000 2.05599 R8 2.91110 -0.00007 0.00012 0.00011 0.00023 2.91133 R9 2.08269 0.00016 -0.00029 0.00022 -0.00007 2.08263 R10 2.07190 0.00003 -0.00007 0.00001 -0.00006 2.07184 R11 2.85833 -0.00004 0.00013 -0.00019 -0.00006 2.85827 R12 2.07141 0.00003 0.00011 -0.00004 0.00007 2.07149 R13 2.08542 0.00008 -0.00023 0.00018 -0.00005 2.08536 R14 2.05643 -0.00002 0.00007 -0.00002 0.00005 2.05648 R15 4.95124 0.00005 0.01404 0.00652 0.02055 4.97179 R16 2.50959 0.00021 -0.00004 0.00011 0.00007 2.50966 R17 2.62513 -0.00003 0.00004 -0.00006 -0.00002 2.62511 R18 2.03763 -0.00005 0.00003 -0.00005 -0.00002 2.03762 R19 2.62698 -0.00008 0.00002 -0.00010 -0.00008 2.62690 R20 2.03932 -0.00008 0.00008 -0.00009 -0.00001 2.03930 R21 2.07680 0.00004 0.00013 0.00002 0.00016 2.07696 R22 2.07773 0.00003 0.00009 -0.00003 0.00006 2.07779 R23 2.70124 0.00000 -0.00015 0.00007 -0.00008 2.70116 R24 2.70398 0.00009 -0.00028 0.00008 -0.00020 2.70378 A1 2.10774 0.00000 0.00016 -0.00001 0.00015 2.10788 A2 2.06896 0.00000 -0.00005 0.00004 -0.00001 2.06895 A3 2.10609 0.00001 -0.00012 -0.00004 -0.00016 2.10593 A4 2.10485 0.00002 -0.00005 0.00006 0.00001 2.10486 A5 2.06876 -0.00002 -0.00009 -0.00003 -0.00012 2.06864 A6 2.10936 0.00000 0.00016 -0.00004 0.00012 2.10949 A7 2.10476 0.00000 0.00007 -0.00006 0.00001 2.10476 A8 2.10588 -0.00001 0.00009 0.00006 0.00015 2.10603 A9 2.07022 0.00001 -0.00019 0.00003 -0.00017 2.07005 A10 1.95357 -0.00003 0.00069 0.00004 0.00073 1.95430 A11 1.89282 0.00001 -0.00057 0.00013 -0.00043 1.89239 A12 1.93314 0.00002 0.00031 -0.00016 0.00015 1.93329 A13 1.90998 0.00005 -0.00125 0.00027 -0.00098 1.90900 A14 1.91772 0.00000 0.00026 -0.00001 0.00025 1.91797 A15 1.85364 -0.00005 0.00051 -0.00029 0.00022 1.85387 A16 1.95361 0.00006 -0.00002 0.00011 0.00009 1.95370 A17 1.91714 -0.00002 -0.00063 -0.00003 -0.00066 1.91648 A18 1.91726 -0.00007 0.00099 0.00001 0.00100 1.91826 A19 1.93325 0.00002 -0.00021 -0.00010 -0.00031 1.93294 A20 1.88921 -0.00002 0.00009 -0.00003 0.00006 1.88928 A21 1.85030 0.00003 -0.00019 0.00003 -0.00017 1.85013 A22 2.10172 -0.00002 0.00063 -0.00002 0.00060 2.10233 A23 2.10748 -0.00001 -0.00020 0.00004 -0.00016 2.10732 A24 2.07094 0.00003 -0.00050 0.00000 -0.00049 2.07045 A25 2.78508 -0.00029 -0.00177 -0.00220 -0.00397 2.78111 A26 1.93622 0.00001 -0.00005 -0.00002 -0.00007 1.93615 A27 2.31342 -0.00004 -0.00006 0.00000 -0.00006 2.31335 A28 2.03355 0.00002 0.00012 0.00002 0.00013 2.03368 A29 1.92842 -0.00003 -0.00004 0.00004 0.00000 1.92842 A30 2.32503 0.00004 -0.00029 0.00013 -0.00016 2.32487 A31 2.02973 0.00000 0.00033 -0.00017 0.00015 2.02988 A32 1.92469 0.00002 -0.00058 0.00025 -0.00033 1.92436 A33 1.91502 -0.00001 0.00011 -0.00003 0.00008 1.91510 A34 1.91417 -0.00002 0.00017 -0.00019 -0.00002 1.91415 A35 1.91485 -0.00003 0.00009 -0.00009 0.00000 1.91485 A36 1.91320 0.00002 0.00017 0.00005 0.00021 1.91341 A37 1.88139 0.00003 0.00007 0.00000 0.00006 1.88146 A38 1.83786 -0.00001 0.00000 0.00001 0.00000 1.83786 A39 1.82960 -0.00001 0.00089 0.00002 0.00090 1.83050 A40 2.59312 0.00000 -0.00131 -0.00041 -0.00172 2.59140 A41 1.84081 0.00001 0.00004 -0.00001 0.00002 1.84083 D1 0.23647 -0.00003 -0.00169 0.00062 -0.00107 0.23540 D2 -2.92705 0.00001 -0.00049 0.00014 -0.00036 -2.92741 D3 -2.93526 -0.00001 -0.00212 0.00004 -0.00208 -2.93733 D4 0.18440 0.00003 -0.00092 -0.00044 -0.00136 0.18304 D5 0.03597 -0.00001 -0.00050 -0.00057 -0.00107 0.03490 D6 3.09270 0.00001 -0.00148 -0.00033 -0.00180 3.09090 D7 -3.07484 -0.00003 -0.00006 0.00002 -0.00004 -3.07488 D8 -0.01811 0.00000 -0.00104 0.00026 -0.00078 -0.01889 D9 0.03542 0.00003 0.00184 -0.00047 0.00136 0.03678 D10 3.10268 0.00007 0.00130 -0.00012 0.00118 3.10386 D11 -3.08373 -0.00001 0.00062 0.00002 0.00064 -3.08309 D12 -0.01646 0.00002 0.00008 0.00037 0.00045 -0.01601 D13 -0.52248 0.00001 -0.00009 0.00035 0.00026 -0.52223 D14 1.58634 0.00006 -0.00160 0.00080 -0.00080 1.58554 D15 -2.66920 0.00002 -0.00115 0.00045 -0.00070 -2.66990 D16 2.69194 -0.00002 0.00042 0.00000 0.00042 2.69236 D17 -1.48242 0.00003 -0.00109 0.00046 -0.00063 -1.48306 D18 0.54522 -0.00001 -0.00063 0.00010 -0.00053 0.54469 D19 0.73200 -0.00003 -0.00207 -0.00024 -0.00231 0.72968 D20 2.88719 0.00002 -0.00281 -0.00031 -0.00313 2.88406 D21 -1.36725 0.00000 -0.00284 -0.00029 -0.00313 -1.37037 D22 -1.36684 -0.00006 -0.00096 -0.00062 -0.00158 -1.36842 D23 0.78835 -0.00001 -0.00170 -0.00069 -0.00240 0.78596 D24 2.81710 -0.00003 -0.00173 -0.00067 -0.00240 2.81470 D25 2.88743 -0.00003 -0.00101 -0.00042 -0.00143 2.88600 D26 -1.24056 0.00002 -0.00175 -0.00049 -0.00224 -1.24280 D27 0.78819 0.00000 -0.00177 -0.00047 -0.00224 0.78594 D28 -1.36521 0.00000 -0.01910 -0.01606 -0.03516 -1.40037 D29 0.77037 -0.00001 -0.01938 -0.01576 -0.03514 0.73523 D30 2.83955 -0.00001 -0.01944 -0.01579 -0.03523 2.80431 D31 -0.52296 0.00002 0.00239 0.00042 0.00280 -0.52016 D32 2.70174 0.00000 0.00334 0.00018 0.00351 2.70525 D33 -2.66905 0.00000 0.00337 0.00045 0.00382 -2.66523 D34 0.55565 -0.00003 0.00432 0.00021 0.00452 0.56017 D35 1.59256 -0.00004 0.00367 0.00049 0.00416 1.59672 D36 -1.46593 -0.00006 0.00461 0.00025 0.00486 -1.46106 D37 0.24595 0.00004 0.02240 0.01523 0.03763 0.28357 D38 3.11290 0.00002 0.01994 0.01250 0.03244 -3.13784 D39 0.00002 -0.00004 0.00009 -0.00081 -0.00072 -0.00070 D40 3.13660 -0.00002 -0.00066 -0.00016 -0.00082 3.13578 D41 -3.13946 0.00000 -0.00071 -0.00047 -0.00117 -3.14064 D42 -0.00289 0.00002 -0.00146 0.00018 -0.00127 -0.00416 D43 0.00677 0.00003 -0.00059 0.00005 -0.00054 0.00623 D44 -3.13656 0.00000 0.00007 -0.00023 -0.00017 -3.13672 D45 2.98754 0.00002 -0.00117 -0.00033 -0.00150 2.98604 D46 -0.00680 0.00003 0.00045 0.00121 0.00166 -0.00515 D47 -0.14997 0.00000 -0.00055 -0.00086 -0.00142 -0.15139 D48 3.13887 0.00001 0.00106 0.00068 0.00174 3.14061 D49 -2.09445 0.00001 0.00055 0.00094 0.00149 -2.09296 D50 2.07166 0.00001 0.00114 0.00070 0.00184 2.07349 D51 -0.01076 -0.00001 0.00085 0.00070 0.00154 -0.00921 D52 -0.77108 0.00000 0.00187 0.00144 0.00331 -0.76777 D53 2.09502 -0.00002 -0.00053 -0.00129 -0.00183 2.09320 D54 1.34442 0.00002 0.00137 0.00167 0.00303 1.34745 D55 -2.07267 0.00000 -0.00104 -0.00107 -0.00211 -2.07478 D56 -2.85531 0.00001 0.00161 0.00159 0.00319 -2.85212 D57 0.01079 -0.00001 -0.00080 -0.00115 -0.00195 0.00884 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.039240 0.001800 NO RMS Displacement 0.008959 0.001200 NO Predicted change in Energy=-2.119668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359699 1.313495 -0.104515 2 6 0 -2.560356 0.715570 1.220990 3 6 0 -2.326891 -0.591583 1.423906 4 6 0 -1.807500 -1.463497 0.303300 5 6 0 -2.277247 -0.967938 -1.077729 6 6 0 -2.203768 0.538435 -1.192590 7 1 0 -2.369220 2.398011 -0.192499 8 1 0 -2.882243 1.358149 2.037278 9 1 0 -2.441566 -1.028669 2.413607 10 1 0 -0.706013 -1.457064 0.338857 11 1 0 -1.684381 -1.446876 -1.865602 12 1 0 -2.102034 0.981613 -2.181285 13 1 0 -2.112498 -2.506473 0.448920 14 1 0 -3.322012 -1.277258 -1.252546 15 6 0 2.838839 1.311789 -0.320394 16 6 0 1.644277 0.731613 -0.308045 17 6 0 3.165470 -0.853645 0.154086 18 1 0 3.358932 -1.229112 1.168765 19 1 0 3.512196 -1.581368 -0.593674 20 8 0 3.840299 0.391959 -0.036280 21 8 0 1.763703 -0.621904 -0.014633 22 1 0 3.154695 2.326507 -0.502676 23 1 0 0.642839 1.098887 -0.471760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467903 0.000000 3 C 2.442636 1.343254 0.000000 4 C 2.860580 2.481387 1.511872 0.000000 5 C 2.481709 2.863295 2.530274 1.540611 0.000000 6 C 1.344968 2.446201 2.852745 2.530306 1.512531 7 H 1.088121 2.205695 3.398857 3.933521 3.481623 8 H 2.205068 1.087587 2.118041 3.481873 3.934459 9 H 3.439966 2.116321 1.087981 2.245999 3.495728 10 H 3.256878 2.989496 2.133924 1.102079 2.171344 11 H 3.343222 3.869181 3.459077 2.172458 1.096183 12 H 2.118847 3.443300 3.939913 3.498353 2.247061 13 H 3.867758 3.343386 2.159483 1.096371 2.173681 14 H 2.992661 3.266476 2.936633 2.179240 1.103527 15 C 5.203018 5.646472 5.774961 5.447905 5.651995 16 C 4.051152 4.474053 4.529975 4.136062 4.342722 17 C 5.940612 6.032065 5.643328 5.012446 5.581541 18 H 6.386613 6.230769 5.727139 5.243661 6.073011 19 H 6.564957 6.741277 6.256615 5.396074 5.841939 20 O 6.268482 6.530991 6.413559 5.954466 6.352819 21 O 4.555907 4.691811 4.336274 3.682778 4.192755 22 H 5.620789 6.182876 6.501904 6.295801 6.378875 23 H 3.032517 3.643185 3.907753 3.629144 3.628480 6 7 8 9 10 6 C 0.000000 7 H 2.117918 0.000000 8 H 3.400633 2.513247 0.000000 9 H 3.939165 4.305712 2.456159 0.000000 10 H 2.927562 4.232044 3.942846 2.738659 0.000000 11 H 2.159669 4.248698 4.953334 4.365760 2.411835 12 H 1.088244 2.456184 4.306597 5.026882 3.774538 13 H 3.460397 4.952907 4.248611 2.480360 1.758287 14 H 2.133261 3.941968 4.238126 3.778579 3.067302 15 C 5.175585 5.321665 6.188017 6.390241 4.546112 16 C 3.953124 4.347229 5.136387 5.215371 3.276073 17 C 5.707902 6.428545 6.709194 6.047720 3.922581 18 H 6.296336 6.915257 6.811792 5.935957 4.155056 19 H 6.125725 7.112486 7.513423 6.693018 4.321846 20 O 6.155425 6.527387 7.101109 6.890716 4.922253 21 O 4.298232 5.121775 5.451217 4.872997 2.630959 22 H 5.690897 5.533079 6.620703 7.147031 5.470709 23 H 2.989461 3.292144 4.334593 4.729206 3.001564 11 12 13 14 15 11 H 0.000000 12 H 2.484280 0.000000 13 H 2.581287 4.368619 0.000000 14 H 1.756827 2.730091 2.422577 0.000000 15 C 5.518824 5.290005 6.299738 6.747455 0.000000 16 C 4.272208 4.195995 5.017126 5.439822 1.328057 17 C 5.286977 6.047209 5.538566 6.651728 2.240742 18 H 5.889806 6.777336 5.664484 7.106340 2.990696 19 H 5.351664 6.372516 5.794825 6.872626 2.983026 20 O 6.103264 6.345082 6.638684 7.454145 1.389148 21 O 3.999494 4.712703 4.334907 5.275075 2.233511 22 H 6.285909 5.679760 7.211557 7.449641 1.078260 23 H 3.720169 3.235824 4.630135 4.687828 2.211482 16 17 18 19 20 16 C 0.000000 17 C 2.245136 0.000000 18 H 2.994236 1.099079 0.000000 19 H 2.986735 1.099520 1.803819 0.000000 20 O 2.238690 1.429393 2.076467 2.076622 0.000000 21 O 1.390094 1.430777 2.076990 2.076797 2.310982 22 H 2.205206 3.247279 3.934190 3.925248 2.104769 23 H 1.079153 3.250805 3.935487 3.928337 3.303504 21 22 23 21 O 0.000000 22 H 3.296387 0.000000 23 H 2.103906 2.795966 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 -2.324419 1.424251 0.116662 2 6 0 -2.601606 0.571169 1.278625 3 6 0 -2.434692 -0.759649 1.205187 4 6 0 -1.912821 -1.401011 -0.060539 5 6 0 -2.307367 -0.601439 -1.316923 6 6 0 -2.162282 0.889365 -1.106673 7 1 0 -2.282080 2.501905 0.261151 8 1 0 -2.925064 1.042707 2.203759 9 1 0 -2.606151 -1.389293 2.075735 10 1 0 -0.814283 -1.459228 0.005814 11 1 0 -1.707150 -0.933268 -2.172053 12 1 0 -2.003507 1.525412 -1.975297 13 1 0 -2.269461 -2.434013 -0.148538 14 1 0 -3.357564 -0.812402 -1.582166 15 6 0 2.873280 1.199196 0.048236 16 6 0 1.654347 0.692089 -0.095923 17 6 0 3.084535 -1.031534 0.060038 18 1 0 3.222496 -1.622248 0.976552 19 1 0 3.426387 -1.601933 -0.815592 20 8 0 3.821127 0.189563 0.157590 21 8 0 1.701922 -0.697189 -0.093966 22 1 0 3.240881 2.211793 0.094713 23 1 0 0.677251 1.136958 -0.205213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0612015 0.4676633 0.4454809 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 569.7550979587 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000411 0.000957 0.000178 Ang= -0.12 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=164757679. 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) = -500.532259072 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0094 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 -0.000155911 -0.000036825 0.000204155 2 6 0.000075644 0.000155021 -0.000192505 3 6 0.000072953 -0.000126262 0.000022578 4 6 -0.000200875 0.000295218 -0.000271403 5 6 0.000246236 0.000114304 0.000037105 6 6 -0.000142727 -0.000083973 -0.000142594 7 1 0.000031727 0.000002912 0.000014856 8 1 -0.000027166 0.000002112 -0.000000820 9 1 -0.000042180 0.000017297 -0.000016680 10 1 0.000176286 -0.000270308 0.000279717 11 1 -0.000022061 -0.000022563 -0.000017946 12 1 0.000092246 0.000015995 0.000048443 13 1 0.000018503 -0.000051337 -0.000013286 14 1 -0.000101092 -0.000036295 0.000119972 15 6 0.000225733 0.000034088 -0.000037620 16 6 -0.000248275 -0.000026077 0.000067553 17 6 0.000104045 -0.000091272 0.000039504 18 1 -0.000005151 0.000035128 0.000032086 19 1 0.000001042 0.000030668 -0.000031081 20 8 0.000015542 0.000035728 -0.000032105 21 8 -0.000131135 0.000102032 -0.000139422 22 1 -0.000033919 -0.000028450 0.000037735 23 1 0.000050533 -0.000067143 -0.000008242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295218 RMS 0.000115067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370717 RMS 0.000056669 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.68D-06 DEPred=-2.12D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.4000D+00 2.4842D-01 Trust test= 1.74D+00 RLast= 8.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00255 0.00567 0.00919 0.01056 Eigenvalues --- 0.01247 0.01426 0.01633 0.01667 0.01994 Eigenvalues --- 0.02179 0.02338 0.02415 0.02444 0.02643 Eigenvalues --- 0.04207 0.04501 0.05591 0.05892 0.06031 Eigenvalues --- 0.07532 0.07566 0.09301 0.09585 0.11075 Eigenvalues --- 0.11647 0.12069 0.13199 0.14052 0.15948 Eigenvalues --- 0.15998 0.16010 0.16082 0.16101 0.18736 Eigenvalues --- 0.19924 0.21906 0.22040 0.22977 0.23991 Eigenvalues --- 0.28207 0.31104 0.31734 0.32378 0.32771 Eigenvalues --- 0.33062 0.33308 0.33566 0.33976 0.34570 Eigenvalues --- 0.35067 0.35108 0.35132 0.35153 0.36151 Eigenvalues --- 0.36667 0.37518 0.39433 0.42477 0.43926 Eigenvalues --- 0.53707 0.55423 0.59682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.99591078D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10643 -0.85137 -0.55967 0.28315 0.02146 Iteration 1 RMS(Cart)= 0.01491195 RMS(Int)= 0.00032253 Iteration 2 RMS(Cart)= 0.00066462 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77394 -0.00019 -0.00003 -0.00011 -0.00014 2.77380 R2 2.54162 0.00007 -0.00009 0.00007 -0.00001 2.54161 R3 2.05625 0.00000 -0.00002 0.00000 -0.00002 2.05623 R4 2.53838 0.00010 -0.00009 0.00006 -0.00003 2.53836 R5 2.05524 0.00001 -0.00001 0.00001 -0.00001 2.05523 R6 2.85702 -0.00003 -0.00006 -0.00003 -0.00009 2.85693 R7 2.05599 -0.00002 -0.00001 0.00000 0.00000 2.05598 R8 2.91133 -0.00009 0.00028 -0.00010 0.00018 2.91151 R9 2.08263 0.00016 0.00001 0.00000 0.00002 2.08264 R10 2.07184 0.00004 -0.00006 0.00005 -0.00001 2.07183 R11 2.85827 -0.00003 -0.00008 -0.00006 -0.00014 2.85813 R12 2.07149 0.00001 0.00010 0.00000 0.00010 2.07158 R13 2.08536 0.00009 -0.00002 0.00000 -0.00001 2.08535 R14 2.05648 -0.00003 0.00005 0.00000 0.00005 2.05653 R15 4.97179 0.00000 0.02417 0.00464 0.02881 5.00060 R16 2.50966 0.00018 0.00014 0.00002 0.00017 2.50983 R17 2.62511 -0.00002 0.00001 -0.00011 -0.00011 2.62500 R18 2.03762 -0.00004 -0.00004 0.00000 -0.00004 2.03757 R19 2.62690 -0.00007 -0.00010 -0.00008 -0.00017 2.62672 R20 2.03930 -0.00007 -0.00006 0.00003 -0.00003 2.03927 R21 2.07696 0.00002 0.00018 0.00009 0.00027 2.07723 R22 2.07779 0.00000 0.00006 -0.00001 0.00005 2.07784 R23 2.70116 0.00003 -0.00005 -0.00009 -0.00014 2.70102 R24 2.70378 0.00013 -0.00016 0.00000 -0.00016 2.70362 A1 2.10788 -0.00001 0.00018 0.00001 0.00018 2.10806 A2 2.06895 -0.00001 -0.00005 0.00007 0.00002 2.06897 A3 2.10593 0.00001 -0.00016 -0.00006 -0.00022 2.10571 A4 2.10486 0.00003 0.00005 0.00005 0.00010 2.10496 A5 2.06864 -0.00002 -0.00020 0.00006 -0.00013 2.06851 A6 2.10949 -0.00001 0.00016 -0.00011 0.00005 2.10954 A7 2.10476 0.00000 0.00005 0.00008 0.00012 2.10489 A8 2.10603 -0.00002 0.00017 -0.00009 0.00008 2.10611 A9 2.07005 0.00002 -0.00021 0.00001 -0.00020 2.06986 A10 1.95430 -0.00006 0.00092 0.00002 0.00093 1.95523 A11 1.89239 0.00003 -0.00044 0.00019 -0.00025 1.89214 A12 1.93329 0.00002 0.00008 0.00006 0.00014 1.93344 A13 1.90900 0.00006 -0.00105 0.00016 -0.00088 1.90811 A14 1.91797 0.00000 0.00026 -0.00020 0.00007 1.91803 A15 1.85387 -0.00006 0.00015 -0.00024 -0.00008 1.85378 A16 1.95370 0.00009 0.00021 0.00016 0.00037 1.95407 A17 1.91648 -0.00002 -0.00074 0.00003 -0.00072 1.91577 A18 1.91826 -0.00010 0.00106 -0.00038 0.00068 1.91895 A19 1.93294 0.00000 -0.00034 0.00016 -0.00018 1.93277 A20 1.88928 -0.00001 -0.00001 0.00002 0.00001 1.88929 A21 1.85013 0.00004 -0.00017 0.00000 -0.00018 1.84996 A22 2.10233 -0.00004 0.00075 -0.00003 0.00072 2.10304 A23 2.10732 -0.00001 -0.00019 -0.00005 -0.00024 2.10708 A24 2.07045 0.00006 -0.00059 0.00008 -0.00051 2.06994 A25 2.78111 -0.00037 -0.00465 -0.00361 -0.00827 2.77284 A26 1.93615 0.00002 -0.00006 0.00000 -0.00006 1.93610 A27 2.31335 -0.00003 -0.00002 -0.00028 -0.00030 2.31306 A28 2.03368 0.00001 0.00008 0.00028 0.00035 2.03403 A29 1.92842 -0.00003 -0.00001 -0.00003 -0.00003 1.92839 A30 2.32487 0.00006 -0.00007 -0.00017 -0.00024 2.32463 A31 2.02988 -0.00003 0.00007 0.00020 0.00027 2.03015 A32 1.92436 0.00003 -0.00028 -0.00010 -0.00038 1.92399 A33 1.91510 -0.00002 0.00003 0.00001 0.00005 1.91515 A34 1.91415 0.00000 0.00005 0.00009 0.00013 1.91429 A35 1.91485 -0.00002 -0.00003 0.00005 0.00001 1.91486 A36 1.91341 -0.00001 0.00016 -0.00003 0.00013 1.91354 A37 1.88146 0.00001 0.00008 -0.00002 0.00006 1.88151 A38 1.83786 -0.00001 -0.00002 0.00005 0.00002 1.83789 A39 1.83050 -0.00005 0.00106 -0.00055 0.00049 1.83099 A40 2.59140 0.00004 -0.00201 0.00000 -0.00202 2.58938 A41 1.84083 0.00001 0.00003 0.00002 0.00004 1.84088 D1 0.23540 -0.00002 -0.00131 -0.00055 -0.00186 0.23354 D2 -2.92741 0.00002 -0.00036 -0.00038 -0.00074 -2.92815 D3 -2.93733 -0.00001 -0.00232 -0.00005 -0.00237 -2.93970 D4 0.18304 0.00003 -0.00137 0.00012 -0.00125 0.18179 D5 0.03490 -0.00002 -0.00138 0.00053 -0.00085 0.03406 D6 3.09090 0.00001 -0.00184 0.00053 -0.00131 3.08959 D7 -3.07488 -0.00003 -0.00035 0.00001 -0.00034 -3.07522 D8 -0.01889 0.00000 -0.00081 0.00001 -0.00080 -0.01969 D9 0.03678 0.00003 0.00156 0.00006 0.00162 0.03840 D10 3.10386 0.00006 0.00170 0.00003 0.00173 3.10559 D11 -3.08309 -0.00001 0.00059 -0.00012 0.00047 -3.08262 D12 -0.01601 0.00002 0.00073 -0.00014 0.00059 -0.01543 D13 -0.52223 0.00001 0.00059 0.00039 0.00099 -0.52124 D14 1.58554 0.00007 -0.00044 0.00073 0.00030 1.58584 D15 -2.66990 0.00002 -0.00046 0.00059 0.00013 -2.66977 D16 2.69236 -0.00002 0.00044 0.00042 0.00086 2.69323 D17 -1.48306 0.00004 -0.00059 0.00077 0.00018 -1.48288 D18 0.54469 0.00000 -0.00062 0.00062 0.00001 0.54470 D19 0.72968 -0.00001 -0.00314 -0.00035 -0.00350 0.72619 D20 2.88406 0.00003 -0.00397 -0.00001 -0.00398 2.88008 D21 -1.37037 0.00001 -0.00399 -0.00023 -0.00422 -1.37459 D22 -1.36842 -0.00005 -0.00247 -0.00071 -0.00318 -1.37161 D23 0.78596 -0.00001 -0.00330 -0.00037 -0.00367 0.78229 D24 2.81470 -0.00003 -0.00332 -0.00059 -0.00390 2.81080 D25 2.88600 -0.00002 -0.00220 -0.00041 -0.00261 2.88339 D26 -1.24280 0.00003 -0.00303 -0.00007 -0.00309 -1.24590 D27 0.78594 0.00000 -0.00305 -0.00028 -0.00333 0.78262 D28 -1.40037 0.00000 -0.04106 -0.01872 -0.05978 -1.46015 D29 0.73523 -0.00001 -0.04086 -0.01848 -0.05934 0.67589 D30 2.80431 -0.00001 -0.04101 -0.01876 -0.05977 2.74454 D31 -0.52016 0.00001 0.00365 -0.00011 0.00354 -0.51662 D32 2.70525 -0.00002 0.00409 -0.00010 0.00398 2.70923 D33 -2.66523 -0.00002 0.00470 -0.00037 0.00433 -2.66090 D34 0.56017 -0.00005 0.00514 -0.00037 0.00478 0.56495 D35 1.59672 -0.00007 0.00510 -0.00047 0.00463 1.60135 D36 -1.46106 -0.00010 0.00554 -0.00047 0.00508 -1.45599 D37 0.28357 0.00003 0.04525 0.02045 0.06570 0.34927 D38 -3.13784 0.00002 0.03929 0.01682 0.05610 -3.08174 D39 -0.00070 0.00000 -0.00031 0.00039 0.00007 -0.00063 D40 3.13578 0.00001 -0.00081 0.00073 -0.00009 3.13569 D41 -3.14064 0.00001 -0.00112 0.00002 -0.00110 3.14145 D42 -0.00416 0.00002 -0.00162 0.00037 -0.00126 -0.00542 D43 0.00623 0.00000 -0.00110 -0.00139 -0.00249 0.00375 D44 -3.13672 -0.00002 -0.00043 -0.00109 -0.00152 -3.13824 D45 2.98604 0.00001 -0.00206 -0.00112 -0.00320 2.98285 D46 -0.00515 0.00001 0.00158 0.00079 0.00237 -0.00277 D47 -0.15139 0.00000 -0.00165 -0.00140 -0.00307 -0.15445 D48 3.14061 0.00000 0.00198 0.00051 0.00250 -3.14008 D49 -2.09296 0.00002 0.00191 0.00174 0.00365 -2.08931 D50 2.07349 0.00000 0.00226 0.00181 0.00407 2.07757 D51 -0.00921 0.00001 0.00203 0.00184 0.00387 -0.00534 D52 -0.76777 -0.00001 0.00381 0.00211 0.00592 -0.76185 D53 2.09320 -0.00003 -0.00210 -0.00157 -0.00367 2.08953 D54 1.34745 0.00003 0.00359 0.00203 0.00562 1.35307 D55 -2.07478 0.00001 -0.00231 -0.00165 -0.00397 -2.07874 D56 -2.85212 0.00001 0.00369 0.00206 0.00575 -2.84637 D57 0.00884 -0.00001 -0.00221 -0.00163 -0.00384 0.00500 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.063764 0.001800 NO RMS Displacement 0.015201 0.001200 NO Predicted change in Energy=-3.191844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366962 1.313671 -0.100290 2 6 0 -2.581577 0.714798 1.222515 3 6 0 -2.348633 -0.592114 1.427482 4 6 0 -1.813607 -1.462517 0.313139 5 6 0 -2.264590 -0.967094 -1.074283 6 6 0 -2.195673 0.539598 -1.186749 7 1 0 -2.379219 2.398153 -0.188226 8 1 0 -2.914462 1.356411 2.035138 9 1 0 -2.475308 -1.030189 2.415277 10 1 0 -0.712686 -1.454470 0.363196 11 1 0 -1.657271 -1.442693 -1.853191 12 1 0 -2.084755 0.983745 -2.174049 13 1 0 -2.118843 -2.506066 0.454036 14 1 0 -3.305075 -1.280692 -1.266122 15 6 0 2.847287 1.311028 -0.328016 16 6 0 1.651257 0.733915 -0.307482 17 6 0 3.171645 -0.855740 0.141507 18 1 0 3.370766 -1.230899 1.155357 19 1 0 3.511823 -1.585218 -0.607586 20 8 0 3.848490 0.387821 -0.054424 21 8 0 1.769513 -0.620559 -0.018485 22 1 0 3.164097 2.325268 -0.511170 23 1 0 0.649605 1.104485 -0.462087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467829 0.000000 3 C 2.442630 1.343240 0.000000 4 C 2.860829 2.481419 1.511824 0.000000 5 C 2.482142 2.864354 2.531107 1.540704 0.000000 6 C 1.344962 2.446257 2.852784 2.530633 1.512455 7 H 1.088110 2.205634 3.398991 3.933961 3.481827 8 H 2.204912 1.087582 2.118056 3.481884 3.935671 9 H 3.439985 2.116354 1.087978 2.245827 3.496486 10 H 3.257922 2.989466 2.133702 1.102087 2.170780 11 H 3.342733 3.868990 3.458942 2.172054 1.096234 12 H 2.118718 3.443227 3.940049 3.499117 2.246686 13 H 3.867716 3.343448 2.159539 1.096365 2.173807 14 H 2.994986 3.270894 2.940140 2.179817 1.103520 15 C 5.219221 5.677341 5.805283 5.461462 5.646064 16 C 4.065112 4.500905 4.557145 4.149068 4.337658 17 C 5.953233 6.060918 5.674213 5.024975 5.571642 18 H 6.401017 6.262638 5.761391 5.257443 6.066146 19 H 6.574269 6.765269 6.282730 5.405829 5.828106 20 O 6.284199 6.563783 6.446755 5.968098 6.343946 21 O 4.567096 4.717546 4.364716 3.695621 4.184349 22 H 5.637799 6.213859 6.531438 6.309068 6.373962 23 H 3.045379 3.664734 3.929166 3.641137 3.627499 6 7 8 9 10 6 C 0.000000 7 H 2.117773 0.000000 8 H 3.400647 2.512978 0.000000 9 H 3.939165 4.305925 2.456262 0.000000 10 H 2.928803 4.233686 3.942621 2.738227 0.000000 11 H 2.159514 4.247989 4.953243 4.365680 2.409305 12 H 1.088269 2.455758 4.306338 5.026965 3.776913 13 H 3.460368 4.952944 4.248720 2.480271 1.758232 14 H 2.133198 3.943725 4.243255 3.782058 3.066815 15 C 5.173391 5.340201 6.227706 6.429384 4.560610 16 C 3.950916 4.362184 5.169252 5.249193 3.290451 17 C 5.702572 6.442720 6.746863 6.090037 3.936452 18 H 6.293279 6.930914 6.853633 5.983667 4.165584 19 H 6.117661 7.123726 7.545483 6.729896 4.336587 20 O 6.151187 6.545510 7.144366 6.935460 4.936879 21 O 4.293425 5.133557 5.483192 4.910142 2.646205 22 H 5.689653 5.553194 6.661176 7.185129 5.484559 23 H 2.989956 3.304898 4.359148 4.754065 3.014163 11 12 13 14 15 11 H 0.000000 12 H 2.484611 0.000000 13 H 2.582074 4.368841 0.000000 14 H 1.756745 2.727854 2.422319 0.000000 15 C 5.495470 5.276361 6.312231 6.741559 0.000000 16 C 4.251259 4.183811 5.029020 5.435335 1.328145 17 C 5.257544 6.031189 5.550722 6.641529 2.240657 18 H 5.863222 6.764045 5.679235 7.101612 2.989284 19 H 5.318964 6.354137 5.803396 6.855399 2.984628 20 O 6.074517 6.328612 6.651479 7.444840 1.389090 21 O 3.973021 4.698471 4.347151 5.267240 2.233481 22 H 6.264515 5.667036 7.223771 7.444669 1.078238 23 H 3.707420 3.228330 4.641084 4.687753 2.211435 16 17 18 19 20 16 C 0.000000 17 C 2.245033 0.000000 18 H 2.992842 1.099220 0.000000 19 H 2.988335 1.099545 1.803720 0.000000 20 O 2.238672 1.429319 2.076546 2.076587 0.000000 21 O 1.390002 1.430693 2.077121 2.076837 2.310902 22 H 2.205125 3.247284 3.932728 3.927099 2.104926 23 H 1.079135 3.250768 3.933810 3.930389 3.303432 21 22 23 21 O 0.000000 22 H 3.296286 0.000000 23 H 2.103985 2.795603 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 -2.332317 1.424479 0.111438 2 6 0 -2.628903 0.571772 1.268784 3 6 0 -2.462646 -0.759261 1.198052 4 6 0 -1.919801 -1.401354 -0.058390 5 6 0 -2.289392 -0.601340 -1.322175 6 6 0 -2.149465 0.889450 -1.108903 7 1 0 -2.293052 2.502209 0.256144 8 1 0 -2.967295 1.043747 2.188331 9 1 0 -2.650194 -1.388851 2.065311 10 1 0 -0.822701 -1.461358 0.027445 11 1 0 -1.671193 -0.932675 -2.164656 12 1 0 -1.977399 1.525682 -1.974889 13 1 0 -2.276405 -2.433793 -0.152824 14 1 0 -3.333630 -0.812778 -1.609606 15 6 0 2.881715 1.198658 0.055396 16 6 0 1.661625 0.693261 -0.085748 17 6 0 3.090135 -1.032272 0.062809 18 1 0 3.229445 -1.622908 0.979339 19 1 0 3.429245 -1.603804 -0.813179 20 8 0 3.828795 0.187676 0.157992 21 8 0 1.707755 -0.695973 -0.088221 22 1 0 3.250368 2.210812 0.102692 23 1 0 0.684712 1.139730 -0.189863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0642329 0.4655297 0.4433864 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 569.3615768561 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 0.001664 0.000133 Ang= 0.19 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=164757679. 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) = -500.532263822 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 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 -0.000109086 -0.000040439 0.000170338 2 6 0.000036097 0.000118896 -0.000182360 3 6 0.000041048 -0.000114116 0.000021028 4 6 -0.000135151 0.000308493 -0.000292478 5 6 0.000229285 0.000092761 0.000051807 6 6 -0.000128266 -0.000051878 -0.000184334 7 1 0.000025846 0.000005063 0.000020934 8 1 -0.000039163 -0.000006702 0.000005382 9 1 -0.000020601 0.000028032 -0.000006391 10 1 0.000208101 -0.000279198 0.000278140 11 1 -0.000057753 0.000002764 -0.000019403 12 1 0.000118281 0.000017512 0.000058550 13 1 0.000026423 -0.000049079 -0.000006962 14 1 -0.000109093 -0.000038638 0.000148769 15 6 0.000088443 0.000006607 -0.000055579 16 6 -0.000137391 0.000063452 0.000104805 17 6 0.000162696 -0.000206576 0.000062224 18 1 -0.000028878 0.000071104 0.000011989 19 1 -0.000028772 0.000072932 -0.000013727 20 8 0.000053622 0.000076468 -0.000059815 21 8 -0.000224005 0.000036143 -0.000131823 22 1 0.000001535 -0.000018854 0.000054608 23 1 0.000026782 -0.000094748 -0.000035700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308493 RMS 0.000114890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461139 RMS 0.000062053 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -4.75D-06 DEPred=-3.19D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.4000D+00 4.1916D-01 Trust test= 1.49D+00 RLast= 1.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00254 0.00562 0.00916 0.01055 Eigenvalues --- 0.01332 0.01424 0.01658 0.01718 0.01996 Eigenvalues --- 0.02169 0.02341 0.02404 0.02465 0.02665 Eigenvalues --- 0.04179 0.04271 0.05454 0.05890 0.05967 Eigenvalues --- 0.07522 0.07792 0.09315 0.09436 0.11047 Eigenvalues --- 0.11665 0.12033 0.12919 0.14372 0.15947 Eigenvalues --- 0.15996 0.16013 0.16049 0.16120 0.18696 Eigenvalues --- 0.19874 0.21891 0.22012 0.23195 0.24013 Eigenvalues --- 0.28024 0.31112 0.31750 0.32378 0.32762 Eigenvalues --- 0.32942 0.33111 0.33970 0.34568 0.34669 Eigenvalues --- 0.35068 0.35113 0.35136 0.35171 0.36094 Eigenvalues --- 0.36778 0.37593 0.37902 0.42313 0.43764 Eigenvalues --- 0.53698 0.55370 0.56945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06342475D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.01100 -5.45101 1.18612 2.18843 -0.93454 Iteration 1 RMS(Cart)= 0.02315059 RMS(Int)= 0.00094252 Iteration 2 RMS(Cart)= 0.00179830 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77380 -0.00016 -0.00052 0.00007 -0.00045 2.77335 R2 2.54161 0.00006 0.00020 -0.00014 0.00006 2.54167 R3 2.05623 0.00000 -0.00001 -0.00001 -0.00002 2.05621 R4 2.53836 0.00007 0.00021 -0.00010 0.00011 2.53846 R5 2.05523 0.00001 0.00002 -0.00001 0.00001 2.05525 R6 2.85693 -0.00002 -0.00013 -0.00006 -0.00019 2.85675 R7 2.05598 -0.00001 -0.00002 0.00000 -0.00001 2.05597 R8 2.91151 -0.00008 -0.00031 0.00038 0.00008 2.91159 R9 2.08264 0.00013 0.00017 0.00014 0.00030 2.08295 R10 2.07183 0.00004 0.00018 -0.00005 0.00012 2.07195 R11 2.85813 -0.00001 -0.00027 0.00000 -0.00027 2.85786 R12 2.07158 -0.00002 0.00004 -0.00002 0.00002 2.07160 R13 2.08535 0.00009 0.00010 0.00006 0.00015 2.08550 R14 2.05653 -0.00003 -0.00002 -0.00002 -0.00004 2.05649 R15 5.00060 -0.00007 0.02357 0.00277 0.02635 5.02695 R16 2.50983 0.00010 0.00021 0.00010 0.00031 2.51014 R17 2.62500 0.00000 -0.00035 0.00013 -0.00023 2.62477 R18 2.03757 -0.00003 -0.00005 -0.00002 -0.00007 2.03750 R19 2.62672 -0.00004 -0.00030 0.00014 -0.00016 2.62656 R20 2.03927 -0.00005 -0.00002 -0.00008 -0.00010 2.03917 R21 2.07723 -0.00002 0.00034 0.00003 0.00037 2.07760 R22 2.07784 -0.00005 -0.00003 -0.00015 -0.00018 2.07766 R23 2.70102 0.00007 -0.00024 0.00015 -0.00009 2.70093 R24 2.70362 0.00014 0.00008 0.00011 0.00019 2.70381 A1 2.10806 -0.00001 0.00008 0.00000 0.00008 2.10814 A2 2.06897 -0.00001 0.00018 -0.00013 0.00005 2.06902 A3 2.10571 0.00002 -0.00021 0.00010 -0.00011 2.10560 A4 2.10496 0.00004 0.00025 -0.00001 0.00024 2.10520 A5 2.06851 -0.00001 0.00004 -0.00004 0.00000 2.06851 A6 2.10954 -0.00003 -0.00027 0.00003 -0.00024 2.10929 A7 2.10489 0.00000 0.00031 0.00002 0.00033 2.10522 A8 2.10611 -0.00003 -0.00023 0.00003 -0.00020 2.10590 A9 2.06986 0.00003 -0.00003 -0.00004 -0.00007 2.06978 A10 1.95523 -0.00007 0.00042 0.00001 0.00043 1.95566 A11 1.89214 0.00004 0.00063 -0.00004 0.00059 1.89273 A12 1.93344 0.00002 0.00015 -0.00045 -0.00030 1.93314 A13 1.90811 0.00007 0.00029 0.00047 0.00076 1.90887 A14 1.91803 0.00001 -0.00059 0.00003 -0.00056 1.91747 A15 1.85378 -0.00006 -0.00094 -0.00001 -0.00095 1.85283 A16 1.95407 0.00010 0.00075 0.00004 0.00080 1.95487 A17 1.91577 -0.00001 -0.00010 0.00007 -0.00003 1.91574 A18 1.91895 -0.00012 -0.00122 0.00039 -0.00082 1.91812 A19 1.93277 -0.00003 0.00052 -0.00024 0.00027 1.93304 A20 1.88929 0.00001 0.00000 -0.00037 -0.00038 1.88891 A21 1.84996 0.00004 -0.00002 0.00012 0.00010 1.85005 A22 2.10304 -0.00007 0.00017 0.00003 0.00020 2.10324 A23 2.10708 0.00000 -0.00023 0.00008 -0.00015 2.10692 A24 2.06994 0.00007 0.00010 -0.00006 0.00003 2.06997 A25 2.77284 -0.00046 -0.01327 -0.00402 -0.01729 2.75555 A26 1.93610 0.00003 -0.00001 0.00007 0.00005 1.93615 A27 2.31306 0.00000 -0.00084 0.00033 -0.00051 2.31255 A28 2.03403 -0.00003 0.00085 -0.00040 0.00045 2.03448 A29 1.92839 0.00000 -0.00008 0.00007 -0.00001 1.92838 A30 2.32463 0.00007 -0.00040 0.00020 -0.00019 2.32444 A31 2.03015 -0.00007 0.00048 -0.00027 0.00021 2.03036 A32 1.92399 0.00006 -0.00019 0.00015 -0.00004 1.92395 A33 1.91515 -0.00001 0.00005 -0.00009 -0.00004 1.91512 A34 1.91429 -0.00001 0.00008 -0.00015 -0.00007 1.91422 A35 1.91486 -0.00001 0.00000 -0.00006 -0.00005 1.91482 A36 1.91354 -0.00002 0.00012 -0.00006 0.00006 1.91361 A37 1.88151 -0.00001 -0.00006 0.00020 0.00013 1.88165 A38 1.83789 -0.00001 0.00012 -0.00016 -0.00005 1.83783 A39 1.83099 -0.00008 -0.00151 -0.00072 -0.00225 1.82874 A40 2.58938 0.00007 -0.00080 0.00006 -0.00078 2.58860 A41 1.84088 0.00000 0.00006 -0.00016 -0.00012 1.84075 D1 0.23354 0.00001 -0.00245 0.00142 -0.00103 0.23251 D2 -2.92815 0.00003 -0.00123 0.00036 -0.00087 -2.92902 D3 -2.93970 0.00000 -0.00070 0.00045 -0.00025 -2.93995 D4 0.18179 0.00003 0.00052 -0.00060 -0.00009 0.18170 D5 0.03406 -0.00003 0.00130 -0.00126 0.00004 0.03410 D6 3.08959 0.00000 0.00176 -0.00064 0.00112 3.09070 D7 -3.07522 -0.00003 -0.00049 -0.00028 -0.00076 -3.07598 D8 -0.01969 0.00000 -0.00003 0.00034 0.00031 -0.01938 D9 0.03840 0.00001 0.00065 -0.00093 -0.00027 0.03812 D10 3.10559 0.00004 0.00136 -0.00084 0.00051 3.10610 D11 -3.08262 -0.00002 -0.00060 0.00016 -0.00044 -3.08306 D12 -0.01543 0.00001 0.00011 0.00024 0.00035 -0.01508 D13 -0.52124 0.00000 0.00193 0.00045 0.00237 -0.51887 D14 1.58584 0.00006 0.00297 0.00101 0.00398 1.58982 D15 -2.66977 0.00002 0.00228 0.00073 0.00301 -2.66676 D16 2.69323 -0.00002 0.00125 0.00036 0.00161 2.69484 D17 -1.48288 0.00004 0.00229 0.00093 0.00322 -1.47966 D18 0.54470 0.00000 0.00160 0.00065 0.00225 0.54694 D19 0.72619 0.00001 -0.00275 -0.00029 -0.00304 0.72314 D20 2.88008 0.00004 -0.00164 -0.00052 -0.00216 2.87792 D21 -1.37459 0.00002 -0.00243 -0.00011 -0.00254 -1.37713 D22 -1.37161 -0.00003 -0.00400 -0.00057 -0.00457 -1.37618 D23 0.78229 0.00000 -0.00288 -0.00080 -0.00368 0.77860 D24 2.81080 -0.00003 -0.00367 -0.00039 -0.00406 2.80674 D25 2.88339 0.00000 -0.00269 -0.00084 -0.00353 2.87986 D26 -1.24590 0.00002 -0.00158 -0.00107 -0.00265 -1.24855 D27 0.78262 0.00000 -0.00237 -0.00066 -0.00303 0.77959 D28 -1.46015 0.00000 -0.07457 -0.01788 -0.09244 -1.55259 D29 0.67589 -0.00002 -0.07348 -0.01760 -0.09108 0.58481 D30 2.74454 -0.00001 -0.07455 -0.01732 -0.09188 2.65266 D31 -0.51662 -0.00001 0.00119 0.00076 0.00195 -0.51467 D32 2.70923 -0.00003 0.00076 0.00015 0.00091 2.71014 D33 -2.66090 -0.00005 0.00041 0.00082 0.00122 -2.65968 D34 0.56495 -0.00007 -0.00002 0.00020 0.00018 0.56513 D35 1.60135 -0.00009 0.00015 0.00102 0.00117 1.60252 D36 -1.45599 -0.00011 -0.00028 0.00041 0.00013 -1.45585 D37 0.34927 0.00002 0.08363 0.02020 0.10382 0.45309 D38 -3.08174 0.00000 0.06920 0.01474 0.08395 -2.99779 D39 -0.00063 0.00000 -0.00039 -0.00012 -0.00049 -0.00112 D40 3.13569 0.00003 0.00140 0.00074 0.00215 3.13784 D41 3.14145 0.00002 -0.00080 -0.00055 -0.00134 3.14010 D42 -0.00542 0.00004 0.00098 0.00031 0.00130 -0.00412 D43 0.00375 -0.00001 -0.00365 -0.00171 -0.00536 -0.00162 D44 -3.13824 -0.00002 -0.00331 -0.00135 -0.00466 3.14028 D45 2.98285 0.00001 -0.00361 -0.00097 -0.00455 2.97830 D46 -0.00277 0.00001 0.00425 0.00189 0.00613 0.00336 D47 -0.15445 -0.00001 -0.00506 -0.00167 -0.00670 -0.16115 D48 -3.14008 -0.00001 0.00281 0.00118 0.00398 -3.13610 D49 -2.08931 0.00004 0.00607 0.00292 0.00900 -2.08031 D50 2.07757 -0.00002 0.00627 0.00283 0.00910 2.08667 D51 -0.00534 0.00002 0.00616 0.00282 0.00898 0.00364 D52 -0.76185 -0.00001 0.00826 0.00256 0.01083 -0.75102 D53 2.08953 -0.00004 -0.00632 -0.00295 -0.00927 2.08025 D54 1.35307 0.00004 0.00816 0.00261 0.01078 1.36385 D55 -2.07874 0.00001 -0.00642 -0.00290 -0.00933 -2.08807 D56 -2.84637 0.00001 0.00819 0.00263 0.01084 -2.83554 D57 0.00500 -0.00001 -0.00639 -0.00289 -0.00927 -0.00427 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.097752 0.001800 NO RMS Displacement 0.023802 0.001200 NO Predicted change in Energy=-2.474419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375372 1.315108 -0.094765 2 6 0 -2.613733 0.714351 1.222848 3 6 0 -2.378774 -0.591600 1.431974 4 6 0 -1.817548 -1.459315 0.328613 5 6 0 -2.239814 -0.964295 -1.068005 6 6 0 -2.177269 0.542722 -1.177903 7 1 0 -2.391289 2.399560 -0.182348 8 1 0 -2.966190 1.353742 2.028952 9 1 0 -2.523857 -1.030658 2.416788 10 1 0 -0.717837 -1.449906 0.402761 11 1 0 -1.612914 -1.435993 -1.833674 12 1 0 -2.047566 0.988335 -2.162227 13 1 0 -2.123449 -2.503738 0.461896 14 1 0 -3.274202 -1.283423 -1.282786 15 6 0 2.851411 1.308413 -0.339103 16 6 0 1.654367 0.733756 -0.303535 17 6 0 3.177473 -0.860158 0.119950 18 1 0 3.387177 -1.233439 1.132572 19 1 0 3.507932 -1.591956 -0.631088 20 8 0 3.854543 0.381550 -0.086352 21 8 0 1.773983 -0.622686 -0.024928 22 1 0 3.167207 2.322991 -0.521918 23 1 0 0.651544 1.107280 -0.442240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467592 0.000000 3 C 2.442637 1.343297 0.000000 4 C 2.861439 2.481610 1.511725 0.000000 5 C 2.482186 2.864555 2.531424 1.540745 0.000000 6 C 1.344995 2.446132 2.852850 2.531233 1.512313 7 H 1.088100 2.205444 3.399004 3.934613 3.481789 8 H 2.204707 1.087590 2.117969 3.481928 3.935996 9 H 3.439849 2.116277 1.087971 2.245684 3.496980 10 H 3.261940 2.991818 2.134170 1.102248 2.171493 11 H 3.342709 3.868843 3.458902 2.172073 1.096244 12 H 2.118641 3.443014 3.940073 3.499740 2.246563 13 H 3.867418 3.342982 2.159287 1.096431 2.173481 14 H 2.995271 3.271930 2.941146 2.179308 1.103599 15 C 5.232495 5.714928 5.839657 5.468578 5.622906 16 C 4.076807 4.532868 4.586369 4.154920 4.316531 17 C 5.967577 6.101929 5.715367 5.035153 5.546989 18 H 6.419378 6.309750 5.809284 5.271293 6.047975 19 H 6.584218 6.799331 6.317455 5.412888 5.798399 20 O 6.299480 6.607825 6.488958 5.977759 6.317921 21 O 4.580073 4.753594 4.401013 3.704596 4.161162 22 H 5.649644 6.249096 6.562807 6.314826 6.351404 23 H 3.053875 3.686318 3.947366 3.643904 3.611503 6 7 8 9 10 6 C 0.000000 7 H 2.117731 0.000000 8 H 3.400599 2.512787 0.000000 9 H 3.939220 4.305750 2.455899 0.000000 10 H 2.932406 4.238064 3.944621 2.737478 0.000000 11 H 2.159594 4.247849 4.953167 4.365838 2.408941 12 H 1.088250 2.455530 4.306203 5.026984 3.780524 13 H 3.460167 4.952689 4.248062 2.480302 1.757784 14 H 2.132855 3.943966 4.244658 3.783353 3.066559 15 C 5.155336 5.357338 6.281260 6.477631 4.571457 16 C 3.934774 4.376862 5.212910 5.288750 3.300695 17 C 5.685575 6.459741 6.803694 6.148960 3.949840 18 H 6.281409 6.951141 6.918257 6.052326 4.175000 19 H 6.097324 7.136832 7.593893 6.781378 4.352717 20 O 6.131901 6.564449 7.207085 6.996001 4.949760 21 O 4.277840 5.148616 5.531178 4.959823 2.660146 22 H 5.671252 5.569385 6.713043 7.229881 5.493938 23 H 2.976929 3.316076 4.388113 4.777865 3.021329 11 12 13 14 15 11 H 0.000000 12 H 2.484801 0.000000 13 H 2.582705 4.368793 0.000000 14 H 1.756881 2.727441 2.420189 0.000000 15 C 5.449376 5.237003 6.318491 6.717982 0.000000 16 C 4.210019 4.150163 5.033801 5.414677 1.328311 17 C 5.205386 5.993855 5.560402 6.615961 2.240479 18 H 5.817263 6.732637 5.694775 7.085931 2.985613 19 H 5.262470 6.313940 5.808478 6.820354 2.988046 20 O 6.020771 6.285884 6.660470 7.417721 1.388968 21 O 3.924806 4.665584 4.354920 5.244325 2.233540 22 H 6.220950 5.627236 7.228849 7.421380 1.078200 23 H 3.678599 3.202764 4.643005 4.672628 2.211449 16 17 18 19 20 16 C 0.000000 17 C 2.244940 0.000000 18 H 2.989128 1.099417 0.000000 19 H 2.991978 1.099450 1.803777 0.000000 20 O 2.238748 1.429273 2.076631 2.076441 0.000000 21 O 1.389915 1.430793 2.077311 2.076895 2.311059 22 H 2.205004 3.247235 3.928602 3.931262 2.105075 23 H 1.079080 3.250721 3.929718 3.934525 3.303414 21 22 23 21 O 0.000000 22 H 3.296223 0.000000 23 H 2.103996 2.795150 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 -2.341935 1.424574 0.100952 2 6 0 -2.670482 0.573057 1.250214 3 6 0 -2.501516 -0.758023 1.185979 4 6 0 -1.923398 -1.401869 -0.053598 5 6 0 -2.254622 -0.602751 -1.328587 6 6 0 -2.123148 0.888326 -1.112960 7 1 0 -2.307700 2.502498 0.245411 8 1 0 -3.035172 1.045782 2.159270 9 1 0 -2.713656 -1.386454 2.048389 10 1 0 -0.829301 -1.465209 0.064255 11 1 0 -1.610997 -0.934488 -2.151660 12 1 0 -1.926104 1.523849 -1.974106 13 1 0 -2.279344 -2.433681 -0.157645 14 1 0 -3.289634 -0.815538 -1.647022 15 6 0 2.885587 1.198964 0.067532 16 6 0 1.665064 0.692438 -0.067242 17 6 0 3.096659 -1.031550 0.067482 18 1 0 3.239951 -1.619985 0.985049 19 1 0 3.432766 -1.604940 -0.808330 20 8 0 3.834934 0.189017 0.156857 21 8 0 1.713355 -0.696589 -0.078936 22 1 0 3.252604 2.211556 0.117264 23 1 0 0.687013 1.138181 -0.162869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708911 0.4638943 0.4415854 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 569.1211609917 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000441 0.002729 -0.000088 Ang= 0.32 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=164757679. 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) = -500.532274308 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0094 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 -0.000028217 -0.000021699 0.000026897 2 6 0.000006373 0.000015150 -0.000059900 3 6 -0.000012190 -0.000027239 0.000019740 4 6 -0.000011459 0.000188841 -0.000241283 5 6 0.000103874 -0.000001143 0.000050469 6 6 -0.000034340 0.000029898 -0.000114062 7 1 0.000008394 0.000006727 0.000024016 8 1 -0.000038542 -0.000005376 0.000001843 9 1 -0.000001860 0.000017306 0.000002095 10 1 0.000137260 -0.000186188 0.000195439 11 1 -0.000065070 0.000032504 -0.000003766 12 1 0.000085063 0.000007477 0.000035710 13 1 0.000025984 -0.000023640 0.000002091 14 1 -0.000061104 -0.000033751 0.000111820 15 6 -0.000177862 -0.000006007 -0.000005467 16 6 0.000093580 0.000170044 0.000067868 17 6 0.000149152 -0.000286214 0.000095754 18 1 -0.000036286 0.000083730 -0.000004169 19 1 -0.000054292 0.000094371 0.000021649 20 8 0.000080929 0.000065497 -0.000108222 21 8 -0.000203771 -0.000029755 -0.000129631 22 1 0.000053248 -0.000003147 0.000050541 23 1 -0.000018864 -0.000087388 -0.000039434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286214 RMS 0.000090166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402799 RMS 0.000051717 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.05D-05 DEPred=-2.47D-06 R= 4.24D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4000D+00 6.3856D-01 Trust test= 4.24D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00254 0.00558 0.00912 0.01062 Eigenvalues --- 0.01190 0.01425 0.01552 0.01659 0.01999 Eigenvalues --- 0.02174 0.02334 0.02391 0.02503 0.02625 Eigenvalues --- 0.04004 0.04383 0.05387 0.05892 0.05925 Eigenvalues --- 0.07502 0.07852 0.09378 0.09398 0.11044 Eigenvalues --- 0.11565 0.11935 0.12427 0.14485 0.15941 Eigenvalues --- 0.15965 0.16014 0.16029 0.16131 0.17354 Eigenvalues --- 0.18736 0.20929 0.21997 0.22057 0.24073 Eigenvalues --- 0.27932 0.31099 0.31768 0.32365 0.32649 Eigenvalues --- 0.32812 0.33110 0.33975 0.34534 0.34676 Eigenvalues --- 0.35069 0.35104 0.35132 0.35154 0.35816 Eigenvalues --- 0.36266 0.36968 0.37841 0.42264 0.44030 Eigenvalues --- 0.53706 0.55304 0.58490 Eigenvalue 1 is 8.63D-05 Eigenvector: D37 D28 D30 D29 D38 1 0.48326 -0.43578 -0.43463 -0.43226 0.38886 R15 A25 D54 D56 D52 1 0.13283 -0.07583 0.04947 0.04937 0.04924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.06967779D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.35607 -3.54588 0.84304 1.04589 -0.69912 Iteration 1 RMS(Cart)= 0.04572550 RMS(Int)= 0.00336237 Iteration 2 RMS(Cart)= 0.00679173 RMS(Int)= 0.00004167 Iteration 3 RMS(Cart)= 0.00008529 RMS(Int)= 0.00003784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77335 -0.00004 -0.00068 0.00028 -0.00041 2.77294 R2 2.54167 0.00001 0.00014 -0.00010 0.00004 2.54171 R3 2.05621 0.00000 -0.00002 0.00001 -0.00001 2.05620 R4 2.53846 0.00001 0.00020 -0.00008 0.00012 2.53858 R5 2.05525 0.00001 0.00002 0.00002 0.00004 2.05529 R6 2.85675 0.00001 -0.00031 0.00021 -0.00010 2.85665 R7 2.05597 -0.00001 0.00000 0.00001 0.00001 2.05597 R8 2.91159 -0.00007 0.00012 -0.00029 -0.00017 2.91142 R9 2.08295 0.00003 0.00046 -0.00012 0.00034 2.08329 R10 2.07195 0.00002 0.00023 -0.00006 0.00017 2.07213 R11 2.85786 0.00004 -0.00038 0.00023 -0.00015 2.85771 R12 2.07160 -0.00005 -0.00004 -0.00016 -0.00020 2.07140 R13 2.08550 0.00005 0.00021 -0.00002 0.00019 2.08569 R14 2.05649 -0.00002 -0.00009 0.00003 -0.00006 2.05643 R15 5.02695 -0.00010 0.03277 0.00571 0.03849 5.06543 R16 2.51014 -0.00007 0.00046 -0.00041 0.00005 2.51020 R17 2.62477 0.00005 -0.00041 0.00030 -0.00014 2.62463 R18 2.03750 0.00000 -0.00007 0.00005 -0.00002 2.03749 R19 2.62656 0.00004 -0.00015 0.00027 0.00016 2.62671 R20 2.03917 -0.00001 -0.00011 0.00004 -0.00007 2.03910 R21 2.07760 -0.00004 0.00062 -0.00004 0.00058 2.07818 R22 2.07766 -0.00009 -0.00042 -0.00041 -0.00084 2.07682 R23 2.70093 0.00010 -0.00016 0.00030 0.00011 2.70104 R24 2.70381 0.00008 0.00039 0.00011 0.00051 2.70432 A1 2.10814 0.00000 0.00003 -0.00009 -0.00006 2.10808 A2 2.06902 -0.00002 0.00010 -0.00017 -0.00006 2.06896 A3 2.10560 0.00002 -0.00009 0.00025 0.00017 2.10577 A4 2.10520 0.00003 0.00035 -0.00003 0.00032 2.10552 A5 2.06851 -0.00001 0.00021 -0.00016 0.00005 2.06856 A6 2.10929 -0.00002 -0.00058 0.00021 -0.00037 2.10892 A7 2.10522 0.00000 0.00058 -0.00006 0.00052 2.10574 A8 2.10590 -0.00002 -0.00052 0.00015 -0.00037 2.10554 A9 2.06978 0.00002 -0.00001 -0.00006 -0.00007 2.06971 A10 1.95566 -0.00005 0.00012 -0.00009 0.00002 1.95568 A11 1.89273 0.00003 0.00128 0.00037 0.00165 1.89437 A12 1.93314 0.00000 -0.00071 -0.00002 -0.00073 1.93240 A13 1.90887 0.00003 0.00223 -0.00040 0.00184 1.91070 A14 1.91747 0.00002 -0.00123 0.00016 -0.00107 1.91640 A15 1.85283 -0.00003 -0.00171 -0.00002 -0.00172 1.85111 A16 1.95487 0.00007 0.00124 -0.00017 0.00107 1.95593 A17 1.91574 0.00000 0.00045 -0.00008 0.00037 1.91611 A18 1.91812 -0.00008 -0.00195 0.00004 -0.00191 1.91622 A19 1.93304 -0.00004 0.00064 -0.00038 0.00025 1.93329 A20 1.88891 0.00003 -0.00080 0.00053 -0.00027 1.88864 A21 1.85005 0.00003 0.00032 0.00009 0.00040 1.85046 A22 2.10324 -0.00006 -0.00016 -0.00002 -0.00018 2.10307 A23 2.10692 0.00001 -0.00014 0.00018 0.00005 2.10697 A24 2.06997 0.00005 0.00045 -0.00020 0.00025 2.07022 A25 2.75555 -0.00040 -0.03115 -0.00409 -0.03524 2.72031 A26 1.93615 0.00002 0.00016 -0.00007 0.00004 1.93619 A27 2.31255 0.00005 -0.00090 0.00077 -0.00011 2.31244 A28 2.03448 -0.00007 0.00074 -0.00070 0.00006 2.03455 A29 1.92838 0.00002 0.00001 0.00011 0.00012 1.92850 A30 2.32444 0.00007 -0.00043 0.00053 0.00008 2.32452 A31 2.03036 -0.00009 0.00044 -0.00063 -0.00020 2.03016 A32 1.92395 0.00006 -0.00006 0.00062 0.00055 1.92450 A33 1.91512 0.00000 -0.00009 -0.00004 -0.00013 1.91499 A34 1.91422 0.00001 -0.00009 -0.00008 -0.00016 1.91406 A35 1.91482 0.00001 0.00002 -0.00015 -0.00011 1.91471 A36 1.91361 -0.00002 -0.00008 -0.00008 -0.00015 1.91346 A37 1.88165 -0.00006 0.00030 -0.00029 -0.00003 1.88162 A38 1.83783 0.00001 -0.00015 0.00013 -0.00014 1.83769 A39 1.82874 -0.00006 -0.00540 -0.00031 -0.00592 1.82282 A40 2.58860 0.00004 0.00009 -0.00135 -0.00150 2.58710 A41 1.84075 0.00001 -0.00033 0.00009 -0.00043 1.84033 D1 0.23251 0.00002 -0.00047 -0.00005 -0.00052 0.23199 D2 -2.92902 0.00003 -0.00141 0.00071 -0.00070 -2.92973 D3 -2.93995 0.00001 0.00117 -0.00007 0.00110 -2.93885 D4 0.18170 0.00001 0.00024 0.00069 0.00092 0.18263 D5 0.03410 -0.00002 0.00070 0.00035 0.00105 0.03515 D6 3.09070 -0.00001 0.00280 -0.00013 0.00266 3.09337 D7 -3.07598 -0.00001 -0.00098 0.00038 -0.00060 -3.07658 D8 -0.01938 0.00000 0.00111 -0.00010 0.00101 -0.01837 D9 0.03812 -0.00001 -0.00185 0.00008 -0.00177 0.03635 D10 3.10610 0.00000 -0.00104 0.00065 -0.00039 3.10572 D11 -3.08306 -0.00002 -0.00090 -0.00069 -0.00159 -3.08465 D12 -0.01508 -0.00001 -0.00009 -0.00011 -0.00021 -0.01529 D13 -0.51887 -0.00001 0.00387 -0.00046 0.00341 -0.51546 D14 1.58982 0.00002 0.00759 -0.00077 0.00683 1.59665 D15 -2.66676 0.00000 0.00589 -0.00058 0.00531 -2.66145 D16 2.69484 -0.00001 0.00310 -0.00103 0.00207 2.69690 D17 -1.47966 0.00001 0.00682 -0.00134 0.00548 -1.47418 D18 0.54694 0.00000 0.00512 -0.00115 0.00397 0.55091 D19 0.72314 0.00003 -0.00321 0.00069 -0.00252 0.72063 D20 2.87792 0.00003 -0.00120 0.00003 -0.00117 2.87675 D21 -1.37713 0.00001 -0.00168 0.00011 -0.00157 -1.37870 D22 -1.37618 0.00001 -0.00639 0.00055 -0.00584 -1.38202 D23 0.77860 0.00000 -0.00439 -0.00011 -0.00450 0.77410 D24 2.80674 -0.00002 -0.00487 -0.00003 -0.00490 2.80184 D25 2.87986 0.00002 -0.00493 0.00071 -0.00422 2.87564 D26 -1.24855 0.00001 -0.00292 0.00005 -0.00287 -1.25142 D27 0.77959 0.00000 -0.00340 0.00013 -0.00327 0.77632 D28 -1.55259 0.00000 -0.15240 -0.02026 -0.17266 -1.72526 D29 0.58481 -0.00002 -0.15007 -0.02039 -0.17045 0.41435 D30 2.65266 0.00000 -0.15130 -0.02042 -0.17172 2.48094 D31 -0.51467 -0.00003 0.00105 -0.00069 0.00036 -0.51431 D32 2.71014 -0.00003 -0.00097 -0.00024 -0.00121 2.70893 D33 -2.65968 -0.00005 -0.00087 -0.00019 -0.00107 -2.66075 D34 0.56513 -0.00005 -0.00290 0.00026 -0.00264 0.56249 D35 1.60252 -0.00007 -0.00114 -0.00039 -0.00153 1.60099 D36 -1.45585 -0.00008 -0.00316 0.00006 -0.00310 -1.45896 D37 0.45309 0.00001 0.17066 0.02620 0.19683 0.64992 D38 -2.99779 -0.00001 0.13532 0.01685 0.15220 -2.84559 D39 -0.00112 0.00002 -0.00002 -0.00002 -0.00002 -0.00114 D40 3.13784 0.00004 0.00537 0.00091 0.00630 -3.13904 D41 3.14010 0.00001 -0.00176 -0.00103 -0.00279 3.13732 D42 -0.00412 0.00003 0.00363 -0.00011 0.00353 -0.00058 D43 -0.00162 -0.00004 -0.01071 -0.00376 -0.01449 -0.01611 D44 3.14028 -0.00003 -0.00928 -0.00293 -0.01220 3.12808 D45 2.97830 0.00000 -0.00787 -0.00151 -0.00930 2.96900 D46 0.00336 0.00000 0.01074 0.00379 0.01451 0.01786 D47 -0.16115 -0.00001 -0.01225 -0.00226 -0.01445 -0.17560 D48 -3.13610 -0.00001 0.00635 0.00304 0.00936 -3.12673 D49 -2.08031 0.00006 0.01698 0.00628 0.02327 -2.05704 D50 2.08667 -0.00002 0.01710 0.00563 0.02274 2.10940 D51 0.00364 0.00004 0.01701 0.00598 0.02299 0.02663 D52 -0.75102 -0.00002 0.01885 0.00315 0.02201 -0.72901 D53 2.08025 -0.00005 -0.01703 -0.00627 -0.02331 2.05694 D54 1.36385 0.00004 0.01867 0.00381 0.02250 1.38635 D55 -2.08807 0.00001 -0.01721 -0.00561 -0.02282 -2.11089 D56 -2.83554 0.00001 0.01883 0.00342 0.02227 -2.81326 D57 -0.00427 -0.00002 -0.01705 -0.00601 -0.02305 -0.02731 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.210023 0.001800 NO RMS Displacement 0.048029 0.001200 NO Predicted change in Energy=-7.395465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399570 1.318421 -0.084658 2 6 0 -2.682345 0.712043 1.221304 3 6 0 -2.435984 -0.590455 1.439078 4 6 0 -1.818687 -1.449110 0.358890 5 6 0 -2.188883 -0.957015 -1.053350 6 6 0 -2.144623 0.550852 -1.159323 7 1 0 -2.427757 2.402679 -0.171486 8 1 0 -3.077330 1.344615 2.012971 9 1 0 -2.614380 -1.032531 2.417051 10 1 0 -0.723022 -1.430011 0.479306 11 1 0 -1.524391 -1.418332 -1.793052 12 1 0 -1.979160 0.999985 -2.136624 13 1 0 -2.118701 -2.497088 0.477607 14 1 0 -3.209034 -1.291033 -1.310009 15 6 0 2.862504 1.300651 -0.360873 16 6 0 1.662999 0.733706 -0.295729 17 6 0 3.186335 -0.872427 0.077327 18 1 0 3.415057 -1.239323 1.088500 19 1 0 3.496266 -1.611309 -0.674879 20 8 0 3.866291 0.363618 -0.152533 21 8 0 1.781276 -0.627394 -0.039775 22 1 0 3.179733 2.315137 -0.541644 23 1 0 0.659227 1.114962 -0.402614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467377 0.000000 3 C 2.442725 1.343361 0.000000 4 C 2.862410 2.481985 1.511672 0.000000 5 C 2.482007 2.864142 2.531328 1.540657 0.000000 6 C 1.345014 2.445917 2.852921 2.532006 1.512234 7 H 1.088094 2.205205 3.398946 3.935549 3.481708 8 H 2.204562 1.087610 2.117822 3.482107 3.935627 9 H 3.439719 2.116121 1.087974 2.245595 3.497204 10 H 3.268448 2.996316 2.135476 1.102428 2.172903 11 H 3.342808 3.868553 3.458764 2.172191 1.096140 12 H 2.118658 3.442828 3.940029 3.500201 2.246623 13 H 3.866929 3.342051 2.158784 1.096522 2.172690 14 H 2.994323 3.270667 2.940390 2.177906 1.103699 15 C 5.269348 5.796128 5.906783 5.476568 5.576117 16 C 4.109855 4.602595 4.643773 4.161172 4.274286 17 C 6.002365 6.185518 5.791748 5.045997 5.493500 18 H 6.459740 6.403419 5.897340 5.288518 6.005944 19 H 6.610035 6.867948 6.379855 5.416983 5.735177 20 O 6.338554 6.700259 6.569791 5.988866 6.262641 21 O 4.611690 4.827869 4.469189 3.714012 4.110735 22 H 5.686027 6.327864 6.625859 6.321766 6.307999 23 H 3.082001 3.737052 3.985048 3.646150 3.581658 6 7 8 9 10 6 C 0.000000 7 H 2.117841 0.000000 8 H 3.400507 2.512627 0.000000 9 H 3.939318 4.305348 2.455285 0.000000 10 H 2.937665 4.244899 3.948854 2.736802 0.000000 11 H 2.159627 4.248020 4.952909 4.365993 2.409552 12 H 1.088217 2.455720 4.306261 5.026986 3.784951 13 H 3.459791 4.952228 4.246763 2.480337 1.756865 14 H 2.132655 3.943367 4.243369 3.783043 3.066140 15 C 5.125529 5.407143 6.396772 6.569388 4.584584 16 C 3.908608 4.419864 5.307921 5.364209 3.312921 17 C 5.654568 6.504326 6.920656 6.256855 3.969327 18 H 6.258393 6.999302 7.048579 6.177534 4.187025 19 H 6.060467 7.173532 7.692475 6.872773 4.378058 20 O 6.097522 6.616130 7.339321 7.109929 4.967708 21 O 4.249039 5.187933 5.631042 5.051922 2.680512 22 H 5.642960 5.620376 6.827796 7.316591 5.504541 23 H 2.958447 3.352777 4.455294 4.824805 3.027422 11 12 13 14 15 11 H 0.000000 12 H 2.484575 0.000000 13 H 2.583179 4.368432 0.000000 14 H 1.757145 2.728488 2.416395 0.000000 15 C 5.356198 5.165791 6.319673 6.669427 0.000000 16 C 4.127069 4.089636 5.033620 5.372619 1.328338 17 C 5.097771 5.923668 5.562657 6.557490 2.240347 18 H 5.721323 6.671844 5.707683 7.045147 2.976149 19 H 5.147285 6.239859 5.800058 6.742923 2.996626 20 O 5.909831 6.205713 6.663396 7.357843 1.388894 21 O 3.824526 4.602827 4.355830 5.192023 2.233722 22 H 6.134623 5.557676 7.229785 7.376395 1.078191 23 H 3.622028 3.159288 4.640967 4.644957 2.211481 16 17 18 19 20 16 C 0.000000 17 C 2.244857 0.000000 18 H 2.979704 1.099726 0.000000 19 H 3.000619 1.099008 1.804016 0.000000 20 O 2.238742 1.429330 2.076823 2.076078 0.000000 21 O 1.389998 1.431064 2.077668 2.076689 2.311300 22 H 2.204968 3.247112 3.917516 3.941437 2.105041 23 H 1.079045 3.250589 3.919269 3.944042 3.303379 21 22 23 21 O 0.000000 22 H 3.296369 0.000000 23 H 2.103912 2.795121 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 -2.369912 1.422878 0.082169 2 6 0 -2.757796 0.569036 1.210750 3 6 0 -2.574575 -0.760717 1.157777 4 6 0 -1.922121 -1.401384 -0.045968 5 6 0 -2.182911 -0.603964 -1.338150 6 6 0 -2.075774 0.888080 -1.116387 7 1 0 -2.352045 2.501006 0.228006 8 1 0 -3.178582 1.038894 2.096791 9 1 0 -2.831325 -1.390063 2.007302 10 1 0 -0.836414 -1.463007 0.135111 11 1 0 -1.490280 -0.931125 -2.122210 12 1 0 -1.831701 1.524818 -1.964449 13 1 0 -2.267973 -2.434423 -0.170775 14 1 0 -3.196370 -0.824714 -1.715404 15 6 0 2.894735 1.200698 0.094957 16 6 0 1.673207 0.693525 -0.028036 17 6 0 3.108689 -1.029319 0.074859 18 1 0 3.258632 -1.612663 0.994980 19 1 0 3.438172 -1.607035 -0.800071 20 8 0 3.847546 0.191786 0.152165 21 8 0 1.724074 -0.695095 -0.063274 22 1 0 3.260462 2.213303 0.153010 23 1 0 0.693212 1.138484 -0.105240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0887750 0.4604929 0.4377715 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 568.6719409439 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000275 0.005349 -0.000654 Ang= -0.62 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=164757679. 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) = -500.532288140 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0094 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 0.000090788 0.000007824 -0.000085944 2 6 -0.000024832 -0.000070794 0.000041840 3 6 -0.000041431 0.000039478 0.000021600 4 6 0.000063338 0.000008086 -0.000083050 5 6 -0.000033398 -0.000077920 0.000015806 6 6 0.000040789 0.000074974 0.000011677 7 1 0.000007265 -0.000000803 0.000017288 8 1 -0.000015144 0.000001212 -0.000003714 9 1 0.000006226 -0.000003812 0.000005104 10 1 0.000060639 -0.000015768 0.000040211 11 1 -0.000025132 0.000023003 0.000002543 12 1 0.000013741 -0.000003798 0.000000783 13 1 0.000020035 -0.000000837 0.000021558 14 1 0.000006879 0.000006981 0.000027965 15 6 -0.000220911 0.000031445 0.000077773 16 6 0.000117837 0.000113879 0.000052951 17 6 0.000018324 -0.000190822 0.000089608 18 1 -0.000030198 0.000058477 0.000033041 19 1 -0.000034908 0.000066287 0.000069472 20 8 0.000067140 0.000001311 -0.000163154 21 8 -0.000108201 -0.000034088 -0.000204170 22 1 0.000060244 0.000001328 0.000020082 23 1 -0.000039090 -0.000035643 -0.000009270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220911 RMS 0.000066017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000389364 RMS 0.000052102 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.38D-05 DEPred=-7.40D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.4000D+00 1.1963D+00 Trust test= 1.87D+00 RLast= 3.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00255 0.00555 0.00761 0.01004 Eigenvalues --- 0.01102 0.01458 0.01490 0.01668 0.01995 Eigenvalues --- 0.02177 0.02343 0.02409 0.02502 0.02600 Eigenvalues --- 0.04125 0.04361 0.05438 0.05887 0.05954 Eigenvalues --- 0.07517 0.07765 0.09365 0.09432 0.10993 Eigenvalues --- 0.11415 0.11886 0.12241 0.14171 0.15643 Eigenvalues --- 0.15947 0.15986 0.16015 0.16046 0.16135 Eigenvalues --- 0.18923 0.20846 0.21993 0.22037 0.24004 Eigenvalues --- 0.27886 0.31093 0.31738 0.32384 0.32749 Eigenvalues --- 0.32806 0.33136 0.33972 0.34045 0.34573 Eigenvalues --- 0.35068 0.35104 0.35131 0.35152 0.35870 Eigenvalues --- 0.36186 0.36940 0.37796 0.42250 0.43848 Eigenvalues --- 0.53707 0.55329 0.57847 Eigenvalue 1 is 8.00D-05 Eigenvector: D37 D28 D30 D29 D38 1 0.49262 -0.43222 -0.43140 -0.42961 0.37693 R15 A25 D53 D49 D57 1 0.10216 -0.08574 -0.06243 0.06241 -0.06190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.23138506D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58295 2.19071 -2.87579 0.68864 0.41348 Iteration 1 RMS(Cart)= 0.01498477 RMS(Int)= 0.00032872 Iteration 2 RMS(Cart)= 0.00067600 RMS(Int)= 0.00003434 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00003434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77294 0.00006 -0.00049 0.00044 -0.00005 2.77289 R2 2.54171 -0.00005 0.00014 -0.00012 0.00001 2.54172 R3 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R4 2.53858 -0.00004 0.00020 -0.00014 0.00007 2.53865 R5 2.05529 0.00000 0.00002 0.00000 0.00003 2.05531 R6 2.85665 0.00002 -0.00017 0.00020 0.00003 2.85668 R7 2.05597 0.00000 -0.00002 0.00004 0.00001 2.05599 R8 2.91142 -0.00003 -0.00009 -0.00015 -0.00023 2.91119 R9 2.08329 -0.00011 0.00041 -0.00032 0.00009 2.08337 R10 2.07213 0.00000 0.00019 -0.00012 0.00007 2.07220 R11 2.85771 0.00005 -0.00023 0.00029 0.00006 2.85777 R12 2.07140 -0.00003 -0.00002 -0.00014 -0.00016 2.07124 R13 2.08569 -0.00001 0.00023 -0.00016 0.00007 2.08576 R14 2.05643 0.00000 -0.00011 0.00006 -0.00005 2.05638 R15 5.06543 -0.00015 -0.00957 0.00845 -0.00112 5.06431 R16 2.51020 -0.00010 0.00032 -0.00043 -0.00010 2.51010 R17 2.62463 0.00008 -0.00022 0.00027 0.00004 2.62467 R18 2.03749 0.00002 -0.00006 0.00009 0.00003 2.03752 R19 2.62671 0.00004 -0.00013 0.00029 0.00018 2.62690 R20 2.03910 0.00002 -0.00012 0.00009 -0.00002 2.03908 R21 2.07818 0.00001 0.00006 0.00012 0.00018 2.07836 R22 2.07682 -0.00010 -0.00005 -0.00052 -0.00056 2.07626 R23 2.70104 0.00007 -0.00001 0.00013 0.00011 2.70115 R24 2.70432 -0.00003 0.00038 -0.00006 0.00032 2.70464 A1 2.10808 0.00000 -0.00010 -0.00005 -0.00015 2.10794 A2 2.06896 -0.00002 0.00009 -0.00015 -0.00006 2.06890 A3 2.10577 0.00001 0.00005 0.00019 0.00024 2.10601 A4 2.10552 0.00000 0.00018 -0.00011 0.00007 2.10559 A5 2.06856 -0.00001 0.00018 -0.00009 0.00009 2.06866 A6 2.10892 0.00000 -0.00038 0.00020 -0.00018 2.10874 A7 2.10574 -0.00003 0.00022 -0.00018 0.00005 2.10579 A8 2.10554 0.00001 -0.00036 0.00020 -0.00017 2.10537 A9 2.06971 0.00001 0.00018 -0.00005 0.00013 2.06984 A10 1.95568 0.00003 -0.00058 0.00000 -0.00057 1.95511 A11 1.89437 -0.00001 0.00081 -0.00001 0.00080 1.89517 A12 1.93240 -0.00002 -0.00045 0.00015 -0.00029 1.93211 A13 1.91070 -0.00008 0.00196 -0.00092 0.00104 1.91174 A14 1.91640 0.00002 -0.00072 0.00038 -0.00035 1.91605 A15 1.85111 0.00006 -0.00097 0.00039 -0.00058 1.85053 A16 1.95593 -0.00002 0.00053 -0.00038 0.00016 1.95609 A17 1.91611 0.00002 0.00085 -0.00026 0.00058 1.91669 A18 1.91622 -0.00001 -0.00183 0.00059 -0.00124 1.91497 A19 1.93329 -0.00003 0.00070 -0.00050 0.00020 1.93349 A20 1.88864 0.00004 -0.00059 0.00051 -0.00008 1.88856 A21 1.85046 0.00000 0.00027 0.00009 0.00036 1.85081 A22 2.10307 -0.00001 -0.00061 0.00008 -0.00053 2.10254 A23 2.10697 0.00001 0.00004 0.00016 0.00019 2.10716 A24 2.07022 0.00000 0.00072 -0.00029 0.00042 2.07064 A25 2.72031 -0.00039 -0.00523 -0.00848 -0.01371 2.70660 A26 1.93619 -0.00001 0.00017 -0.00006 0.00008 1.93627 A27 2.31244 0.00006 -0.00050 0.00069 0.00020 2.31264 A28 2.03455 -0.00006 0.00033 -0.00063 -0.00028 2.03426 A29 1.92850 0.00001 -0.00002 0.00006 0.00003 1.92853 A30 2.32452 0.00004 -0.00005 0.00030 0.00024 2.32476 A31 2.03016 -0.00005 0.00009 -0.00036 -0.00028 2.02988 A32 1.92450 0.00003 0.00024 0.00033 0.00057 1.92507 A33 1.91499 0.00001 -0.00010 -0.00005 -0.00016 1.91482 A34 1.91406 0.00001 -0.00019 0.00006 -0.00012 1.91395 A35 1.91471 0.00002 -0.00006 -0.00006 -0.00007 1.91464 A36 1.91346 -0.00001 -0.00006 -0.00011 -0.00016 1.91330 A37 1.88162 -0.00006 0.00016 -0.00019 -0.00007 1.88155 A38 1.83769 0.00001 -0.00006 -0.00006 -0.00021 1.83748 A39 1.82282 -0.00003 -0.00243 -0.00122 -0.00373 1.81909 A40 2.58710 -0.00002 0.00219 -0.00176 0.00023 2.58733 A41 1.84033 0.00005 -0.00010 -0.00009 -0.00030 1.84003 D1 0.23199 0.00004 0.00089 0.00021 0.00110 0.23308 D2 -2.92973 0.00001 -0.00028 0.00061 0.00033 -2.92940 D3 -2.93885 0.00003 0.00257 -0.00036 0.00222 -2.93663 D4 0.18263 -0.00001 0.00140 0.00005 0.00145 0.18408 D5 0.03515 -0.00001 0.00101 -0.00029 0.00072 0.03587 D6 3.09337 -0.00001 0.00306 -0.00103 0.00203 3.09539 D7 -3.07658 0.00000 -0.00071 0.00030 -0.00041 -3.07700 D8 -0.01837 0.00000 0.00134 -0.00045 0.00089 -0.01748 D9 0.03635 -0.00004 -0.00209 0.00050 -0.00159 0.03476 D10 3.10572 -0.00006 -0.00132 0.00002 -0.00131 3.10441 D11 -3.08465 0.00000 -0.00090 0.00009 -0.00081 -3.08547 D12 -0.01529 -0.00002 -0.00013 -0.00039 -0.00053 -0.01582 D13 -0.51546 -0.00001 0.00160 -0.00115 0.00045 -0.51501 D14 1.59665 -0.00009 0.00422 -0.00231 0.00191 1.59856 D15 -2.66145 -0.00004 0.00327 -0.00175 0.00152 -2.65993 D16 2.69690 0.00001 0.00087 -0.00068 0.00018 2.69708 D17 -1.47418 -0.00007 0.00349 -0.00184 0.00165 -1.47253 D18 0.55091 -0.00002 0.00254 -0.00129 0.00125 0.55216 D19 0.72063 0.00003 0.00046 0.00093 0.00139 0.72202 D20 2.87675 -0.00001 0.00234 -0.00016 0.00219 2.87893 D21 -1.37870 0.00000 0.00210 0.00013 0.00223 -1.37647 D22 -1.38202 0.00007 -0.00151 0.00157 0.00006 -1.38195 D23 0.77410 0.00003 0.00038 0.00048 0.00086 0.77496 D24 2.80184 0.00004 0.00013 0.00077 0.00090 2.80274 D25 2.87564 0.00004 -0.00105 0.00141 0.00036 2.87601 D26 -1.25142 0.00000 0.00084 0.00031 0.00115 -1.25027 D27 0.77632 0.00001 0.00059 0.00061 0.00120 0.77752 D28 -1.72526 0.00002 -0.01153 -0.03667 -0.04820 -1.77346 D29 0.41435 0.00000 -0.01052 -0.03724 -0.04776 0.36660 D30 2.48094 0.00001 -0.01090 -0.03705 -0.04795 2.43299 D31 -0.51431 -0.00001 -0.00175 -0.00026 -0.00202 -0.51632 D32 2.70893 -0.00002 -0.00373 0.00045 -0.00328 2.70565 D33 -2.66075 0.00000 -0.00374 0.00071 -0.00303 -2.66377 D34 0.56249 0.00000 -0.00571 0.00142 -0.00430 0.55820 D35 1.60099 -0.00001 -0.00410 0.00058 -0.00352 1.59747 D36 -1.45896 -0.00001 -0.00608 0.00129 -0.00479 -1.46375 D37 0.64992 0.00001 0.01409 0.04542 0.05949 0.70942 D38 -2.84559 -0.00004 0.01018 0.02939 0.03959 -2.80600 D39 -0.00114 0.00002 -0.00065 0.00093 0.00031 -0.00082 D40 -3.13904 0.00002 0.00162 0.00214 0.00382 -3.13522 D41 3.13732 0.00000 0.00048 -0.00154 -0.00106 3.13625 D42 -0.00058 0.00000 0.00275 -0.00033 0.00244 0.00186 D43 -0.01611 -0.00005 -0.00051 -0.00724 -0.00777 -0.02388 D44 3.12808 -0.00003 -0.00144 -0.00521 -0.00664 3.12144 D45 2.96900 -0.00001 -0.00004 -0.00311 -0.00299 2.96600 D46 0.01786 0.00002 0.00152 0.00580 0.00728 0.02514 D47 -0.17560 -0.00002 -0.00189 -0.00410 -0.00584 -0.18144 D48 -3.12673 0.00002 -0.00033 0.00481 0.00443 -3.12230 D49 -2.05704 0.00008 0.00162 0.01066 0.01230 -2.04475 D50 2.10940 0.00002 0.00142 0.01032 0.01175 2.12115 D51 0.02663 0.00006 0.00143 0.01060 0.01202 0.03865 D52 -0.72901 -0.00001 0.00215 0.00600 0.00818 -0.72082 D53 2.05694 -0.00007 -0.00193 -0.01023 -0.01217 2.04477 D54 1.38635 0.00003 0.00229 0.00637 0.00871 1.39506 D55 -2.11089 -0.00003 -0.00178 -0.00986 -0.01165 -2.12254 D56 -2.81326 0.00001 0.00228 0.00613 0.00849 -2.80477 D57 -0.02731 -0.00005 -0.00180 -0.01010 -0.01187 -0.03918 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.058703 0.001800 NO RMS Displacement 0.015099 0.001200 NO Predicted change in Energy=-4.616628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402144 1.319691 -0.082964 2 6 0 -2.700007 0.711941 1.218974 3 6 0 -2.450276 -0.589345 1.440339 4 6 0 -1.815683 -1.445581 0.368261 5 6 0 -2.170617 -0.954811 -1.048220 6 6 0 -2.129769 0.553189 -1.154115 7 1 0 -2.432453 2.403901 -0.169677 8 1 0 -3.108394 1.342641 2.005336 9 1 0 -2.638979 -1.031788 2.416217 10 1 0 -0.721662 -1.423456 0.502719 11 1 0 -1.496885 -1.414457 -1.780440 12 1 0 -1.951093 1.002935 -2.128772 13 1 0 -2.113686 -2.494604 0.483097 14 1 0 -3.187121 -1.291865 -1.315330 15 6 0 2.858693 1.298242 -0.365343 16 6 0 1.659365 0.732277 -0.290269 17 6 0 3.184738 -0.876487 0.062293 18 1 0 3.420084 -1.239768 1.073354 19 1 0 3.488886 -1.617780 -0.689465 20 8 0 3.863774 0.358439 -0.176479 21 8 0 1.778890 -0.630970 -0.046072 22 1 0 3.175293 2.313497 -0.542971 23 1 0 0.654866 1.114799 -0.384989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467352 0.000000 3 C 2.442782 1.343396 0.000000 4 C 2.862563 2.482065 1.511688 0.000000 5 C 2.481669 2.863300 2.530751 1.540536 0.000000 6 C 1.345020 2.445798 2.852946 2.532066 1.512265 7 H 1.088095 2.205145 3.398822 3.935517 3.481571 8 H 2.204611 1.087624 2.117761 3.482140 3.934706 9 H 3.439687 2.116059 1.087981 2.245699 3.496801 10 H 3.269847 2.997797 2.136113 1.102474 2.173594 11 H 3.343124 3.868534 3.458783 2.172445 1.096054 12 H 2.118753 3.442812 3.939936 3.499820 2.246898 13 H 3.866844 3.341740 2.158615 1.096560 2.172358 14 H 2.992514 3.267296 2.937718 2.176913 1.103736 15 C 5.268454 5.809729 5.916809 5.469600 5.553065 16 C 4.109000 4.613279 4.650896 4.153635 4.253177 17 C 6.004794 6.204131 5.808171 5.041993 5.469845 18 H 6.464228 6.425410 5.917673 5.287038 5.986503 19 H 6.610659 6.882742 6.392761 5.411736 5.709484 20 O 6.339911 6.719782 6.586321 5.983933 6.236861 21 O 4.613836 4.843993 4.482968 3.708938 4.087515 22 H 5.683931 6.339446 6.633780 6.314337 6.286165 23 H 3.078719 3.740343 3.984701 3.636832 3.564620 6 7 8 9 10 6 C 0.000000 7 H 2.117988 0.000000 8 H 3.400452 2.512737 0.000000 9 H 3.939381 4.305050 2.455012 0.000000 10 H 2.938535 4.245890 3.950397 2.736965 0.000000 11 H 2.159734 4.248494 4.952842 4.366090 2.411196 12 H 1.088188 2.456108 4.306460 5.026949 3.784656 13 H 3.459735 4.952079 4.246305 2.480467 1.756552 14 H 2.132652 3.942173 4.239533 3.780549 3.066122 15 C 5.105097 5.408974 6.420920 6.587147 4.580406 16 C 3.890480 4.421747 5.326712 5.377057 3.308369 17 C 5.636276 6.509039 6.950069 6.283371 3.969020 18 H 6.243171 7.005258 7.082263 6.209572 4.184905 19 H 6.041381 7.176793 7.716874 6.894880 4.380386 20 O 6.075875 6.620154 7.371573 7.137268 4.966154 21 O 4.231738 5.192411 5.655879 5.073568 2.679920 22 H 5.622799 5.620885 6.849902 7.331676 5.499504 23 H 2.942984 3.352564 4.464044 4.827422 3.020860 11 12 13 14 15 11 H 0.000000 12 H 2.484235 0.000000 13 H 2.582782 4.368190 0.000000 14 H 1.757342 2.730487 2.415199 0.000000 15 C 5.322809 5.131367 6.311109 6.645524 0.000000 16 C 4.097681 4.060635 5.024616 5.351292 1.328285 17 C 5.059908 5.891498 5.555959 6.532302 2.240228 18 H 5.687815 6.643258 5.704878 7.025929 2.970943 19 H 5.107786 6.207505 5.790728 6.713195 3.000897 20 O 5.869627 6.167617 6.656195 7.330457 1.388915 21 O 3.788481 4.573845 4.348023 5.168081 2.233778 22 H 6.103951 5.523783 7.221077 7.353604 1.078207 23 H 3.602007 3.137566 4.631010 4.628005 2.211536 16 17 18 19 20 16 C 0.000000 17 C 2.244813 0.000000 18 H 2.974653 1.099821 0.000000 19 H 3.004875 1.098709 1.804205 0.000000 20 O 2.238777 1.429386 2.076827 2.075847 0.000000 21 O 1.390094 1.431233 2.077803 2.076495 2.311423 22 H 2.205029 3.246911 3.911281 3.946485 2.104892 23 H 1.079033 3.250466 3.913717 3.948590 3.303429 21 22 23 21 O 0.000000 22 H 3.296473 0.000000 23 H 2.103807 2.795422 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 -2.373039 1.422628 0.072818 2 6 0 -2.780555 0.570563 1.195778 3 6 0 -2.593114 -0.758895 1.149716 4 6 0 -1.917802 -1.401233 -0.040475 5 6 0 -2.157503 -0.607153 -1.338640 6 6 0 -2.055730 0.885584 -1.118810 7 1 0 -2.358646 2.501028 0.217024 8 1 0 -3.218884 1.041492 2.072716 9 1 0 -2.863643 -1.386480 1.996270 10 1 0 -0.835417 -1.461813 0.160078 11 1 0 -1.452208 -0.935505 -2.110701 12 1 0 -1.795021 1.520538 -1.963213 13 1 0 -2.260196 -2.434985 -0.169187 14 1 0 -3.164788 -0.830069 -1.730963 15 6 0 2.890679 1.201489 0.103997 16 6 0 1.669590 0.692232 -0.014076 17 6 0 3.108959 -1.027927 0.077881 18 1 0 3.261643 -1.606513 1.000665 19 1 0 3.437049 -1.608971 -0.794992 20 8 0 3.846346 0.194578 0.147786 21 8 0 1.723444 -0.696099 -0.058747 22 1 0 3.254695 2.214531 0.165384 23 1 0 0.688191 1.135182 -0.084522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0956250 0.4609351 0.4379037 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 568.8579990897 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000806 0.001657 -0.000233 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=164757679. 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) = -500.532294933 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0094 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 0.000103435 0.000021152 -0.000093289 2 6 -0.000017850 -0.000076117 0.000080809 3 6 -0.000024665 0.000058402 0.000022708 4 6 0.000058885 -0.000058761 -0.000001812 5 6 -0.000096382 -0.000093415 -0.000005094 6 6 0.000059898 0.000055818 0.000084448 7 1 -0.000000394 -0.000001695 0.000006487 8 1 0.000001451 0.000008894 -0.000010618 9 1 -0.000007669 -0.000018154 -0.000004430 10 1 0.000026928 0.000044592 -0.000020218 11 1 0.000017165 0.000005242 0.000008388 12 1 -0.000035020 -0.000010335 -0.000022093 13 1 0.000009724 0.000010582 0.000020668 14 1 0.000036504 0.000026882 -0.000033186 15 6 -0.000117399 0.000083394 0.000102294 16 6 0.000062641 0.000043647 0.000058851 17 6 -0.000074410 -0.000061883 0.000072452 18 1 -0.000020122 0.000014759 0.000076695 19 1 -0.000002806 0.000017820 0.000080833 20 8 0.000024691 -0.000056962 -0.000168791 21 8 -0.000003445 -0.000018861 -0.000267197 22 1 0.000030030 -0.000002894 -0.000006472 23 1 -0.000031189 0.000007893 0.000018565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267197 RMS 0.000061445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000215473 RMS 0.000043907 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -6.79D-06 DEPred=-4.62D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4000D+00 3.5062D-01 Trust test= 1.47D+00 RLast= 1.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00254 0.00372 0.00571 0.00989 Eigenvalues --- 0.01262 0.01446 0.01549 0.01665 0.01993 Eigenvalues --- 0.02179 0.02345 0.02415 0.02472 0.02647 Eigenvalues --- 0.04202 0.04281 0.05459 0.05883 0.05980 Eigenvalues --- 0.07532 0.07681 0.09337 0.09459 0.11108 Eigenvalues --- 0.11582 0.12032 0.12585 0.13982 0.15030 Eigenvalues --- 0.15955 0.15999 0.16018 0.16064 0.16180 Eigenvalues --- 0.19008 0.20988 0.21988 0.22054 0.23964 Eigenvalues --- 0.27888 0.31104 0.31719 0.32383 0.32768 Eigenvalues --- 0.32830 0.33114 0.33636 0.34183 0.34573 Eigenvalues --- 0.35068 0.35105 0.35131 0.35154 0.35990 Eigenvalues --- 0.36144 0.36915 0.37748 0.42243 0.43733 Eigenvalues --- 0.53702 0.55352 0.57075 Eigenvalue 1 is 5.62D-05 Eigenvector: D37 D28 D30 D29 D38 1 0.49781 -0.42823 -0.42713 -0.42570 0.35807 A25 D49 D53 D51 D57 1 -0.09374 0.08262 -0.08213 0.08132 -0.08101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.23623694D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.53752 1.47296 2.30143 -5.50474 3.26786 Iteration 1 RMS(Cart)= 0.01238616 RMS(Int)= 0.00006017 Iteration 2 RMS(Cart)= 0.00012395 RMS(Int)= 0.00005145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00008 -0.00045 0.00056 0.00010 2.77300 R2 2.54172 -0.00005 0.00016 -0.00016 0.00000 2.54172 R3 2.05620 0.00000 0.00003 -0.00001 0.00002 2.05622 R4 2.53865 -0.00004 0.00022 -0.00015 0.00006 2.53871 R5 2.05531 0.00000 0.00001 0.00001 0.00003 2.05534 R6 2.85668 0.00003 -0.00016 0.00030 0.00013 2.85681 R7 2.05599 0.00000 -0.00003 0.00005 0.00001 2.05600 R8 2.91119 -0.00001 -0.00005 -0.00032 -0.00036 2.91084 R9 2.08337 -0.00011 0.00047 -0.00046 0.00002 2.08339 R10 2.07220 -0.00001 0.00019 -0.00014 0.00006 2.07225 R11 2.85777 0.00003 -0.00021 0.00041 0.00021 2.85797 R12 2.07124 0.00000 -0.00001 -0.00019 -0.00020 2.07104 R13 2.08576 -0.00003 0.00026 -0.00022 0.00005 2.08581 R14 2.05638 0.00001 -0.00015 0.00007 -0.00007 2.05631 R15 5.06431 -0.00011 -0.03598 0.01109 -0.02489 5.03943 R16 2.51010 -0.00004 0.00031 -0.00061 -0.00029 2.50981 R17 2.62467 0.00007 -0.00021 0.00038 0.00019 2.62486 R18 2.03752 0.00001 -0.00007 0.00013 0.00006 2.03758 R19 2.62690 0.00004 -0.00009 0.00033 0.00023 2.62713 R20 2.03908 0.00003 -0.00008 0.00010 0.00002 2.03910 R21 2.07836 0.00006 -0.00036 0.00012 -0.00024 2.07812 R22 2.07626 -0.00007 0.00036 -0.00072 -0.00035 2.07590 R23 2.70115 0.00002 0.00010 0.00015 0.00025 2.70140 R24 2.70464 -0.00010 0.00041 -0.00002 0.00038 2.70502 A1 2.10794 0.00000 -0.00019 -0.00006 -0.00025 2.10769 A2 2.06890 -0.00001 0.00013 -0.00022 -0.00009 2.06881 A3 2.10601 0.00000 0.00010 0.00027 0.00037 2.10638 A4 2.10559 -0.00001 0.00008 -0.00010 -0.00002 2.10557 A5 2.06866 -0.00001 0.00030 -0.00016 0.00014 2.06880 A6 2.10874 0.00002 -0.00042 0.00028 -0.00014 2.10860 A7 2.10579 -0.00003 0.00022 -0.00025 -0.00003 2.10576 A8 2.10537 0.00002 -0.00044 0.00026 -0.00018 2.10519 A9 2.06984 0.00000 0.00028 -0.00005 0.00022 2.07006 A10 1.95511 0.00006 -0.00120 0.00006 -0.00114 1.95397 A11 1.89517 -0.00002 0.00081 -0.00004 0.00076 1.89593 A12 1.93211 -0.00002 -0.00064 0.00036 -0.00029 1.93182 A13 1.91174 -0.00009 0.00287 -0.00155 0.00132 1.91306 A14 1.91605 0.00001 -0.00087 0.00058 -0.00029 1.91577 A15 1.85053 0.00007 -0.00086 0.00057 -0.00028 1.85025 A16 1.95609 -0.00006 0.00028 -0.00045 -0.00016 1.95594 A17 1.91669 0.00001 0.00135 -0.00035 0.00098 1.91767 A18 1.91497 0.00004 -0.00204 0.00055 -0.00149 1.91349 A19 1.93349 -0.00001 0.00086 -0.00058 0.00026 1.93376 A20 1.88856 0.00002 -0.00074 0.00078 0.00003 1.88859 A21 1.85081 -0.00001 0.00022 0.00012 0.00035 1.85116 A22 2.10254 0.00003 -0.00108 0.00014 -0.00093 2.10161 A23 2.10716 0.00000 0.00015 0.00020 0.00034 2.10750 A24 2.07064 -0.00003 0.00106 -0.00038 0.00067 2.07131 A25 2.70660 -0.00022 0.01168 -0.01163 0.00005 2.70665 A26 1.93627 -0.00003 0.00018 -0.00003 0.00015 1.93642 A27 2.31264 0.00005 -0.00046 0.00092 0.00046 2.31310 A28 2.03426 -0.00001 0.00029 -0.00090 -0.00061 2.03365 A29 1.92853 -0.00001 0.00005 0.00000 0.00000 1.92853 A30 2.32476 0.00001 -0.00003 0.00049 0.00047 2.32523 A31 2.02988 0.00000 0.00002 -0.00050 -0.00048 2.02940 A32 1.92507 0.00000 0.00023 0.00053 0.00075 1.92582 A33 1.91482 0.00003 0.00002 -0.00019 -0.00022 1.91460 A34 1.91395 0.00000 -0.00040 0.00036 -0.00003 1.91392 A35 1.91464 0.00000 -0.00004 -0.00008 -0.00004 1.91459 A36 1.91330 0.00000 -0.00003 -0.00028 -0.00031 1.91299 A37 1.88155 -0.00004 0.00022 -0.00034 -0.00017 1.88138 A38 1.83748 0.00002 0.00014 -0.00017 -0.00005 1.83743 A39 1.81909 0.00003 -0.00050 -0.00180 -0.00216 1.81693 A40 2.58733 -0.00011 0.00461 -0.00225 0.00226 2.58959 A41 1.84003 0.00005 0.00007 -0.00009 0.00000 1.84002 D1 0.23308 0.00002 0.00214 -0.00022 0.00191 0.23500 D2 -2.92940 -0.00001 0.00002 0.00069 0.00071 -2.92869 D3 -2.93663 0.00002 0.00371 -0.00030 0.00341 -2.93322 D4 0.18408 -0.00001 0.00160 0.00061 0.00220 0.18628 D5 0.03587 0.00000 0.00168 -0.00021 0.00147 0.03734 D6 3.09539 0.00000 0.00349 -0.00079 0.00270 3.09809 D7 -3.07700 0.00001 0.00007 -0.00011 -0.00005 -3.07704 D8 -0.01748 0.00000 0.00188 -0.00069 0.00118 -0.01630 D9 0.03476 -0.00003 -0.00334 0.00108 -0.00226 0.03250 D10 3.10441 -0.00005 -0.00247 0.00037 -0.00210 3.10231 D11 -3.08547 0.00000 -0.00118 0.00015 -0.00103 -3.08649 D12 -0.01582 -0.00002 -0.00031 -0.00055 -0.00087 -0.01669 D13 -0.51501 -0.00001 0.00118 -0.00161 -0.00042 -0.51544 D14 1.59856 -0.00010 0.00455 -0.00353 0.00102 1.59958 D15 -2.65993 -0.00004 0.00364 -0.00267 0.00096 -2.65897 D16 2.69708 0.00001 0.00037 -0.00093 -0.00056 2.69652 D17 -1.47253 -0.00008 0.00373 -0.00285 0.00088 -1.47165 D18 0.55216 -0.00002 0.00282 -0.00199 0.00083 0.55299 D19 0.72202 0.00002 0.00264 0.00104 0.00367 0.72569 D20 2.87893 -0.00002 0.00490 -0.00029 0.00462 2.88355 D21 -1.37647 0.00000 0.00477 -0.00003 0.00474 -1.37173 D22 -1.38195 0.00007 0.00046 0.00209 0.00255 -1.37940 D23 0.77496 0.00003 0.00273 0.00077 0.00350 0.77846 D24 2.80274 0.00005 0.00260 0.00103 0.00362 2.80637 D25 2.87601 0.00003 0.00034 0.00196 0.00230 2.87831 D26 -1.25027 -0.00001 0.00260 0.00064 0.00325 -1.24702 D27 0.77752 0.00001 0.00247 0.00090 0.00337 0.78089 D28 -1.77346 0.00001 0.07383 -0.04632 0.02749 -1.74597 D29 0.36660 0.00001 0.07462 -0.04724 0.02740 0.39400 D30 2.43299 0.00001 0.07462 -0.04703 0.02759 2.46058 D31 -0.51632 0.00000 -0.00413 -0.00019 -0.00433 -0.52065 D32 2.70565 0.00000 -0.00586 0.00035 -0.00552 2.70013 D33 -2.66377 0.00003 -0.00669 0.00101 -0.00568 -2.66946 D34 0.55820 0.00003 -0.00842 0.00155 -0.00687 0.55132 D35 1.59747 0.00003 -0.00700 0.00074 -0.00626 1.59120 D36 -1.46375 0.00003 -0.00873 0.00128 -0.00745 -1.47120 D37 0.70942 0.00002 -0.08663 0.06114 -0.02548 0.68393 D38 -2.80600 -0.00005 -0.06624 0.04071 -0.02554 -2.83154 D39 -0.00082 0.00000 -0.00182 0.00273 0.00098 0.00016 D40 -3.13522 0.00000 -0.00118 0.00328 0.00222 -3.13300 D41 3.13625 -0.00002 0.00240 -0.00132 0.00107 3.13733 D42 0.00186 -0.00002 0.00305 -0.00077 0.00231 0.00417 D43 -0.02388 -0.00004 0.00901 -0.01066 -0.00170 -0.02557 D44 3.12144 -0.00003 0.00553 -0.00732 -0.00177 3.11967 D45 2.96600 -0.00002 0.00548 -0.00492 0.00089 2.96689 D46 0.02514 0.00005 -0.00617 0.00642 0.00017 0.02531 D47 -0.18144 -0.00003 0.00495 -0.00536 -0.00012 -0.18156 D48 -3.12230 0.00005 -0.00670 0.00597 -0.00084 -3.12314 D49 -2.04475 0.00008 -0.01220 0.01417 0.00201 -2.04274 D50 2.12115 0.00006 -0.01247 0.01370 0.00125 2.12240 D51 0.03865 0.00007 -0.01254 0.01429 0.00174 0.04039 D52 -0.72082 0.00001 -0.00910 0.00770 -0.00132 -0.72214 D53 2.04477 -0.00006 0.01147 -0.01303 -0.00159 2.04318 D54 1.39506 0.00001 -0.00909 0.00840 -0.00060 1.39446 D55 -2.12254 -0.00006 0.01148 -0.01233 -0.00087 -2.12341 D56 -2.80477 0.00000 -0.00903 0.00794 -0.00093 -2.80570 D57 -0.03918 -0.00007 0.01155 -0.01280 -0.00120 -0.04038 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.044657 0.001800 NO RMS Displacement 0.012348 0.001200 NO Predicted change in Energy=-7.677459D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385777 1.319872 -0.086701 2 6 0 -2.682490 0.714573 1.216702 3 6 0 -2.437377 -0.587528 1.438632 4 6 0 -1.811851 -1.448013 0.364531 5 6 0 -2.173059 -0.956698 -1.049969 6 6 0 -2.121655 0.550925 -1.158170 7 1 0 -2.408822 2.404262 -0.173526 8 1 0 -3.085093 1.347807 2.004029 9 1 0 -2.623375 -1.027669 2.416077 10 1 0 -0.717057 -1.431870 0.493506 11 1 0 -1.509151 -1.422572 -1.787051 12 1 0 -1.941340 0.998608 -2.133433 13 1 0 -2.114839 -2.495354 0.481941 14 1 0 -3.194477 -1.286339 -1.307523 15 6 0 2.840748 1.300626 -0.357913 16 6 0 1.644225 0.728758 -0.285540 17 6 0 3.177200 -0.873787 0.063973 18 1 0 3.413425 -1.237279 1.074617 19 1 0 3.485176 -1.611971 -0.689012 20 8 0 3.850414 0.364982 -0.172149 21 8 0 1.770098 -0.634720 -0.045161 22 1 0 3.153082 2.317942 -0.531457 23 1 0 0.637816 1.106087 -0.380919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467408 0.000000 3 C 2.442843 1.343429 0.000000 4 C 2.862550 2.482134 1.511758 0.000000 5 C 2.481110 2.861899 2.529682 1.540348 0.000000 6 C 1.345022 2.445676 2.852918 2.531867 1.512375 7 H 1.088105 2.205148 3.398629 3.935214 3.481349 8 H 2.204762 1.087639 2.117719 3.482199 3.933123 9 H 3.439666 2.115987 1.087987 2.245908 3.495897 10 H 3.270069 2.998858 2.136744 1.102483 2.174407 11 H 3.343750 3.868675 3.458893 2.172920 1.095949 12 H 2.118925 3.442874 3.939737 3.498935 2.247400 13 H 3.866874 3.341516 2.158492 1.096590 2.172003 14 H 2.989438 3.261517 2.933071 2.175673 1.103762 15 C 5.233593 5.773129 5.886536 5.451937 5.541905 16 C 4.077974 4.580108 4.622213 4.135865 4.242260 17 C 5.981769 6.179615 5.787497 5.030974 5.465621 18 H 6.443480 6.402351 5.898014 5.277513 5.983427 19 H 6.589884 6.861825 6.375970 5.403270 5.707477 20 O 6.309453 6.688045 6.560352 5.969608 6.228936 21 O 4.592761 4.820625 4.461695 3.695897 4.081887 22 H 5.645610 6.299266 6.601231 6.295695 6.273747 23 H 3.045387 3.705415 3.954227 3.616627 3.550173 6 7 8 9 10 6 C 0.000000 7 H 2.118218 0.000000 8 H 3.400402 2.513003 0.000000 9 H 3.939406 4.304675 2.454761 0.000000 10 H 2.938095 4.245340 3.951692 2.737463 0.000000 11 H 2.159941 4.249416 4.952866 4.366203 2.414217 12 H 1.088150 2.456754 4.306820 5.026829 3.782446 13 H 3.459743 4.952000 4.245943 2.480643 1.756396 14 H 2.132790 3.940018 4.232856 3.776011 3.066348 15 C 5.082116 5.367494 6.379387 6.555350 4.566117 16 C 3.869749 4.387146 5.290727 5.347539 3.294067 17 C 5.621503 6.481177 6.922110 6.261210 3.957423 18 H 6.230580 6.979774 7.055297 6.187601 4.175697 19 H 6.027834 7.150879 7.692931 6.877309 4.369159 20 O 6.055775 6.583062 7.335049 7.109736 4.953137 21 O 4.217853 5.168681 5.630495 5.051209 2.666749 22 H 5.598033 5.574078 6.803284 7.297159 5.485400 23 H 2.920103 3.318173 4.427917 4.797027 3.006913 11 12 13 14 15 11 H 0.000000 12 H 2.483723 0.000000 13 H 2.581868 4.367842 0.000000 14 H 1.757507 2.733763 2.414438 0.000000 15 C 5.327275 5.109995 6.298623 6.634612 0.000000 16 C 4.102016 4.042747 5.011435 5.340234 1.328134 17 C 5.068465 5.876556 5.550662 6.530656 2.240371 18 H 5.696950 6.630557 5.700502 7.024341 2.970028 19 H 5.117115 6.192621 5.788926 6.716126 3.001355 20 O 5.876070 6.147563 6.647827 7.324372 1.389015 21 O 3.795835 4.561076 4.339646 5.163832 2.233757 22 H 6.107731 5.500919 7.207342 7.340615 1.078240 23 H 3.602887 3.120081 4.614327 4.611807 2.211625 16 17 18 19 20 16 C 0.000000 17 C 2.245066 0.000000 18 H 2.974122 1.099696 0.000000 19 H 3.005146 1.098521 1.804419 0.000000 20 O 2.238853 1.429518 2.076687 2.075787 0.000000 21 O 1.390215 1.431433 2.077861 2.076308 2.311546 22 H 2.205138 3.246884 3.909840 3.947065 2.104620 23 H 1.079043 3.250586 3.913306 3.948446 3.303575 21 22 23 21 O 0.000000 22 H 3.296566 0.000000 23 H 2.103618 2.796036 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 -2.354515 1.424387 0.066820 2 6 0 -2.759530 0.580221 1.196702 3 6 0 -2.577663 -0.750250 1.157069 4 6 0 -1.913813 -1.402223 -0.034421 5 6 0 -2.161574 -0.614034 -1.334437 6 6 0 -2.047841 0.879296 -1.123941 7 1 0 -2.331954 2.503321 0.205973 8 1 0 -3.190295 1.057782 2.073820 9 1 0 -2.844479 -1.371644 2.009357 10 1 0 -0.830212 -1.467244 0.158062 11 1 0 -1.467480 -0.951276 -2.112644 12 1 0 -1.786561 1.507897 -1.972861 13 1 0 -2.262144 -2.435024 -0.154828 14 1 0 -3.174921 -0.832739 -1.713364 15 6 0 2.874233 1.201668 0.099642 16 6 0 1.655394 0.687240 -0.017542 17 6 0 3.101860 -1.027016 0.079324 18 1 0 3.256635 -1.601256 1.004324 19 1 0 3.432135 -1.609507 -0.791522 20 8 0 3.834280 0.198862 0.144946 21 8 0 1.714887 -0.701089 -0.058793 22 1 0 3.234528 2.216165 0.159538 23 1 0 0.672100 1.125604 -0.090378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0930608 0.4644440 0.4411344 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 569.5406328545 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002501 -0.000598 0.000215 Ang= 0.30 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=164757679. 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) = -500.532294354 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 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 0.000070795 0.000027079 -0.000052916 2 6 -0.000010394 -0.000054164 0.000098746 3 6 0.000018325 0.000055120 0.000024670 4 6 0.000022453 -0.000120930 0.000076174 5 6 -0.000128056 -0.000076052 -0.000030450 6 6 0.000016629 0.000001133 0.000143540 7 1 -0.000009541 -0.000000208 -0.000010794 8 1 0.000027970 0.000019037 -0.000019026 9 1 -0.000029397 -0.000033425 -0.000020490 10 1 -0.000012073 0.000110177 -0.000040323 11 1 0.000074227 -0.000026287 0.000005375 12 1 -0.000089891 -0.000016247 -0.000044233 13 1 -0.000008175 0.000018219 0.000016784 14 1 0.000058189 0.000055658 -0.000111614 15 6 0.000123010 0.000137433 0.000064603 16 6 -0.000063968 -0.000073384 0.000100932 17 6 -0.000208880 0.000198753 0.000010738 18 1 -0.000007284 -0.000063433 0.000128262 19 1 0.000061505 -0.000065560 0.000065334 20 8 -0.000023866 -0.000132353 -0.000101220 21 8 0.000140307 -0.000002198 -0.000317968 22 1 -0.000026346 -0.000016168 -0.000044665 23 1 0.000004460 0.000057800 0.000058543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317968 RMS 0.000083168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000247283 RMS 0.000054687 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= 5.80D-07 DEPred=-7.68D-09 R=-7.55D+01 Trust test=-7.55D+01 RLast= 6.81D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00255 0.00440 0.00559 0.00951 Eigenvalues --- 0.01030 0.01431 0.01460 0.01668 0.01991 Eigenvalues --- 0.02181 0.02339 0.02399 0.02457 0.02566 Eigenvalues --- 0.04072 0.04243 0.05416 0.05888 0.05938 Eigenvalues --- 0.07449 0.07560 0.09313 0.09438 0.11097 Eigenvalues --- 0.11591 0.11844 0.13275 0.13505 0.15427 Eigenvalues --- 0.15931 0.15964 0.16013 0.16058 0.16115 Eigenvalues --- 0.18916 0.20799 0.21995 0.22019 0.23973 Eigenvalues --- 0.27934 0.31066 0.31678 0.32392 0.32719 Eigenvalues --- 0.32758 0.33127 0.33225 0.33949 0.34568 Eigenvalues --- 0.35067 0.35104 0.35130 0.35151 0.35833 Eigenvalues --- 0.36118 0.36866 0.37730 0.42241 0.43690 Eigenvalues --- 0.53695 0.55323 0.56611 Eigenvalue 1 is 5.80D-05 Eigenvector: D37 D28 D30 D29 D38 1 0.49832 -0.42860 -0.42718 -0.42569 0.36293 A25 D49 D53 D51 D57 1 -0.09396 0.07921 -0.07857 0.07780 -0.07724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.41825440D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.62288 -9.81349 9.39978 -0.95766 -1.25152 Iteration 1 RMS(Cart)= 0.04915180 RMS(Int)= 0.00113338 Iteration 2 RMS(Cart)= 0.00343508 RMS(Int)= 0.00014361 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00014350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77300 0.00005 -0.00085 0.00074 -0.00011 2.77289 R2 2.54172 -0.00002 0.00009 -0.00019 -0.00011 2.54162 R3 2.05622 0.00000 -0.00001 -0.00001 -0.00002 2.05620 R4 2.53871 -0.00002 0.00009 -0.00024 -0.00015 2.53856 R5 2.05534 -0.00001 -0.00002 0.00000 -0.00002 2.05532 R6 2.85681 0.00003 -0.00033 0.00020 -0.00013 2.85668 R7 2.05600 0.00000 -0.00005 0.00006 0.00001 2.05601 R8 2.91084 0.00004 0.00044 0.00015 0.00059 2.91142 R9 2.08339 -0.00002 0.00054 -0.00045 0.00010 2.08349 R10 2.07225 -0.00001 0.00016 -0.00010 0.00007 2.07232 R11 2.85797 -0.00001 -0.00054 0.00038 -0.00016 2.85781 R12 2.07104 0.00005 0.00023 -0.00015 0.00008 2.07113 R13 2.08581 -0.00004 0.00023 -0.00030 -0.00007 2.08574 R14 2.05631 0.00002 0.00003 0.00003 0.00006 2.05637 R15 5.03943 0.00002 0.06076 0.00954 0.07031 5.10973 R16 2.50981 0.00010 0.00047 -0.00034 0.00015 2.50996 R17 2.62486 0.00002 -0.00040 0.00031 -0.00021 2.62465 R18 2.03758 -0.00002 -0.00018 0.00013 -0.00005 2.03753 R19 2.62713 0.00002 -0.00056 0.00032 -0.00010 2.62703 R20 2.03910 0.00001 -0.00005 0.00006 0.00001 2.03910 R21 2.07812 0.00014 -0.00016 0.00014 -0.00002 2.07811 R22 2.07590 0.00002 0.00106 -0.00079 0.00027 2.07617 R23 2.70140 -0.00006 0.00002 0.00014 0.00006 2.70146 R24 2.70502 -0.00015 0.00006 -0.00013 0.00000 2.70501 A1 2.10769 0.00000 0.00039 -0.00018 0.00021 2.10790 A2 2.06881 0.00001 0.00013 -0.00018 -0.00006 2.06875 A3 2.10638 -0.00001 -0.00050 0.00033 -0.00018 2.10619 A4 2.10557 -0.00003 0.00045 -0.00020 0.00025 2.10582 A5 2.06880 -0.00001 -0.00019 -0.00004 -0.00023 2.06857 A6 2.10860 0.00004 -0.00022 0.00021 -0.00002 2.10859 A7 2.10576 0.00000 0.00112 -0.00060 0.00053 2.10628 A8 2.10519 0.00003 -0.00034 0.00034 0.00000 2.10519 A9 2.07006 -0.00002 -0.00062 0.00014 -0.00049 2.06957 A10 1.95397 0.00005 0.00174 -0.00054 0.00120 1.95517 A11 1.89593 -0.00003 0.00066 -0.00018 0.00046 1.89639 A12 1.93182 -0.00002 -0.00063 -0.00016 -0.00079 1.93103 A13 1.91306 -0.00002 0.00102 -0.00047 0.00054 1.91360 A14 1.91577 -0.00001 -0.00132 0.00095 -0.00038 1.91539 A15 1.85025 0.00003 -0.00158 0.00044 -0.00114 1.84912 A16 1.95594 -0.00008 0.00181 -0.00078 0.00105 1.95699 A17 1.91767 0.00000 -0.00081 0.00034 -0.00048 1.91719 A18 1.91349 0.00010 -0.00019 0.00072 0.00052 1.91401 A19 1.93376 0.00004 0.00014 -0.00041 -0.00028 1.93348 A20 1.88859 -0.00003 -0.00044 -0.00002 -0.00046 1.88813 A21 1.85116 -0.00002 -0.00064 0.00022 -0.00041 1.85074 A22 2.10161 0.00007 0.00119 -0.00032 0.00088 2.10249 A23 2.10750 0.00000 -0.00058 0.00045 -0.00014 2.10737 A24 2.07131 -0.00006 -0.00069 -0.00007 -0.00077 2.07054 A25 2.70665 0.00022 -0.00080 -0.01087 -0.01167 2.69498 A26 1.93642 -0.00005 0.00000 0.00008 -0.00008 1.93634 A27 2.31310 0.00000 -0.00113 0.00117 0.00011 2.31321 A28 2.03365 0.00005 0.00116 -0.00125 -0.00003 2.03363 A29 1.92853 -0.00003 0.00008 0.00018 0.00031 1.92884 A30 2.32523 -0.00003 -0.00058 0.00063 0.00000 2.32523 A31 2.02940 0.00006 0.00059 -0.00084 -0.00031 2.02909 A32 1.92582 -0.00004 -0.00094 0.00051 -0.00044 1.92538 A33 1.91460 0.00004 0.00026 -0.00014 0.00013 1.91473 A34 1.91392 -0.00003 0.00034 -0.00049 -0.00013 1.91379 A35 1.91459 -0.00004 0.00012 -0.00027 -0.00010 1.91449 A36 1.91299 0.00003 0.00009 0.00008 0.00020 1.91319 A37 1.88138 0.00005 0.00016 0.00031 0.00036 1.88174 A38 1.83743 0.00001 0.00102 -0.00066 -0.00006 1.83738 A39 1.81693 0.00019 0.00530 -0.00111 0.00330 1.82023 A40 2.58959 -0.00025 0.00001 -0.00329 -0.00420 2.58539 A41 1.84002 0.00003 0.00105 -0.00067 -0.00033 1.83969 D1 0.23500 -0.00001 -0.00531 0.00361 -0.00170 0.23330 D2 -2.92869 -0.00001 -0.00316 0.00172 -0.00144 -2.93012 D3 -2.93322 -0.00001 -0.00487 0.00201 -0.00285 -2.93608 D4 0.18628 -0.00001 -0.00271 0.00012 -0.00259 0.18368 D5 0.03734 0.00001 0.00104 -0.00254 -0.00150 0.03584 D6 3.09809 0.00000 -0.00022 -0.00164 -0.00186 3.09623 D7 -3.07704 0.00001 0.00057 -0.00090 -0.00032 -3.07737 D8 -0.01630 0.00000 -0.00069 0.00000 -0.00068 -0.01698 D9 0.03250 0.00000 0.00127 -0.00070 0.00057 0.03307 D10 3.10231 0.00000 0.00369 -0.00263 0.00105 3.10336 D11 -3.08649 0.00001 -0.00093 0.00124 0.00031 -3.08619 D12 -0.01669 0.00001 0.00149 -0.00070 0.00079 -0.01590 D13 -0.51544 -0.00001 0.00619 -0.00281 0.00338 -0.51206 D14 1.59958 -0.00003 0.00899 -0.00387 0.00513 1.60471 D15 -2.65897 -0.00002 0.00712 -0.00353 0.00358 -2.65538 D16 2.69652 -0.00001 0.00381 -0.00092 0.00288 2.69941 D17 -1.47165 -0.00003 0.00661 -0.00198 0.00463 -1.46701 D18 0.55299 -0.00002 0.00474 -0.00164 0.00309 0.55608 D19 0.72569 -0.00002 -0.00976 0.00361 -0.00615 0.71954 D20 2.88355 -0.00002 -0.00891 0.00278 -0.00613 2.87742 D21 -1.37173 0.00001 -0.01026 0.00366 -0.00660 -1.37833 D22 -1.37940 0.00000 -0.01238 0.00451 -0.00788 -1.38728 D23 0.77846 0.00000 -0.01153 0.00368 -0.00785 0.77060 D24 2.80637 0.00002 -0.01288 0.00456 -0.00833 2.79804 D25 2.87831 -0.00002 -0.01031 0.00371 -0.00660 2.87171 D26 -1.24702 -0.00002 -0.00945 0.00287 -0.00658 -1.25360 D27 0.78089 0.00001 -0.01081 0.00375 -0.00706 0.77383 D28 -1.74597 -0.00002 -0.07842 -0.05681 -0.13524 -1.88121 D29 0.39400 0.00001 -0.07526 -0.05789 -0.13314 0.26086 D30 2.46058 0.00000 -0.07717 -0.05677 -0.13393 2.32664 D31 -0.52065 0.00002 0.00638 -0.00095 0.00543 -0.51522 D32 2.70013 0.00003 0.00761 -0.00185 0.00576 2.70589 D33 -2.66946 0.00005 0.00604 -0.00052 0.00551 -2.66395 D34 0.55132 0.00006 0.00727 -0.00143 0.00584 0.55716 D35 1.59120 0.00007 0.00699 -0.00055 0.00643 1.59764 D36 -1.47120 0.00008 0.00822 -0.00146 0.00676 -1.46444 D37 0.68393 0.00005 0.07013 0.06808 0.13807 0.82200 D38 -2.83154 -0.00003 0.08967 0.04312 0.13293 -2.69860 D39 0.00016 -0.00006 -0.00034 -0.00121 -0.00153 -0.00137 D40 -3.13300 -0.00004 -0.00500 0.00289 -0.00208 -3.13508 D41 3.13733 -0.00005 0.00261 -0.00329 -0.00068 3.13665 D42 0.00417 -0.00003 -0.00205 0.00081 -0.00122 0.00294 D43 -0.02557 0.00000 0.01271 -0.00881 0.00389 -0.02169 D44 3.11967 -0.00001 0.01028 -0.00711 0.00318 3.12285 D45 2.96689 -0.00004 -0.00241 -0.00325 -0.00553 2.96136 D46 0.02531 0.00009 -0.01216 0.01069 -0.00150 0.02380 D47 -0.18156 -0.00005 0.00138 -0.00657 -0.00509 -0.18665 D48 -3.12314 0.00008 -0.00837 0.00737 -0.00106 -3.12420 D49 -2.04274 0.00005 -0.02049 0.01564 -0.00482 -2.04756 D50 2.12240 0.00010 -0.01957 0.01527 -0.00430 2.11810 D51 0.04039 0.00006 -0.01984 0.01515 -0.00469 0.03570 D52 -0.72214 0.00003 -0.00012 0.00905 0.00894 -0.71320 D53 2.04318 -0.00003 0.02028 -0.01612 0.00415 2.04733 D54 1.39446 -0.00002 -0.00101 0.00942 0.00845 1.40290 D55 -2.12341 -0.00009 0.01939 -0.01575 0.00365 -2.11976 D56 -2.80570 -0.00002 -0.00072 0.00932 0.00865 -2.79706 D57 -0.04038 -0.00009 0.01968 -0.01585 0.00385 -0.03654 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.226210 0.001800 NO RMS Displacement 0.050853 0.001200 NO Predicted change in Energy=-3.416347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453936 1.320628 -0.077277 2 6 0 -2.765708 0.705261 1.217804 3 6 0 -2.490714 -0.589929 1.444617 4 6 0 -1.815246 -1.431883 0.386285 5 6 0 -2.149159 -0.947277 -1.037544 6 6 0 -2.140889 0.561352 -1.142376 7 1 0 -2.507140 2.403941 -0.164181 8 1 0 -3.204798 1.326058 1.995459 9 1 0 -2.689426 -1.036651 2.416563 10 1 0 -0.725062 -1.390749 0.545620 11 1 0 -1.449514 -1.390763 -1.755191 12 1 0 -1.950858 1.015604 -2.112781 13 1 0 -2.095901 -2.486498 0.494014 14 1 0 -3.151681 -1.307118 -1.326804 15 6 0 2.901756 1.288735 -0.381505 16 6 0 1.695888 0.739065 -0.292629 17 6 0 3.203120 -0.890383 0.042037 18 1 0 3.445517 -1.258692 1.049461 19 1 0 3.488033 -1.634083 -0.714795 20 8 0 3.896184 0.335753 -0.202637 21 8 0 1.799325 -0.625653 -0.048906 22 1 0 3.230587 2.299420 -0.562974 23 1 0 0.695443 1.134504 -0.376775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467349 0.000000 3 C 2.442897 1.343348 0.000000 4 C 2.863413 2.482375 1.511690 0.000000 5 C 2.481612 2.863146 2.530904 1.540659 0.000000 6 C 1.344966 2.445722 2.853131 2.532950 1.512290 7 H 1.088095 2.205052 3.398788 3.936404 3.481606 8 H 2.204554 1.087629 2.117628 3.482317 3.934658 9 H 3.439689 2.115916 1.087992 2.245535 3.497246 10 H 3.275450 3.001554 2.137062 1.102534 2.175115 11 H 3.343038 3.868382 3.458931 2.172872 1.095993 12 H 2.118821 3.442831 3.940084 3.500559 2.246856 13 H 3.866365 3.340635 2.157892 1.096625 2.172028 14 H 2.992192 3.267059 2.938028 2.176304 1.103725 15 C 5.364421 5.917633 5.995235 5.499216 5.562542 16 C 4.195906 4.710455 4.723546 4.183539 4.264156 17 C 6.074956 6.289310 5.871734 5.059223 5.460368 18 H 6.536511 6.516500 5.986838 5.305226 5.979378 19 H 6.666614 6.951025 6.441951 5.420151 5.688040 20 O 6.427264 6.821656 6.660540 6.007645 6.236137 21 O 4.677504 4.920916 4.542723 3.728877 4.083059 22 H 5.788587 6.455081 6.716550 6.346980 6.301423 23 H 3.169058 3.834905 4.054965 3.670445 3.586389 6 7 8 9 10 6 C 0.000000 7 H 2.118051 0.000000 8 H 3.400395 2.512490 0.000000 9 H 3.939613 4.304782 2.454655 0.000000 10 H 2.943568 4.251975 3.953753 2.735789 0.000000 11 H 2.159698 4.248490 4.952728 4.366498 2.412169 12 H 1.088183 2.456415 4.306551 5.027145 3.789486 13 H 3.459652 4.951640 4.244947 2.480025 1.755713 14 H 2.132345 3.941965 4.239560 3.781485 3.066178 15 C 5.151337 5.526941 6.552966 6.670677 4.603586 16 C 3.933765 4.522583 5.440278 5.451960 3.331631 17 C 5.662932 6.595618 7.056195 6.354673 3.991814 18 H 6.270936 7.093795 7.197397 6.289340 4.202978 19 H 6.057022 7.249201 7.803967 6.951498 4.404319 20 O 6.113939 6.729148 7.499085 7.219000 4.989650 21 O 4.257927 5.266628 5.747161 5.137738 2.703954 22 H 5.675327 5.752519 6.993368 7.419809 5.522091 23 H 2.993230 3.451551 4.569034 4.896324 3.040649 11 12 13 14 15 11 H 0.000000 12 H 2.483912 0.000000 13 H 2.584062 4.368196 0.000000 14 H 1.757238 2.730343 2.412673 0.000000 15 C 5.291528 5.159436 6.324199 6.654032 0.000000 16 C 4.070479 4.085117 5.039913 5.362397 1.328215 17 C 5.012725 5.902502 5.552612 6.513900 2.240260 18 H 5.643123 6.655303 5.702924 7.012275 2.971989 19 H 5.051830 6.209408 5.776517 6.675872 2.999611 20 O 5.828187 6.188598 6.659993 7.323604 1.388904 21 O 3.748567 4.584450 4.350896 5.158477 2.234022 22 H 6.078008 5.558549 7.238350 7.370475 1.078214 23 H 3.588571 3.167138 4.654195 4.654507 2.211702 16 17 18 19 20 16 C 0.000000 17 C 2.244739 0.000000 18 H 2.975473 1.099686 0.000000 19 H 3.003638 1.098663 1.804252 0.000000 20 O 2.238763 1.429549 2.076801 2.075849 0.000000 21 O 1.390163 1.431431 2.077762 2.076553 2.311871 22 H 2.205243 3.246788 3.912326 3.944842 2.104483 23 H 1.079047 3.250234 3.914644 3.946884 3.303494 21 22 23 21 O 0.000000 22 H 3.296790 0.000000 23 H 2.103380 2.796186 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 -2.432156 1.416264 0.076286 2 6 0 -2.858319 0.544618 1.177073 3 6 0 -2.640880 -0.780007 1.125367 4 6 0 -1.914583 -1.397241 -0.047971 5 6 0 -2.126423 -0.594400 -1.345738 6 6 0 -2.064058 0.897934 -1.108944 7 1 0 -2.445457 2.493203 0.231127 8 1 0 -3.334878 0.997571 2.043480 9 1 0 -2.925092 -1.421098 1.957204 10 1 0 -0.838557 -1.443204 0.187904 11 1 0 -1.389185 -0.900057 -2.096907 12 1 0 -1.788383 1.546422 -1.938166 13 1 0 -2.234726 -2.435295 -0.198097 14 1 0 -3.115173 -0.834192 -1.773619 15 6 0 2.927806 1.203237 0.125707 16 6 0 1.702364 0.704279 0.009567 17 6 0 3.129734 -1.027180 0.068877 18 1 0 3.284958 -1.620281 0.981810 19 1 0 3.447293 -1.597283 -0.814978 20 8 0 3.876415 0.189070 0.151430 21 8 0 1.745410 -0.683828 -0.052570 22 1 0 3.300115 2.212584 0.197456 23 1 0 0.723583 1.154668 -0.049432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1108776 0.4523496 0.4297428 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 567.2937698847 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008138 0.003309 -0.001526 Ang= -1.02 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=164757679. 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) = -500.532263161 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000163510 0.000039788 -0.000108232 2 6 0.000063542 -0.000007596 0.000049937 3 6 -0.000003330 0.000031911 0.000038198 4 6 -0.000037787 -0.000166904 0.000062597 5 6 -0.000152063 -0.000081813 -0.000005881 6 6 0.000243414 0.000028097 0.000180984 7 1 0.000020754 -0.000021601 0.000002474 8 1 -0.000005583 0.000006308 -0.000005461 9 1 -0.000021186 -0.000035240 -0.000009066 10 1 0.000042659 0.000192080 -0.000139373 11 1 0.000068776 -0.000023672 0.000037467 12 1 -0.000060019 -0.000006099 -0.000027201 13 1 0.000024159 0.000008022 -0.000004706 14 1 0.000039782 0.000014100 -0.000044875 15 6 0.000062527 0.000168356 0.000128603 16 6 -0.000199595 -0.000180861 0.000011024 17 6 -0.000127324 -0.000039655 0.000068653 18 1 0.000001126 -0.000006681 0.000093651 19 1 0.000007651 -0.000018842 0.000066649 20 8 -0.000160286 -0.000079740 -0.000164434 21 8 0.000079089 0.000083466 -0.000243862 22 1 -0.000041022 0.000013902 -0.000012308 23 1 -0.000008792 0.000082674 0.000025163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243862 RMS 0.000091715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001040795 RMS 0.000148044 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= 3.12D-05 DEPred=-3.42D-05 R=-9.13D-01 Trust test=-9.13D-01 RLast= 3.11D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00246 0.00285 0.00547 0.00814 Eigenvalues --- 0.00991 0.01434 0.01475 0.01673 0.01991 Eigenvalues --- 0.02179 0.02336 0.02399 0.02456 0.02560 Eigenvalues --- 0.04075 0.04234 0.05415 0.05881 0.05933 Eigenvalues --- 0.07463 0.07562 0.09327 0.09447 0.11105 Eigenvalues --- 0.11601 0.11839 0.13361 0.13685 0.15257 Eigenvalues --- 0.15907 0.15962 0.16011 0.16058 0.16099 Eigenvalues --- 0.18914 0.20807 0.21947 0.22008 0.23908 Eigenvalues --- 0.27942 0.31061 0.31685 0.32405 0.32717 Eigenvalues --- 0.32760 0.33132 0.33225 0.33913 0.34568 Eigenvalues --- 0.35067 0.35104 0.35131 0.35151 0.35826 Eigenvalues --- 0.36098 0.36850 0.37728 0.42242 0.43685 Eigenvalues --- 0.53706 0.55325 0.56597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.02597688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10752 1.43564 0.00000 -3.97011 2.42696 Iteration 1 RMS(Cart)= 0.06980553 RMS(Int)= 0.01975175 Iteration 2 RMS(Cart)= 0.02751145 RMS(Int)= 0.00032226 Iteration 3 RMS(Cart)= 0.00164805 RMS(Int)= 0.00012472 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012472 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00008 0.00107 -0.00047 0.00060 2.77349 R2 2.54162 -0.00009 -0.00007 0.00013 0.00006 2.54168 R3 2.05620 -0.00002 0.00006 -0.00002 0.00003 2.05623 R4 2.53856 0.00001 -0.00011 0.00020 0.00009 2.53865 R5 2.05532 0.00000 -0.00001 0.00000 -0.00001 2.05531 R6 2.85668 -0.00002 0.00048 -0.00018 0.00030 2.85698 R7 2.05601 0.00001 0.00002 -0.00003 -0.00001 2.05600 R8 2.91142 -0.00014 -0.00044 -0.00022 -0.00066 2.91076 R9 2.08349 -0.00036 -0.00065 0.00022 -0.00043 2.08306 R10 2.07232 -0.00001 -0.00021 -0.00005 -0.00026 2.07206 R11 2.85781 -0.00001 0.00076 -0.00041 0.00035 2.85816 R12 2.07113 0.00003 -0.00007 0.00010 0.00003 2.07116 R13 2.08574 -0.00003 -0.00028 0.00022 -0.00006 2.08568 R14 2.05637 0.00001 -0.00004 0.00001 -0.00003 2.05634 R15 5.10973 -0.00035 -0.12598 0.00386 -0.12212 4.98761 R16 2.50996 -0.00002 -0.00070 0.00049 -0.00024 2.50972 R17 2.62465 0.00005 0.00067 -0.00032 0.00045 2.62510 R18 2.03753 0.00000 0.00018 -0.00008 0.00010 2.03763 R19 2.62703 -0.00005 0.00025 -0.00012 0.00001 2.62704 R20 2.03910 0.00004 0.00015 -0.00017 -0.00002 2.03908 R21 2.07811 0.00009 -0.00150 0.00113 -0.00037 2.07773 R22 2.07617 -0.00003 0.00064 -0.00025 0.00039 2.07656 R23 2.70146 0.00002 0.00029 -0.00059 -0.00021 2.70125 R24 2.70501 -0.00021 -0.00017 -0.00047 -0.00068 2.70433 A1 2.10790 0.00002 -0.00045 0.00021 -0.00023 2.10766 A2 2.06875 -0.00001 -0.00008 0.00018 0.00010 2.06886 A3 2.10619 -0.00002 0.00052 -0.00040 0.00012 2.10632 A4 2.10582 -0.00004 -0.00068 0.00003 -0.00064 2.10518 A5 2.06857 0.00001 0.00021 0.00004 0.00026 2.06882 A6 2.10859 0.00003 0.00041 -0.00003 0.00038 2.10897 A7 2.10628 -0.00013 -0.00117 0.00000 -0.00118 2.10511 A8 2.10519 0.00008 0.00035 0.00005 0.00041 2.10560 A9 2.06957 0.00005 0.00066 0.00001 0.00067 2.07024 A10 1.95517 0.00023 -0.00257 0.00104 -0.00153 1.95364 A11 1.89639 -0.00009 -0.00154 -0.00046 -0.00199 1.89440 A12 1.93103 -0.00002 0.00079 0.00088 0.00168 1.93271 A13 1.91360 -0.00041 -0.00076 -0.00160 -0.00235 1.91125 A14 1.91539 -0.00002 0.00157 -0.00018 0.00139 1.91678 A15 1.84912 0.00030 0.00272 0.00024 0.00296 1.85207 A16 1.95699 -0.00017 -0.00248 0.00009 -0.00239 1.95460 A17 1.91719 0.00002 0.00146 -0.00127 0.00019 1.91738 A18 1.91401 0.00006 0.00047 0.00074 0.00121 1.91522 A19 1.93348 -0.00001 0.00008 -0.00011 -0.00003 1.93345 A20 1.88813 0.00013 0.00054 0.00031 0.00086 1.88899 A21 1.85074 -0.00002 0.00006 0.00028 0.00034 1.85108 A22 2.10249 0.00008 -0.00172 0.00076 -0.00097 2.10152 A23 2.10737 -0.00002 0.00070 -0.00054 0.00016 2.10752 A24 2.07054 -0.00005 0.00101 -0.00029 0.00073 2.07127 A25 2.69498 -0.00104 0.06320 -0.02201 0.04118 2.73616 A26 1.93634 -0.00011 0.00024 -0.00047 -0.00009 1.93625 A27 2.31321 0.00001 0.00130 -0.00125 -0.00001 2.31320 A28 2.03363 0.00010 -0.00154 0.00171 0.00010 2.03373 A29 1.92884 -0.00005 -0.00021 -0.00015 -0.00039 1.92845 A30 2.32523 -0.00004 0.00090 -0.00118 -0.00023 2.32500 A31 2.02909 0.00009 -0.00072 0.00130 0.00063 2.02973 A32 1.92538 -0.00002 0.00064 -0.00062 0.00003 1.92541 A33 1.91473 0.00004 -0.00027 0.00047 0.00021 1.91494 A34 1.91379 0.00004 0.00015 -0.00016 -0.00005 1.91375 A35 1.91449 0.00006 0.00006 0.00014 0.00012 1.91461 A36 1.91319 0.00003 -0.00034 0.00038 0.00001 1.91321 A37 1.88174 -0.00016 -0.00026 -0.00020 -0.00033 1.88140 A38 1.83738 0.00012 -0.00007 0.00007 0.00038 1.83776 A39 1.82023 -0.00030 0.00563 -0.00584 0.00048 1.82071 A40 2.58539 0.00010 0.00704 -0.00146 0.00638 2.59177 A41 1.83969 0.00019 0.00053 -0.00026 0.00088 1.84057 D1 0.23330 0.00003 0.00573 -0.00287 0.00286 0.23616 D2 -2.93012 -0.00006 0.00315 -0.00035 0.00280 -2.92732 D3 -2.93608 0.00007 0.00569 -0.00310 0.00259 -2.93349 D4 0.18368 -0.00002 0.00311 -0.00058 0.00253 0.18622 D5 0.03584 0.00004 0.00067 0.00036 0.00103 0.03687 D6 3.09623 0.00004 0.00062 -0.00074 -0.00011 3.09611 D7 -3.07737 0.00001 0.00072 0.00058 0.00130 -3.07606 D8 -0.01698 0.00000 0.00067 -0.00051 0.00016 -0.01682 D9 0.03307 -0.00011 -0.00157 0.00216 0.00058 0.03365 D10 3.10336 -0.00017 -0.00421 0.00321 -0.00100 3.10236 D11 -3.08619 -0.00001 0.00106 -0.00042 0.00064 -3.08554 D12 -0.01590 -0.00008 -0.00157 0.00063 -0.00093 -0.01683 D13 -0.51206 0.00002 -0.00788 0.00056 -0.00732 -0.51938 D14 1.60471 -0.00041 -0.01149 -0.00109 -0.01259 1.59212 D15 -2.65538 -0.00011 -0.00867 -0.00057 -0.00925 -2.66463 D16 2.69941 0.00008 -0.00530 -0.00047 -0.00576 2.69364 D17 -1.46701 -0.00034 -0.00891 -0.00212 -0.01103 -1.47804 D18 0.55608 -0.00005 -0.00609 -0.00161 -0.00769 0.54839 D19 0.71954 0.00002 0.01326 -0.00295 0.01031 0.72985 D20 2.87742 -0.00010 0.01269 -0.00395 0.00873 2.88616 D21 -1.37833 -0.00007 0.01387 -0.00392 0.00995 -1.36838 D22 -1.38728 0.00026 0.01737 -0.00196 0.01541 -1.37187 D23 0.77060 0.00014 0.01680 -0.00296 0.01384 0.78444 D24 2.79804 0.00016 0.01798 -0.00292 0.01506 2.81309 D25 2.87171 0.00015 0.01363 -0.00123 0.01240 2.88410 D26 -1.25360 0.00002 0.01306 -0.00223 0.01082 -1.24278 D27 0.77383 0.00005 0.01424 -0.00220 0.01204 0.78588 D28 -1.88121 0.00010 0.37254 -0.07400 0.29855 -1.58267 D29 0.26086 0.00008 0.36796 -0.07403 0.29392 0.55478 D30 2.32664 0.00001 0.37093 -0.07493 0.29600 2.62264 D31 -0.51522 0.00000 -0.01008 0.00258 -0.00750 -0.52272 D32 2.70589 0.00000 -0.01003 0.00366 -0.00636 2.69953 D33 -2.66395 0.00010 -0.01026 0.00424 -0.00602 -2.66996 D34 0.55716 0.00010 -0.01021 0.00532 -0.00488 0.55229 D35 1.59764 0.00006 -0.01069 0.00378 -0.00691 1.59073 D36 -1.46444 0.00006 -0.01063 0.00486 -0.00577 -1.47021 D37 0.82200 -0.00006 -0.41038 0.09080 -0.31946 0.50254 D38 -2.69860 -0.00009 -0.33342 0.05346 -0.28008 -2.97868 D39 -0.00137 0.00003 0.00188 -0.00156 0.00028 -0.00110 D40 -3.13508 0.00002 -0.00620 0.00359 -0.00270 -3.13777 D41 3.13665 -0.00001 0.00671 -0.00436 0.00236 3.13900 D42 0.00294 -0.00002 -0.00138 0.00078 -0.00062 0.00232 D43 -0.02169 -0.00006 0.02097 -0.01341 0.00759 -0.01410 D44 3.12285 -0.00003 0.01699 -0.01109 0.00588 3.12873 D45 2.96136 0.00002 0.01873 -0.00407 0.01443 2.97578 D46 0.02380 0.00002 -0.02388 0.01581 -0.00801 0.01579 D47 -0.18665 0.00003 0.02532 -0.00826 0.01684 -0.16981 D48 -3.12420 0.00003 -0.01730 0.01162 -0.00560 -3.12979 D49 -2.04756 0.00009 -0.03493 0.02280 -0.01217 -2.05973 D50 2.11810 0.00005 -0.03559 0.02317 -0.01242 2.10568 D51 0.03570 0.00007 -0.03506 0.02275 -0.01231 0.02340 D52 -0.71320 0.00002 -0.04186 0.01484 -0.02707 -0.74026 D53 2.04733 -0.00007 0.03578 -0.02330 0.01251 2.05983 D54 1.40290 0.00004 -0.04119 0.01421 -0.02705 1.37586 D55 -2.11976 -0.00005 0.03645 -0.02392 0.01252 -2.10724 D56 -2.79706 0.00003 -0.04146 0.01448 -0.02709 -2.82415 D57 -0.03654 -0.00006 0.03618 -0.02366 0.01248 -0.02406 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.448848 0.001800 NO RMS Displacement 0.096105 0.001200 NO Predicted change in Energy=-1.398455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347501 1.316803 -0.097147 2 6 0 -2.606764 0.718375 1.217658 3 6 0 -2.378686 -0.588092 1.431751 4 6 0 -1.809371 -1.459985 0.335681 5 6 0 -2.217721 -0.964332 -1.064365 6 6 0 -2.140170 0.541961 -1.176799 7 1 0 -2.352944 2.401362 -0.184838 8 1 0 -2.967278 1.359918 2.018520 9 1 0 -2.536128 -1.024498 2.415864 10 1 0 -0.710374 -1.457412 0.420995 11 1 0 -1.592347 -1.443802 -1.826110 12 1 0 -1.989794 0.985182 -2.159168 13 1 0 -2.122405 -2.502603 0.466970 14 1 0 -3.254625 -1.273865 -1.281518 15 6 0 2.814331 1.309780 -0.335133 16 6 0 1.622226 0.726172 -0.289261 17 6 0 3.162158 -0.860075 0.102381 18 1 0 3.381442 -1.227970 1.115023 19 1 0 3.492405 -1.590843 -0.648902 20 8 0 3.828021 0.386401 -0.112606 21 8 0 1.755633 -0.633702 -0.033293 22 1 0 3.120846 2.328965 -0.508251 23 1 0 0.614866 1.092902 -0.411969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467666 0.000000 3 C 2.442770 1.343396 0.000000 4 C 2.861377 2.481728 1.511849 0.000000 5 C 2.481115 2.861903 2.529439 1.540309 0.000000 6 C 1.344997 2.445865 2.852796 2.530773 1.512473 7 H 1.088112 2.205417 3.398656 3.934008 3.481344 8 H 2.205001 1.087625 2.117895 3.482032 3.932957 9 H 3.439840 2.116199 1.087988 2.246105 3.495282 10 H 3.262656 2.994163 2.135558 1.102306 2.172905 11 H 3.343727 3.868924 3.458934 2.172717 1.096011 12 H 2.118929 3.443079 3.939686 3.497952 2.247476 13 H 3.867397 3.342580 2.159129 1.096485 2.172636 14 H 2.989511 3.261078 2.932471 2.176863 1.103692 15 C 5.167320 5.670026 5.804414 5.431410 5.570001 16 C 4.018020 4.489456 4.549337 4.116515 4.266589 17 C 5.927474 6.084061 5.704573 5.013025 5.505930 18 H 6.384827 6.297412 5.804208 5.254117 6.014139 19 H 6.547011 6.783539 6.309068 5.394012 5.759399 20 O 6.245235 6.579230 6.469768 5.948975 6.267482 21 O 4.543595 4.735345 4.386459 3.678062 4.118248 22 H 5.576405 6.195020 6.520558 6.274982 6.297251 23 H 2.987452 3.629718 3.896973 3.599047 3.561093 6 7 8 9 10 6 C 0.000000 7 H 2.118168 0.000000 8 H 3.400475 2.513325 0.000000 9 H 3.939265 4.305082 2.455446 0.000000 10 H 2.931681 4.237359 3.947537 2.738666 0.000000 11 H 2.159854 4.249420 4.953025 4.365877 2.414030 12 H 1.088166 2.456710 4.306853 5.026750 3.776297 13 H 3.460009 4.952462 4.247374 2.480756 1.757376 14 H 2.133120 3.939929 4.231978 3.774793 3.066831 15 C 5.083801 5.283453 6.242532 6.453236 4.544516 16 C 3.870049 4.314990 5.176005 5.260652 3.273152 17 C 5.631757 6.413721 6.794846 6.152211 3.931263 18 H 6.234846 6.909766 6.915180 6.062279 4.156595 19 H 6.045943 7.093741 7.586148 6.786512 4.338875 20 O 6.064323 6.501509 7.187874 6.991866 4.927617 21 O 4.226946 5.110282 5.521806 4.956844 2.639331 22 H 5.596305 5.483813 6.662498 7.197049 5.466113 23 H 2.911825 3.251393 4.337088 4.733792 2.992356 11 12 13 14 15 11 H 0.000000 12 H 2.483717 0.000000 13 H 2.580743 4.367932 0.000000 14 H 1.757450 2.733745 2.418456 0.000000 15 C 5.405925 5.148989 6.288799 6.663565 0.000000 16 C 4.171830 4.075576 5.001913 5.363618 1.328088 17 C 5.163829 5.921333 5.545938 6.577348 2.240685 18 H 5.782337 6.668474 5.686563 7.055700 2.977371 19 H 5.221316 6.242701 5.796772 6.784033 2.995304 20 O 5.972112 6.196283 6.640017 7.367953 1.389141 21 O 3.883223 4.600908 4.333847 5.202938 2.233623 22 H 6.179377 5.536237 7.196304 7.363760 1.078267 23 H 3.647800 3.138242 4.603569 4.618514 2.211467 16 17 18 19 20 16 C 0.000000 17 C 2.245206 0.000000 18 H 2.980860 1.099489 0.000000 19 H 2.999245 1.098868 1.804278 0.000000 20 O 2.238791 1.429439 2.076704 2.075993 0.000000 21 O 1.390170 1.431071 2.077267 2.076408 2.311211 22 H 2.205168 3.247238 3.918509 3.939890 2.104801 23 H 1.079037 3.250748 3.920726 3.941935 3.303502 21 22 23 21 O 0.000000 22 H 3.296481 0.000000 23 H 2.103783 2.795900 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 -2.310508 1.427849 0.078438 2 6 0 -2.664932 0.592871 1.232230 3 6 0 -2.503976 -0.740093 1.187366 4 6 0 -1.913972 -1.403595 -0.036296 5 6 0 -2.225367 -0.617326 -1.323683 6 6 0 -2.078430 0.874886 -1.125468 7 1 0 -2.265488 2.506811 0.211867 8 1 0 -3.040503 1.079160 2.129669 9 1 0 -2.732245 -1.355712 2.054905 10 1 0 -0.822004 -1.475420 0.096093 11 1 0 -1.580814 -0.966671 -2.138392 12 1 0 -1.857017 1.497191 -1.990233 13 1 0 -2.277295 -2.433642 -0.132614 14 1 0 -3.261262 -0.822697 -1.644432 15 6 0 2.851762 1.199551 0.071536 16 6 0 1.635359 0.681502 -0.054184 17 6 0 3.083787 -1.029085 0.075818 18 1 0 3.232726 -1.603012 1.001724 19 1 0 3.422740 -1.611013 -0.792504 20 8 0 3.812206 0.198771 0.147041 21 8 0 1.697366 -0.707157 -0.073057 22 1 0 3.209837 2.215378 0.121902 23 1 0 0.652398 1.117358 -0.144392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748632 0.4707914 0.4475723 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 570.5829882836 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.010471 -0.008350 0.002504 Ang= 1.56 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=164757679. 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) = -500.532277544 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0094 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 -0.000112850 -0.000001475 0.000099605 2 6 0.000009049 0.000024184 0.000000172 3 6 0.000045854 -0.000014392 0.000000122 4 6 -0.000029906 0.000052678 -0.000037402 5 6 0.000034956 0.000024227 -0.000006279 6 6 -0.000143651 -0.000062861 0.000001113 7 1 -0.000001405 0.000014012 -0.000005329 8 1 0.000026948 0.000017814 -0.000018121 9 1 -0.000042690 -0.000006481 -0.000025995 10 1 0.000033036 -0.000068518 0.000112067 11 1 0.000033371 -0.000036731 -0.000021399 12 1 -0.000035373 -0.000002679 -0.000015916 13 1 -0.000014320 -0.000006364 0.000016427 14 1 0.000009447 0.000028550 -0.000049301 15 6 0.000162163 0.000041213 0.000113853 16 6 -0.000032592 0.000015301 0.000012176 17 6 -0.000076884 0.000128665 0.000020685 18 1 0.000040307 -0.000037678 0.000096144 19 1 0.000039292 -0.000051634 0.000044180 20 8 0.000064670 -0.000060775 -0.000106089 21 8 0.000003876 0.000046536 -0.000247369 22 1 -0.000020238 -0.000040906 -0.000011080 23 1 0.000006941 -0.000002688 0.000027734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247369 RMS 0.000061052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770520 RMS 0.000103979 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.44D-05 DEPred=-1.40D-06 R= 1.03D+01 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 6.0000D-01 2.0485D+00 Trust test= 1.03D+01 RLast= 6.83D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00247 0.00305 0.00532 0.00763 Eigenvalues --- 0.00981 0.01384 0.01467 0.01672 0.01990 Eigenvalues --- 0.02193 0.02337 0.02403 0.02464 0.02569 Eigenvalues --- 0.04094 0.04222 0.05430 0.05887 0.05949 Eigenvalues --- 0.07480 0.07615 0.09305 0.09421 0.11122 Eigenvalues --- 0.11641 0.11843 0.13447 0.14109 0.14980 Eigenvalues --- 0.15924 0.15959 0.16012 0.16060 0.16091 Eigenvalues --- 0.19108 0.20791 0.21969 0.22011 0.23789 Eigenvalues --- 0.27872 0.31058 0.31664 0.32418 0.32761 Eigenvalues --- 0.32794 0.33161 0.33269 0.33889 0.34570 Eigenvalues --- 0.35067 0.35104 0.35132 0.35151 0.35680 Eigenvalues --- 0.36091 0.36871 0.37719 0.42279 0.43643 Eigenvalues --- 0.53694 0.55326 0.56436 Eigenvalue 1 is 5.59D-05 Eigenvector: D37 D30 D28 D29 D38 1 -0.50230 0.42556 0.42487 0.42378 -0.35953 A25 D49 D51 D50 D53 1 0.09950 -0.08215 -0.08164 -0.08156 0.08138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.94035721D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87378 0.89979 1.47479 -5.46925 3.22089 Iteration 1 RMS(Cart)= 0.02898323 RMS(Int)= 0.00062157 Iteration 2 RMS(Cart)= 0.00242834 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00008683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77349 -0.00007 0.00022 -0.00036 -0.00013 2.77335 R2 2.54168 0.00007 -0.00012 0.00010 -0.00002 2.54166 R3 2.05623 0.00001 0.00002 0.00000 0.00002 2.05625 R4 2.53865 0.00002 -0.00020 0.00013 -0.00007 2.53858 R5 2.05531 -0.00001 -0.00004 0.00000 -0.00003 2.05528 R6 2.85698 0.00002 0.00006 -0.00013 -0.00007 2.85691 R7 2.05600 -0.00002 0.00000 -0.00003 -0.00003 2.05597 R8 2.91076 0.00007 0.00047 -0.00011 0.00037 2.91113 R9 2.08306 0.00023 -0.00012 0.00024 0.00012 2.08318 R10 2.07206 0.00001 -0.00002 0.00009 0.00007 2.07212 R11 2.85816 -0.00003 0.00011 -0.00019 -0.00008 2.85808 R12 2.07116 0.00005 0.00014 0.00011 0.00024 2.07140 R13 2.08568 -0.00001 -0.00016 0.00011 -0.00005 2.08563 R14 2.05634 0.00001 0.00007 -0.00003 0.00004 2.05638 R15 4.98761 0.00019 0.01745 -0.00115 0.01630 5.00391 R16 2.50972 0.00016 -0.00017 0.00033 0.00019 2.50991 R17 2.62510 -0.00002 0.00007 -0.00022 -0.00020 2.62490 R18 2.03763 -0.00004 -0.00001 -0.00011 -0.00011 2.03752 R19 2.62704 0.00001 -0.00014 -0.00021 -0.00028 2.62676 R20 2.03908 -0.00001 0.00013 -0.00011 0.00002 2.03911 R21 2.07773 0.00011 -0.00108 0.00024 -0.00083 2.07690 R22 2.07656 0.00002 0.00118 0.00013 0.00131 2.07787 R23 2.70125 -0.00005 0.00029 -0.00021 0.00001 2.70126 R24 2.70433 0.00007 -0.00010 0.00007 -0.00001 2.70432 A1 2.10766 -0.00002 0.00011 0.00007 0.00019 2.10785 A2 2.06886 0.00001 -0.00006 0.00008 0.00003 2.06888 A3 2.10632 0.00000 -0.00009 -0.00013 -0.00022 2.10610 A4 2.10518 0.00000 0.00000 0.00010 0.00010 2.10528 A5 2.06882 -0.00003 -0.00020 -0.00002 -0.00022 2.06861 A6 2.10897 0.00003 0.00019 -0.00007 0.00013 2.10910 A7 2.10511 0.00007 0.00033 0.00002 0.00035 2.10546 A8 2.10560 -0.00003 0.00008 -0.00005 0.00002 2.10562 A9 2.07024 -0.00004 -0.00040 0.00007 -0.00034 2.06990 A10 1.95364 -0.00009 0.00041 0.00018 0.00059 1.95423 A11 1.89440 0.00003 -0.00024 0.00006 -0.00018 1.89421 A12 1.93271 0.00001 -0.00052 0.00011 -0.00041 1.93230 A13 1.91125 0.00021 0.00035 0.00007 0.00042 1.91166 A14 1.91678 -0.00001 0.00001 -0.00017 -0.00016 1.91662 A15 1.85207 -0.00015 -0.00003 -0.00026 -0.00030 1.85178 A16 1.95460 0.00004 0.00025 0.00026 0.00052 1.95512 A17 1.91738 -0.00003 -0.00006 -0.00006 -0.00011 1.91726 A18 1.91522 0.00003 0.00092 -0.00044 0.00048 1.91570 A19 1.93345 0.00006 -0.00027 0.00040 0.00013 1.93358 A20 1.88899 -0.00010 -0.00015 -0.00027 -0.00042 1.88858 A21 1.85108 0.00000 -0.00073 0.00008 -0.00066 1.85042 A22 2.10152 0.00001 0.00040 0.00008 0.00049 2.10201 A23 2.10752 0.00000 0.00002 -0.00016 -0.00014 2.10738 A24 2.07127 -0.00001 -0.00053 0.00014 -0.00039 2.07088 A25 2.73616 0.00077 0.03003 -0.00168 0.02835 2.76451 A26 1.93625 0.00004 0.00003 0.00006 -0.00004 1.93622 A27 2.31320 -0.00003 0.00047 -0.00053 -0.00001 2.31319 A28 2.03373 -0.00001 -0.00049 0.00047 0.00004 2.03377 A29 1.92845 -0.00004 0.00021 -0.00013 0.00007 1.92852 A30 2.32500 0.00002 0.00030 -0.00020 0.00009 2.32509 A31 2.02973 0.00001 -0.00048 0.00033 -0.00015 2.02957 A32 1.92541 -0.00003 -0.00048 -0.00032 -0.00081 1.92459 A33 1.91494 -0.00002 0.00010 -0.00012 0.00002 1.91496 A34 1.91375 0.00001 0.00022 0.00018 0.00045 1.91420 A35 1.91461 -0.00005 0.00004 0.00005 0.00015 1.91476 A36 1.91321 -0.00001 -0.00003 0.00015 0.00016 1.91336 A37 1.88140 0.00010 0.00016 0.00007 0.00005 1.88146 A38 1.83776 -0.00005 0.00048 -0.00004 0.00009 1.83785 A39 1.82071 0.00036 0.00967 -0.00043 0.00877 1.82948 A40 2.59177 -0.00033 0.00030 -0.00021 -0.00039 2.59138 A41 1.84057 -0.00005 0.00059 -0.00001 0.00009 1.84066 D1 0.23616 -0.00005 -0.00090 -0.00080 -0.00170 0.23446 D2 -2.92732 0.00002 -0.00093 -0.00028 -0.00121 -2.92853 D3 -2.93349 -0.00005 -0.00201 0.00007 -0.00194 -2.93543 D4 0.18622 0.00002 -0.00204 0.00059 -0.00146 0.18476 D5 0.03687 -0.00001 -0.00031 0.00005 -0.00026 0.03661 D6 3.09611 -0.00002 -0.00190 0.00086 -0.00103 3.09508 D7 -3.07606 -0.00001 0.00082 -0.00083 -0.00001 -3.07608 D8 -0.01682 -0.00001 -0.00077 -0.00002 -0.00079 -0.01760 D9 0.03365 0.00008 0.00042 0.00055 0.00097 0.03463 D10 3.10236 0.00012 0.00044 0.00109 0.00152 3.10389 D11 -3.08554 0.00001 0.00046 0.00002 0.00048 -3.08506 D12 -0.01683 0.00006 0.00047 0.00056 0.00103 -0.01580 D13 -0.51938 -0.00002 0.00115 0.00034 0.00148 -0.51790 D14 1.59212 0.00021 0.00169 0.00057 0.00226 1.59438 D15 -2.66463 0.00005 0.00122 0.00035 0.00157 -2.66306 D16 2.69364 -0.00006 0.00111 -0.00019 0.00093 2.69457 D17 -1.47804 0.00016 0.00165 0.00005 0.00171 -1.47634 D18 0.54839 0.00000 0.00119 -0.00017 0.00101 0.54941 D19 0.72985 -0.00004 -0.00229 -0.00095 -0.00324 0.72661 D20 2.88616 0.00005 -0.00250 -0.00029 -0.00280 2.88336 D21 -1.36838 0.00004 -0.00289 -0.00049 -0.00338 -1.37176 D22 -1.37187 -0.00016 -0.00250 -0.00118 -0.00368 -1.37555 D23 0.78444 -0.00008 -0.00271 -0.00052 -0.00323 0.78121 D24 2.81309 -0.00008 -0.00310 -0.00072 -0.00382 2.80927 D25 2.88410 -0.00010 -0.00266 -0.00080 -0.00347 2.88063 D26 -1.24278 -0.00001 -0.00288 -0.00015 -0.00303 -1.24580 D27 0.78588 -0.00002 -0.00327 -0.00034 -0.00361 0.78227 D28 -1.58267 -0.00005 0.07477 -0.00221 0.07255 -1.51011 D29 0.55478 -0.00001 0.07535 -0.00192 0.07343 0.62821 D30 2.62264 0.00000 0.07552 -0.00223 0.07329 2.69593 D31 -0.52272 0.00003 0.00191 0.00079 0.00270 -0.52002 D32 2.69953 0.00003 0.00343 0.00001 0.00344 2.70297 D33 -2.66996 -0.00001 0.00200 0.00038 0.00238 -2.66759 D34 0.55229 -0.00001 0.00352 -0.00040 0.00312 0.55541 D35 1.59073 0.00002 0.00312 0.00023 0.00334 1.59407 D36 -1.47021 0.00002 0.00464 -0.00055 0.00409 -1.46612 D37 0.50254 0.00007 -0.10180 0.00656 -0.09532 0.40722 D38 -2.97868 0.00000 -0.04674 0.00298 -0.04369 -3.02237 D39 -0.00110 -0.00001 -0.00002 0.00032 0.00031 -0.00079 D40 -3.13777 -0.00003 -0.00857 0.00053 -0.00802 3.13739 D41 3.13900 -0.00002 0.00501 -0.00001 0.00500 -3.13918 D42 0.00232 -0.00003 -0.00353 0.00020 -0.00332 -0.00100 D43 -0.01410 -0.00003 0.02326 -0.00147 0.02179 0.00769 D44 3.12873 -0.00002 0.01911 -0.00120 0.01792 -3.13654 D45 2.97578 -0.00008 0.00553 -0.00095 0.00464 2.98042 D46 0.01579 0.00005 -0.02321 0.00097 -0.02226 -0.00646 D47 -0.16981 -0.00007 0.01248 -0.00112 0.01141 -0.15840 D48 -3.12979 0.00006 -0.01626 0.00080 -0.01549 3.13790 D49 -2.05973 0.00000 -0.03729 0.00183 -0.03542 -2.09516 D50 2.10568 0.00008 -0.03678 0.00227 -0.03453 2.07115 D51 0.02340 0.00005 -0.03687 0.00203 -0.03484 -0.01144 D52 -0.74026 0.00001 -0.01898 0.00178 -0.01720 -0.75747 D53 2.05983 -0.00002 0.03728 -0.00185 0.03540 2.09523 D54 1.37586 -0.00003 -0.01946 0.00160 -0.01782 1.35803 D55 -2.10724 -0.00006 0.03680 -0.00204 0.03478 -2.07246 D56 -2.82415 -0.00003 -0.01933 0.00178 -0.01752 -2.84167 D57 -0.02406 -0.00006 0.03693 -0.00185 0.03508 0.01103 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.140491 0.001800 NO RMS Displacement 0.030724 0.001200 NO Predicted change in Energy=-2.788252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379003 1.314925 -0.101897 2 6 0 -2.604659 0.716423 1.218979 3 6 0 -2.362802 -0.588103 1.429515 4 6 0 -1.810873 -1.457662 0.322798 5 6 0 -2.250255 -0.966391 -1.069590 6 6 0 -2.188476 0.540376 -1.184839 7 1 0 -2.395783 2.399259 -0.191029 8 1 0 -2.952100 1.356555 2.026694 9 1 0 -2.496569 -1.024553 2.417087 10 1 0 -0.710365 -1.449054 0.386288 11 1 0 -1.635444 -1.441205 -1.842946 12 1 0 -2.064138 0.983603 -2.170864 13 1 0 -2.115297 -2.501883 0.461661 14 1 0 -3.288229 -1.285104 -1.267347 15 6 0 2.851063 1.309182 -0.327318 16 6 0 1.654283 0.733826 -0.299595 17 6 0 3.176283 -0.861098 0.125231 18 1 0 3.385531 -1.246231 1.133097 19 1 0 3.507086 -1.583453 -0.634903 20 8 0 3.853039 0.383443 -0.065650 21 8 0 1.772546 -0.622108 -0.017424 22 1 0 3.167977 2.324043 -0.506635 23 1 0 0.652007 1.105850 -0.445830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467595 0.000000 3 C 2.442744 1.343358 0.000000 4 C 2.861882 2.481911 1.511814 0.000000 5 C 2.481412 2.862694 2.530078 1.540502 0.000000 6 C 1.344987 2.445923 2.852841 2.531345 1.512431 7 H 1.088121 2.205377 3.398762 3.934714 3.481472 8 H 2.204784 1.087607 2.117921 3.482166 3.933909 9 H 3.439804 2.116163 1.087971 2.245843 3.495850 10 H 3.265311 2.995165 2.135441 1.102371 2.173432 11 H 3.343708 3.869124 3.459167 2.172900 1.096139 12 H 2.118854 3.443048 3.939821 3.498895 2.247203 13 H 3.867190 3.342229 2.158831 1.096520 2.172713 14 H 2.990838 3.264230 2.935181 2.177365 1.103665 15 C 5.234925 5.701517 5.819841 5.460011 5.634948 16 C 4.079726 4.521610 4.568840 4.146963 4.327707 17 C 5.970583 6.091317 5.697117 5.026593 5.557517 18 H 6.427643 6.304107 5.793474 5.263450 6.057411 19 H 6.582609 6.788205 6.301439 5.404970 5.806608 20 O 6.301374 6.592647 6.466537 5.968287 6.330888 21 O 4.581985 4.741337 4.381312 3.695238 4.172350 22 H 5.652532 6.235824 6.543607 6.306995 6.364048 23 H 3.057617 3.678194 3.933888 3.637053 3.620274 6 7 8 9 10 6 C 0.000000 7 H 2.118037 0.000000 8 H 3.400473 2.512970 0.000000 9 H 3.939263 4.305220 2.455522 0.000000 10 H 2.934465 4.240689 3.948133 2.737676 0.000000 11 H 2.160003 4.249248 4.953298 4.366121 2.413570 12 H 1.088189 2.456383 4.306631 5.026826 3.780152 13 H 3.460008 4.952360 4.247011 2.480234 1.757260 14 H 2.132755 3.940743 4.235806 3.777521 3.067046 15 C 5.169463 5.360618 6.262613 6.447887 4.560797 16 C 3.948148 4.380467 5.197902 5.263253 3.290436 17 C 5.697460 6.463580 6.789007 6.120504 3.939527 18 H 6.295582 6.961789 6.909312 6.024689 4.168360 19 H 6.103483 7.134625 7.579501 6.758024 4.341404 20 O 6.146308 6.567115 7.185733 6.961605 4.938314 21 O 4.289979 5.151093 5.515053 4.930937 2.647955 22 H 5.686212 5.573211 6.693963 7.200578 5.484078 23 H 2.989019 3.320670 4.377878 4.759038 3.012642 11 12 13 14 15 11 H 0.000000 12 H 2.484150 0.000000 13 H 2.581959 4.368228 0.000000 14 H 1.757095 2.731625 2.417807 0.000000 15 C 5.476358 5.259645 6.309631 6.730890 0.000000 16 C 4.234973 4.170215 5.025840 5.425961 1.328188 17 C 5.230962 6.011405 5.550331 6.626384 2.240689 18 H 5.839952 6.751831 5.682130 7.092442 2.991423 19 H 5.284432 6.323567 5.801479 6.831201 2.981999 20 O 6.050749 6.309129 6.650128 7.431409 1.389035 21 O 3.951942 4.683562 4.344928 5.254837 2.233633 22 H 6.247853 5.651678 7.220813 7.435538 1.078208 23 H 3.697547 3.219958 4.636513 4.681561 2.211614 16 17 18 19 20 16 C 0.000000 17 C 2.245160 0.000000 18 H 2.995072 1.099048 0.000000 19 H 2.985815 1.099560 1.803973 0.000000 20 O 2.238755 1.429447 2.076390 2.076635 0.000000 21 O 1.390023 1.431064 2.077246 2.077040 2.311257 22 H 2.205204 3.247222 3.934833 3.924281 2.104687 23 H 1.079048 3.250687 3.936681 3.926777 3.303485 21 22 23 21 O 0.000000 22 H 3.296417 0.000000 23 H 2.103564 2.796032 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 -2.346358 1.423769 0.098236 2 6 0 -2.656536 0.575453 1.254949 3 6 0 -2.479475 -0.754836 1.195031 4 6 0 -1.915013 -1.401563 -0.049440 5 6 0 -2.269868 -0.609466 -1.322156 6 6 0 -2.139693 0.883164 -1.115858 7 1 0 -2.313519 2.502316 0.238471 8 1 0 -3.012999 1.050029 2.166322 9 1 0 -2.676040 -1.380086 2.063422 10 1 0 -0.819120 -1.462023 0.053446 11 1 0 -1.641158 -0.943241 -2.155725 12 1 0 -1.952324 1.515188 -1.981649 13 1 0 -2.269009 -2.435048 -0.144052 14 1 0 -3.310294 -0.827099 -1.619184 15 6 0 2.883689 1.200684 0.062349 16 6 0 1.663770 0.693435 -0.073959 17 6 0 3.096627 -1.029863 0.059868 18 1 0 3.243659 -1.626560 0.971044 19 1 0 3.430875 -1.593821 -0.822889 20 8 0 3.833014 0.191296 0.158974 21 8 0 1.712069 -0.695740 -0.079079 22 1 0 3.250749 2.213285 0.111710 23 1 0 0.685656 1.137947 -0.174198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0688733 0.4642782 0.4420762 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 569.1753952619 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004087 -0.002667 -0.000739 Ang= -0.57 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=164757679. 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) = -500.532270954 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0094 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 0.000056067 0.000012568 0.000033726 2 6 0.000007406 0.000001495 -0.000032660 3 6 0.000004264 -0.000011872 0.000009834 4 6 -0.000036012 0.000023741 -0.000102812 5 6 0.000009242 0.000017604 -0.000004330 6 6 0.000045358 -0.000020344 0.000005107 7 1 -0.000000194 -0.000005244 0.000000279 8 1 -0.000003649 0.000000691 0.000002413 9 1 -0.000005159 -0.000000618 -0.000003255 10 1 0.000033202 -0.000018378 0.000140860 11 1 0.000006065 -0.000001709 0.000006973 12 1 -0.000007145 0.000000214 0.000002744 13 1 0.000009709 -0.000004744 0.000000314 14 1 -0.000014140 -0.000008935 0.000001741 15 6 0.000035214 0.000023623 -0.000007851 16 6 -0.000082331 -0.000026554 0.000022211 17 6 0.000007193 -0.000047524 0.000025531 18 1 -0.000023052 0.000021717 0.000008041 19 1 -0.000011245 0.000029928 -0.000013146 20 8 -0.000001003 -0.000013558 0.000002778 21 8 0.000002040 0.000018636 -0.000098367 22 1 -0.000013398 0.000001503 -0.000002245 23 1 -0.000018431 0.000007762 0.000002113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140860 RMS 0.000031611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538146 RMS 0.000056138 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 16 18 19 DE= 6.59D-06 DEPred=-2.79D-06 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.96D-01 DXMaxT set to 3.00D-01 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00199 0.00261 0.00518 0.00655 Eigenvalues --- 0.00969 0.01370 0.01501 0.01688 0.01991 Eigenvalues --- 0.02193 0.02334 0.02427 0.02495 0.02570 Eigenvalues --- 0.03976 0.04232 0.05398 0.05875 0.05905 Eigenvalues --- 0.07183 0.07555 0.09103 0.09437 0.10950 Eigenvalues --- 0.11630 0.11765 0.13277 0.14806 0.15922 Eigenvalues --- 0.15954 0.15998 0.16012 0.16111 0.17600 Eigenvalues --- 0.20825 0.21955 0.22022 0.23273 0.25255 Eigenvalues --- 0.28063 0.31065 0.31649 0.32465 0.32760 Eigenvalues --- 0.32845 0.33307 0.33749 0.34540 0.34843 Eigenvalues --- 0.35070 0.35104 0.35143 0.35174 0.35386 Eigenvalues --- 0.36193 0.36964 0.37712 0.42203 0.43453 Eigenvalues --- 0.53663 0.55327 0.56717 Eigenvalue 1 is 8.15D-06 Eigenvector: D37 D30 D28 D29 D38 1 0.48760 -0.42487 -0.42479 -0.42306 0.32474 R15 D49 D53 D51 D50 1 0.11927 0.10362 -0.10334 0.10315 0.10297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.30591642D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63179 1.26205 0.69910 -0.82449 -0.76846 Iteration 1 RMS(Cart)= 0.01157548 RMS(Int)= 0.00007038 Iteration 2 RMS(Cart)= 0.00024572 RMS(Int)= 0.00004502 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77335 -0.00002 0.00049 -0.00047 0.00002 2.77337 R2 2.54166 0.00000 -0.00011 0.00015 0.00005 2.54170 R3 2.05625 -0.00001 0.00001 0.00000 0.00000 2.05625 R4 2.53858 0.00000 -0.00009 0.00011 0.00002 2.53860 R5 2.05528 0.00000 0.00000 0.00001 0.00000 2.05528 R6 2.85691 -0.00002 0.00019 -0.00018 0.00001 2.85693 R7 2.05597 0.00000 0.00003 -0.00004 -0.00001 2.05595 R8 2.91113 -0.00003 -0.00006 -0.00005 -0.00011 2.91101 R9 2.08318 -0.00007 -0.00026 0.00025 -0.00002 2.08316 R10 2.07212 0.00000 -0.00011 0.00008 -0.00003 2.07209 R11 2.85808 -0.00001 0.00024 -0.00024 0.00000 2.85808 R12 2.07140 0.00000 -0.00008 0.00010 0.00002 2.07143 R13 2.08563 0.00002 -0.00011 0.00013 0.00002 2.08564 R14 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 R15 5.00391 -0.00009 -0.02229 0.00148 -0.02081 4.98311 R16 2.50991 0.00003 -0.00026 0.00027 0.00004 2.50995 R17 2.62490 0.00003 0.00029 -0.00021 0.00005 2.62494 R18 2.03752 0.00000 0.00010 -0.00011 -0.00001 2.03751 R19 2.62676 -0.00002 0.00013 -0.00020 -0.00002 2.62674 R20 2.03911 0.00002 0.00000 0.00000 0.00000 2.03911 R21 2.07690 0.00000 -0.00024 0.00026 0.00002 2.07692 R22 2.07787 -0.00001 0.00002 0.00001 0.00003 2.07790 R23 2.70126 0.00001 0.00009 -0.00016 -0.00010 2.70116 R24 2.70432 -0.00004 -0.00032 0.00023 -0.00009 2.70423 A1 2.10785 0.00000 -0.00013 0.00011 -0.00002 2.10783 A2 2.06888 0.00000 -0.00007 0.00010 0.00003 2.06891 A3 2.10610 0.00000 0.00019 -0.00019 -0.00001 2.10609 A4 2.10528 0.00000 -0.00023 0.00013 -0.00009 2.10519 A5 2.06861 0.00000 0.00005 -0.00002 0.00003 2.06864 A6 2.10910 0.00000 0.00016 -0.00010 0.00007 2.10916 A7 2.10546 -0.00003 -0.00036 0.00015 -0.00021 2.10524 A8 2.10562 0.00001 0.00021 -0.00014 0.00007 2.10569 A9 2.06990 0.00002 0.00011 0.00002 0.00013 2.07003 A10 1.95423 0.00005 -0.00056 0.00039 -0.00016 1.95407 A11 1.89421 -0.00002 -0.00040 0.00005 -0.00035 1.89386 A12 1.93230 -0.00001 0.00017 0.00014 0.00031 1.93261 A13 1.91166 -0.00010 -0.00038 -0.00013 -0.00052 1.91115 A14 1.91662 0.00001 0.00049 -0.00023 0.00026 1.91688 A15 1.85178 0.00007 0.00073 -0.00026 0.00047 1.85225 A16 1.95512 -0.00004 -0.00078 0.00041 -0.00036 1.95476 A17 1.91726 0.00001 0.00020 -0.00025 -0.00005 1.91721 A18 1.91570 0.00000 0.00060 -0.00038 0.00022 1.91592 A19 1.93358 -0.00001 -0.00031 0.00035 0.00003 1.93361 A20 1.88858 0.00004 0.00021 -0.00008 0.00013 1.88870 A21 1.85042 0.00000 0.00015 -0.00008 0.00007 1.85049 A22 2.10201 0.00001 -0.00035 0.00027 -0.00008 2.10193 A23 2.10738 -0.00001 0.00024 -0.00026 -0.00002 2.10736 A24 2.07088 -0.00001 0.00009 0.00001 0.00010 2.07097 A25 2.76451 -0.00054 0.00781 -0.00330 0.00452 2.76903 A26 1.93622 -0.00001 -0.00008 0.00019 0.00004 1.93625 A27 2.31319 -0.00001 0.00052 -0.00069 -0.00014 2.31305 A28 2.03377 0.00002 -0.00044 0.00051 0.00010 2.03387 A29 1.92852 -0.00002 0.00013 -0.00024 -0.00013 1.92839 A30 2.32509 0.00001 0.00012 -0.00018 -0.00006 2.32503 A31 2.02957 0.00001 -0.00023 0.00042 0.00019 2.02977 A32 1.92459 0.00003 0.00020 -0.00017 0.00002 1.92462 A33 1.91496 0.00001 0.00022 -0.00028 -0.00005 1.91491 A34 1.91420 -0.00001 -0.00043 0.00046 0.00005 1.91425 A35 1.91476 0.00000 -0.00015 0.00012 0.00002 1.91478 A36 1.91336 0.00000 0.00003 -0.00008 -0.00002 1.91334 A37 1.88146 -0.00002 0.00012 -0.00004 -0.00002 1.88144 A38 1.83785 0.00001 0.00018 0.00001 0.00000 1.83785 A39 1.82948 -0.00010 0.00080 -0.00093 -0.00033 1.82915 A40 2.59138 0.00006 0.00090 0.00002 0.00067 2.59205 A41 1.84066 0.00005 0.00022 0.00014 0.00012 1.84077 D1 0.23446 0.00002 0.00195 -0.00159 0.00036 0.23482 D2 -2.92853 -0.00001 0.00121 -0.00072 0.00048 -2.92805 D3 -2.93543 0.00002 0.00110 -0.00088 0.00022 -2.93521 D4 0.18476 -0.00001 0.00036 -0.00001 0.00035 0.18511 D5 0.03661 0.00000 -0.00025 0.00015 -0.00009 0.03651 D6 3.09508 0.00000 -0.00062 0.00045 -0.00017 3.09491 D7 -3.07608 0.00000 0.00062 -0.00058 0.00005 -3.07603 D8 -0.01760 0.00001 0.00025 -0.00028 -0.00003 -0.01763 D9 0.03463 -0.00003 -0.00066 0.00102 0.00035 0.03498 D10 3.10389 -0.00005 -0.00139 0.00151 0.00013 3.10401 D11 -3.08506 0.00000 0.00010 0.00013 0.00022 -3.08484 D12 -0.01580 -0.00002 -0.00063 0.00062 -0.00001 -0.01581 D13 -0.51790 0.00000 -0.00204 0.00078 -0.00125 -0.51915 D14 1.59438 -0.00010 -0.00313 0.00089 -0.00224 1.59214 D15 -2.66306 -0.00003 -0.00239 0.00069 -0.00170 -2.66476 D16 2.69457 0.00002 -0.00133 0.00030 -0.00103 2.69354 D17 -1.47634 -0.00008 -0.00243 0.00041 -0.00201 -1.47835 D18 0.54941 -0.00002 -0.00169 0.00021 -0.00148 0.54793 D19 0.72661 0.00001 0.00343 -0.00204 0.00139 0.72800 D20 2.88336 -0.00002 0.00262 -0.00149 0.00114 2.88450 D21 -1.37176 -0.00002 0.00327 -0.00195 0.00132 -1.37044 D22 -1.37555 0.00006 0.00454 -0.00226 0.00229 -1.37326 D23 0.78121 0.00004 0.00374 -0.00171 0.00203 0.78324 D24 2.80927 0.00004 0.00438 -0.00217 0.00221 2.81148 D25 2.88063 0.00003 0.00361 -0.00174 0.00187 2.88250 D26 -1.24580 0.00001 0.00280 -0.00119 0.00161 -1.24419 D27 0.78227 0.00001 0.00344 -0.00165 0.00179 0.78406 D28 -1.51011 0.00000 0.04583 -0.00506 0.04076 -1.46935 D29 0.62821 -0.00001 0.04466 -0.00464 0.04002 0.66823 D30 2.69593 -0.00002 0.04544 -0.00512 0.04032 2.73625 D31 -0.52002 0.00000 -0.00237 0.00161 -0.00076 -0.52078 D32 2.70297 0.00000 -0.00202 0.00134 -0.00068 2.70229 D33 -2.66759 0.00002 -0.00184 0.00139 -0.00045 -2.66804 D34 0.55541 0.00002 -0.00149 0.00111 -0.00037 0.55504 D35 1.59407 0.00000 -0.00197 0.00134 -0.00063 1.59344 D36 -1.46612 0.00000 -0.00162 0.00107 -0.00055 -1.46667 D37 0.40722 0.00000 -0.05010 0.00804 -0.04210 0.36513 D38 -3.02237 -0.00001 -0.04213 0.00289 -0.03921 -3.06158 D39 -0.00079 -0.00001 -0.00155 0.00198 0.00045 -0.00034 D40 3.13739 0.00000 -0.00106 0.00108 0.00005 3.13744 D41 -3.13918 0.00000 0.00001 0.00030 0.00030 -3.13887 D42 -0.00100 0.00000 0.00050 -0.00061 -0.00010 -0.00110 D43 0.00769 0.00000 0.00365 -0.00381 -0.00017 0.00752 D44 -3.13654 0.00000 0.00236 -0.00242 -0.00005 -3.13659 D45 2.98042 0.00001 0.00305 -0.00199 0.00116 2.98158 D46 -0.00646 0.00001 -0.00123 0.00073 -0.00053 -0.00699 D47 -0.15840 0.00001 0.00265 -0.00125 0.00149 -0.15691 D48 3.13790 0.00000 -0.00163 0.00146 -0.00020 3.13770 D49 -2.09516 0.00003 -0.00398 0.00377 -0.00018 -2.09534 D50 2.07115 -0.00001 -0.00427 0.00409 -0.00019 2.07096 D51 -0.01144 0.00000 -0.00430 0.00414 -0.00016 -0.01160 D52 -0.75747 0.00000 -0.00462 0.00211 -0.00250 -0.75996 D53 2.09523 -0.00002 0.00353 -0.00314 0.00037 2.09560 D54 1.35803 0.00003 -0.00462 0.00213 -0.00245 1.35558 D55 -2.07246 0.00000 0.00353 -0.00312 0.00042 -2.07204 D56 -2.84167 0.00002 -0.00471 0.00221 -0.00245 -2.84412 D57 0.01103 0.00000 0.00344 -0.00304 0.00041 0.01144 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.053692 0.001800 NO RMS Displacement 0.011557 0.001200 NO Predicted change in Energy=-2.072931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368585 1.314519 -0.105079 2 6 0 -2.585552 0.717813 1.218073 3 6 0 -2.347214 -0.587575 1.427356 4 6 0 -1.807736 -1.459650 0.316478 5 6 0 -2.258064 -0.967957 -1.072191 6 6 0 -2.190744 0.538443 -1.189115 7 1 0 -2.381484 2.398859 -0.194814 8 1 0 -2.923688 1.359842 2.028229 9 1 0 -2.474500 -1.023002 2.416227 10 1 0 -0.706687 -1.453268 0.369887 11 1 0 -1.652378 -1.446039 -1.850734 12 1 0 -2.073064 0.980511 -2.176474 13 1 0 -2.113515 -2.502988 0.458823 14 1 0 -3.299182 -1.282382 -1.260095 15 6 0 2.841199 1.310841 -0.320487 16 6 0 1.645749 0.732423 -0.298952 17 6 0 3.169831 -0.858810 0.132481 18 1 0 3.375462 -1.243990 1.141085 19 1 0 3.505917 -1.579888 -0.626570 20 8 0 3.844294 0.387499 -0.054541 21 8 0 1.766218 -0.623246 -0.016494 22 1 0 3.156266 2.326634 -0.497744 23 1 0 0.643278 1.102052 -0.449866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467605 0.000000 3 C 2.442698 1.343370 0.000000 4 C 2.861516 2.481777 1.511820 0.000000 5 C 2.481374 2.862583 2.529896 1.540442 0.000000 6 C 1.345011 2.445936 2.852774 2.530985 1.512431 7 H 1.088123 2.205404 3.398735 3.934298 3.481447 8 H 2.204812 1.087607 2.117972 3.482094 3.933740 9 H 3.439797 2.116209 1.087963 2.245925 3.495559 10 H 3.263149 2.993852 2.135180 1.102362 2.172991 11 H 3.343792 3.869192 3.459137 2.172816 1.096151 12 H 2.118861 3.443052 3.939752 3.498514 2.247264 13 H 3.867351 3.342580 2.159045 1.096502 2.172836 14 H 2.990647 3.263643 2.934518 2.177480 1.103674 15 C 5.214236 5.671726 5.794702 5.449215 5.635643 16 C 4.060948 4.495051 4.546018 4.136483 4.327695 17 C 5.954313 6.065368 5.673451 5.017075 5.561043 18 H 6.410380 6.276009 5.767309 5.252812 6.058994 19 H 6.569575 6.766693 6.281914 5.398028 5.813478 20 O 6.281861 6.562893 6.440617 5.957773 6.333376 21 O 4.567206 4.718103 4.359620 3.685592 4.174706 22 H 5.630500 6.204901 6.518198 6.296048 6.363905 23 H 3.038970 3.654450 3.914313 3.627268 3.618012 6 7 8 9 10 6 C 0.000000 7 H 2.118056 0.000000 8 H 3.400471 2.513058 0.000000 9 H 3.939177 4.305266 2.455658 0.000000 10 H 2.932546 4.238245 3.946997 2.738211 0.000000 11 H 2.160035 4.249342 4.953338 4.365982 2.413616 12 H 1.088187 2.456381 4.306621 5.026740 3.778124 13 H 3.460053 4.952489 4.247455 2.480343 1.757551 14 H 2.132857 3.940625 4.235023 3.776602 3.067096 15 C 5.164452 5.336290 6.225174 6.418184 4.550210 16 C 3.943183 4.359640 5.166157 5.237381 3.280022 17 C 5.695147 6.444891 6.756275 6.091053 3.929012 18 H 6.292023 6.942435 6.873591 5.991401 4.159626 19 H 6.103748 7.118872 7.551807 6.733063 4.330704 20 O 6.142615 6.544123 7.147654 6.929745 4.927473 21 O 4.287436 5.135012 5.487143 4.905265 2.636946 22 H 5.680328 5.546499 6.654402 7.170552 5.473833 23 H 2.982586 3.300900 4.350937 4.738236 3.004008 11 12 13 14 15 11 H 0.000000 12 H 2.484196 0.000000 13 H 2.581442 4.368203 0.000000 14 H 1.757157 2.731996 2.418753 0.000000 15 C 5.489470 5.263438 6.300937 6.731415 0.000000 16 C 4.246335 4.173273 5.017386 5.425456 1.328207 17 C 5.247064 6.016836 5.542884 6.630747 2.240662 18 H 5.854142 6.755815 5.672691 7.093519 2.991453 19 H 5.303254 6.331104 5.797259 6.840997 2.981921 20 O 6.066430 6.314221 6.641832 7.434454 1.389060 21 O 3.965882 4.688031 4.337243 5.257307 2.233538 22 H 6.259928 5.654738 7.211855 7.434983 1.078203 23 H 3.704758 3.220940 4.628384 4.678139 2.211603 16 17 18 19 20 16 C 0.000000 17 C 2.245213 0.000000 18 H 2.995299 1.099058 0.000000 19 H 2.985689 1.099576 1.804009 0.000000 20 O 2.238818 1.429392 2.076314 2.076614 0.000000 21 O 1.390012 1.431019 2.077253 2.076996 2.311158 22 H 2.205150 3.247217 3.934864 3.924253 2.104770 23 H 1.079050 3.250781 3.936987 3.926670 3.303539 21 22 23 21 O 0.000000 22 H 3.296305 0.000000 23 H 2.103678 2.795890 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 -2.334552 1.424510 0.098372 2 6 0 -2.632834 0.579926 1.260942 3 6 0 -2.459900 -0.750970 1.202161 4 6 0 -1.911816 -1.401849 -0.047462 5 6 0 -2.281351 -0.612485 -1.317623 6 6 0 -2.144456 0.880296 -1.116844 7 1 0 -2.297022 2.503311 0.235452 8 1 0 -2.977088 1.057690 2.175338 9 1 0 -2.647569 -1.373662 2.074342 10 1 0 -0.814763 -1.462565 0.041925 11 1 0 -1.664327 -0.950140 -2.158348 12 1 0 -1.966155 1.509655 -1.986480 13 1 0 -2.267909 -2.435220 -0.134969 14 1 0 -3.326122 -0.828151 -1.600533 15 6 0 2.874704 1.200522 0.056631 16 6 0 1.655661 0.691581 -0.081381 17 6 0 3.090297 -1.029742 0.059511 18 1 0 3.236262 -1.624313 0.972258 19 1 0 3.426942 -1.595177 -0.821409 20 8 0 3.825018 0.192446 0.157501 21 8 0 1.705678 -0.697530 -0.082902 22 1 0 3.240364 2.213692 0.104586 23 1 0 0.677298 1.134822 -0.184783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0659859 0.4665901 0.4442937 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 569.6080668954 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 -0.001149 0.000127 Ang= 0.19 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=164757679. 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) = -500.532269120 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0094 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 0.000032813 0.000005297 0.000030879 2 6 -0.000005710 -0.000002787 -0.000023196 3 6 0.000005730 -0.000010065 0.000003964 4 6 -0.000011667 0.000059800 -0.000123864 5 6 0.000012566 0.000017505 -0.000006018 6 6 0.000009834 -0.000011158 -0.000007169 7 1 -0.000003763 -0.000001118 -0.000001158 8 1 -0.000002096 0.000000202 0.000001160 9 1 -0.000003240 0.000002300 -0.000000464 10 1 0.000013232 -0.000077630 0.000184068 11 1 -0.000003659 0.000002591 0.000001996 12 1 -0.000002290 -0.000000360 0.000002990 13 1 0.000006411 -0.000003035 0.000002815 14 1 -0.000012376 -0.000006070 0.000001872 15 6 0.000008092 0.000007788 -0.000037021 16 6 -0.000009565 0.000021669 0.000050836 17 6 0.000023177 -0.000054635 0.000027239 18 1 -0.000033428 0.000013909 0.000000750 19 1 -0.000007167 0.000030326 -0.000007452 20 8 0.000010205 0.000021648 0.000015227 21 8 -0.000014566 -0.000006667 -0.000117666 22 1 0.000002415 -0.000000146 -0.000007585 23 1 -0.000014952 -0.000009364 0.000007798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184068 RMS 0.000036038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357853 RMS 0.000034356 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 18 19 20 DE= 1.83D-06 DEPred=-2.07D-06 R=-8.85D-01 Trust test=-8.85D-01 RLast= 9.34D-02 DXMaxT set to 1.50D-01 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00069 0.00256 0.00483 0.00643 Eigenvalues --- 0.00958 0.01300 0.01434 0.01677 0.01991 Eigenvalues --- 0.02185 0.02329 0.02410 0.02513 0.02703 Eigenvalues --- 0.04087 0.04195 0.05430 0.05883 0.05954 Eigenvalues --- 0.07276 0.07421 0.09150 0.09357 0.10927 Eigenvalues --- 0.11668 0.11883 0.13027 0.14374 0.15885 Eigenvalues --- 0.15954 0.15987 0.16013 0.16077 0.17299 Eigenvalues --- 0.20777 0.21972 0.22016 0.22937 0.24452 Eigenvalues --- 0.27853 0.31050 0.31648 0.32427 0.32503 Eigenvalues --- 0.32836 0.33153 0.33682 0.34611 0.34860 Eigenvalues --- 0.35074 0.35104 0.35130 0.35149 0.35396 Eigenvalues --- 0.36349 0.37019 0.37776 0.42232 0.43480 Eigenvalues --- 0.53661 0.55313 0.56575 Eigenvalue 1 is 3.76D-06 Eigenvector: D37 D30 D29 D28 D38 1 0.46735 -0.41177 -0.41129 -0.41021 0.26077 D53 D57 D55 D49 D51 1 -0.14832 -0.14762 -0.14670 0.14657 0.14498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.56062377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70031 -1.16021 1.06014 0.60724 -1.20748 Iteration 1 RMS(Cart)= 0.00672328 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77337 -0.00002 0.00030 -0.00032 -0.00002 2.77335 R2 2.54170 0.00001 -0.00005 0.00008 0.00002 2.54172 R3 2.05625 0.00000 -0.00001 0.00000 0.00000 2.05625 R4 2.53860 0.00000 -0.00008 0.00008 0.00000 2.53860 R5 2.05528 0.00000 -0.00001 0.00001 0.00000 2.05528 R6 2.85693 -0.00001 0.00006 -0.00009 -0.00002 2.85690 R7 2.05595 0.00000 0.00001 -0.00003 -0.00002 2.05594 R8 2.91101 0.00000 0.00006 -0.00005 0.00002 2.91103 R9 2.08316 -0.00002 -0.00021 0.00021 0.00000 2.08316 R10 2.07209 0.00000 -0.00013 0.00007 -0.00006 2.07203 R11 2.85808 -0.00001 0.00005 -0.00011 -0.00006 2.85802 R12 2.07143 0.00000 0.00003 0.00001 0.00003 2.07146 R13 2.08564 0.00001 -0.00009 0.00012 0.00003 2.08568 R14 2.05638 0.00000 0.00003 -0.00002 0.00001 2.05639 R15 4.98311 -0.00002 -0.01047 0.00280 -0.00767 4.97544 R16 2.50995 0.00001 -0.00002 0.00004 0.00003 2.50998 R17 2.62494 0.00001 0.00014 -0.00008 0.00006 2.62500 R18 2.03751 0.00000 0.00004 -0.00005 0.00000 2.03751 R19 2.62674 0.00001 0.00000 0.00003 0.00005 2.62679 R20 2.03911 0.00001 -0.00001 0.00001 0.00000 2.03911 R21 2.07692 -0.00001 0.00015 0.00006 0.00021 2.07713 R22 2.07790 -0.00002 -0.00002 -0.00028 -0.00030 2.07759 R23 2.70116 0.00003 -0.00013 0.00028 0.00012 2.70128 R24 2.70423 -0.00001 -0.00047 0.00045 -0.00002 2.70422 A1 2.10783 0.00000 0.00001 0.00000 0.00001 2.10784 A2 2.06891 0.00000 0.00000 0.00001 0.00001 2.06893 A3 2.10609 0.00000 -0.00005 0.00000 -0.00005 2.10605 A4 2.10519 0.00000 -0.00019 0.00014 -0.00005 2.10514 A5 2.06864 0.00000 0.00000 -0.00007 -0.00007 2.06857 A6 2.10916 0.00000 0.00020 -0.00007 0.00013 2.10929 A7 2.10524 -0.00001 -0.00038 0.00013 -0.00024 2.10500 A8 2.10569 0.00000 0.00028 -0.00015 0.00013 2.10582 A9 2.07003 0.00001 0.00005 0.00007 0.00012 2.07015 A10 1.95407 0.00001 0.00014 0.00002 0.00016 1.95423 A11 1.89386 0.00000 -0.00080 0.00039 -0.00042 1.89345 A12 1.93261 -0.00001 0.00046 -0.00011 0.00035 1.93296 A13 1.91115 -0.00003 -0.00132 0.00038 -0.00094 1.91021 A14 1.91688 0.00001 0.00064 -0.00021 0.00043 1.91731 A15 1.85225 0.00002 0.00087 -0.00047 0.00040 1.85265 A16 1.95476 -0.00001 -0.00066 0.00036 -0.00029 1.95446 A17 1.91721 0.00001 -0.00046 0.00011 -0.00035 1.91686 A18 1.91592 0.00000 0.00129 -0.00069 0.00060 1.91652 A19 1.93361 0.00000 -0.00039 0.00028 -0.00011 1.93350 A20 1.88870 0.00001 0.00024 -0.00005 0.00019 1.88889 A21 1.85049 0.00000 0.00005 -0.00006 0.00000 1.85049 A22 2.10193 0.00000 0.00020 -0.00001 0.00020 2.10213 A23 2.10736 0.00000 -0.00002 -0.00005 -0.00008 2.10728 A24 2.07097 0.00000 -0.00024 0.00010 -0.00014 2.07083 A25 2.76903 -0.00036 0.00075 -0.00359 -0.00285 2.76618 A26 1.93625 -0.00001 -0.00011 0.00013 -0.00003 1.93623 A27 2.31305 0.00001 0.00004 -0.00002 0.00004 2.31309 A28 2.03387 0.00000 0.00008 -0.00011 -0.00001 2.03386 A29 1.92839 0.00000 0.00002 0.00002 0.00002 1.92840 A30 2.32503 0.00001 -0.00023 0.00030 0.00008 2.32511 A31 2.02977 -0.00002 0.00022 -0.00032 -0.00009 2.02967 A32 1.92462 0.00002 -0.00012 0.00038 0.00026 1.92488 A33 1.91491 0.00001 0.00024 -0.00018 0.00006 1.91497 A34 1.91425 -0.00003 -0.00035 0.00010 -0.00023 1.91402 A35 1.91478 -0.00001 -0.00011 -0.00002 -0.00008 1.91470 A36 1.91334 0.00000 0.00016 -0.00017 0.00001 1.91335 A37 1.88144 0.00000 0.00019 -0.00013 -0.00002 1.88141 A38 1.83785 0.00000 0.00011 0.00005 0.00005 1.83790 A39 1.82915 -0.00003 0.00001 -0.00094 -0.00097 1.82818 A40 2.59205 0.00002 -0.00059 -0.00019 -0.00090 2.59115 A41 1.84077 0.00001 0.00017 0.00001 0.00006 1.84084 D1 0.23482 0.00001 0.00070 -0.00060 0.00010 0.23492 D2 -2.92805 0.00000 0.00084 -0.00014 0.00070 -2.92734 D3 -2.93521 0.00001 -0.00084 0.00019 -0.00066 -2.93587 D4 0.18511 -0.00001 -0.00070 0.00065 -0.00005 0.18506 D5 0.03651 0.00000 -0.00114 0.00029 -0.00085 0.03566 D6 3.09491 0.00000 -0.00196 0.00089 -0.00107 3.09384 D7 -3.07603 0.00000 0.00043 -0.00052 -0.00008 -3.07612 D8 -0.01763 0.00000 -0.00039 0.00008 -0.00030 -0.01794 D9 0.03498 -0.00001 0.00084 0.00006 0.00090 0.03588 D10 3.10401 -0.00002 0.00006 0.00090 0.00096 3.10498 D11 -3.08484 0.00000 0.00069 -0.00041 0.00028 -3.08456 D12 -0.01581 -0.00001 -0.00009 0.00043 0.00035 -0.01546 D13 -0.51915 0.00000 -0.00188 0.00074 -0.00114 -0.52029 D14 1.59214 -0.00003 -0.00397 0.00148 -0.00249 1.58965 D15 -2.66476 -0.00001 -0.00314 0.00108 -0.00206 -2.66682 D16 2.69354 0.00001 -0.00112 -0.00008 -0.00120 2.69234 D17 -1.47835 -0.00003 -0.00322 0.00066 -0.00256 -1.48091 D18 0.54793 -0.00001 -0.00238 0.00026 -0.00212 0.54581 D19 0.72800 0.00000 0.00122 -0.00092 0.00031 0.72831 D20 2.88450 -0.00001 -0.00007 -0.00022 -0.00029 2.88421 D21 -1.37044 0.00000 0.00048 -0.00062 -0.00015 -1.37059 D22 -1.37326 0.00002 0.00303 -0.00167 0.00136 -1.37190 D23 0.78324 0.00001 0.00173 -0.00097 0.00076 0.78400 D24 2.81148 0.00001 0.00228 -0.00138 0.00091 2.81239 D25 2.88250 0.00001 0.00237 -0.00120 0.00118 2.88367 D26 -1.24419 0.00000 0.00107 -0.00050 0.00057 -1.24361 D27 0.78406 0.00000 0.00162 -0.00090 0.00072 0.78478 D28 -1.46935 -0.00001 0.01108 -0.00462 0.00645 -1.46290 D29 0.66823 -0.00002 0.00992 -0.00412 0.00580 0.67404 D30 2.73625 -0.00001 0.01048 -0.00444 0.00604 2.74230 D31 -0.52078 0.00000 0.00029 0.00041 0.00069 -0.52009 D32 2.70229 0.00000 0.00108 -0.00017 0.00091 2.70320 D33 -2.66804 0.00000 0.00163 -0.00020 0.00143 -2.66661 D34 0.55504 0.00000 0.00243 -0.00078 0.00164 0.55668 D35 1.59344 0.00000 0.00165 -0.00026 0.00139 1.59483 D36 -1.46667 0.00000 0.00244 -0.00084 0.00160 -1.46507 D37 0.36513 0.00001 -0.01069 0.00668 -0.00402 0.36110 D38 -3.06158 0.00000 -0.01496 -0.00079 -0.01574 -3.07732 D39 -0.00034 -0.00002 -0.00151 0.00058 -0.00090 -0.00124 D40 3.13744 -0.00001 -0.00041 0.00094 0.00058 3.13802 D41 -3.13887 -0.00001 -0.00149 -0.00051 -0.00200 -3.14088 D42 -0.00110 0.00001 -0.00039 -0.00014 -0.00052 -0.00162 D43 0.00752 0.00002 -0.00089 -0.00368 -0.00459 0.00293 D44 -3.13659 0.00001 -0.00091 -0.00279 -0.00368 -3.14027 D45 2.98158 0.00002 0.00065 -0.00120 -0.00041 2.98117 D46 -0.00699 0.00002 0.00324 0.00278 0.00599 -0.00100 D47 -0.15691 0.00000 -0.00024 -0.00150 -0.00162 -0.15853 D48 3.13770 0.00001 0.00235 0.00248 0.00478 -3.14070 D49 -2.09534 0.00002 0.00303 0.00534 0.00840 -2.08694 D50 2.07096 -0.00001 0.00310 0.00499 0.00809 2.07906 D51 -0.01160 -0.00001 0.00286 0.00528 0.00814 -0.00346 D52 -0.75996 0.00001 0.00072 0.00236 0.00311 -0.75685 D53 2.09560 -0.00001 -0.00351 -0.00521 -0.00874 2.08686 D54 1.35558 0.00002 0.00045 0.00280 0.00329 1.35887 D55 -2.07204 0.00000 -0.00378 -0.00477 -0.00855 -2.08060 D56 -2.84412 0.00001 0.00052 0.00260 0.00318 -2.84094 D57 0.01144 -0.00001 -0.00371 -0.00497 -0.00866 0.00278 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.028817 0.001800 NO RMS Displacement 0.006733 0.001200 NO Predicted change in Energy=-7.801994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357499 1.314436 -0.104460 2 6 0 -2.575777 0.718046 1.218606 3 6 0 -2.343070 -0.588511 1.426926 4 6 0 -1.807574 -1.461835 0.315120 5 6 0 -2.257312 -0.968044 -1.073005 6 6 0 -2.184371 0.538126 -1.189106 7 1 0 -2.366235 2.398850 -0.193763 8 1 0 -2.910739 1.361127 2.029247 9 1 0 -2.472097 -1.024215 2.415440 10 1 0 -0.706445 -1.457862 0.367061 11 1 0 -1.653478 -1.447858 -1.851947 12 1 0 -2.066725 0.980222 -2.176465 13 1 0 -2.115835 -2.504421 0.457364 14 1 0 -3.299596 -1.278668 -1.260872 15 6 0 2.831471 1.311963 -0.320748 16 6 0 1.637300 0.730870 -0.299114 17 6 0 3.164797 -0.856721 0.133996 18 1 0 3.368044 -1.236054 1.145418 19 1 0 3.504905 -1.580781 -0.620178 20 8 0 3.836853 0.390277 -0.057543 21 8 0 1.761097 -0.625317 -0.020489 22 1 0 3.144236 2.328597 -0.497244 23 1 0 0.633874 1.098413 -0.448763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467594 0.000000 3 C 2.442654 1.343369 0.000000 4 C 2.861144 2.481592 1.511807 0.000000 5 C 2.481497 2.862831 2.530031 1.540450 0.000000 6 C 1.345023 2.445946 2.852740 2.530715 1.512398 7 H 1.088121 2.205402 3.398750 3.933949 3.481509 8 H 2.204759 1.087608 2.118048 3.481999 3.933951 9 H 3.439814 2.116278 1.087955 2.245984 3.495503 10 H 3.260973 2.992341 2.134859 1.102360 2.172303 11 H 3.343594 3.869117 3.459049 2.172584 1.096169 12 H 2.118833 3.443019 3.939761 3.498399 2.247151 13 H 3.867521 3.342952 2.159258 1.096469 2.173132 14 H 2.991491 3.264750 2.935220 2.177942 1.103692 15 C 5.193476 5.653377 5.782909 5.442336 5.626725 16 C 4.041888 4.478131 4.534680 4.129455 4.318937 17 C 5.938564 6.050658 5.663939 5.012329 5.555945 18 H 6.391325 6.257226 5.754597 5.246656 6.052922 19 H 6.558660 6.755769 6.274874 5.395494 5.812370 20 O 6.263088 6.546588 6.430640 5.952206 6.325745 21 O 4.553299 4.706215 4.352075 3.680735 4.168078 22 H 5.608199 6.185189 6.505573 6.288699 6.354216 23 H 3.018861 3.636847 3.902066 3.619261 3.608168 6 7 8 9 10 6 C 0.000000 7 H 2.118036 0.000000 8 H 3.400403 2.512992 0.000000 9 H 3.939093 4.305406 2.455892 0.000000 10 H 2.930852 4.235995 3.945690 2.738874 0.000000 11 H 2.159939 4.249089 4.953258 4.365799 2.412668 12 H 1.088194 2.456282 4.306444 5.026697 3.776790 13 H 3.460153 4.952650 4.247958 2.480321 1.757788 14 H 2.132983 3.941323 4.236108 3.776873 3.067036 15 C 5.148936 5.311647 6.204665 6.408766 4.545532 16 C 3.928665 4.338380 5.148120 5.228410 3.275283 17 C 5.684171 6.426390 6.739656 6.083389 3.924565 18 H 6.279095 6.920108 6.851979 5.980392 4.154095 19 H 6.097648 7.105602 7.538883 6.726760 4.327265 20 O 6.128412 6.521597 7.129323 6.922376 4.923156 21 O 4.276212 5.119617 5.474799 4.900286 2.632887 22 H 5.663790 5.519269 6.631884 7.160187 5.469190 23 H 2.967244 3.279758 4.332878 4.728241 2.999427 11 12 13 14 15 11 H 0.000000 12 H 2.484282 0.000000 13 H 2.581282 4.368318 0.000000 14 H 1.757185 2.731458 2.419938 0.000000 15 C 5.484154 5.248434 6.296513 6.721992 0.000000 16 C 4.241152 4.160099 5.012523 5.416287 1.328225 17 C 5.244921 6.006781 5.541170 6.626619 2.240778 18 H 5.851901 6.744146 5.670547 7.088686 2.988301 19 H 5.305077 6.326438 5.797148 6.841271 2.985153 20 O 6.061548 6.300008 6.639195 7.427132 1.389091 21 O 3.961078 4.677415 4.334741 5.251289 2.233586 22 H 6.254190 5.638441 7.206781 7.424181 1.078202 23 H 3.699243 3.208140 4.621945 4.667142 2.211657 16 17 18 19 20 16 C 0.000000 17 C 2.245279 0.000000 18 H 2.991812 1.099171 0.000000 19 H 2.989107 1.099416 1.804133 0.000000 20 O 2.238838 1.429458 2.076499 2.076492 0.000000 21 O 1.390036 1.431009 2.077165 2.076873 2.311183 22 H 2.205185 3.247328 3.931306 3.927904 2.104790 23 H 1.079048 3.250804 3.932790 3.930684 3.303572 21 22 23 21 O 0.000000 22 H 3.296358 0.000000 23 H 2.103638 2.796001 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 -2.321848 1.425675 0.098039 2 6 0 -2.622096 0.583322 1.261708 3 6 0 -2.455892 -0.748449 1.203379 4 6 0 -1.912354 -1.402314 -0.046657 5 6 0 -2.280602 -0.612475 -1.316907 6 6 0 -2.136910 0.879782 -1.117232 7 1 0 -2.279287 2.504402 0.234218 8 1 0 -2.962748 1.063387 2.176249 9 1 0 -2.645793 -1.369901 2.075950 10 1 0 -0.815313 -1.465869 0.040867 11 1 0 -1.665778 -0.953304 -2.157986 12 1 0 -1.958138 1.507833 -1.987726 13 1 0 -2.271740 -2.434627 -0.132768 14 1 0 -3.326554 -0.823899 -1.598722 15 6 0 2.866536 1.199771 0.055233 16 6 0 1.648228 0.688947 -0.082476 17 6 0 3.084944 -1.030323 0.063251 18 1 0 3.228192 -1.618503 0.980694 19 1 0 3.424785 -1.601360 -0.812614 20 8 0 3.818494 0.193115 0.155204 21 8 0 1.700564 -0.700100 -0.085845 22 1 0 3.230739 2.213491 0.102638 23 1 0 0.669130 1.130602 -0.185694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0650479 0.4685909 0.4461078 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 569.9961203167 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000581 -0.000131 0.000319 Ang= 0.08 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=164757679. 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) = -500.532269750 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0094 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 -0.000017622 -0.000003596 0.000028687 2 6 -0.000021130 -0.000000522 -0.000006013 3 6 -0.000013142 -0.000008046 -0.000010611 4 6 0.000039081 0.000106348 -0.000155144 5 6 0.000017323 -0.000001795 0.000008892 6 6 -0.000031767 0.000002790 -0.000045348 7 1 -0.000005403 0.000004342 -0.000002594 8 1 -0.000002150 -0.000005809 0.000004324 9 1 0.000010682 0.000010538 0.000006188 10 1 0.000003549 -0.000137660 0.000217202 11 1 -0.000021075 0.000010669 -0.000004672 12 1 0.000017211 0.000003492 0.000006941 13 1 -0.000003192 -0.000005861 -0.000002548 14 1 -0.000006667 -0.000001445 0.000022914 15 6 -0.000018439 -0.000034457 0.000036225 16 6 0.000030344 0.000044434 0.000021249 17 6 0.000006757 0.000019935 0.000025331 18 1 0.000004952 0.000004016 0.000013457 19 1 -0.000003470 0.000007974 0.000013885 20 8 0.000024931 -0.000023158 -0.000049882 21 8 -0.000007854 0.000014052 -0.000122972 22 1 0.000000854 0.000003646 0.000012059 23 1 -0.000003773 -0.000009887 -0.000017569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217202 RMS 0.000044686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072422 RMS 0.000021278 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 18 19 20 21 DE= -6.30D-07 DEPred=-7.80D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 3.24D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00018 0.00246 0.00484 0.00581 Eigenvalues --- 0.00784 0.01278 0.01424 0.01677 0.01987 Eigenvalues --- 0.02186 0.02323 0.02396 0.02514 0.02753 Eigenvalues --- 0.03903 0.04231 0.05381 0.05868 0.05962 Eigenvalues --- 0.07178 0.07400 0.09119 0.09286 0.10850 Eigenvalues --- 0.11274 0.11954 0.12108 0.12742 0.15849 Eigenvalues --- 0.15951 0.15989 0.16014 0.16086 0.17447 Eigenvalues --- 0.20696 0.21956 0.21994 0.23353 0.25308 Eigenvalues --- 0.28094 0.31027 0.31610 0.32264 0.32383 Eigenvalues --- 0.32855 0.33107 0.33563 0.34594 0.34803 Eigenvalues --- 0.35016 0.35092 0.35107 0.35153 0.35250 Eigenvalues --- 0.36743 0.37119 0.37724 0.42268 0.43541 Eigenvalues --- 0.53748 0.55074 0.55820 Eigenvalue 1 is 4.77D-06 Eigenvector: D37 D29 D30 D28 D38 1 0.43982 -0.38692 -0.38686 -0.38622 0.20897 D53 D49 D57 D55 D51 1 -0.19660 0.19506 -0.19505 -0.19276 0.19256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.50100199D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53526 9.52855 -8.48660 -1.23542 0.65821 Iteration 1 RMS(Cart)= 0.04266396 RMS(Int)= 0.00070078 Iteration 2 RMS(Cart)= 0.00122475 RMS(Int)= 0.00013663 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00013663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77335 -0.00001 -0.00030 0.00046 0.00015 2.77350 R2 2.54172 0.00002 0.00035 -0.00045 -0.00010 2.54163 R3 2.05625 0.00000 0.00003 -0.00006 -0.00003 2.05622 R4 2.53860 -0.00001 0.00012 -0.00011 0.00001 2.53861 R5 2.05528 0.00000 0.00000 0.00001 0.00001 2.05529 R6 2.85690 0.00001 -0.00012 0.00029 0.00017 2.85707 R7 2.05594 0.00000 -0.00014 0.00016 0.00002 2.05596 R8 2.91103 0.00001 -0.00040 0.00016 -0.00024 2.91079 R9 2.08316 0.00004 0.00020 -0.00045 -0.00025 2.08291 R10 2.07203 0.00001 -0.00006 -0.00013 -0.00019 2.07183 R11 2.85802 0.00001 -0.00025 0.00056 0.00032 2.85833 R12 2.07146 -0.00001 0.00032 -0.00042 -0.00010 2.07136 R13 2.08568 0.00000 0.00015 -0.00009 0.00006 2.08574 R14 2.05639 0.00000 0.00000 -0.00005 -0.00004 2.05635 R15 4.97544 0.00005 -0.09522 0.06223 -0.03299 4.94244 R16 2.50998 -0.00001 0.00057 -0.00092 -0.00021 2.50977 R17 2.62500 0.00000 -0.00002 0.00050 0.00059 2.62559 R18 2.03751 0.00000 -0.00022 0.00037 0.00015 2.03765 R19 2.62679 0.00001 -0.00039 0.00112 0.00072 2.62751 R20 2.03911 0.00000 0.00006 -0.00013 -0.00007 2.03904 R21 2.07713 0.00001 -0.00016 0.00150 0.00134 2.07847 R22 2.07759 -0.00002 0.00091 -0.00355 -0.00264 2.07496 R23 2.70128 -0.00002 -0.00084 0.00157 0.00064 2.70193 R24 2.70422 0.00002 -0.00033 0.00089 0.00043 2.70464 A1 2.10784 0.00000 0.00004 -0.00021 -0.00017 2.10767 A2 2.06893 0.00000 0.00019 -0.00027 -0.00008 2.06885 A3 2.10605 0.00000 -0.00025 0.00048 0.00024 2.10629 A4 2.10514 0.00000 -0.00034 0.00014 -0.00021 2.10493 A5 2.06857 0.00000 0.00001 -0.00013 -0.00012 2.06844 A6 2.10929 -0.00001 0.00036 -0.00001 0.00035 2.10964 A7 2.10500 0.00003 -0.00084 0.00017 -0.00067 2.10433 A8 2.10582 -0.00002 0.00031 -0.00009 0.00023 2.10604 A9 2.07015 -0.00001 0.00048 -0.00004 0.00044 2.07059 A10 1.95423 -0.00004 -0.00018 -0.00018 -0.00036 1.95388 A11 1.89345 0.00002 -0.00178 0.00060 -0.00118 1.89226 A12 1.93296 0.00000 0.00131 -0.00035 0.00095 1.93391 A13 1.91021 0.00007 -0.00246 -0.00007 -0.00253 1.90768 A14 1.91731 0.00000 0.00115 0.00048 0.00163 1.91894 A15 1.85265 -0.00005 0.00197 -0.00051 0.00147 1.85413 A16 1.95446 0.00003 -0.00128 0.00012 -0.00116 1.95330 A17 1.91686 0.00000 -0.00052 0.00043 -0.00009 1.91677 A18 1.91652 -0.00002 0.00119 -0.00071 0.00048 1.91700 A19 1.93350 -0.00001 0.00042 -0.00068 -0.00026 1.93323 A20 1.88889 -0.00002 0.00027 0.00060 0.00087 1.88976 A21 1.85049 0.00001 0.00002 0.00025 0.00027 1.85076 A22 2.10213 -0.00002 0.00007 -0.00008 -0.00001 2.10212 A23 2.10728 0.00000 -0.00034 0.00047 0.00013 2.10741 A24 2.07083 0.00002 0.00025 -0.00029 -0.00004 2.07079 A25 2.76618 -0.00007 0.03153 -0.03970 -0.00817 2.75802 A26 1.93623 0.00002 0.00038 -0.00016 -0.00003 1.93620 A27 2.31309 -0.00001 -0.00127 0.00225 0.00109 2.31418 A28 2.03386 -0.00001 0.00089 -0.00207 -0.00108 2.03278 A29 1.92840 -0.00001 -0.00089 0.00112 -0.00011 1.92830 A30 2.32511 0.00001 -0.00041 0.00123 0.00098 2.32609 A31 2.02967 0.00000 0.00128 -0.00233 -0.00090 2.02878 A32 1.92488 0.00000 -0.00040 0.00252 0.00208 1.92696 A33 1.91497 -0.00001 -0.00063 0.00058 0.00007 1.91504 A34 1.91402 0.00001 0.00088 -0.00203 -0.00100 1.91302 A35 1.91470 -0.00001 0.00023 -0.00108 -0.00058 1.91412 A36 1.91335 -0.00001 -0.00013 -0.00009 -0.00005 1.91330 A37 1.88141 0.00002 0.00006 0.00004 -0.00059 1.88082 A38 1.83790 -0.00002 -0.00025 0.00008 -0.00080 1.83709 A39 1.82818 0.00007 0.00219 -0.01385 -0.01132 1.81685 A40 2.59115 -0.00006 0.00206 -0.00083 0.00126 2.59241 A41 1.84084 -0.00001 0.00049 -0.00077 -0.00085 1.83999 D1 0.23492 0.00000 0.00032 0.00136 0.00168 0.23660 D2 -2.92734 0.00001 0.00152 0.00111 0.00263 -2.92471 D3 -2.93587 -0.00001 -0.00054 0.00186 0.00131 -2.93456 D4 0.18506 0.00000 0.00066 0.00160 0.00226 0.18732 D5 0.03566 -0.00001 -0.00129 0.00013 -0.00116 0.03450 D6 3.09384 -0.00001 -0.00156 0.00151 -0.00005 3.09380 D7 -3.07612 0.00000 -0.00041 -0.00036 -0.00078 -3.07689 D8 -0.01794 0.00000 -0.00068 0.00102 0.00034 -0.01760 D9 0.03588 0.00001 0.00297 -0.00218 0.00079 0.03666 D10 3.10498 0.00002 0.00222 -0.00150 0.00072 3.10570 D11 -3.08456 0.00000 0.00174 -0.00192 -0.00018 -3.08474 D12 -0.01546 0.00001 0.00100 -0.00124 -0.00025 -0.01571 D13 -0.52029 -0.00001 -0.00516 0.00159 -0.00358 -0.52387 D14 1.58965 0.00007 -0.00954 0.00179 -0.00775 1.58191 D15 -2.66682 0.00002 -0.00747 0.00134 -0.00613 -2.67295 D16 2.69234 -0.00001 -0.00443 0.00093 -0.00350 2.68883 D17 -1.48091 0.00006 -0.00881 0.00114 -0.00767 -1.48858 D18 0.54581 0.00001 -0.00674 0.00068 -0.00606 0.53975 D19 0.72831 0.00001 0.00381 -0.00014 0.00367 0.73198 D20 2.88421 0.00002 0.00308 -0.00062 0.00246 2.88667 D21 -1.37059 0.00002 0.00350 -0.00049 0.00301 -1.36758 D22 -1.37190 -0.00004 0.00782 -0.00074 0.00708 -1.36482 D23 0.78400 -0.00002 0.00709 -0.00122 0.00587 0.78987 D24 2.81239 -0.00003 0.00751 -0.00109 0.00642 2.81881 D25 2.88367 -0.00002 0.00620 -0.00036 0.00583 2.88951 D26 -1.24361 0.00000 0.00547 -0.00085 0.00462 -1.23899 D27 0.78478 -0.00001 0.00589 -0.00072 0.00517 0.78995 D28 -1.46290 -0.00002 0.21185 -0.13108 0.08076 -1.38214 D29 0.67404 -0.00002 0.20898 -0.13096 0.07802 0.75205 D30 2.74230 -0.00001 0.21016 -0.13071 0.07945 2.82175 D31 -0.52009 -0.00001 -0.00071 -0.00072 -0.00143 -0.52152 D32 2.70320 0.00000 -0.00042 -0.00211 -0.00253 2.70066 D33 -2.66661 -0.00002 0.00057 -0.00087 -0.00030 -2.66691 D34 0.55668 -0.00002 0.00086 -0.00226 -0.00140 0.55528 D35 1.59483 -0.00002 0.00015 -0.00114 -0.00098 1.59385 D36 -1.46507 -0.00002 0.00045 -0.00253 -0.00208 -1.46715 D37 0.36110 0.00002 -0.22444 0.14721 -0.07721 0.28389 D38 -3.07732 0.00000 -0.18891 0.04797 -0.14096 3.06490 D39 -0.00124 0.00001 0.00450 -0.00754 -0.00293 -0.00417 D40 3.13802 0.00001 -0.00271 0.01055 0.00800 -3.13716 D41 -3.14088 0.00000 0.00503 -0.01763 -0.01262 3.12969 D42 -0.00162 0.00000 -0.00219 0.00046 -0.00168 -0.00330 D43 0.00293 -0.00002 0.00817 -0.04722 -0.03910 -0.03617 D44 -3.14027 -0.00001 0.00773 -0.03890 -0.03114 3.11178 D45 2.98117 -0.00002 0.00385 0.00657 0.01084 2.99201 D46 -0.00100 0.00000 -0.01516 0.05892 0.04365 0.04265 D47 -0.15853 -0.00002 0.00972 -0.00814 0.00196 -0.15656 D48 -3.14070 0.00000 -0.00929 0.04421 0.03477 -3.10593 D49 -2.08694 0.00001 -0.01799 0.08418 0.06632 -2.02062 D50 2.07906 0.00002 -0.01724 0.08138 0.06407 2.14313 D51 -0.00346 0.00002 -0.01724 0.08207 0.06481 0.06134 D52 -0.75685 0.00000 -0.01620 0.01375 -0.00241 -0.75927 D53 2.08686 -0.00001 0.01959 -0.08691 -0.06742 2.01944 D54 1.35887 0.00000 -0.01621 0.01552 -0.00050 1.35837 D55 -2.08060 -0.00001 0.01958 -0.08514 -0.06552 -2.14611 D56 -2.84094 0.00000 -0.01598 0.01419 -0.00157 -2.84251 D57 0.00278 -0.00002 0.01981 -0.08647 -0.06659 -0.06381 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.163495 0.001800 NO RMS Displacement 0.042502 0.001200 NO Predicted change in Energy=-1.887592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302321 1.314574 -0.101199 2 6 0 -2.514563 0.716092 1.221994 3 6 0 -2.307862 -0.596420 1.420077 4 6 0 -1.807087 -1.474256 0.295592 5 6 0 -2.269655 -0.964572 -1.082397 6 6 0 -2.164205 0.540310 -1.192246 7 1 0 -2.287039 2.399365 -0.184654 8 1 0 -2.824221 1.362061 2.040372 9 1 0 -2.432692 -1.034970 2.407885 10 1 0 -0.705418 -1.487358 0.328190 11 1 0 -1.689569 -1.453583 -1.873498 12 1 0 -2.051155 0.984708 -2.179083 13 1 0 -2.130303 -2.512132 0.438299 14 1 0 -3.321597 -1.251264 -1.253965 15 6 0 2.780612 1.315204 -0.326344 16 6 0 1.595500 0.716273 -0.300376 17 6 0 3.145415 -0.841531 0.159185 18 1 0 3.329845 -1.166232 1.193734 19 1 0 3.513966 -1.594546 -0.549890 20 8 0 3.801841 0.406095 -0.079263 21 8 0 1.742096 -0.641360 -0.038448 22 1 0 3.078547 2.336216 -0.503703 23 1 0 0.585685 1.067967 -0.444779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467675 0.000000 3 C 2.442583 1.343372 0.000000 4 C 2.860117 2.481202 1.511898 0.000000 5 C 2.481596 2.862661 2.529698 1.540325 0.000000 6 C 1.344970 2.445855 2.852547 2.529757 1.512565 7 H 1.088103 2.205411 3.398576 3.932674 3.481711 8 H 2.204759 1.087615 2.118263 3.481883 3.933503 9 H 3.439892 2.116425 1.087968 2.246360 3.494797 10 H 3.253506 2.987823 2.133967 1.102230 2.170230 11 H 3.343531 3.869131 3.458996 2.172370 1.096117 12 H 2.118843 3.442997 3.939520 3.497154 2.247255 13 H 3.868376 3.344139 2.159947 1.096368 2.174139 14 H 2.991875 3.263765 2.933765 2.178208 1.103725 15 C 5.087917 5.549340 5.709366 5.405079 5.592333 16 C 3.948499 4.382948 4.463111 4.090379 4.286750 17 C 5.864675 5.965829 5.602514 4.994620 5.556946 18 H 6.289081 6.140118 5.670949 5.223946 6.047796 19 H 6.518703 6.694907 6.226613 5.389148 5.842149 20 O 6.171434 6.456495 6.370362 5.927588 6.304607 21 O 4.492985 4.642255 4.304819 3.660874 4.157937 22 H 5.491767 6.073362 6.427650 6.247239 6.311367 23 H 2.918807 3.537441 3.823674 3.568810 3.562406 6 7 8 9 10 6 C 0.000000 7 H 2.118116 0.000000 8 H 3.400106 2.513028 0.000000 9 H 3.938850 4.305477 2.456444 0.000000 10 H 2.924247 4.227429 3.942092 2.741033 0.000000 11 H 2.159859 4.249043 4.953147 4.365513 2.411871 12 H 1.088171 2.456550 4.306255 5.026425 3.769421 13 H 3.460813 4.953326 4.249416 2.480467 1.758575 14 H 2.133799 3.942185 4.234325 3.774398 3.066488 15 C 5.079514 5.184262 6.084217 6.338601 4.520528 16 C 3.868046 4.233238 5.042825 5.160219 3.247354 17 C 5.650479 6.335077 6.635604 6.017420 3.908270 18 H 6.228143 6.794323 6.706832 5.890520 4.139521 19 H 6.100152 7.052403 7.458123 6.665155 4.311115 20 O 6.070456 6.407706 7.022209 6.865272 4.905768 21 O 4.241082 5.049882 5.402447 4.854722 2.615427 22 H 5.584427 5.375435 6.501075 7.086325 5.443360 23 H 2.898106 3.176921 4.229648 4.655172 2.965487 11 12 13 14 15 11 H 0.000000 12 H 2.483826 0.000000 13 H 2.580538 4.368621 0.000000 14 H 1.757347 2.733027 2.423371 0.000000 15 C 5.481093 5.185349 6.272980 6.684623 0.000000 16 C 4.239654 4.110923 4.984963 5.381299 1.328112 17 C 5.280481 5.983894 5.540940 6.632278 2.240608 18 H 5.889397 6.705043 5.674095 7.088028 2.961388 19 H 5.371088 6.346447 5.803125 6.880296 3.009057 20 O 6.069041 6.245126 6.631308 7.407437 1.389401 21 O 3.975354 4.649211 4.326956 5.243133 2.233728 22 H 6.242904 5.563031 7.178160 7.375280 1.078280 23 H 3.684593 3.157161 4.579686 4.615242 2.211981 16 17 18 19 20 16 C 0.000000 17 C 2.245036 0.000000 18 H 2.963805 1.099880 0.000000 19 H 3.013744 1.098020 1.804876 0.000000 20 O 2.238982 1.429798 2.077381 2.075313 0.000000 21 O 1.390418 1.431235 2.077188 2.075972 2.311142 22 H 2.205672 3.246840 3.900204 3.955075 2.104441 23 H 1.079013 3.250104 3.899588 3.959148 3.303837 21 22 23 21 O 0.000000 22 H 3.296745 0.000000 23 H 2.103376 2.797552 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 -2.259876 1.430313 0.113933 2 6 0 -2.554072 0.586395 1.278116 3 6 0 -2.418692 -0.748246 1.207033 4 6 0 -1.915319 -1.403703 -0.058996 5 6 0 -2.296633 -0.598085 -1.315252 6 6 0 -2.114842 0.889261 -1.108840 7 1 0 -2.189272 2.506692 0.256735 8 1 0 -2.865389 1.067334 2.202609 9 1 0 -2.604374 -1.372066 2.078839 10 1 0 -0.817774 -1.484023 0.003077 11 1 0 -1.709009 -0.946149 -2.172587 12 1 0 -1.940676 1.519248 -1.978839 13 1 0 -2.293408 -2.429352 -0.143359 14 1 0 -3.353269 -0.785060 -1.573648 15 6 0 2.822196 1.196271 0.045654 16 6 0 1.609678 0.671086 -0.087993 17 6 0 3.063258 -1.030964 0.086117 18 1 0 3.189783 -1.570165 1.036375 19 1 0 3.423788 -1.642135 -0.751819 20 8 0 3.787832 0.200856 0.130101 21 8 0 1.680317 -0.717396 -0.107745 22 1 0 3.175652 2.213925 0.091891 23 1 0 0.624562 1.100109 -0.186763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0590743 0.4782998 0.4550048 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 571.8500174238 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000859 -0.002015 0.001360 Ang= -0.30 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=164757679. 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) = -500.532257613 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0094 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 -0.000241846 -0.000032553 0.000156027 2 6 -0.000088839 0.000050109 0.000017656 3 6 -0.000030959 -0.000051566 -0.000040455 4 6 0.000181786 0.000332198 -0.000208143 5 6 -0.000056372 0.000009241 0.000070852 6 6 -0.000206913 -0.000124245 -0.000189887 7 1 -0.000027380 0.000036868 -0.000028570 8 1 0.000032613 -0.000018082 0.000014200 9 1 0.000020183 0.000027773 -0.000010383 10 1 0.000043530 -0.000347053 0.000373146 11 1 -0.000021703 -0.000005091 -0.000029851 12 1 0.000012637 0.000019180 -0.000000496 13 1 -0.000041093 -0.000004285 -0.000045779 14 1 -0.000000098 0.000061317 -0.000002388 15 6 0.000309522 -0.000032148 0.000354235 16 6 -0.000034217 -0.000115103 0.000028951 17 6 -0.000277925 0.000607494 -0.000127791 18 1 0.000156909 -0.000080798 0.000223591 19 1 0.000051604 -0.000174170 0.000108871 20 8 -0.000038169 -0.000348671 -0.000356833 21 8 0.000301638 0.000108690 -0.000250287 22 1 -0.000126472 -0.000003281 0.000076406 23 1 0.000081563 0.000084177 -0.000133074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607494 RMS 0.000168597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633955 RMS 0.000224579 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 18 19 20 21 22 DE= 1.21D-05 DEPred=-1.89D-05 R=-6.43D-01 Trust test=-6.43D-01 RLast= 2.80D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00003 0.00253 0.00407 0.00657 Eigenvalues --- 0.00738 0.01339 0.01433 0.01704 0.01987 Eigenvalues --- 0.02159 0.02324 0.02388 0.02506 0.02918 Eigenvalues --- 0.03873 0.04367 0.05414 0.05872 0.06030 Eigenvalues --- 0.07359 0.07488 0.09129 0.09302 0.10723 Eigenvalues --- 0.11364 0.12075 0.12330 0.13395 0.15701 Eigenvalues --- 0.15952 0.15987 0.16012 0.16092 0.17535 Eigenvalues --- 0.20633 0.21835 0.21973 0.23530 0.26890 Eigenvalues --- 0.29034 0.31021 0.31583 0.31771 0.32440 Eigenvalues --- 0.32883 0.33132 0.33677 0.34392 0.34668 Eigenvalues --- 0.35061 0.35105 0.35127 0.35152 0.35774 Eigenvalues --- 0.36749 0.37643 0.42073 0.42914 0.48612 Eigenvalues --- 0.54117 0.55354 0.56199 Eigenvalue 1 is 5.34D-06 Eigenvector: D38 D37 D28 D30 D29 1 0.49235 0.43967 -0.40455 -0.40187 -0.39835 D53 D57 D49 D55 R15 1 0.09423 0.09260 -0.09192 0.09056 0.09017 Eigenvalue 2 is 2.57D-05 Eigenvector: D53 D49 D57 D55 D51 1 -0.34337 0.33858 -0.33768 -0.33108 0.33048 D50 D46 D37 D43 D48 1 0.32624 0.21941 0.20634 -0.20141 0.17778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.06652835D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.39247 6.69512 -7.36212 1.73048 1.32899 Iteration 1 RMS(Cart)= 0.07312740 RMS(Int)= 0.09212980 Iteration 2 RMS(Cart)= 0.06643875 RMS(Int)= 0.05168334 Iteration 3 RMS(Cart)= 0.07250279 RMS(Int)= 0.01151283 Iteration 4 RMS(Cart)= 0.02670941 RMS(Int)= 0.00032163 Iteration 5 RMS(Cart)= 0.00063028 RMS(Int)= 0.00025782 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00025782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77350 -0.00005 -0.00033 -0.00004 -0.00036 2.77314 R2 2.54163 0.00015 0.00022 -0.00047 -0.00025 2.54138 R3 2.05622 0.00004 0.00002 -0.00010 -0.00008 2.05614 R4 2.53861 0.00001 0.00000 -0.00015 -0.00014 2.53846 R5 2.05529 -0.00001 0.00001 0.00002 0.00004 2.05533 R6 2.85707 0.00004 -0.00046 0.00053 0.00006 2.85714 R7 2.05596 -0.00002 -0.00004 0.00010 0.00006 2.05602 R8 2.91079 0.00014 0.00050 -0.00037 0.00013 2.91092 R9 2.08291 0.00048 0.00046 -0.00036 0.00011 2.08302 R10 2.07183 0.00001 0.00021 0.00003 0.00024 2.07207 R11 2.85833 -0.00006 -0.00091 0.00098 0.00006 2.85840 R12 2.07136 0.00001 -0.00001 -0.00028 -0.00030 2.07106 R13 2.08574 -0.00002 0.00001 -0.00009 -0.00008 2.08566 R14 2.05635 0.00001 0.00011 -0.00005 0.00006 2.05641 R15 4.94244 0.00042 0.08793 0.06807 0.15600 5.09844 R16 2.50977 0.00013 0.00030 -0.00059 -0.00037 2.50940 R17 2.62559 -0.00011 -0.00102 0.00122 -0.00010 2.62549 R18 2.03765 -0.00005 -0.00019 0.00021 0.00002 2.03767 R19 2.62751 -0.00005 -0.00109 0.00114 0.00029 2.62780 R20 2.03904 -0.00003 0.00010 -0.00012 -0.00002 2.03902 R21 2.07847 0.00026 -0.00124 0.00151 0.00026 2.07874 R22 2.07496 0.00007 0.00318 -0.00411 -0.00093 2.07403 R23 2.70193 -0.00033 -0.00071 0.00125 0.00044 2.70237 R24 2.70464 -0.00004 -0.00082 0.00193 0.00134 2.70598 A1 2.10767 -0.00002 0.00029 -0.00011 0.00017 2.10784 A2 2.06885 0.00003 0.00014 -0.00068 -0.00054 2.06831 A3 2.10629 -0.00001 -0.00046 0.00086 0.00040 2.10668 A4 2.10493 0.00000 0.00045 0.00037 0.00081 2.10574 A5 2.06844 0.00003 0.00019 -0.00078 -0.00058 2.06786 A6 2.10964 -0.00002 -0.00065 0.00047 -0.00019 2.10946 A7 2.10433 0.00017 0.00074 0.00056 0.00129 2.10561 A8 2.10604 -0.00008 -0.00022 -0.00012 -0.00034 2.10570 A9 2.07059 -0.00008 -0.00049 -0.00031 -0.00079 2.06980 A10 1.95388 -0.00027 0.00125 0.00112 0.00235 1.95622 A11 1.89226 0.00010 0.00235 0.00057 0.00293 1.89519 A12 1.93391 0.00005 -0.00120 -0.00036 -0.00155 1.93236 A13 1.90768 0.00058 0.00303 -0.00264 0.00038 1.90806 A14 1.91894 -0.00006 -0.00265 0.00157 -0.00107 1.91787 A15 1.85413 -0.00039 -0.00284 -0.00041 -0.00326 1.85086 A16 1.95330 0.00021 0.00193 0.00091 0.00282 1.95612 A17 1.91677 -0.00007 -0.00096 0.00010 -0.00085 1.91592 A18 1.91700 0.00000 0.00013 -0.00168 -0.00154 1.91546 A19 1.93323 0.00004 -0.00012 -0.00049 -0.00061 1.93263 A20 1.88976 -0.00021 -0.00110 0.00073 -0.00036 1.88940 A21 1.85076 0.00002 0.00001 0.00038 0.00039 1.85115 A22 2.10212 -0.00008 0.00048 0.00120 0.00167 2.10380 A23 2.10741 0.00002 -0.00038 0.00017 -0.00020 2.10721 A24 2.07079 0.00006 -0.00027 -0.00101 -0.00127 2.06952 A25 2.75802 0.00163 -0.04421 -0.05395 -0.09816 2.65986 A26 1.93620 0.00007 -0.00011 0.00029 0.00012 1.93631 A27 2.31418 -0.00015 -0.00200 0.00285 0.00089 2.31507 A28 2.03278 0.00008 0.00217 -0.00323 -0.00103 2.03176 A29 1.92830 -0.00008 0.00064 -0.00061 0.00044 1.92873 A30 2.32609 -0.00009 -0.00192 0.00302 0.00088 2.32696 A31 2.02878 0.00017 0.00136 -0.00251 -0.00137 2.02740 A32 1.92696 -0.00010 -0.00285 0.00358 0.00075 1.92771 A33 1.91504 -0.00009 0.00023 -0.00063 -0.00040 1.91464 A34 1.91302 0.00011 0.00063 -0.00022 0.00033 1.91335 A35 1.91412 -0.00005 0.00077 -0.00109 -0.00054 1.91358 A36 1.91330 -0.00008 0.00002 0.00014 0.00007 1.91337 A37 1.88082 0.00022 0.00130 -0.00194 -0.00024 1.88058 A38 1.83709 -0.00010 0.00200 -0.00252 -0.00070 1.83639 A39 1.81685 0.00060 0.01225 -0.01519 -0.00490 1.81195 A40 2.59241 -0.00051 -0.00843 -0.00517 -0.01492 2.57749 A41 1.83999 -0.00012 0.00184 -0.00230 -0.00130 1.83869 D1 0.23660 -0.00007 -0.00244 -0.00178 -0.00422 0.23238 D2 -2.92471 0.00006 -0.00316 0.00148 -0.00168 -2.92639 D3 -2.93456 -0.00010 -0.00404 0.00082 -0.00322 -2.93777 D4 0.18732 0.00003 -0.00476 0.00408 -0.00067 0.18665 D5 0.03450 -0.00003 -0.00025 -0.00170 -0.00195 0.03255 D6 3.09380 -0.00005 -0.00261 0.00355 0.00094 3.09474 D7 -3.07689 0.00000 0.00137 -0.00434 -0.00297 -3.07986 D8 -0.01760 -0.00002 -0.00099 0.00092 -0.00007 -0.01767 D9 0.03666 0.00016 -0.00041 0.00086 0.00045 0.03712 D10 3.10570 0.00025 0.00002 0.00292 0.00294 3.10863 D11 -3.08474 0.00003 0.00032 -0.00246 -0.00215 -3.08689 D12 -0.01571 0.00012 0.00074 -0.00040 0.00034 -0.01537 D13 -0.52387 -0.00006 0.00554 0.00289 0.00843 -0.51544 D14 1.58191 0.00056 0.01167 0.00067 0.01234 1.59425 D15 -2.67295 0.00018 0.00895 0.00031 0.00926 -2.66369 D16 2.68883 -0.00015 0.00511 0.00087 0.00598 2.69481 D17 -1.48858 0.00047 0.01124 -0.00135 0.00989 -1.47869 D18 0.53975 0.00009 0.00852 -0.00171 0.00681 0.54656 D19 0.73198 0.00001 -0.00741 -0.00607 -0.01348 0.71850 D20 2.88667 0.00015 -0.00690 -0.00600 -0.01291 2.87376 D21 -1.36758 0.00014 -0.00737 -0.00645 -0.01382 -1.38139 D22 -1.36482 -0.00033 -0.01319 -0.00573 -0.01892 -1.38373 D23 0.78987 -0.00020 -0.01268 -0.00566 -0.01834 0.77153 D24 2.81881 -0.00021 -0.01315 -0.00611 -0.01925 2.79956 D25 2.88951 -0.00017 -0.01000 -0.00460 -0.01460 2.87491 D26 -1.23899 -0.00003 -0.00949 -0.00453 -0.01402 -1.25302 D27 0.78995 -0.00004 -0.00995 -0.00498 -0.01493 0.77501 D28 -1.38214 -0.00008 -0.38659 -0.21493 -0.60152 -1.98365 D29 0.75205 0.00000 -0.38172 -0.21484 -0.59656 0.15549 D30 2.82175 0.00002 -0.38485 -0.21459 -0.59944 2.22231 D31 -0.52152 -0.00003 0.00515 0.00546 0.01062 -0.51090 D32 2.70066 0.00000 0.00747 0.00027 0.00774 2.70840 D33 -2.66691 -0.00011 0.00510 0.00505 0.01016 -2.65675 D34 0.55528 -0.00008 0.00742 -0.00014 0.00728 0.56256 D35 1.59385 -0.00003 0.00579 0.00444 0.01023 1.60408 D36 -1.46715 -0.00001 0.00811 -0.00076 0.00735 -1.45981 D37 0.28389 0.00009 0.42288 0.25073 0.67331 0.95720 D38 3.06490 0.00001 0.44753 0.13176 0.57958 -2.63870 D39 -0.00417 0.00011 0.00136 -0.00039 0.00082 -0.00335 D40 -3.13716 0.00007 -0.00612 0.01346 0.00714 -3.13003 D41 3.12969 0.00004 0.01400 -0.01599 -0.00197 3.12772 D42 -0.00330 -0.00001 0.00653 -0.00214 0.00434 0.00104 D43 -0.03617 -0.00017 0.04537 -0.05818 -0.01274 -0.04891 D44 3.11178 -0.00011 0.03498 -0.04538 -0.01045 3.10133 D45 2.99201 -0.00021 -0.03740 -0.00416 -0.04212 2.94989 D46 0.04265 -0.00001 -0.04747 0.05877 0.01142 0.05407 D47 -0.15656 -0.00017 -0.03136 -0.01537 -0.04723 -0.20379 D48 -3.10593 0.00002 -0.04142 0.04756 0.00632 -3.09961 D49 -2.02062 -0.00004 -0.07490 0.09437 0.01937 -2.00126 D50 2.14313 0.00017 -0.07200 0.09102 0.01903 2.16216 D51 0.06134 0.00016 -0.07323 0.09261 0.01940 0.08074 D52 -0.75927 -0.00001 0.04965 0.02595 0.07545 -0.68381 D53 2.01944 -0.00002 0.07555 -0.09506 -0.01939 2.00005 D54 1.35837 -0.00012 0.04654 0.03033 0.07664 1.43501 D55 -2.14611 -0.00013 0.07244 -0.09068 -0.01820 -2.16431 D56 -2.84251 -0.00009 0.04824 0.02797 0.07588 -2.76663 D57 -0.06381 -0.00010 0.07415 -0.09304 -0.01895 -0.08276 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.826283 0.001800 NO RMS Displacement 0.180367 0.001200 NO Predicted change in Energy=-4.138339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451674 1.323234 -0.065847 2 6 0 -2.794894 0.701402 1.218299 3 6 0 -2.519832 -0.593311 1.447433 4 6 0 -1.807641 -1.425916 0.405565 5 6 0 -2.103829 -0.939795 -1.025787 6 6 0 -2.105800 0.569571 -1.124599 7 1 0 -2.509393 2.406489 -0.150122 8 1 0 -3.261471 1.316709 1.984232 9 1 0 -2.746464 -1.046491 2.410248 10 1 0 -0.722780 -1.369994 0.592606 11 1 0 -1.377184 -1.373235 -1.722381 12 1 0 -1.893530 1.028366 -2.088256 13 1 0 -2.077948 -2.484045 0.503520 14 1 0 -3.093006 -1.308621 -1.347676 15 6 0 2.888753 1.282881 -0.396492 16 6 0 1.682604 0.738211 -0.287401 17 6 0 3.188381 -0.899857 0.008689 18 1 0 3.436018 -1.248032 1.022342 19 1 0 3.466573 -1.657065 -0.735496 20 8 0 3.882028 0.320414 -0.264774 21 8 0 1.784262 -0.632821 -0.078524 22 1 0 3.220662 2.294006 -0.570195 23 1 0 0.681988 1.138541 -0.339900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467482 0.000000 3 C 2.442909 1.343296 0.000000 4 C 2.862662 2.482073 1.511931 0.000000 5 C 2.482697 2.864789 2.531783 1.540393 0.000000 6 C 1.344840 2.445690 2.852905 2.532246 1.512598 7 H 1.088060 2.204860 3.398689 3.935552 3.482655 8 H 2.204231 1.087635 2.118102 3.482499 3.936007 9 H 3.439992 2.116181 1.088001 2.245909 3.497241 10 H 3.267433 2.995970 2.136203 1.102286 2.170614 11 H 3.342093 3.868026 3.458562 2.171687 1.095960 12 H 2.118635 3.442771 3.939948 3.500004 2.246492 13 H 3.867716 3.342453 2.158960 1.096494 2.173512 14 H 2.996841 3.273116 2.941570 2.177103 1.103684 15 C 5.350805 5.937130 6.014395 5.480601 5.501106 16 C 4.181338 4.724031 4.737411 4.164787 4.206898 17 C 6.062830 6.310845 5.894714 5.039293 5.392515 18 H 6.516171 6.531689 6.006790 5.282804 5.914368 19 H 6.660050 6.970341 6.460170 5.401183 5.623889 20 O 6.415684 6.850252 6.689571 5.989270 6.164232 21 O 4.665776 4.942729 4.566764 3.710136 4.013576 22 H 5.776864 6.474721 6.735035 6.330383 6.246218 23 H 3.151040 3.835073 4.055308 3.651083 3.542696 6 7 8 9 10 6 C 0.000000 7 H 2.118198 0.000000 8 H 3.399797 2.511714 0.000000 9 H 3.939194 4.305203 2.455898 0.000000 10 H 2.936572 4.243284 3.949677 2.739302 0.000000 11 H 2.159334 4.247377 4.952304 4.365812 2.405706 12 H 1.088204 2.456598 4.305759 5.026835 3.782832 13 H 3.460653 4.952849 4.247230 2.479735 1.756567 14 H 2.133528 3.946743 4.245273 3.782961 3.063729 15 C 5.097500 5.519345 6.595017 6.712633 4.589034 16 C 3.883471 4.513849 5.471640 5.484443 3.317350 17 C 5.609983 6.589520 7.100459 6.404012 3.982356 18 H 6.214885 7.076589 7.235986 6.339558 4.182720 19 H 6.013373 7.250331 7.842629 6.990732 4.404196 20 O 6.054376 6.724219 7.555145 7.277437 4.979642 21 O 4.203880 5.260989 5.789219 5.185807 2.697980 22 H 5.626032 5.746533 7.035500 7.459796 5.507062 23 H 2.951481 3.439276 4.580852 4.908357 3.022530 11 12 13 14 15 11 H 0.000000 12 H 2.483580 0.000000 13 H 2.584493 4.369022 0.000000 14 H 1.757449 2.729233 2.416380 0.000000 15 C 5.197226 5.079082 6.298243 6.588025 0.000000 16 C 3.984931 4.014474 5.015001 5.302844 1.327917 17 C 4.905616 5.825894 5.521660 6.439149 2.240156 18 H 5.542211 6.577378 5.674569 6.946137 2.952645 19 H 4.951412 6.145910 5.741147 6.597292 3.015309 20 O 5.714226 6.097816 6.631484 7.244138 1.389349 21 O 3.639398 4.508295 4.322323 5.084801 2.234036 22 H 5.993027 5.482820 7.215116 7.310664 1.078290 23 H 3.529938 3.114832 4.631601 4.610292 2.212204 16 17 18 19 20 16 C 0.000000 17 C 2.244616 0.000000 18 H 2.955512 1.100020 0.000000 19 H 3.020047 1.097527 1.805059 0.000000 20 O 2.238869 1.430032 2.077405 2.074755 0.000000 21 O 1.390573 1.431944 2.078146 2.076261 2.311702 22 H 2.205922 3.246061 3.889548 3.962166 2.103747 23 H 1.079005 3.249398 3.890516 3.965580 3.303821 21 22 23 21 O 0.000000 22 H 3.297165 0.000000 23 H 2.102629 2.798750 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 -2.429391 1.416054 0.059886 2 6 0 -2.899225 0.546313 1.144464 3 6 0 -2.680973 -0.778491 1.103190 4 6 0 -1.904927 -1.396460 -0.037776 5 6 0 -2.062936 -0.597616 -1.345328 6 6 0 -2.014510 0.895572 -1.108688 7 1 0 -2.449556 2.493193 0.212336 8 1 0 -3.412890 1.001127 1.988409 9 1 0 -3.002301 -1.419286 1.921651 10 1 0 -0.839113 -1.432505 0.241109 11 1 0 -1.291210 -0.902152 -2.061445 12 1 0 -1.707256 1.542685 -1.927851 13 1 0 -2.211921 -2.436989 -0.196996 14 1 0 -3.030505 -0.841724 -1.816855 15 6 0 2.916469 1.202998 0.146480 16 6 0 1.690764 0.703702 0.038254 17 6 0 3.119369 -1.027031 0.082446 18 1 0 3.268887 -1.598314 1.010522 19 1 0 3.439612 -1.616262 -0.786356 20 8 0 3.867600 0.190280 0.139840 21 8 0 1.735957 -0.683131 -0.053085 22 1 0 3.290043 2.211337 0.226497 23 1 0 0.709898 1.151454 -0.002627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284130 0.4551036 0.4315819 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 568.0832212612 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.006209 0.018071 -0.003602 Ang= -2.23 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=164757679. 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) = -500.532304301 A.U. after 13 cycles NFock= 13 Conv=0.17D-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 0.000167327 -0.000011771 0.000150858 2 6 -0.000152055 0.000019294 -0.000088433 3 6 -0.000074145 -0.000091954 -0.000056882 4 6 0.000211890 0.000281807 0.000121691 5 6 -0.000371063 -0.000009445 0.000000045 6 6 0.000273761 -0.000163986 -0.000043956 7 1 -0.000003832 -0.000006927 -0.000070903 8 1 0.000046484 -0.000037740 0.000063847 9 1 0.000048955 0.000014309 0.000013799 10 1 0.000163056 -0.000154516 0.000099573 11 1 0.000051767 -0.000020254 0.000024821 12 1 -0.000073433 0.000019868 -0.000030311 13 1 0.000005744 0.000014735 -0.000063534 14 1 -0.000008717 0.000087408 -0.000083052 15 6 0.000818035 0.000222001 0.000299816 16 6 -0.000555680 -0.000561030 0.000100760 17 6 -0.000460674 0.000808949 -0.000163235 18 1 0.000090563 -0.000108023 0.000268219 19 1 0.000014314 -0.000237410 0.000111656 20 8 -0.000435890 -0.000355804 -0.000319812 21 8 0.000442470 0.000005192 -0.000277715 22 1 -0.000243109 0.000037531 0.000045467 23 1 0.000044233 0.000247766 -0.000102720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818035 RMS 0.000238040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000626500 RMS 0.000125638 Search for a local minimum. Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 22 23 DE= -4.67D-05 DEPred=-4.14D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.39D+00 DXNew= 1.2613D-01 4.1654D+00 Trust test= 1.13D+00 RLast= 1.39D+00 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00035 0.00246 0.00402 0.00485 Eigenvalues --- 0.00666 0.01190 0.01390 0.01674 0.01988 Eigenvalues --- 0.02159 0.02314 0.02374 0.02490 0.02593 Eigenvalues --- 0.03773 0.04342 0.05371 0.05699 0.05975 Eigenvalues --- 0.06488 0.07416 0.08666 0.09203 0.10162 Eigenvalues --- 0.11343 0.11639 0.12243 0.12741 0.15689 Eigenvalues --- 0.15950 0.15969 0.16017 0.16096 0.17366 Eigenvalues --- 0.20630 0.21665 0.21907 0.22803 0.24304 Eigenvalues --- 0.27853 0.31025 0.31535 0.31694 0.32381 Eigenvalues --- 0.32883 0.33102 0.33689 0.34379 0.34656 Eigenvalues --- 0.35063 0.35103 0.35129 0.35150 0.35899 Eigenvalues --- 0.36756 0.37588 0.40771 0.42496 0.45329 Eigenvalues --- 0.53711 0.55139 0.58648 Eigenvalue 1 is 2.55D-06 Eigenvector: D37 D29 D30 D28 D38 1 0.49403 -0.42322 -0.42262 -0.42179 0.31979 D53 D49 D57 D51 D55 1 -0.10840 0.10609 -0.10603 0.10306 -0.10246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.69281753D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.06186 -0.19907 4.68428 -5.24685 1.69977 Iteration 1 RMS(Cart)= 0.06747571 RMS(Int)= 0.02169799 Iteration 2 RMS(Cart)= 0.03434975 RMS(Int)= 0.00044004 Iteration 3 RMS(Cart)= 0.00201446 RMS(Int)= 0.00017574 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00017573 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77314 0.00002 0.00007 0.00009 0.00016 2.77330 R2 2.54138 0.00004 0.00034 -0.00053 -0.00019 2.54119 R3 2.05614 0.00000 0.00009 -0.00007 0.00002 2.05615 R4 2.53846 -0.00002 0.00008 -0.00018 -0.00010 2.53836 R5 2.05533 0.00000 -0.00005 0.00003 -0.00002 2.05531 R6 2.85714 -0.00010 -0.00036 0.00084 0.00048 2.85762 R7 2.05602 0.00000 -0.00012 0.00005 -0.00006 2.05596 R8 2.91092 0.00004 0.00040 -0.00068 -0.00027 2.91065 R9 2.08302 -0.00011 0.00020 -0.00029 -0.00009 2.08293 R10 2.07207 -0.00002 -0.00017 0.00007 -0.00010 2.07197 R11 2.85840 -0.00016 -0.00063 0.00128 0.00065 2.85904 R12 2.07106 0.00003 0.00047 -0.00026 0.00021 2.07128 R13 2.08566 0.00000 0.00009 -0.00006 0.00004 2.08570 R14 2.05641 0.00002 0.00005 -0.00009 -0.00004 2.05637 R15 5.09844 -0.00024 -0.10067 0.04070 -0.05997 5.03847 R16 2.50940 0.00032 0.00065 -0.00113 -0.00050 2.50889 R17 2.62549 -0.00018 -0.00044 0.00142 0.00115 2.62664 R18 2.03767 -0.00005 -0.00018 0.00021 0.00003 2.03770 R19 2.62780 -0.00013 -0.00089 0.00144 0.00036 2.62816 R20 2.03902 0.00006 0.00007 -0.00015 -0.00008 2.03894 R21 2.07874 0.00030 -0.00105 0.00039 -0.00066 2.07807 R22 2.07403 0.00009 0.00275 -0.00369 -0.00094 2.07308 R23 2.70237 -0.00029 -0.00053 0.00209 0.00169 2.70406 R24 2.70598 -0.00051 -0.00166 0.00289 0.00114 2.70712 A1 2.10784 0.00004 0.00012 -0.00030 -0.00018 2.10766 A2 2.06831 0.00005 0.00060 -0.00093 -0.00033 2.06798 A3 2.10668 -0.00009 -0.00080 0.00130 0.00050 2.10718 A4 2.10574 -0.00005 -0.00053 0.00039 -0.00015 2.10559 A5 2.06786 0.00009 0.00039 -0.00126 -0.00088 2.06699 A6 2.10946 -0.00005 0.00012 0.00095 0.00107 2.11053 A7 2.10561 -0.00005 -0.00095 0.00040 -0.00055 2.10507 A8 2.10570 0.00002 0.00041 0.00005 0.00045 2.10615 A9 2.06980 0.00003 0.00045 -0.00019 0.00025 2.07005 A10 1.95622 0.00009 -0.00095 0.00074 -0.00021 1.95602 A11 1.89519 -0.00005 -0.00228 0.00068 -0.00161 1.89358 A12 1.93236 -0.00001 0.00107 -0.00054 0.00052 1.93288 A13 1.90806 -0.00008 0.00006 -0.00286 -0.00280 1.90526 A14 1.91787 -0.00007 0.00022 0.00224 0.00246 1.92033 A15 1.85086 0.00012 0.00201 -0.00040 0.00161 1.85248 A16 1.95612 -0.00009 -0.00175 0.00071 -0.00103 1.95509 A17 1.91592 -0.00002 -0.00023 0.00062 0.00038 1.91630 A18 1.91546 0.00012 0.00266 -0.00200 0.00066 1.91612 A19 1.93263 -0.00003 0.00042 -0.00039 0.00002 1.93265 A20 1.88940 0.00003 -0.00019 0.00078 0.00059 1.88999 A21 1.85115 -0.00001 -0.00080 0.00022 -0.00058 1.85057 A22 2.10380 -0.00001 -0.00071 0.00112 0.00041 2.10420 A23 2.10721 -0.00001 -0.00019 0.00035 0.00016 2.10737 A24 2.06952 0.00002 0.00058 -0.00105 -0.00047 2.06905 A25 2.65986 -0.00063 0.08360 -0.03376 0.04984 2.70969 A26 1.93631 -0.00017 -0.00024 0.00035 0.00033 1.93664 A27 2.31507 -0.00016 -0.00170 0.00426 0.00247 2.31754 A28 2.03176 0.00033 0.00198 -0.00469 -0.00280 2.02896 A29 1.92873 -0.00012 -0.00001 -0.00002 -0.00014 1.92860 A30 2.32696 -0.00020 -0.00154 0.00437 0.00290 2.32986 A31 2.02740 0.00032 0.00165 -0.00445 -0.00273 2.02468 A32 1.92771 -0.00009 -0.00219 0.00459 0.00241 1.93012 A33 1.91464 -0.00003 0.00060 -0.00058 0.00000 1.91464 A34 1.91335 0.00005 -0.00009 -0.00035 -0.00047 1.91289 A35 1.91358 0.00007 0.00084 -0.00191 -0.00111 1.91247 A36 1.91337 -0.00008 0.00007 0.00014 0.00018 1.91355 A37 1.88058 0.00010 0.00084 -0.00208 -0.00111 1.87948 A38 1.83639 0.00008 0.00174 -0.00236 -0.00008 1.83631 A39 1.81195 -0.00009 0.01458 -0.00992 0.00578 1.81773 A40 2.57749 -0.00003 0.00822 -0.00958 -0.00026 2.57722 A41 1.83869 0.00009 0.00222 -0.00251 0.00056 1.83925 D1 0.23238 0.00007 0.00179 -0.00109 0.00069 0.23307 D2 -2.92639 -0.00002 0.00024 0.00377 0.00401 -2.92238 D3 -2.93777 0.00005 -0.00117 0.00162 0.00045 -2.93732 D4 0.18665 -0.00005 -0.00271 0.00648 0.00377 0.19042 D5 0.03255 0.00001 0.00029 -0.00212 -0.00183 0.03072 D6 3.09474 -0.00001 -0.00434 0.00398 -0.00037 3.09437 D7 -3.07986 0.00003 0.00329 -0.00486 -0.00157 -3.08143 D8 -0.01767 0.00001 -0.00135 0.00124 -0.00011 -0.01777 D9 0.03712 -0.00005 0.00125 0.00098 0.00223 0.03935 D10 3.10863 -0.00011 -0.00037 0.00525 0.00488 3.11352 D11 -3.08689 0.00004 0.00283 -0.00398 -0.00115 -3.08804 D12 -0.01537 -0.00001 0.00121 0.00030 0.00150 -0.01387 D13 -0.51544 -0.00004 -0.00574 0.00178 -0.00396 -0.51940 D14 1.59425 -0.00012 -0.00780 -0.00087 -0.00866 1.58558 D15 -2.66369 -0.00001 -0.00611 -0.00126 -0.00737 -2.67107 D16 2.69481 0.00001 -0.00415 -0.00241 -0.00656 2.68825 D17 -1.47869 -0.00007 -0.00621 -0.00506 -0.01127 -1.48996 D18 0.54656 0.00004 -0.00452 -0.00545 -0.00998 0.53658 D19 0.71850 0.00011 0.00720 -0.00477 0.00243 0.72093 D20 2.87376 0.00000 0.00634 -0.00433 0.00201 2.87577 D21 -1.38139 0.00005 0.00678 -0.00487 0.00191 -1.37948 D22 -1.38373 0.00017 0.01064 -0.00417 0.00646 -1.37727 D23 0.77153 0.00006 0.00978 -0.00373 0.00605 0.77758 D24 2.79956 0.00011 0.01022 -0.00427 0.00595 2.80551 D25 2.87491 0.00012 0.00806 -0.00332 0.00474 2.87965 D26 -1.25302 0.00000 0.00720 -0.00288 0.00432 -1.24869 D27 0.77501 0.00005 0.00764 -0.00342 0.00422 0.77924 D28 -1.98365 0.00006 0.42607 -0.12883 0.29723 -1.68642 D29 0.15549 0.00009 0.42350 -0.12927 0.29423 0.44972 D30 2.22231 0.00003 0.42490 -0.12832 0.29657 2.51888 D31 -0.51090 -0.00005 -0.00459 0.00482 0.00024 -0.51067 D32 2.70840 -0.00003 -0.00001 -0.00121 -0.00122 2.70718 D33 -2.65675 0.00005 -0.00334 0.00380 0.00046 -2.65629 D34 0.56256 0.00008 0.00123 -0.00223 -0.00100 0.56156 D35 1.60408 0.00006 -0.00250 0.00330 0.00081 1.60488 D36 -1.45981 0.00009 0.00208 -0.00273 -0.00065 -1.46046 D37 0.95720 -0.00003 -0.48657 0.15336 -0.33302 0.62418 D38 -2.63870 -0.00011 -0.37262 0.06562 -0.30720 -2.94590 D39 -0.00335 0.00012 -0.00140 -0.00229 -0.00369 -0.00704 D40 -3.13003 0.00008 -0.01380 0.00703 -0.00679 -3.13682 D41 3.12772 0.00002 0.00858 -0.01237 -0.00377 3.12395 D42 0.00104 -0.00002 -0.00382 -0.00304 -0.00687 -0.00583 D43 -0.04891 -0.00016 0.04042 -0.04014 0.00028 -0.04863 D44 3.10133 -0.00008 0.03223 -0.03192 0.00031 3.10164 D45 2.94989 -0.00008 0.02377 -0.00505 0.01867 2.96855 D46 0.05407 -0.00001 -0.03821 0.04365 0.00548 0.05955 D47 -0.20379 -0.00005 0.03382 -0.01253 0.02122 -0.18257 D48 -3.09961 0.00001 -0.02817 0.03617 0.00803 -3.09158 D49 -2.00126 0.00006 -0.06349 0.06775 0.00424 -1.99701 D50 2.16216 0.00016 -0.06169 0.06365 0.00197 2.16413 D51 0.08074 0.00016 -0.06275 0.06578 0.00303 0.08377 D52 -0.68381 0.00005 -0.05277 0.02007 -0.03268 -0.71649 D53 2.00005 -0.00005 0.06325 -0.06930 -0.00604 1.99401 D54 1.43501 -0.00008 -0.05550 0.02562 -0.02988 1.40512 D55 -2.16431 -0.00019 0.06053 -0.06375 -0.00325 -2.16756 D56 -2.76663 0.00001 -0.05394 0.02219 -0.03176 -2.79839 D57 -0.08276 -0.00009 0.06208 -0.06718 -0.00513 -0.08789 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.461024 0.001800 NO RMS Displacement 0.099602 0.001200 NO Predicted change in Energy=-5.078195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348344 1.319050 -0.075640 2 6 0 -2.635621 0.710554 1.228566 3 6 0 -2.415716 -0.598105 1.436779 4 6 0 -1.819969 -1.461649 0.347703 5 6 0 -2.189306 -0.955454 -1.059323 6 6 0 -2.118051 0.552689 -1.156372 7 1 0 -2.352802 2.404266 -0.154261 8 1 0 -3.017508 1.346625 2.023867 9 1 0 -2.603906 -1.044419 2.410978 10 1 0 -0.723262 -1.456235 0.457854 11 1 0 -1.536839 -1.423539 -1.805350 12 1 0 -1.948332 1.003571 -2.132098 13 1 0 -2.132930 -2.505883 0.465216 14 1 0 -3.216407 -1.270633 -1.312079 15 6 0 2.818391 1.305662 -0.367158 16 6 0 1.625611 0.726512 -0.299960 17 6 0 3.165707 -0.861533 0.086707 18 1 0 3.376422 -1.184113 1.116665 19 1 0 3.500148 -1.620536 -0.631302 20 8 0 3.834003 0.375856 -0.177490 21 8 0 1.759211 -0.638370 -0.068731 22 1 0 3.129831 2.322844 -0.543473 23 1 0 0.615490 1.093480 -0.395612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467566 0.000000 3 C 2.442834 1.343242 0.000000 4 C 2.861937 2.481869 1.512187 0.000000 5 C 2.483202 2.865172 2.531696 1.540249 0.000000 6 C 1.344740 2.445552 2.852606 2.531531 1.512941 7 H 1.088070 2.204735 3.398471 3.934613 3.483330 8 H 2.203740 1.087625 2.118680 3.482819 3.935930 9 H 3.440140 2.116372 1.087968 2.246273 3.496111 10 H 3.260017 2.991001 2.135201 1.102238 2.168385 11 H 3.342489 3.868633 3.459071 2.171924 1.096072 12 H 2.118622 3.442715 3.939632 3.499028 2.246484 13 H 3.868984 3.343780 2.159518 1.096439 2.175139 14 H 2.998127 3.273726 2.941023 2.177476 1.103702 15 C 5.174969 5.713732 5.854434 5.448248 5.537939 16 C 4.024145 4.527112 4.593822 4.132739 4.237834 17 C 5.931783 6.118063 5.748423 5.028441 5.477077 18 H 6.360846 6.304518 5.830501 5.260304 5.980346 19 H 6.569230 6.822077 6.349785 5.411777 5.744164 20 O 6.254711 6.629106 6.527899 5.968220 6.231394 21 O 4.550115 4.776727 4.438265 3.696178 4.083210 22 H 5.588995 6.243399 6.573161 6.294211 6.269494 23 H 2.989578 3.654355 3.925218 3.607307 3.536315 6 7 8 9 10 6 C 0.000000 7 H 2.118413 0.000000 8 H 3.399011 2.510912 0.000000 9 H 3.938628 4.305453 2.457237 0.000000 10 H 2.930347 4.234803 3.946136 2.742464 0.000000 11 H 2.159736 4.247822 4.952686 4.365751 2.405217 12 H 1.088183 2.457109 4.304982 5.026289 3.776148 13 H 3.461882 4.953954 4.248963 2.478645 1.757550 14 H 2.134276 3.948574 4.244777 3.779878 3.063149 15 C 5.055519 5.290887 6.306853 6.530101 4.566401 16 C 3.844302 4.320169 5.229079 5.326743 3.294824 17 C 5.609221 6.416965 6.845487 6.222870 3.951644 18 H 6.194546 6.878643 6.936137 6.120382 4.161188 19 H 6.046714 7.119243 7.637657 6.844476 4.364681 20 O 6.034602 6.510879 7.261651 7.082656 4.952664 21 O 4.199373 5.116014 5.579983 5.034940 2.666245 22 H 5.572195 5.497033 6.733054 7.276192 5.489118 23 H 2.888504 3.253793 4.372258 4.776198 3.003616 11 12 13 14 15 11 H 0.000000 12 H 2.483335 0.000000 13 H 2.585008 4.369941 0.000000 14 H 1.757170 2.729917 2.420443 0.000000 15 C 5.337130 5.091946 6.303673 6.629400 0.000000 16 C 4.109746 4.025737 5.016025 5.334614 1.327649 17 C 5.099967 5.878358 5.560819 6.546399 2.241284 18 H 5.721506 6.610100 5.703019 7.026498 2.951628 19 H 5.175754 6.230911 5.806699 6.760029 3.016156 20 O 5.893530 6.135953 6.657461 7.328472 1.389958 21 O 3.807398 4.549651 4.349881 5.167440 2.233871 22 H 6.116006 5.481966 7.213232 7.333387 1.078305 23 H 3.599343 3.097846 4.609800 4.594820 2.213278 16 17 18 19 20 16 C 0.000000 17 C 2.245727 0.000000 18 H 2.953414 1.099670 0.000000 19 H 3.021971 1.097029 1.805869 0.000000 20 O 2.239409 1.430927 2.077913 2.074364 0.000000 21 O 1.390761 1.432548 2.078069 2.076535 2.311979 22 H 2.206865 3.246332 3.887881 3.961704 2.102514 23 H 1.078962 3.249356 3.885506 3.967705 3.304753 21 22 23 21 O 0.000000 22 H 3.297388 0.000000 23 H 2.101012 2.802696 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 -2.311544 1.428992 0.084345 2 6 0 -2.709114 0.584156 1.216573 3 6 0 -2.557531 -0.749394 1.162104 4 6 0 -1.927268 -1.404005 -0.046598 5 6 0 -2.181748 -0.602878 -1.337257 6 6 0 -2.042175 0.887373 -1.116660 7 1 0 -2.266094 2.506124 0.231367 8 1 0 -3.116143 1.064669 2.103345 9 1 0 -2.827848 -1.373850 2.011019 10 1 0 -0.840935 -1.480213 0.123701 11 1 0 -1.501293 -0.943775 -2.126018 12 1 0 -1.789984 1.517602 -1.967162 13 1 0 -2.290055 -2.431891 -0.164989 14 1 0 -3.202033 -0.804215 -1.706908 15 6 0 2.858217 1.196901 0.086930 16 6 0 1.640760 0.681312 -0.033984 17 6 0 3.085241 -1.032802 0.102310 18 1 0 3.214037 -1.569138 1.053640 19 1 0 3.434801 -1.646667 -0.737006 20 8 0 3.819927 0.194621 0.137249 21 8 0 1.702465 -0.707235 -0.082426 22 1 0 3.222255 2.210392 0.142211 23 1 0 0.655134 1.113940 -0.108370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0831462 0.4691184 0.4455814 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 570.2888426549 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.006264 -0.008610 0.003254 Ang= 1.28 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=164757679. 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) = -500.532300600 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0094 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 0.000033628 -0.000060315 0.000336388 2 6 -0.000365862 0.000065456 -0.000092808 3 6 -0.000193728 -0.000166647 -0.000176244 4 6 0.000594157 0.000455151 0.000118672 5 6 -0.000595220 0.000063524 0.000081223 6 6 0.000211905 -0.000373909 -0.000341037 7 1 -0.000080277 0.000017558 -0.000153150 8 1 0.000099729 -0.000106932 0.000135111 9 1 0.000170822 0.000064015 0.000046881 10 1 0.000142660 -0.000259831 0.000395653 11 1 0.000001230 0.000026477 0.000009993 12 1 -0.000069751 0.000053332 -0.000025565 13 1 -0.000071226 0.000047797 -0.000189621 14 1 -0.000032114 0.000152280 -0.000112439 15 6 0.001487553 0.000174516 0.000554523 16 6 -0.000695782 -0.000934022 0.000097637 17 6 -0.000906062 0.001946917 -0.000565081 18 1 0.000235652 -0.000257445 0.000411752 19 1 0.000041708 -0.000535055 0.000112459 20 8 -0.000712058 -0.000810318 -0.000426645 21 8 0.001044552 -0.000150373 -0.000026048 22 1 -0.000490764 0.000106918 0.000116855 23 1 0.000149249 0.000480909 -0.000308509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946917 RMS 0.000459278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000979400 RMS 0.000246558 Search for a local minimum. Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 23 24 DE= 3.70D-06 DEPred=-5.08D-05 R=-7.29D-02 Trust test=-7.29D-02 RLast= 6.92D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00004 0.00113 0.00133 0.00258 0.00579 Eigenvalues --- 0.00695 0.01101 0.01347 0.01669 0.01915 Eigenvalues --- 0.01991 0.02276 0.02360 0.02496 0.02936 Eigenvalues --- 0.03596 0.03968 0.05213 0.05696 0.05855 Eigenvalues --- 0.06470 0.07533 0.08685 0.09371 0.09580 Eigenvalues --- 0.11287 0.11433 0.12054 0.12942 0.15708 Eigenvalues --- 0.15949 0.15966 0.16002 0.16093 0.17952 Eigenvalues --- 0.20592 0.21258 0.21944 0.23577 0.26206 Eigenvalues --- 0.29337 0.31057 0.31616 0.31927 0.32404 Eigenvalues --- 0.32887 0.33137 0.33760 0.34496 0.34942 Eigenvalues --- 0.35069 0.35109 0.35143 0.35152 0.35932 Eigenvalues --- 0.36755 0.37689 0.41715 0.43412 0.53415 Eigenvalues --- 0.55151 0.56151 1.11582 Eigenvalue 1 is 3.89D-05 Eigenvector: D37 D30 D29 D28 D38 1 0.49847 -0.41484 -0.41380 -0.41270 0.29966 D53 D49 D57 D55 D51 1 -0.12297 0.12181 -0.12139 -0.12015 0.11924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.11886012D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.14297 0.18158 0.18448 2.19545 -1.41853 Iteration 1 RMS(Cart)= 0.03549879 RMS(Int)= 0.00061167 Iteration 2 RMS(Cart)= 0.00277437 RMS(Int)= 0.00015021 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00015019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77330 0.00002 0.00002 -0.00100 -0.00098 2.77232 R2 2.54119 0.00022 0.00056 0.00000 0.00056 2.54175 R3 2.05615 0.00003 0.00008 -0.00004 0.00004 2.05619 R4 2.53836 -0.00006 0.00025 0.00028 0.00052 2.53888 R5 2.05531 0.00000 -0.00002 0.00005 0.00003 2.05534 R6 2.85762 -0.00012 -0.00078 0.00016 -0.00062 2.85700 R7 2.05596 -0.00001 -0.00003 -0.00010 -0.00013 2.05583 R8 2.91065 0.00026 0.00040 -0.00075 -0.00035 2.91029 R9 2.08293 0.00033 0.00019 0.00062 0.00080 2.08373 R10 2.07197 -0.00005 -0.00005 0.00023 0.00018 2.07215 R11 2.85904 -0.00028 -0.00113 0.00004 -0.00109 2.85795 R12 2.07128 -0.00002 0.00017 0.00007 0.00024 2.07151 R13 2.08570 0.00001 0.00003 0.00043 0.00046 2.08616 R14 2.05637 0.00003 0.00004 -0.00012 -0.00008 2.05629 R15 5.03847 0.00015 -0.06668 0.01788 -0.04880 4.98967 R16 2.50889 0.00053 0.00115 -0.00010 0.00100 2.50989 R17 2.62664 -0.00047 -0.00159 0.00053 -0.00095 2.62569 R18 2.03770 -0.00006 -0.00017 -0.00011 -0.00028 2.03742 R19 2.62816 -0.00015 -0.00118 0.00018 -0.00114 2.62701 R20 2.03894 0.00005 0.00015 -0.00032 -0.00017 2.03878 R21 2.07807 0.00051 -0.00024 0.00041 0.00017 2.07825 R22 2.07308 0.00031 0.00359 -0.00178 0.00181 2.07490 R23 2.70406 -0.00080 -0.00268 0.00129 -0.00127 2.70279 R24 2.70712 -0.00084 -0.00295 0.00210 -0.00089 2.70624 A1 2.10766 0.00003 0.00020 -0.00002 0.00017 2.10783 A2 2.06798 0.00012 0.00097 -0.00035 0.00063 2.06861 A3 2.10718 -0.00015 -0.00120 0.00046 -0.00075 2.10643 A4 2.10559 -0.00008 -0.00051 0.00061 0.00010 2.10569 A5 2.06699 0.00021 0.00156 -0.00095 0.00062 2.06760 A6 2.11053 -0.00013 -0.00113 0.00041 -0.00072 2.10981 A7 2.10507 0.00014 -0.00044 0.00037 -0.00007 2.10500 A8 2.10615 -0.00007 -0.00018 -0.00016 -0.00033 2.10582 A9 2.07005 -0.00006 0.00030 0.00011 0.00042 2.07047 A10 1.95602 -0.00019 -0.00151 0.00105 -0.00045 1.95556 A11 1.89358 0.00000 -0.00065 0.00064 -0.00001 1.89357 A12 1.93288 0.00005 0.00064 0.00018 0.00083 1.93371 A13 1.90526 0.00056 0.00346 -0.00162 0.00183 1.90710 A14 1.92033 -0.00016 -0.00244 0.00067 -0.00177 1.91856 A15 1.85248 -0.00025 0.00072 -0.00108 -0.00036 1.85211 A16 1.95509 0.00011 -0.00105 0.00132 0.00028 1.95538 A17 1.91630 -0.00007 -0.00004 -0.00002 -0.00006 1.91624 A18 1.91612 0.00015 0.00121 -0.00227 -0.00106 1.91505 A19 1.93265 -0.00005 0.00060 0.00063 0.00123 1.93387 A20 1.88999 -0.00015 -0.00073 0.00017 -0.00057 1.88942 A21 1.85057 0.00001 0.00007 0.00006 0.00014 1.85071 A22 2.10420 -0.00011 -0.00179 0.00096 -0.00081 2.10339 A23 2.10737 0.00001 -0.00020 -0.00032 -0.00052 2.10686 A24 2.06905 0.00010 0.00159 -0.00036 0.00124 2.07029 A25 2.70969 0.00098 0.03972 -0.02173 0.01799 2.72768 A26 1.93664 -0.00019 -0.00050 0.00026 -0.00001 1.93663 A27 2.31754 -0.00041 -0.00447 0.00129 -0.00328 2.31426 A28 2.02896 0.00059 0.00501 -0.00159 0.00331 2.03227 A29 1.92860 -0.00017 -0.00016 -0.00035 -0.00050 1.92810 A30 2.32986 -0.00047 -0.00480 0.00249 -0.00230 2.32756 A31 2.02468 0.00064 0.00500 -0.00218 0.00283 2.02751 A32 1.93012 -0.00020 -0.00472 0.00266 -0.00205 1.92807 A33 1.91464 -0.00015 0.00042 -0.00046 -0.00016 1.91448 A34 1.91289 0.00009 0.00066 0.00027 0.00088 1.91376 A35 1.91247 0.00005 0.00212 -0.00111 0.00096 1.91344 A36 1.91355 -0.00024 -0.00022 0.00027 -0.00002 1.91353 A37 1.87948 0.00047 0.00192 -0.00175 0.00045 1.87993 A38 1.83631 0.00000 0.00145 -0.00098 0.00105 1.83736 A39 1.81773 0.00041 0.00552 -0.00398 0.00242 1.82016 A40 2.57722 -0.00032 0.01238 -0.00785 0.00522 2.58244 A41 1.83925 -0.00013 0.00136 -0.00079 0.00146 1.84070 D1 0.23307 0.00004 0.00210 -0.00386 -0.00176 0.23131 D2 -2.92238 0.00004 -0.00402 0.00188 -0.00214 -2.92452 D3 -2.93732 -0.00005 0.00063 -0.00037 0.00025 -2.93706 D4 0.19042 -0.00005 -0.00549 0.00536 -0.00013 0.19029 D5 0.03072 -0.00001 0.00367 -0.00020 0.00347 0.03418 D6 3.09437 -0.00008 -0.00197 0.00409 0.00211 3.09648 D7 -3.08143 0.00008 0.00513 -0.00375 0.00138 -3.08005 D8 -0.01777 0.00001 -0.00050 0.00053 0.00003 -0.01775 D9 0.03935 0.00009 -0.00233 0.00223 -0.00010 0.03925 D10 3.11352 0.00009 -0.00760 0.00782 0.00022 3.11374 D11 -3.08804 0.00009 0.00391 -0.00364 0.00028 -3.08776 D12 -0.01387 0.00009 -0.00135 0.00195 0.00060 -0.01327 D13 -0.51940 -0.00012 -0.00241 0.00272 0.00030 -0.51910 D14 1.58558 0.00046 0.00053 0.00178 0.00230 1.58789 D15 -2.67107 0.00019 0.00137 0.00095 0.00232 -2.66874 D16 2.68825 -0.00012 0.00277 -0.00275 0.00001 2.68826 D17 -1.48996 0.00046 0.00570 -0.00369 0.00201 -1.48794 D18 0.53658 0.00019 0.00655 -0.00452 0.00203 0.53861 D19 0.72093 0.00017 0.00777 -0.00621 0.00156 0.72249 D20 2.87577 0.00014 0.00778 -0.00450 0.00329 2.87906 D21 -1.37948 0.00019 0.00855 -0.00574 0.00281 -1.37667 D22 -1.37727 -0.00009 0.00723 -0.00660 0.00062 -1.37664 D23 0.77758 -0.00012 0.00724 -0.00489 0.00236 0.77993 D24 2.80551 -0.00006 0.00801 -0.00613 0.00187 2.80738 D25 2.87965 -0.00002 0.00575 -0.00474 0.00101 2.88066 D26 -1.24869 -0.00005 0.00577 -0.00302 0.00274 -1.24595 D27 0.77924 0.00001 0.00653 -0.00427 0.00226 0.78150 D28 -1.68642 -0.00008 0.18498 -0.06337 0.12160 -1.56482 D29 0.44972 0.00003 0.18485 -0.06268 0.12218 0.57190 D30 2.51888 -0.00001 0.18417 -0.06333 0.12083 2.63972 D31 -0.51067 -0.00012 -0.00839 0.00499 -0.00340 -0.51407 D32 2.70718 -0.00004 -0.00279 0.00079 -0.00200 2.70518 D33 -2.65629 -0.00007 -0.00803 0.00361 -0.00442 -2.66070 D34 0.56156 0.00000 -0.00243 -0.00058 -0.00301 0.55854 D35 1.60488 0.00003 -0.00803 0.00309 -0.00493 1.59995 D36 -1.46046 0.00011 -0.00243 -0.00110 -0.00353 -1.46399 D37 0.62418 0.00011 -0.21241 0.08453 -0.12775 0.49644 D38 -2.94590 0.00001 -0.11890 0.03174 -0.08729 -3.03319 D39 -0.00704 0.00025 0.00443 -0.00035 0.00413 -0.00291 D40 -3.13682 0.00015 -0.00449 0.00360 -0.00083 -3.13765 D41 3.12395 0.00010 0.01317 -0.00562 0.00757 3.13151 D42 -0.00583 0.00000 0.00426 -0.00167 0.00260 -0.00323 D43 -0.04863 -0.00027 0.03580 -0.02148 0.01430 -0.03434 D44 3.10164 -0.00015 0.02865 -0.01718 0.01152 3.11315 D45 2.96855 -0.00027 0.01016 -0.00827 0.00209 2.97065 D46 0.05955 -0.00011 -0.04266 0.02200 -0.02071 0.03884 D47 -0.18257 -0.00020 0.01734 -0.01142 0.00608 -0.17649 D48 -3.09158 -0.00004 -0.03549 0.01884 -0.01672 -3.10830 D49 -1.99701 -0.00006 -0.06308 0.03525 -0.02784 -2.02485 D50 2.16413 0.00025 -0.05885 0.03297 -0.02582 2.13831 D51 0.08377 0.00024 -0.06091 0.03429 -0.02660 0.05717 D52 -0.71649 0.00009 -0.02890 0.01751 -0.01129 -0.72779 D53 1.99401 0.00005 0.06554 -0.03601 0.02953 2.02354 D54 1.40512 -0.00026 -0.03447 0.02115 -0.01328 1.39184 D55 -2.16756 -0.00030 0.05997 -0.03237 0.02754 -2.14002 D56 -2.79839 -0.00006 -0.03091 0.01894 -0.01187 -2.81026 D57 -0.08789 -0.00009 0.06353 -0.03458 0.02895 -0.05893 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.154974 0.001800 NO RMS Displacement 0.035644 0.001200 NO Predicted change in Energy=-4.761682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329056 1.316863 -0.092536 2 6 0 -2.583085 0.718223 1.222503 3 6 0 -2.368632 -0.591459 1.431748 4 6 0 -1.813010 -1.466036 0.330786 5 6 0 -2.219182 -0.963522 -1.067174 6 6 0 -2.135305 0.542643 -1.175202 7 1 0 -2.325936 2.401605 -0.177755 8 1 0 -2.935499 1.361518 2.025582 9 1 0 -2.532313 -1.030397 2.413619 10 1 0 -0.713215 -1.471751 0.410053 11 1 0 -1.595468 -1.443888 -1.829984 12 1 0 -1.988523 0.987361 -2.157409 13 1 0 -2.133044 -2.506665 0.461378 14 1 0 -3.257392 -1.268622 -1.285651 15 6 0 2.800186 1.312869 -0.334121 16 6 0 1.609793 0.725307 -0.291809 17 6 0 3.154725 -0.856454 0.103505 18 1 0 3.361932 -1.203735 1.126215 19 1 0 3.497902 -1.597388 -0.630541 20 8 0 3.817719 0.389928 -0.125831 21 8 0 1.748395 -0.637515 -0.055086 22 1 0 3.104599 2.333762 -0.500061 23 1 0 0.600230 1.087995 -0.406747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467047 0.000000 3 C 2.442683 1.343518 0.000000 4 C 2.861823 2.481766 1.511859 0.000000 5 C 2.482367 2.864142 2.530884 1.540061 0.000000 6 C 1.345036 2.445470 2.852510 2.531140 1.512362 7 H 1.088089 2.204682 3.398640 3.934509 3.482319 8 H 2.203677 1.087639 2.118513 3.482438 3.934979 9 H 3.439731 2.116366 1.087901 2.246190 3.495488 10 H 3.261887 2.992069 2.135223 1.102663 2.169892 11 H 3.343445 3.868823 3.458802 2.171807 1.096198 12 H 2.118546 3.442345 3.939441 3.498725 2.246722 13 H 3.868411 3.343913 2.159892 1.096532 2.173748 14 H 2.995007 3.270027 2.938145 2.176713 1.103947 15 C 5.134929 5.635272 5.784586 5.426416 5.559980 16 C 3.988005 4.457962 4.531268 4.111593 4.256100 17 C 5.901999 6.054274 5.686996 5.010154 5.500984 18 H 6.342406 6.248714 5.771273 5.242283 6.001457 19 H 6.537258 6.765666 6.299297 5.398814 5.768663 20 O 6.216362 6.549510 6.454464 5.946277 6.257964 21 O 4.521791 4.715080 4.377523 3.676812 4.107586 22 H 5.542993 6.158486 6.499620 6.269901 6.287793 23 H 2.954966 3.595091 3.874889 3.590370 3.548798 6 7 8 9 10 6 C 0.000000 7 H 2.118250 0.000000 8 H 3.399395 2.511582 0.000000 9 H 3.938490 4.305397 2.456499 0.000000 10 H 2.931409 4.236658 3.946630 2.741931 0.000000 11 H 2.160202 4.248678 4.952916 4.365411 2.407678 12 H 1.088140 2.456209 4.305133 5.026067 3.776970 13 H 3.460734 4.953465 4.248941 2.479925 1.757724 14 H 2.133532 3.945328 4.240933 3.777179 3.064231 15 C 5.065544 5.242797 6.202310 6.440226 4.544435 16 C 3.852209 4.279363 5.141473 5.249655 3.273537 17 C 5.619340 6.382140 6.760519 6.140788 3.928552 18 H 6.210151 6.859348 6.859083 6.035691 4.146268 19 H 6.050571 7.079128 7.562987 6.778781 4.339600 20 O 6.046734 6.464831 7.153917 6.984914 4.927716 21 O 4.210767 5.084434 5.501289 4.957148 2.640422 22 H 5.578577 5.440515 6.618680 7.182052 5.466804 23 H 2.893283 3.215658 4.300282 4.717506 2.990752 11 12 13 14 15 11 H 0.000000 12 H 2.484487 0.000000 13 H 2.582406 4.368884 0.000000 14 H 1.757558 2.731200 2.418474 0.000000 15 C 5.399916 5.134401 6.289548 6.653101 0.000000 16 C 4.164744 4.061652 5.002175 5.352847 1.328177 17 C 5.162150 5.913069 5.550834 6.573803 2.241245 18 H 5.776902 6.649095 5.686333 7.045336 2.963350 19 H 5.234944 6.254048 5.807462 6.794943 3.007369 20 O 5.964026 6.180347 6.644293 7.358883 1.389453 21 O 3.870648 4.585252 4.338896 5.193312 2.233411 22 H 6.174947 5.522635 7.196319 7.353180 1.078158 23 H 3.641034 3.126754 4.598478 4.605145 2.212611 16 17 18 19 20 16 C 0.000000 17 C 2.246120 0.000000 18 H 2.966814 1.099761 0.000000 19 H 3.012409 1.097987 1.805448 0.000000 20 O 2.239411 1.430253 2.077288 2.075196 0.000000 21 O 1.390155 1.432079 2.078360 2.076844 2.311438 22 H 2.205661 3.247197 3.901908 3.952929 2.104063 23 H 1.078875 3.250643 3.902435 3.957002 3.304307 21 22 23 21 O 0.000000 22 H 3.296329 0.000000 23 H 2.102220 2.798662 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 -2.289404 1.430575 0.074721 2 6 0 -2.641056 0.604014 1.234619 3 6 0 -2.496101 -0.731026 1.193406 4 6 0 -1.920016 -1.405340 -0.030989 5 6 0 -2.226621 -0.621495 -1.320705 6 6 0 -2.070891 0.870495 -1.128477 7 1 0 -2.233988 2.509617 0.203311 8 1 0 -3.008293 1.098281 2.131167 9 1 0 -2.732383 -1.341699 2.062186 10 1 0 -0.827519 -1.485309 0.095194 11 1 0 -1.583802 -0.978477 -2.133723 12 1 0 -1.851194 1.487804 -1.997219 13 1 0 -2.292110 -2.432890 -0.120814 14 1 0 -3.263718 -0.822497 -1.641218 15 6 0 2.840241 1.197736 0.068784 16 6 0 1.624661 0.677858 -0.058293 17 6 0 3.074685 -1.031116 0.089680 18 1 0 3.210167 -1.579791 1.033118 19 1 0 3.424641 -1.633865 -0.758731 20 8 0 3.803334 0.198647 0.138447 21 8 0 1.690114 -0.710471 -0.086392 22 1 0 3.197821 2.213609 0.119418 23 1 0 0.639804 1.109604 -0.145604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0712074 0.4737669 0.4503144 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 571.0897311382 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005579 -0.003946 0.000110 Ang= 0.78 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=164757679. 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) = -500.532278098 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0094 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 0.000268560 -0.000025440 -0.000131195 2 6 -0.000481148 -0.000279599 0.000244751 3 6 -0.000299403 0.000117633 -0.000159067 4 6 0.000816211 0.000150872 0.000041369 5 6 -0.000607333 -0.000198471 -0.000009724 6 6 0.000075351 0.000032132 -0.000117060 7 1 -0.000100537 0.000027002 -0.000091398 8 1 0.000090790 -0.000074570 0.000088146 9 1 0.000217614 0.000039281 0.000080437 10 1 -0.000159445 -0.000181022 0.000353083 11 1 -0.000058521 0.000109193 0.000003249 12 1 -0.000077980 0.000001893 -0.000060116 13 1 -0.000074646 0.000096983 -0.000043772 14 1 0.000103675 0.000158905 -0.000143263 15 6 0.000316627 -0.000025214 0.000283295 16 6 0.000235161 -0.000218113 0.000177402 17 6 -0.000598064 0.001282586 -0.000302436 18 1 0.000058064 -0.000172373 0.000173220 19 1 -0.000000803 -0.000270972 0.000143694 20 8 -0.000231457 -0.000452021 -0.000264316 21 8 0.000608020 -0.000451411 -0.000118492 22 1 -0.000121741 0.000088837 0.000033242 23 1 0.000021003 0.000243887 -0.000181052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282586 RMS 0.000287010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296374 RMS 0.000209951 Search for a local minimum. Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 19 20 21 22 24 25 DE= 2.25D-05 DEPred=-4.76D-05 R=-4.73D-01 Trust test=-4.73D-01 RLast= 2.78D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00008 0.00227 0.00347 0.00391 Eigenvalues --- 0.00530 0.01228 0.01569 0.01663 0.01892 Eigenvalues --- 0.02008 0.02329 0.02371 0.02512 0.02763 Eigenvalues --- 0.03929 0.04586 0.05463 0.05776 0.05840 Eigenvalues --- 0.07135 0.07527 0.08467 0.09406 0.09699 Eigenvalues --- 0.11067 0.11494 0.11969 0.15695 0.15949 Eigenvalues --- 0.15976 0.15989 0.16099 0.16865 0.19392 Eigenvalues --- 0.20770 0.21747 0.22522 0.23502 0.27751 Eigenvalues --- 0.28860 0.31047 0.31585 0.32493 0.32833 Eigenvalues --- 0.33072 0.33615 0.33863 0.34939 0.35063 Eigenvalues --- 0.35104 0.35138 0.35152 0.35980 0.36697 Eigenvalues --- 0.37676 0.40548 0.42837 0.48802 0.52180 Eigenvalues --- 0.53773 0.57222 0.72347 Eigenvalue 1 is 3.83D-07 Eigenvector: D37 D30 D28 D29 D38 1 -0.49224 0.42993 0.42982 0.42806 -0.38240 R15 A25 D54 D56 D52 1 -0.12808 0.07772 -0.07319 -0.06991 -0.06796 Eigenvalue 2 is 7.97D-05 Eigenvector: D38 D53 D57 D49 D55 1 -0.35131 -0.34687 -0.34298 0.33518 -0.33399 D51 D50 D46 D48 D43 1 0.32465 0.31925 0.23485 0.19080 -0.18583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.11275734D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.35163 -0.63092 0.12159 0.59556 1.26541 Iteration 1 RMS(Cart)= 0.03555134 RMS(Int)= 0.00079056 Iteration 2 RMS(Cart)= 0.00403557 RMS(Int)= 0.00015869 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00015865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77232 0.00032 0.00150 0.00051 0.00201 2.77433 R2 2.54175 0.00001 0.00020 -0.00069 -0.00049 2.54126 R3 2.05619 0.00003 0.00011 -0.00010 0.00000 2.05619 R4 2.53888 -0.00024 -0.00024 -0.00044 -0.00069 2.53819 R5 2.05534 -0.00001 -0.00009 0.00000 -0.00009 2.05526 R6 2.85700 0.00002 -0.00045 0.00087 0.00042 2.85742 R7 2.05583 0.00002 0.00015 0.00007 0.00022 2.05605 R8 2.91029 0.00039 0.00108 -0.00012 0.00097 2.91126 R9 2.08373 0.00015 -0.00079 -0.00078 -0.00157 2.08216 R10 2.07215 -0.00008 -0.00023 -0.00024 -0.00047 2.07167 R11 2.85795 -0.00003 -0.00032 0.00125 0.00093 2.85889 R12 2.07151 -0.00008 -0.00006 -0.00013 -0.00019 2.07132 R13 2.08616 -0.00011 -0.00063 -0.00028 -0.00090 2.08525 R14 2.05629 0.00004 0.00013 0.00007 0.00020 2.05649 R15 4.98967 0.00028 -0.06371 0.06565 0.00194 4.99162 R16 2.50989 0.00003 0.00061 -0.00150 -0.00097 2.50892 R17 2.62569 -0.00025 -0.00155 0.00168 0.00022 2.62591 R18 2.03742 0.00004 0.00010 0.00031 0.00041 2.03783 R19 2.62701 0.00012 -0.00062 0.00139 0.00064 2.62765 R20 2.03878 0.00008 0.00050 -0.00004 0.00045 2.03923 R21 2.07825 0.00023 -0.00111 0.00042 -0.00069 2.07756 R22 2.07490 0.00009 0.00449 -0.00408 0.00041 2.07531 R23 2.70279 -0.00046 -0.00327 0.00274 -0.00039 2.70240 R24 2.70624 -0.00059 -0.00410 0.00271 -0.00139 2.70485 A1 2.10783 0.00002 0.00002 -0.00009 -0.00006 2.10777 A2 2.06861 0.00006 0.00090 -0.00095 -0.00005 2.06856 A3 2.10643 -0.00008 -0.00101 0.00101 0.00000 2.10643 A4 2.10569 -0.00006 -0.00108 0.00028 -0.00080 2.10489 A5 2.06760 0.00014 0.00215 -0.00164 0.00052 2.06812 A6 2.10981 -0.00009 -0.00125 0.00145 0.00021 2.11001 A7 2.10500 0.00017 -0.00037 -0.00007 -0.00044 2.10456 A8 2.10582 -0.00007 -0.00009 0.00055 0.00047 2.10628 A9 2.07047 -0.00010 -0.00014 -0.00029 -0.00043 2.07004 A10 1.95556 -0.00022 -0.00289 0.00219 -0.00070 1.95487 A11 1.89357 0.00005 -0.00075 -0.00089 -0.00165 1.89192 A12 1.93371 -0.00002 -0.00048 0.00039 -0.00008 1.93363 A13 1.90710 0.00053 0.00555 -0.00667 -0.00112 1.90597 A14 1.91856 -0.00005 -0.00255 0.00372 0.00117 1.91973 A15 1.85211 -0.00028 0.00150 0.00098 0.00249 1.85460 A16 1.95538 0.00007 -0.00212 0.00012 -0.00199 1.95339 A17 1.91624 0.00000 0.00103 -0.00112 -0.00009 1.91615 A18 1.91505 0.00017 0.00239 0.00134 0.00373 1.91878 A19 1.93387 -0.00006 -0.00024 -0.00144 -0.00169 1.93218 A20 1.88942 -0.00016 -0.00082 0.00158 0.00075 1.89018 A21 1.85071 -0.00002 -0.00011 -0.00043 -0.00054 1.85017 A22 2.10339 -0.00009 -0.00281 0.00250 -0.00031 2.10308 A23 2.10686 0.00006 0.00059 0.00006 0.00065 2.10750 A24 2.07029 0.00002 0.00168 -0.00232 -0.00064 2.06964 A25 2.72768 0.00130 0.06989 -0.03754 0.03236 2.76003 A26 1.93663 -0.00009 -0.00081 0.00030 -0.00023 1.93640 A27 2.31426 -0.00009 -0.00350 0.00488 0.00126 2.31553 A28 2.03227 0.00018 0.00435 -0.00525 -0.00103 2.03125 A29 1.92810 0.00002 0.00026 0.00023 0.00057 1.92867 A30 2.32756 -0.00028 -0.00550 0.00477 -0.00076 2.32680 A31 2.02751 0.00025 0.00527 -0.00504 0.00021 2.02772 A32 1.92807 -0.00012 -0.00604 0.00478 -0.00123 1.92684 A33 1.91448 -0.00006 0.00088 -0.00025 0.00048 1.91496 A34 1.91376 -0.00005 0.00039 -0.00062 -0.00033 1.91344 A35 1.91344 -0.00002 0.00263 -0.00213 0.00040 1.91384 A36 1.91353 -0.00017 -0.00040 0.00023 -0.00028 1.91325 A37 1.87993 0.00042 0.00277 -0.00220 0.00100 1.88093 A38 1.83736 -0.00009 0.00106 -0.00177 0.00000 1.83736 A39 1.82016 0.00059 0.00871 -0.00549 0.00403 1.82418 A40 2.58244 -0.00035 0.01964 -0.01517 0.00514 2.58758 A41 1.84070 -0.00027 0.00041 -0.00176 -0.00036 1.84035 D1 0.23131 0.00009 0.00674 -0.00249 0.00425 0.23555 D2 -2.92452 0.00006 -0.00526 0.00447 -0.00079 -2.92531 D3 -2.93706 -0.00004 0.00308 -0.00349 -0.00041 -2.93747 D4 0.19029 -0.00007 -0.00892 0.00347 -0.00544 0.18485 D5 0.03418 -0.00004 0.00405 -0.00539 -0.00134 0.03285 D6 3.09648 -0.00011 -0.00382 -0.00202 -0.00585 3.09064 D7 -3.08005 0.00009 0.00775 -0.00433 0.00342 -3.07663 D8 -0.01775 0.00001 -0.00012 -0.00097 -0.00109 -0.01884 D9 0.03925 0.00006 -0.00613 0.00484 -0.00130 0.03795 D10 3.11374 0.00004 -0.01636 0.00830 -0.00806 3.10568 D11 -3.08776 0.00009 0.00612 -0.00227 0.00386 -3.08390 D12 -0.01327 0.00007 -0.00410 0.00120 -0.00290 -0.01617 D13 -0.51910 -0.00010 -0.00372 -0.00021 -0.00393 -0.52303 D14 1.58789 0.00046 0.00090 -0.00777 -0.00687 1.58101 D15 -2.66874 0.00014 0.00201 -0.00689 -0.00489 -2.67363 D16 2.68826 -0.00009 0.00630 -0.00364 0.00266 2.69092 D17 -1.48794 0.00047 0.01092 -0.01120 -0.00028 -1.48822 D18 0.53861 0.00015 0.01203 -0.01032 0.00170 0.54032 D19 0.72249 0.00015 0.01352 -0.00752 0.00599 0.72848 D20 2.87906 0.00012 0.01247 -0.01011 0.00237 2.88143 D21 -1.37667 0.00019 0.01432 -0.01050 0.00381 -1.37286 D22 -1.37664 -0.00013 0.01258 -0.00331 0.00926 -1.36738 D23 0.77993 -0.00016 0.01153 -0.00590 0.00563 0.78557 D24 2.80738 -0.00009 0.01338 -0.00629 0.00708 2.81446 D25 2.88066 -0.00007 0.00902 -0.00277 0.00625 2.88691 D26 -1.24595 -0.00010 0.00797 -0.00535 0.00262 -1.24333 D27 0.78150 -0.00003 0.00982 -0.00575 0.00407 0.78556 D28 -1.56482 -0.00012 0.26357 -0.14494 0.11863 -1.44619 D29 0.57190 -0.00003 0.26299 -0.14694 0.11605 0.68795 D30 2.63972 0.00003 0.26370 -0.14547 0.11823 2.75795 D31 -0.51407 -0.00010 -0.01382 0.01034 -0.00348 -0.51755 D32 2.70518 -0.00003 -0.00607 0.00695 0.00088 2.70606 D33 -2.66070 -0.00011 -0.01347 0.01276 -0.00071 -2.66142 D34 0.55854 -0.00004 -0.00571 0.00936 0.00364 0.56219 D35 1.59995 0.00005 -0.01272 0.01315 0.00043 1.60038 D36 -1.46399 0.00012 -0.00497 0.00976 0.00479 -1.45920 D37 0.49644 0.00010 -0.32241 0.16540 -0.15689 0.33955 D38 -3.03319 -0.00002 -0.17318 0.06058 -0.11273 3.13727 D39 -0.00291 0.00007 0.00391 -0.00413 -0.00018 -0.00309 D40 -3.13765 0.00007 -0.00881 0.00429 -0.00449 3.14104 D41 3.13151 0.00002 0.01689 -0.01621 0.00068 3.13219 D42 -0.00323 0.00001 0.00416 -0.00780 -0.00362 -0.00685 D43 -0.03434 -0.00012 0.05331 -0.04309 0.01021 -0.02412 D44 3.11315 -0.00007 0.04267 -0.03320 0.00949 3.12264 D45 2.97065 -0.00016 0.02484 -0.01017 0.01481 2.98545 D46 0.03884 0.00000 -0.05937 0.04949 -0.00991 0.02893 D47 -0.17649 -0.00016 0.03512 -0.01695 0.01829 -0.15820 D48 -3.10830 0.00000 -0.04908 0.04271 -0.00643 -3.11473 D49 -2.02485 -0.00002 -0.09075 0.07434 -0.01644 -2.04129 D50 2.13831 0.00017 -0.08550 0.06994 -0.01548 2.12283 D51 0.05717 0.00014 -0.08815 0.07216 -0.01597 0.04120 D52 -0.72779 0.00009 -0.05731 0.02927 -0.02794 -0.75573 D53 2.02354 0.00006 0.09347 -0.07660 0.01690 2.04044 D54 1.39184 -0.00019 -0.06479 0.03495 -0.02984 1.36200 D55 -2.14002 -0.00022 0.08599 -0.07093 0.01500 -2.12502 D56 -2.81026 -0.00006 -0.06022 0.03122 -0.02893 -2.83918 D57 -0.05893 -0.00009 0.09056 -0.07465 0.01592 -0.04301 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.129171 0.001800 NO RMS Displacement 0.037135 0.001200 NO Predicted change in Energy=-1.997237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330356 1.314521 -0.090993 2 6 0 -2.553768 0.710697 1.228412 3 6 0 -2.339035 -0.600444 1.425539 4 6 0 -1.816183 -1.471312 0.305449 5 6 0 -2.262829 -0.962087 -1.078228 6 6 0 -2.171800 0.544459 -1.181998 7 1 0 -2.325514 2.399608 -0.171655 8 1 0 -2.878761 1.352216 2.044313 9 1 0 -2.472135 -1.042868 2.410589 10 1 0 -0.715356 -1.474644 0.352410 11 1 0 -1.663822 -1.441378 -1.861107 12 1 0 -2.053366 0.992288 -2.166734 13 1 0 -2.132399 -2.512106 0.441795 14 1 0 -3.307962 -1.260025 -1.269467 15 6 0 2.814069 1.312995 -0.339496 16 6 0 1.624123 0.724806 -0.312015 17 6 0 3.160333 -0.846601 0.149465 18 1 0 3.349041 -1.182967 1.178988 19 1 0 3.517185 -1.596052 -0.569587 20 8 0 3.826932 0.397306 -0.081569 21 8 0 1.757527 -0.631614 -0.036702 22 1 0 3.122719 2.329760 -0.523384 23 1 0 0.617178 1.084082 -0.458542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468110 0.000000 3 C 2.442752 1.343153 0.000000 4 C 2.860491 2.481342 1.512081 0.000000 5 C 2.482365 2.864165 2.530898 1.540573 0.000000 6 C 1.344778 2.446142 2.852722 2.530276 1.512857 7 H 1.088091 2.205608 3.398753 3.933328 3.482355 8 H 2.204926 1.087594 2.118270 3.482102 3.935179 9 H 3.440247 2.116411 1.088016 2.246209 3.496024 10 H 3.253348 2.987115 2.133580 1.101833 2.168897 11 H 3.342536 3.868921 3.459064 2.172112 1.096096 12 H 2.118786 3.443357 3.939902 3.498181 2.246842 13 H 3.868607 3.344065 2.159838 1.096282 2.174866 14 H 2.995463 3.269855 2.938865 2.179543 1.103468 15 C 5.150424 5.624480 5.773307 5.441282 5.612185 16 C 4.004313 4.452853 4.525705 4.127942 4.305936 17 C 5.905585 6.019988 5.650841 5.017999 5.561587 18 H 6.332918 6.199319 5.723139 5.246499 6.052842 19 H 6.549368 6.738721 6.266344 5.406113 5.836882 20 O 6.225236 6.521319 6.425420 5.957035 6.318739 21 O 4.527823 4.689305 4.349820 3.686945 4.166203 22 H 5.563605 6.157326 6.497318 6.287119 6.336263 23 H 2.979288 3.611112 3.889291 3.610397 3.586817 6 7 8 9 10 6 C 0.000000 7 H 2.118017 0.000000 8 H 3.400198 2.512692 0.000000 9 H 3.939098 4.305824 2.456814 0.000000 10 H 2.924451 4.228130 3.941319 2.740220 0.000000 11 H 2.159347 4.247970 4.953034 4.365726 2.408391 12 H 1.088247 2.456614 4.306244 5.026839 3.771221 13 H 3.461336 4.953639 4.249482 2.479965 1.758501 14 H 2.134170 3.945036 4.241362 3.780024 3.065640 15 C 5.114621 5.255874 6.171903 6.407574 4.550440 16 C 3.898516 4.292354 5.120732 5.226526 3.279056 17 C 5.669170 6.382438 6.700441 6.072553 3.931488 18 H 6.248035 6.845411 6.779488 5.951685 4.157840 19 H 6.109123 7.089484 7.512182 6.712631 4.333500 20 O 6.100605 6.470697 7.099123 6.925547 4.932030 21 O 4.258457 5.087017 5.455398 4.903917 2.641450 22 H 5.626100 5.460021 6.600486 7.161369 5.474608 23 H 2.931379 3.236101 4.307872 4.722254 2.996727 11 12 13 14 15 11 H 0.000000 12 H 2.483522 0.000000 13 H 2.582514 4.369376 0.000000 14 H 1.756736 2.729838 2.424474 0.000000 15 C 5.472968 5.208990 6.301536 6.705561 0.000000 16 C 4.231149 4.127403 5.015704 5.402012 1.327664 17 C 5.260098 5.994076 5.556292 6.634993 2.241168 18 H 5.868368 6.716516 5.688255 7.093416 2.970154 19 H 5.341796 6.346764 5.812043 6.869161 3.001644 20 O 6.057713 6.267361 6.652233 7.420550 1.389569 21 O 3.961035 4.658003 4.347037 5.251075 2.233712 22 H 6.238746 5.592967 7.210513 7.402490 1.078374 23 H 3.680774 3.171459 4.615555 4.643185 2.211991 16 17 18 19 20 16 C 0.000000 17 C 2.245489 0.000000 18 H 2.972882 1.099396 0.000000 19 H 3.006061 1.098206 1.804558 0.000000 20 O 2.238912 1.430047 2.077173 2.075471 0.000000 21 O 1.390492 1.431343 2.077212 2.076175 2.311520 22 H 2.205979 3.247062 3.910057 3.945851 2.103686 23 H 1.079114 3.250361 3.909487 3.950378 3.303980 21 22 23 21 O 0.000000 22 H 3.297021 0.000000 23 H 2.102845 2.798866 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 -2.290861 1.428133 0.121793 2 6 0 -2.601282 0.572256 1.273514 3 6 0 -2.456967 -0.760717 1.193419 4 6 0 -1.925424 -1.402544 -0.068289 5 6 0 -2.285173 -0.588472 -1.325760 6 6 0 -2.119458 0.898601 -1.102398 7 1 0 -2.231833 2.503791 0.274822 8 1 0 -2.932389 1.043686 2.196002 9 1 0 -2.654707 -1.393380 2.056214 10 1 0 -0.829176 -1.476381 0.014316 11 1 0 -1.674551 -0.923672 -2.172052 12 1 0 -1.936116 1.537279 -1.964231 13 1 0 -2.295612 -2.429595 -0.168091 14 1 0 -3.333396 -0.781192 -1.611644 15 6 0 2.853869 1.195719 0.053925 16 6 0 1.637774 0.681498 -0.085295 17 6 0 3.076773 -1.034158 0.082132 18 1 0 3.203108 -1.590459 1.021941 19 1 0 3.430287 -1.633142 -0.767751 20 8 0 3.810332 0.191812 0.144766 21 8 0 1.695303 -0.707709 -0.101486 22 1 0 3.217525 2.209791 0.101923 23 1 0 0.656276 1.118556 -0.185939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0621961 0.4714215 0.4486503 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 570.4898156830 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009650 -0.003708 0.000230 Ang= -1.18 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=164757679. 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) = -500.532270304 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 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 -0.000290499 -0.000070932 0.000495447 2 6 -0.000013952 0.000287731 -0.000287182 3 6 0.000063778 -0.000260947 -0.000038662 4 6 -0.000060200 0.000560885 -0.000247378 5 6 0.000096210 0.000197490 0.000116653 6 6 -0.000173507 -0.000343194 -0.000369846 7 1 0.000003710 0.000023423 -0.000037897 8 1 0.000016153 -0.000030710 0.000032911 9 1 -0.000025348 0.000045211 -0.000035926 10 1 0.000351009 -0.000392977 0.000426322 11 1 -0.000009604 -0.000056349 -0.000042425 12 1 0.000071513 0.000045528 0.000049207 13 1 -0.000022286 -0.000056216 -0.000095100 14 1 -0.000149945 0.000038240 0.000090151 15 6 0.001031317 0.000184372 0.000216186 16 6 -0.000675064 -0.000487054 0.000138437 17 6 -0.000272212 0.000748679 -0.000224848 18 1 0.000137454 -0.000120841 0.000281214 19 1 0.000071828 -0.000256280 0.000029373 20 8 -0.000277047 -0.000325961 -0.000262839 21 8 0.000285494 0.000170117 -0.000184670 22 1 -0.000286455 -0.000026089 0.000091705 23 1 0.000127654 0.000125873 -0.000140833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031317 RMS 0.000271675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000623255 RMS 0.000159264 Search for a local minimum. Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 18 19 20 21 22 24 25 26 DE= 7.79D-06 DEPred=-2.00D-05 R=-3.90D-01 Trust test=-3.90D-01 RLast= 2.93D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00004 0.00192 0.00303 0.00423 Eigenvalues --- 0.00573 0.01051 0.01573 0.01655 0.01824 Eigenvalues --- 0.01994 0.02325 0.02382 0.02476 0.02872 Eigenvalues --- 0.03979 0.04688 0.05276 0.05713 0.05834 Eigenvalues --- 0.06859 0.07197 0.08344 0.09091 0.09463 Eigenvalues --- 0.11037 0.11492 0.11888 0.14167 0.15910 Eigenvalues --- 0.15947 0.15973 0.16008 0.16295 0.18705 Eigenvalues --- 0.20358 0.21430 0.22309 0.23593 0.26641 Eigenvalues --- 0.27936 0.31030 0.31478 0.32323 0.32849 Eigenvalues --- 0.33057 0.33636 0.33684 0.34540 0.35059 Eigenvalues --- 0.35104 0.35128 0.35144 0.35690 0.36659 Eigenvalues --- 0.37566 0.40613 0.42988 0.45656 0.53322 Eigenvalues --- 0.55071 0.58140 1.06967 Eigenvalue 1 is 1.26D-07 Eigenvector: D37 D28 D30 D29 D38 1 -0.49203 0.42948 0.42746 0.42745 -0.34081 R15 D53 D57 D49 A25 1 -0.11412 0.09122 0.08883 -0.08715 0.08520 Eigenvalue 2 is 4.11D-05 Eigenvector: D38 D53 D57 D49 D55 1 -0.43687 -0.33313 -0.32796 0.31995 -0.31371 D51 D50 D46 D48 D43 1 0.31205 0.30416 0.22283 0.19253 -0.18052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.99198013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07350 0.17009 -0.57852 0.00929 0.32564 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.03219819 RMS(Int)= 0.00101169 Iteration 2 RMS(Cart)= 0.00114290 RMS(Int)= 0.00026012 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00026012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77433 -0.00030 -0.00002 -0.00007 -0.00009 2.77423 R2 2.54126 0.00026 0.00019 -0.00047 -0.00028 2.54098 R3 2.05619 0.00003 0.00002 -0.00005 -0.00003 2.05616 R4 2.53819 0.00013 0.00012 -0.00047 -0.00034 2.53785 R5 2.05526 0.00000 0.00000 0.00000 0.00000 2.05525 R6 2.85742 -0.00009 -0.00023 0.00081 0.00058 2.85800 R7 2.05605 -0.00005 -0.00001 0.00004 0.00003 2.05608 R8 2.91126 0.00001 0.00003 0.00023 0.00026 2.91152 R9 2.08216 0.00051 0.00006 -0.00035 -0.00029 2.08187 R10 2.07167 0.00005 -0.00003 0.00007 0.00004 2.07171 R11 2.85889 -0.00019 -0.00034 0.00134 0.00100 2.85988 R12 2.07132 0.00005 0.00005 -0.00015 -0.00010 2.07123 R13 2.08525 0.00012 0.00005 -0.00014 -0.00009 2.08516 R14 2.05649 -0.00002 -0.00001 0.00000 -0.00001 2.05648 R15 4.99162 0.00015 -0.03291 0.05937 0.02646 5.01808 R16 2.50892 0.00054 0.00036 -0.00143 -0.00097 2.50796 R17 2.62591 -0.00022 -0.00044 0.00172 0.00114 2.62705 R18 2.03783 -0.00012 -0.00004 0.00024 0.00020 2.03803 R19 2.62765 -0.00019 -0.00035 0.00159 0.00145 2.62910 R20 2.03923 -0.00006 0.00002 0.00016 0.00018 2.03941 R21 2.07756 0.00032 0.00010 0.00066 0.00076 2.07832 R22 2.07531 0.00018 0.00084 -0.00479 -0.00394 2.07136 R23 2.70240 -0.00032 -0.00081 0.00360 0.00260 2.70500 R24 2.70485 -0.00011 -0.00088 0.00374 0.00287 2.70772 A1 2.10777 -0.00001 0.00003 -0.00032 -0.00029 2.10748 A2 2.06856 0.00004 0.00034 -0.00084 -0.00051 2.06805 A3 2.10643 -0.00003 -0.00037 0.00111 0.00074 2.10717 A4 2.10489 0.00001 -0.00019 0.00047 0.00027 2.10516 A5 2.06812 0.00004 0.00052 -0.00171 -0.00120 2.06692 A6 2.11001 -0.00005 -0.00036 0.00134 0.00099 2.11100 A7 2.10456 0.00010 -0.00022 0.00056 0.00034 2.10490 A8 2.10628 -0.00007 -0.00007 -0.00008 -0.00015 2.10613 A9 2.07004 -0.00002 0.00019 -0.00015 0.00003 2.07007 A10 1.95487 -0.00020 -0.00066 0.00155 0.00088 1.95574 A11 1.89192 0.00004 -0.00042 0.00044 0.00003 1.89195 A12 1.93363 0.00007 0.00041 -0.00153 -0.00113 1.93250 A13 1.90597 0.00045 0.00091 -0.00294 -0.00203 1.90395 A14 1.91973 -0.00009 -0.00064 0.00322 0.00258 1.92231 A15 1.85460 -0.00027 0.00048 -0.00096 -0.00048 1.85411 A16 1.95339 0.00019 -0.00050 0.00097 0.00046 1.95385 A17 1.91615 -0.00008 0.00010 0.00023 0.00034 1.91648 A18 1.91878 -0.00006 0.00023 -0.00058 -0.00035 1.91843 A19 1.93218 0.00002 0.00028 -0.00070 -0.00041 1.93177 A20 1.89018 -0.00013 -0.00012 0.00062 0.00050 1.89067 A21 1.85017 0.00006 0.00005 -0.00063 -0.00059 1.84958 A22 2.10308 -0.00010 -0.00070 0.00224 0.00154 2.10461 A23 2.10750 -0.00001 -0.00005 0.00012 0.00007 2.10757 A24 2.06964 0.00012 0.00064 -0.00199 -0.00135 2.06829 A25 2.76003 0.00062 0.01708 -0.04620 -0.02912 2.73091 A26 1.93640 -0.00004 -0.00013 0.00068 0.00012 1.93652 A27 2.31553 -0.00024 -0.00141 0.00531 0.00409 2.31962 A28 2.03125 0.00028 0.00155 -0.00604 -0.00429 2.02696 A29 1.92867 -0.00014 -0.00014 0.00035 0.00008 1.92875 A30 2.32680 -0.00012 -0.00145 0.00604 0.00462 2.33142 A31 2.02772 0.00025 0.00160 -0.00641 -0.00478 2.02293 A32 1.92684 -0.00010 -0.00127 0.00554 0.00423 1.93107 A33 1.91496 -0.00008 0.00010 0.00027 0.00061 1.91557 A34 1.91344 0.00006 0.00018 -0.00138 -0.00106 1.91238 A35 1.91384 0.00000 0.00063 -0.00268 -0.00193 1.91191 A36 1.91325 -0.00007 -0.00008 0.00032 0.00040 1.91365 A37 1.88093 0.00019 0.00049 -0.00228 -0.00243 1.87850 A38 1.83736 0.00000 0.00040 -0.00160 -0.00225 1.83511 A39 1.82418 0.00023 0.00042 -0.00544 -0.00644 1.81774 A40 2.58758 -0.00024 0.00511 -0.01749 -0.01336 2.57422 A41 1.84035 -0.00002 0.00044 -0.00163 -0.00286 1.83749 D1 0.23555 -0.00005 0.00080 -0.00041 0.00038 0.23593 D2 -2.92531 0.00005 -0.00107 0.00531 0.00424 -2.92107 D3 -2.93747 -0.00007 0.00072 -0.00230 -0.00158 -2.93905 D4 0.18485 0.00004 -0.00114 0.00342 0.00228 0.18712 D5 0.03285 -0.00003 0.00155 -0.00661 -0.00506 0.02778 D6 3.09064 -0.00002 -0.00008 -0.00148 -0.00155 3.08908 D7 -3.07663 -0.00002 0.00161 -0.00465 -0.00304 -3.07966 D8 -0.01884 -0.00001 -0.00001 0.00048 0.00047 -0.01837 D9 0.03795 0.00013 -0.00079 0.00247 0.00169 0.03964 D10 3.10568 0.00021 -0.00243 0.00772 0.00530 3.11097 D11 -3.08390 0.00002 0.00111 -0.00335 -0.00225 -3.08614 D12 -0.01617 0.00010 -0.00053 0.00189 0.00136 -0.01481 D13 -0.52303 -0.00005 -0.00127 0.00189 0.00063 -0.52240 D14 1.58101 0.00041 -0.00082 -0.00051 -0.00133 1.57968 D15 -2.67363 0.00015 -0.00026 -0.00227 -0.00253 -2.67616 D16 2.69092 -0.00013 0.00035 -0.00325 -0.00290 2.68802 D17 -1.48822 0.00033 0.00079 -0.00565 -0.00486 -1.49308 D18 0.54032 0.00008 0.00135 -0.00741 -0.00606 0.53426 D19 0.72848 0.00003 0.00341 -0.00861 -0.00520 0.72328 D20 2.88143 0.00013 0.00349 -0.00866 -0.00517 2.87626 D21 -1.37286 0.00012 0.00374 -0.00963 -0.00589 -1.37875 D22 -1.36738 -0.00020 0.00374 -0.00818 -0.00443 -1.37181 D23 0.78557 -0.00010 0.00382 -0.00823 -0.00440 0.78116 D24 2.81446 -0.00011 0.00407 -0.00920 -0.00512 2.80934 D25 2.88691 -0.00009 0.00300 -0.00715 -0.00414 2.88276 D26 -1.24333 0.00001 0.00308 -0.00720 -0.00411 -1.24744 D27 0.78556 0.00000 0.00333 -0.00817 -0.00483 0.78073 D28 -1.44619 -0.00004 0.10438 -0.16140 -0.05703 -1.50321 D29 0.68795 0.00002 0.10387 -0.16104 -0.05718 0.63078 D30 2.75795 0.00000 0.10385 -0.15931 -0.05545 2.70249 D31 -0.51755 -0.00002 -0.00358 0.01091 0.00733 -0.51022 D32 2.70606 -0.00002 -0.00196 0.00579 0.00383 2.70989 D33 -2.66142 -0.00007 -0.00356 0.01042 0.00687 -2.65455 D34 0.56219 -0.00007 -0.00194 0.00531 0.00337 0.56556 D35 1.60038 -0.00007 -0.00370 0.01121 0.00751 1.60789 D36 -1.45920 -0.00007 -0.00208 0.00609 0.00401 -1.45519 D37 0.33955 0.00008 -0.11655 0.18365 0.06693 0.40647 D38 3.13727 0.00003 -0.08944 0.05207 -0.03719 3.10008 D39 -0.00309 0.00009 0.00152 -0.00988 -0.00847 -0.01156 D40 3.14104 0.00007 -0.00045 0.00430 0.00375 -3.13840 D41 3.13219 0.00005 0.00294 -0.02030 -0.01738 3.11482 D42 -0.00685 0.00003 0.00097 -0.00612 -0.00517 -0.01202 D43 -0.02412 -0.00013 0.00642 -0.04718 -0.04070 -0.06482 D44 3.12264 -0.00009 0.00527 -0.03867 -0.03346 3.08919 D45 2.98545 -0.00012 0.00702 -0.01147 -0.00484 2.98062 D46 0.02893 -0.00002 -0.00878 0.06253 0.05382 0.08274 D47 -0.15820 -0.00010 0.00860 -0.02295 -0.01466 -0.17286 D48 -3.11473 0.00000 -0.00720 0.05105 0.04400 -3.07073 D49 -2.04129 -0.00003 -0.01218 0.08704 0.07490 -1.96639 D50 2.12283 0.00014 -0.01107 0.08171 0.07050 2.19333 D51 0.04120 0.00012 -0.01161 0.08419 0.07254 0.11374 D52 -0.75573 0.00002 -0.01428 0.04088 0.02638 -0.72934 D53 2.04044 -0.00001 0.01300 -0.09169 -0.07868 1.96176 D54 1.36200 -0.00010 -0.01579 0.04707 0.03120 1.39320 D55 -2.12502 -0.00013 0.01149 -0.08550 -0.07386 -2.19888 D56 -2.83918 -0.00003 -0.01480 0.04268 0.02767 -2.81151 D57 -0.04301 -0.00007 0.01249 -0.08989 -0.07739 -0.12040 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.135470 0.001800 NO RMS Displacement 0.032393 0.001200 NO Predicted change in Energy=-1.484458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299574 1.316410 -0.072381 2 6 0 -2.546800 0.704020 1.238749 3 6 0 -2.351775 -0.611311 1.427004 4 6 0 -1.824727 -1.479628 0.306487 5 6 0 -2.244135 -0.953364 -1.079488 6 6 0 -2.138430 0.553727 -1.167998 7 1 0 -2.281140 2.402035 -0.142990 8 1 0 -2.876687 1.343000 2.054675 9 1 0 -2.507423 -1.061053 2.405431 10 1 0 -0.724882 -1.496712 0.367674 11 1 0 -1.636783 -1.430364 -1.857247 12 1 0 -2.003668 1.008251 -2.147549 13 1 0 -2.154800 -2.517512 0.431897 14 1 0 -3.288293 -1.240945 -1.290584 15 6 0 2.788384 1.310844 -0.370714 16 6 0 1.603603 0.714443 -0.326713 17 6 0 3.153383 -0.836965 0.153659 18 1 0 3.322604 -1.111279 1.205169 19 1 0 3.531269 -1.618764 -0.515271 20 8 0 3.812315 0.400419 -0.135596 21 8 0 1.751555 -0.645426 -0.072797 22 1 0 3.091572 2.328386 -0.559924 23 1 0 0.590253 1.062427 -0.456009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468061 0.000000 3 C 2.442742 1.342971 0.000000 4 C 2.861267 2.481698 1.512387 0.000000 5 C 2.483789 2.865789 2.532012 1.540708 0.000000 6 C 1.344630 2.445769 2.852520 2.531215 1.513384 7 H 1.088075 2.205229 3.398548 3.934165 3.483834 8 H 2.204117 1.087592 2.118688 3.482817 3.936545 9 H 3.440216 2.116171 1.088032 2.246519 3.496509 10 H 3.253761 2.986868 2.133752 1.101679 2.167403 11 H 3.342126 3.868969 3.459533 2.172439 1.096045 12 H 2.118690 3.443046 3.939745 3.499122 2.246444 13 H 3.869653 3.344091 2.159315 1.096302 2.176884 14 H 3.000275 3.275703 2.942582 2.179365 1.103418 15 C 5.096700 5.605604 5.774748 5.433795 5.563744 16 C 3.957504 4.435834 4.525281 4.119264 4.260673 17 C 5.867100 6.003677 5.655006 5.021748 5.537815 18 H 6.255772 6.143805 5.700680 5.238160 6.019399 19 H 6.542945 6.739053 6.276751 5.420456 5.840924 20 O 6.180471 6.513013 6.439046 5.958712 6.277280 21 O 4.501160 4.692229 4.368968 3.691821 4.132044 22 H 5.506927 6.137184 6.497671 6.278665 6.285666 23 H 2.926222 3.583540 3.873328 3.588255 3.533538 6 7 8 9 10 6 C 0.000000 7 H 2.118313 0.000000 8 H 3.399058 2.511167 0.000000 9 H 3.938663 4.305651 2.457409 0.000000 10 H 2.925869 4.228823 3.942107 2.742209 0.000000 11 H 2.159475 4.247489 4.952983 4.366329 2.405460 12 H 1.088243 2.457210 4.304986 5.026472 3.773127 13 H 3.463011 4.954634 4.249481 2.477994 1.758074 14 H 2.134962 3.950017 4.246993 3.781884 3.063710 15 C 5.048008 5.190629 6.162514 6.432609 4.557480 16 C 3.838802 4.239452 5.112641 5.245716 3.285304 17 C 5.628862 6.333495 6.687889 6.096345 3.939798 18 H 6.182803 6.750026 6.721336 5.952509 4.151155 19 H 6.106657 7.077395 7.512561 6.731074 4.348484 20 O 6.041582 6.413790 7.101302 6.966478 4.943535 21 O 4.215379 5.055153 5.468144 4.945023 2.655454 22 H 5.556266 5.389368 6.589934 7.185428 5.482438 23 H 2.865556 3.183932 4.289747 4.721505 2.992862 11 12 13 14 15 11 H 0.000000 12 H 2.483088 0.000000 13 H 2.586582 4.371200 0.000000 14 H 1.756267 2.728284 2.425154 0.000000 15 C 5.413512 5.119812 6.303615 6.654607 0.000000 16 C 4.176462 4.051441 5.014640 5.355674 1.327153 17 C 5.228915 5.941007 5.574806 6.613943 2.240819 18 H 5.837441 6.640956 5.707660 7.067500 2.938618 19 H 5.342767 6.340432 5.834060 6.873885 3.025786 20 O 6.000709 6.184098 6.666545 7.378801 1.390175 21 O 3.909120 4.597929 4.361081 5.218977 2.234001 22 H 6.178073 5.497707 7.210468 7.346882 1.078479 23 H 3.624523 3.097204 4.597788 4.587500 2.213768 16 17 18 19 20 16 C 0.000000 17 C 2.244870 0.000000 18 H 2.938518 1.099798 0.000000 19 H 3.032377 1.096119 1.805823 0.000000 20 O 2.239094 1.431425 2.079110 2.073702 0.000000 21 O 1.391261 1.432861 2.078078 2.076188 2.311810 22 H 2.207544 3.245376 3.873012 3.971816 2.101566 23 H 1.079208 3.247926 3.866556 3.980186 3.304936 21 22 23 21 O 0.000000 22 H 3.297954 0.000000 23 H 2.100533 2.805361 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 -2.256562 1.431149 0.138809 2 6 0 -2.603272 0.564374 1.271813 3 6 0 -2.482297 -0.769596 1.174548 4 6 0 -1.938133 -1.403429 -0.086188 5 6 0 -2.256433 -0.565120 -1.339067 6 6 0 -2.073595 0.916358 -1.089825 7 1 0 -2.182044 2.503205 0.309247 8 1 0 -2.945441 1.029269 2.193577 9 1 0 -2.711912 -1.411054 2.022854 10 1 0 -0.845283 -1.498040 0.015905 11 1 0 -1.631774 -0.896789 -2.176392 12 1 0 -1.864521 1.563948 -1.939054 13 1 0 -2.324124 -2.422535 -0.205819 14 1 0 -3.300354 -0.738102 -1.651860 15 6 0 2.833889 1.191257 0.060577 16 6 0 1.621089 0.670262 -0.077328 17 6 0 3.066165 -1.036823 0.115183 18 1 0 3.165089 -1.542318 1.086906 19 1 0 3.441406 -1.675610 -0.692667 20 8 0 3.798595 0.192899 0.132761 21 8 0 1.689431 -0.718590 -0.122356 22 1 0 3.195520 2.205974 0.112426 23 1 0 0.634126 1.096995 -0.169481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0634290 0.4754454 0.4520699 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 571.2616622429 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003851 0.002000 0.001350 Ang= -0.52 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=164757679. 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) = -500.532278751 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0094 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 -0.000506704 -0.000170312 0.000593043 2 6 -0.000120688 0.000458405 -0.000324570 3 6 -0.000042116 -0.000402783 -0.000110608 4 6 0.000206141 0.000728440 -0.000043815 5 6 -0.000298235 0.000288027 0.000289414 6 6 -0.000016150 -0.000647271 -0.000587941 7 1 -0.000023377 0.000025062 -0.000131444 8 1 0.000076096 -0.000110280 0.000128180 9 1 0.000088528 0.000046767 -0.000033833 10 1 0.000460705 -0.000384128 0.000520038 11 1 0.000055992 -0.000037555 -0.000004015 12 1 0.000057251 0.000080508 0.000037374 13 1 -0.000087173 -0.000015170 -0.000329966 14 1 -0.000212644 0.000138834 0.000026225 15 6 0.002298391 0.000497341 0.000839670 16 6 -0.001608523 -0.001415927 -0.000049625 17 6 -0.001234880 0.002425834 -0.001011289 18 1 0.000348769 -0.000151311 0.000643878 19 1 0.000083374 -0.000714966 0.000056152 20 8 -0.000761991 -0.001354445 -0.000522176 21 8 0.001580217 0.000061981 0.000216893 22 1 -0.000749051 0.000075432 0.000222221 23 1 0.000406071 0.000577517 -0.000423807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425834 RMS 0.000664891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001938984 RMS 0.000391145 Search for a local minimum. Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 18 19 20 21 22 24 25 26 27 DE= -8.45D-06 DEPred=-1.48D-05 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4090D-02 7.4802D-01 Trust test= 5.69D-01 RLast= 2.49D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00011 0.00124 0.00218 0.00308 Eigenvalues --- 0.00483 0.00748 0.01307 0.01656 0.01790 Eigenvalues --- 0.01980 0.02226 0.02311 0.02457 0.02694 Eigenvalues --- 0.03829 0.03889 0.05145 0.05629 0.05765 Eigenvalues --- 0.06523 0.07178 0.08160 0.08353 0.09256 Eigenvalues --- 0.10822 0.11424 0.11648 0.12613 0.15710 Eigenvalues --- 0.15911 0.15946 0.15979 0.16034 0.17322 Eigenvalues --- 0.20035 0.20886 0.21978 0.23488 0.26337 Eigenvalues --- 0.27404 0.31018 0.31367 0.32018 0.32383 Eigenvalues --- 0.32849 0.33044 0.33660 0.34441 0.34655 Eigenvalues --- 0.35074 0.35129 0.35132 0.35144 0.35628 Eigenvalues --- 0.36686 0.37616 0.41883 0.43187 0.52961 Eigenvalues --- 0.53591 0.55269 1.27170 Eigenvalue 1 is 1.19D-07 Eigenvector: D37 D38 D28 D30 D29 1 0.47424 0.45444 -0.43101 -0.42891 -0.42564 R15 A25 D54 D56 D52 1 0.06019 -0.05592 0.03900 0.03859 0.03736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.73147743D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97828 0.14859 0.60860 -0.98312 0.24765 Iteration 1 RMS(Cart)= 0.01312025 RMS(Int)= 0.00011341 Iteration 2 RMS(Cart)= 0.00011559 RMS(Int)= 0.00007271 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77423 -0.00026 -0.00050 -0.00019 -0.00069 2.77354 R2 2.54098 0.00034 0.00040 -0.00032 0.00009 2.54107 R3 2.05616 0.00003 0.00002 -0.00003 0.00000 2.05616 R4 2.53785 0.00018 0.00033 0.00010 0.00043 2.53827 R5 2.05525 0.00001 0.00001 -0.00006 -0.00005 2.05520 R6 2.85800 -0.00018 -0.00054 0.00057 0.00003 2.85803 R7 2.05608 -0.00006 -0.00005 0.00008 0.00003 2.05611 R8 2.91152 0.00006 -0.00008 -0.00094 -0.00101 2.91050 R9 2.08187 0.00086 0.00042 -0.00001 0.00041 2.08228 R10 2.07171 0.00000 0.00009 0.00013 0.00023 2.07194 R11 2.85988 -0.00048 -0.00087 0.00100 0.00013 2.86001 R12 2.07123 0.00005 0.00010 0.00010 0.00020 2.07142 R13 2.08516 0.00016 0.00022 -0.00002 0.00020 2.08536 R14 2.05648 0.00001 -0.00002 -0.00009 -0.00011 2.05637 R15 5.01808 0.00034 -0.02137 0.02996 0.00859 5.02667 R16 2.50796 0.00108 0.00076 0.00011 0.00083 2.50878 R17 2.62705 -0.00047 -0.00098 0.00097 0.00000 2.62705 R18 2.03803 -0.00018 -0.00016 -0.00003 -0.00019 2.03783 R19 2.62910 -0.00031 -0.00088 0.00077 -0.00016 2.62895 R20 2.03941 -0.00014 -0.00005 -0.00035 -0.00040 2.03901 R21 2.07832 0.00071 0.00019 0.00073 0.00092 2.07923 R22 2.07136 0.00050 0.00170 -0.00159 0.00012 2.07148 R23 2.70500 -0.00121 -0.00146 0.00051 -0.00090 2.70410 R24 2.70772 -0.00105 -0.00117 0.00055 -0.00060 2.70711 A1 2.10748 0.00003 0.00017 -0.00007 0.00010 2.10758 A2 2.06805 0.00011 0.00055 -0.00049 0.00006 2.06810 A3 2.10717 -0.00014 -0.00069 0.00066 -0.00004 2.10713 A4 2.10516 -0.00007 0.00000 0.00002 0.00003 2.10519 A5 2.06692 0.00020 0.00076 -0.00081 -0.00005 2.06687 A6 2.11100 -0.00013 -0.00079 0.00084 0.00005 2.11105 A7 2.10490 0.00015 0.00002 0.00023 0.00025 2.10515 A8 2.10613 -0.00005 -0.00029 0.00022 -0.00007 2.10606 A9 2.07007 -0.00009 0.00019 -0.00024 -0.00005 2.07002 A10 1.95574 -0.00032 -0.00039 0.00026 -0.00012 1.95562 A11 1.89195 0.00005 0.00018 0.00029 0.00048 1.89243 A12 1.93250 0.00016 0.00049 -0.00014 0.00036 1.93286 A13 1.90395 0.00085 0.00194 -0.00193 0.00001 1.90396 A14 1.92231 -0.00027 -0.00182 0.00148 -0.00034 1.92197 A15 1.85411 -0.00045 -0.00034 -0.00004 -0.00039 1.85373 A16 1.95385 0.00034 0.00020 0.00010 0.00030 1.95415 A17 1.91648 -0.00019 -0.00016 0.00057 0.00041 1.91689 A18 1.91843 0.00002 -0.00046 -0.00172 -0.00218 1.91624 A19 1.93177 -0.00002 0.00069 0.00055 0.00124 1.93301 A20 1.89067 -0.00026 -0.00048 -0.00012 -0.00060 1.89008 A21 1.84958 0.00010 0.00019 0.00061 0.00080 1.85039 A22 2.10461 -0.00020 -0.00077 0.00059 -0.00018 2.10444 A23 2.10757 0.00000 -0.00034 0.00017 -0.00017 2.10740 A24 2.06829 0.00019 0.00097 -0.00046 0.00051 2.06880 A25 2.73091 0.00194 0.00562 -0.00775 -0.00212 2.72879 A26 1.93652 -0.00021 -0.00012 -0.00023 -0.00022 1.93630 A27 2.31962 -0.00062 -0.00295 0.00210 -0.00092 2.31870 A28 2.02696 0.00083 0.00309 -0.00192 0.00112 2.02807 A29 1.92875 -0.00038 -0.00026 -0.00056 -0.00074 1.92801 A30 2.33142 -0.00056 -0.00261 0.00219 -0.00045 2.33097 A31 2.02293 0.00094 0.00289 -0.00171 0.00115 2.02408 A32 1.93107 -0.00018 -0.00235 0.00236 0.00002 1.93109 A33 1.91557 -0.00034 -0.00007 -0.00009 -0.00024 1.91533 A34 1.91238 0.00015 0.00074 -0.00090 -0.00021 1.91217 A35 1.91191 0.00002 0.00108 -0.00097 0.00004 1.91196 A36 1.91365 -0.00036 -0.00010 0.00076 0.00060 1.91425 A37 1.87850 0.00074 0.00079 -0.00125 -0.00022 1.87828 A38 1.83511 -0.00009 0.00084 -0.00189 -0.00072 1.83438 A39 1.81774 0.00052 0.00100 -0.00552 -0.00420 1.81354 A40 2.57422 -0.00049 0.00484 -0.00271 0.00234 2.57656 A41 1.83749 -0.00009 0.00095 -0.00198 -0.00053 1.83696 D1 0.23593 -0.00012 -0.00094 -0.00173 -0.00267 0.23327 D2 -2.92107 0.00005 -0.00276 0.00255 -0.00021 -2.92128 D3 -2.93905 -0.00013 0.00006 0.00167 0.00172 -2.93733 D4 0.18712 0.00004 -0.00177 0.00595 0.00418 0.19131 D5 0.02778 0.00001 0.00294 -0.00018 0.00276 0.03055 D6 3.08908 -0.00002 0.00093 0.00434 0.00528 3.09436 D7 -3.07966 0.00001 0.00191 -0.00363 -0.00173 -3.08139 D8 -0.01837 -0.00002 -0.00010 0.00089 0.00079 -0.01758 D9 0.03964 0.00024 -0.00083 0.00171 0.00088 0.04052 D10 3.11097 0.00035 -0.00218 0.00522 0.00303 3.11401 D11 -3.08614 0.00006 0.00103 -0.00267 -0.00164 -3.08778 D12 -0.01481 0.00018 -0.00033 0.00084 0.00051 -0.01429 D13 -0.52240 -0.00011 0.00069 -0.00023 0.00046 -0.52194 D14 1.57968 0.00078 0.00300 -0.00228 0.00072 1.58040 D15 -2.67616 0.00035 0.00297 -0.00224 0.00073 -2.67543 D16 2.68802 -0.00022 0.00203 -0.00368 -0.00165 2.68637 D17 -1.49308 0.00067 0.00434 -0.00574 -0.00139 -1.49448 D18 0.53426 0.00024 0.00431 -0.00569 -0.00138 0.53288 D19 0.72328 0.00014 0.00142 -0.00168 -0.00026 0.72302 D20 2.87626 0.00021 0.00233 -0.00050 0.00183 2.87809 D21 -1.37875 0.00024 0.00220 -0.00043 0.00178 -1.37697 D22 -1.37181 -0.00029 0.00013 -0.00093 -0.00079 -1.37261 D23 0.78116 -0.00022 0.00104 0.00026 0.00130 0.78247 D24 2.80934 -0.00019 0.00091 0.00033 0.00125 2.81059 D25 2.88276 -0.00008 0.00045 -0.00059 -0.00014 2.88262 D26 -1.24744 -0.00001 0.00137 0.00059 0.00196 -1.24549 D27 0.78073 0.00002 0.00124 0.00066 0.00190 0.78263 D28 -1.50321 -0.00006 0.03211 -0.04489 -0.01277 -1.51599 D29 0.63078 0.00011 0.03295 -0.04557 -0.01262 0.61816 D30 2.70249 -0.00002 0.03163 -0.04485 -0.01323 2.68927 D31 -0.51022 -0.00011 -0.00316 0.00166 -0.00151 -0.51173 D32 2.70989 -0.00007 -0.00114 -0.00280 -0.00394 2.70595 D33 -2.65455 -0.00010 -0.00360 0.00046 -0.00315 -2.65770 D34 0.56556 -0.00006 -0.00158 -0.00400 -0.00558 0.55998 D35 1.60789 -0.00005 -0.00394 -0.00051 -0.00445 1.60344 D36 -1.45519 -0.00001 -0.00191 -0.00497 -0.00688 -1.46206 D37 0.40647 0.00018 -0.03284 0.03355 0.00074 0.40721 D38 3.10008 0.00010 -0.00161 -0.00820 -0.00985 3.09023 D39 -0.01156 0.00042 0.00411 -0.00476 -0.00061 -0.01217 D40 -3.13840 0.00020 0.00042 0.00204 0.00248 -3.13592 D41 3.11482 0.00022 0.00696 -0.00933 -0.00235 3.11247 D42 -0.01202 0.00000 0.00327 -0.00253 0.00074 -0.01128 D43 -0.06482 -0.00041 0.01263 -0.02212 -0.00952 -0.07434 D44 3.08919 -0.00024 0.01032 -0.01843 -0.00808 3.08111 D45 2.98062 -0.00046 -0.00110 0.00697 0.00597 2.98658 D46 0.08274 -0.00024 -0.01902 0.02949 0.01046 0.09320 D47 -0.17286 -0.00030 0.00186 0.00153 0.00346 -0.16940 D48 -3.07073 -0.00007 -0.01606 0.02406 0.00796 -3.06278 D49 -1.96639 -0.00010 -0.02524 0.04149 0.01623 -1.95016 D50 2.19333 0.00033 -0.02297 0.03926 0.01632 2.20966 D51 0.11374 0.00032 -0.02392 0.03962 0.01571 0.12945 D52 -0.72934 0.00001 -0.00433 -0.00128 -0.00554 -0.73488 D53 1.96176 0.00001 0.02707 -0.04371 -0.01664 1.94512 D54 1.39320 -0.00035 -0.00683 0.00155 -0.00526 1.38793 D55 -2.19888 -0.00035 0.02457 -0.04088 -0.01637 -2.21525 D56 -2.81151 -0.00010 -0.00513 0.00008 -0.00500 -2.81651 D57 -0.12040 -0.00010 0.02626 -0.04235 -0.01611 -0.13651 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.055825 0.001800 NO RMS Displacement 0.013121 0.001200 NO Predicted change in Energy=-8.991483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300128 1.318095 -0.063082 2 6 0 -2.551286 0.699598 1.244020 3 6 0 -2.357401 -0.616949 1.426477 4 6 0 -1.826546 -1.480198 0.303819 5 6 0 -2.239943 -0.946855 -1.080660 6 6 0 -2.133198 0.560661 -1.161528 7 1 0 -2.279343 2.404026 -0.128100 8 1 0 -2.885397 1.334398 2.061452 9 1 0 -2.518772 -1.071779 2.401636 10 1 0 -0.726744 -1.498994 0.369065 11 1 0 -1.631346 -1.421645 -1.858945 12 1 0 -1.990587 1.020045 -2.137629 13 1 0 -2.157998 -2.518577 0.422357 14 1 0 -3.284312 -1.232113 -1.294403 15 6 0 2.786300 1.305749 -0.389612 16 6 0 1.602486 0.707239 -0.336065 17 6 0 3.156351 -0.833159 0.162581 18 1 0 3.322409 -1.083376 1.221089 19 1 0 3.539102 -1.628685 -0.487229 20 8 0 3.812754 0.398942 -0.151536 21 8 0 1.755179 -0.650258 -0.072882 22 1 0 3.085830 2.322230 -0.589465 23 1 0 0.588409 1.052246 -0.465880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467697 0.000000 3 C 2.442634 1.343197 0.000000 4 C 2.861702 2.482083 1.512405 0.000000 5 C 2.483765 2.865638 2.531476 1.540173 0.000000 6 C 1.344677 2.445559 2.852157 2.531083 1.513453 7 H 1.088074 2.204935 3.398395 3.934307 3.483867 8 H 2.203736 1.087565 2.118898 3.483158 3.936191 9 H 3.440078 2.116343 1.088046 2.246513 3.495674 10 H 3.255500 2.988027 2.134284 1.101896 2.167102 11 H 3.343437 3.869671 3.459580 2.172344 1.096149 12 H 2.118583 3.442763 3.939182 3.498398 2.246789 13 H 3.869871 3.344616 2.159678 1.096423 2.176254 14 H 2.998054 3.272984 2.939520 2.177370 1.103524 15 C 5.096913 5.614801 5.783823 5.433295 5.551116 16 C 3.959553 4.444158 4.532189 4.117352 4.249083 17 C 5.869581 6.007993 5.660888 5.026716 5.538824 18 H 6.247326 6.138388 5.702630 5.245054 6.021333 19 H 6.554389 6.746180 6.281292 5.425678 5.849309 20 O 6.182232 6.522191 6.449262 5.961562 6.269736 21 O 4.507773 4.701274 4.377499 3.695869 4.130930 22 H 5.503990 6.145867 6.506271 6.275974 6.268338 23 H 2.928578 3.592465 3.878792 3.582975 3.517661 6 7 8 9 10 6 C 0.000000 7 H 2.118331 0.000000 8 H 3.398834 2.511084 0.000000 9 H 3.938230 4.305590 2.457606 0.000000 10 H 2.926261 4.229811 3.943611 2.743214 0.000000 11 H 2.160505 4.248704 4.953578 4.366060 2.405892 12 H 1.088185 2.457029 4.304856 5.025896 3.771786 13 H 3.462803 4.954770 4.249842 2.478090 1.758089 14 H 2.134656 3.948637 4.243569 3.777891 3.062598 15 C 5.035124 5.189927 6.178728 6.448836 4.558909 16 C 3.828604 4.241572 5.126647 5.257820 3.284811 17 C 5.628085 6.333296 6.693784 6.105516 3.945174 18 H 6.176032 6.735125 6.714812 5.959297 4.158644 19 H 6.117426 7.088444 7.519961 6.734502 4.352872 20 O 6.033290 6.413623 7.116012 6.983547 4.947750 21 O 4.215561 5.060540 5.479889 4.956568 2.660002 22 H 5.537928 5.385595 6.607475 7.202607 5.482359 23 H 2.851794 3.188324 4.305154 4.731670 2.989245 11 12 13 14 15 11 H 0.000000 12 H 2.483661 0.000000 13 H 2.585529 4.370743 0.000000 14 H 1.756965 2.730746 2.422980 0.000000 15 C 5.395666 5.094687 6.303241 6.641665 0.000000 16 C 4.160407 4.031582 5.012218 5.344183 1.327591 17 C 5.230194 5.934333 5.581257 6.615445 2.239818 18 H 5.843007 6.628219 5.721245 7.070968 2.930817 19 H 5.353317 6.349571 5.837483 6.882425 3.031030 20 O 5.988991 6.165152 6.670169 7.371217 1.390176 21 O 3.905587 4.591716 4.364496 5.217963 2.233718 22 H 6.154668 5.464660 7.207977 7.328643 1.078375 23 H 3.603898 3.073597 4.591567 4.571949 2.213776 16 17 18 19 20 16 C 0.000000 17 C 2.244097 0.000000 18 H 2.930728 1.100283 0.000000 19 H 3.038070 1.096180 1.806285 0.000000 20 O 2.239282 1.430947 2.078895 2.073366 0.000000 21 O 1.391179 1.432543 2.078019 2.076387 2.310979 22 H 2.207424 3.244539 3.864224 3.978145 2.102198 23 H 1.078996 3.247159 3.857655 3.986782 3.304848 21 22 23 21 O 0.000000 22 H 3.297451 0.000000 23 H 2.101028 2.804505 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 -2.258181 1.429483 0.159483 2 6 0 -2.611771 0.545711 1.276646 3 6 0 -2.491342 -0.786920 1.159309 4 6 0 -1.939714 -1.401880 -0.107537 5 6 0 -2.248558 -0.543896 -1.348751 6 6 0 -2.065818 0.933417 -1.075455 7 1 0 -2.182120 2.498521 0.347307 8 1 0 -2.960852 0.996446 2.202809 9 1 0 -2.728889 -1.441383 1.995428 10 1 0 -0.847482 -1.500149 -0.000086 11 1 0 -1.620333 -0.864279 -2.187936 12 1 0 -1.846709 1.593632 -1.912266 13 1 0 -2.326352 -2.418478 -0.246040 14 1 0 -3.291603 -0.710638 -1.668153 15 6 0 2.832209 1.190496 0.062840 16 6 0 1.620125 0.666712 -0.075004 17 6 0 3.068354 -1.036019 0.123266 18 1 0 3.162379 -1.529975 1.101934 19 1 0 3.448845 -1.684004 -0.674827 20 8 0 3.799299 0.194132 0.130548 21 8 0 1.692976 -0.721654 -0.125108 22 1 0 3.190553 2.206209 0.115847 23 1 0 0.632545 1.091659 -0.166321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651910 0.4752061 0.4517682 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 571.2630931513 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005563 0.000678 -0.000017 Ang= -0.64 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=164757679. 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) = -500.532298414 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0094 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 -0.000097519 -0.000120722 0.000458638 2 6 -0.000414085 0.000129281 -0.000242354 3 6 -0.000153626 -0.000260060 -0.000111476 4 6 0.000526969 0.000632561 0.000104078 5 6 -0.000633215 0.000263457 0.000193351 6 6 0.000131518 -0.000635816 -0.000553146 7 1 -0.000084585 0.000026733 -0.000145116 8 1 0.000111692 -0.000117432 0.000171303 9 1 0.000190469 0.000079309 -0.000014419 10 1 0.000357623 -0.000369576 0.000585733 11 1 -0.000007488 0.000064466 0.000036030 12 1 -0.000088254 0.000069779 -0.000029990 13 1 -0.000079688 0.000073702 -0.000290310 14 1 -0.000139888 0.000150868 -0.000150601 15 6 0.001794240 0.000353325 0.000908250 16 6 -0.000888084 -0.001216545 -0.000080892 17 6 -0.001128993 0.002116051 -0.000915644 18 1 0.000317683 -0.000116724 0.000535753 19 1 -0.000039749 -0.000567360 0.000172471 20 8 -0.000677391 -0.001151766 -0.000632714 21 8 0.001394976 -0.000108844 0.000190047 22 1 -0.000630998 0.000125250 0.000217312 23 1 0.000238393 0.000580061 -0.000406304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116051 RMS 0.000569934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067602 RMS 0.000379355 Search for a local minimum. Step number 28 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 18 19 20 21 22 24 25 26 27 28 DE= -1.97D-05 DEPred=-8.99D-06 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 1.4142D-01 1.6432D-01 Trust test= 2.19D+00 RLast= 5.48D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00003 0.00128 0.00275 0.00335 Eigenvalues --- 0.00448 0.00502 0.01338 0.01654 0.01917 Eigenvalues --- 0.01996 0.02287 0.02402 0.02412 0.02716 Eigenvalues --- 0.03532 0.04415 0.04929 0.05356 0.05635 Eigenvalues --- 0.06104 0.07005 0.07306 0.08136 0.09395 Eigenvalues --- 0.10375 0.11175 0.11623 0.12078 0.15784 Eigenvalues --- 0.15864 0.15955 0.15969 0.16021 0.17443 Eigenvalues --- 0.19703 0.21084 0.21956 0.23488 0.24996 Eigenvalues --- 0.28948 0.31073 0.31685 0.32048 0.32375 Eigenvalues --- 0.32754 0.32890 0.33426 0.34238 0.34800 Eigenvalues --- 0.35079 0.35124 0.35141 0.35228 0.35914 Eigenvalues --- 0.37095 0.37628 0.41216 0.43300 0.50317 Eigenvalues --- 0.53989 0.55325 0.68780 Eigenvalue 1 is 1.89D-07 Eigenvector: D38 D37 D30 D28 D29 1 -0.53809 -0.47358 0.36655 0.36587 0.36253 D53 D57 D55 D49 D51 1 -0.10510 -0.10407 -0.10170 0.09992 0.09681 Eigenvalue 2 is 3.17D-05 Eigenvector: D53 D57 D49 D55 D51 1 -0.33122 -0.32319 0.32063 -0.31370 0.31019 D50 D46 D29 D28 D30 1 0.30699 0.21643 -0.20811 -0.20593 -0.20559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.06689906D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31639 -0.49857 1.08392 0.85628 -0.75802 Iteration 1 RMS(Cart)= 0.08797394 RMS(Int)= 0.00515290 Iteration 2 RMS(Cart)= 0.00629258 RMS(Int)= 0.00046980 Iteration 3 RMS(Cart)= 0.00002687 RMS(Int)= 0.00046951 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77354 -0.00005 -0.00036 -0.00172 -0.00208 2.77147 R2 2.54107 0.00030 0.00074 -0.00162 -0.00087 2.54020 R3 2.05616 0.00003 0.00006 -0.00008 -0.00002 2.05614 R4 2.53827 -0.00004 0.00058 0.00009 0.00066 2.53893 R5 2.05520 0.00003 0.00007 -0.00017 -0.00010 2.05510 R6 2.85803 -0.00020 -0.00122 0.00253 0.00131 2.85934 R7 2.05611 -0.00007 -0.00017 0.00035 0.00018 2.05629 R8 2.91050 0.00036 0.00003 -0.00265 -0.00262 2.90788 R9 2.08228 0.00078 0.00083 0.00089 0.00171 2.08399 R10 2.07194 -0.00008 -0.00002 0.00127 0.00124 2.07318 R11 2.86001 -0.00053 -0.00219 0.00464 0.00246 2.86247 R12 2.07142 -0.00006 0.00018 -0.00016 0.00001 2.07144 R13 2.08536 0.00012 0.00042 0.00037 0.00079 2.08614 R14 2.05637 0.00005 0.00000 -0.00061 -0.00061 2.05576 R15 5.02667 0.00036 -0.07434 0.22866 0.15432 5.18099 R16 2.50878 0.00072 0.00143 0.00002 0.00189 2.51067 R17 2.62705 -0.00049 -0.00210 0.00478 0.00291 2.62996 R18 2.03783 -0.00010 -0.00035 0.00013 -0.00022 2.03762 R19 2.62895 -0.00019 -0.00254 0.00582 0.00335 2.63230 R20 2.03901 0.00001 -0.00011 -0.00138 -0.00149 2.03752 R21 2.07923 0.00059 -0.00133 0.00421 0.00289 2.08212 R22 2.07148 0.00030 0.00592 -0.01283 -0.00691 2.06457 R23 2.70410 -0.00102 -0.00339 0.00486 0.00113 2.70523 R24 2.70711 -0.00103 -0.00352 0.00620 0.00233 2.70944 A1 2.10758 0.00003 0.00041 -0.00087 -0.00046 2.10712 A2 2.06810 0.00011 0.00104 -0.00239 -0.00141 2.06670 A3 2.10713 -0.00015 -0.00142 0.00364 0.00217 2.10930 A4 2.10519 -0.00004 -0.00019 0.00143 0.00125 2.10644 A5 2.06687 0.00022 0.00187 -0.00439 -0.00254 2.06433 A6 2.11105 -0.00018 -0.00177 0.00314 0.00136 2.11241 A7 2.10515 0.00015 -0.00058 0.00347 0.00286 2.10801 A8 2.10606 -0.00006 -0.00007 -0.00076 -0.00087 2.10519 A9 2.07002 -0.00008 0.00036 -0.00144 -0.00113 2.06889 A10 1.95562 -0.00033 -0.00123 0.00091 -0.00033 1.95529 A11 1.89243 0.00001 -0.00020 0.00632 0.00611 1.89854 A12 1.93286 0.00013 0.00172 -0.00641 -0.00468 1.92818 A13 1.90396 0.00094 0.00389 0.00103 0.00490 1.90886 A14 1.92197 -0.00027 -0.00428 0.00506 0.00078 1.92275 A15 1.85373 -0.00047 0.00032 -0.00722 -0.00690 1.84683 A16 1.95415 0.00027 -0.00034 0.00472 0.00438 1.95853 A17 1.91689 -0.00012 -0.00071 0.00601 0.00526 1.92215 A18 1.91624 0.00014 0.00074 -0.01346 -0.01273 1.90352 A19 1.93301 -0.00009 0.00074 0.00289 0.00357 1.93659 A20 1.89008 -0.00024 -0.00068 -0.00226 -0.00296 1.88712 A21 1.85039 0.00003 0.00030 0.00153 0.00186 1.85224 A22 2.10444 -0.00021 -0.00228 0.00250 0.00020 2.10464 A23 2.10740 0.00005 -0.00042 0.00144 0.00095 2.10835 A24 2.06880 0.00016 0.00225 -0.00220 -0.00002 2.06878 A25 2.72879 0.00207 0.04633 -0.08344 -0.03711 2.69168 A26 1.93630 -0.00020 0.00002 -0.00160 -0.00250 1.93380 A27 2.31870 -0.00053 -0.00682 0.01408 0.00771 2.32641 A28 2.02807 0.00072 0.00692 -0.01286 -0.00550 2.02258 A29 1.92801 -0.00021 -0.00003 -0.00253 -0.00368 1.92433 A30 2.33097 -0.00059 -0.00682 0.01578 0.00940 2.34037 A31 2.02408 0.00080 0.00700 -0.01393 -0.00648 2.01760 A32 1.93109 -0.00016 -0.00645 0.01777 0.01118 1.94227 A33 1.91533 -0.00031 -0.00073 0.00042 0.00019 1.91553 A34 1.91217 0.00018 0.00210 -0.00657 -0.00398 1.90818 A35 1.91196 0.00005 0.00294 -0.00666 -0.00293 1.90903 A36 1.91425 -0.00042 -0.00087 0.00349 0.00320 1.91745 A37 1.87828 0.00070 0.00326 -0.00923 -0.00831 1.86997 A38 1.83438 -0.00011 0.00395 -0.01507 -0.01349 1.82089 A39 1.81354 0.00063 0.01192 -0.03390 -0.02214 1.79140 A40 2.57656 -0.00048 0.01764 -0.03154 -0.01473 2.56183 A41 1.83696 -0.00021 0.00488 -0.01804 -0.01600 1.82096 D1 0.23327 0.00001 -0.00038 -0.00428 -0.00466 0.22861 D2 -2.92128 0.00009 -0.00641 0.01100 0.00458 -2.91670 D3 -2.93733 -0.00010 0.00092 0.01066 0.01158 -2.92575 D4 0.19131 -0.00002 -0.00511 0.02594 0.02081 0.21212 D5 0.03055 -0.00003 0.00686 -0.00294 0.00392 0.03447 D6 3.09436 -0.00011 0.00040 0.02343 0.02384 3.11820 D7 -3.08139 0.00007 0.00548 -0.01811 -0.01265 -3.09404 D8 -0.01758 0.00000 -0.00097 0.00825 0.00727 -0.01030 D9 0.04052 0.00019 -0.00254 -0.00158 -0.00414 0.03638 D10 3.11401 0.00026 -0.00737 0.02037 0.01299 3.12700 D11 -3.08778 0.00011 0.00361 -0.01719 -0.01360 -3.10139 D12 -0.01429 0.00018 -0.00122 0.00476 0.00353 -0.01077 D13 -0.52194 -0.00015 -0.00044 0.01295 0.01250 -0.50944 D14 1.58040 0.00083 0.00350 0.01901 0.02252 1.60292 D15 -2.67543 0.00034 0.00473 0.01043 0.01515 -2.66028 D16 2.68637 -0.00022 0.00430 -0.00858 -0.00428 2.68209 D17 -1.49448 0.00075 0.00825 -0.00252 0.00573 -1.48874 D18 0.53288 0.00027 0.00948 -0.01110 -0.00163 0.53125 D19 0.72302 0.00022 0.00692 -0.01889 -0.01196 0.71106 D20 2.87809 0.00021 0.00712 -0.00753 -0.00039 2.87770 D21 -1.37697 0.00026 0.00750 -0.01000 -0.00250 -1.37947 D22 -1.37261 -0.00021 0.00535 -0.02806 -0.02272 -1.39533 D23 0.78247 -0.00022 0.00555 -0.01671 -0.01114 0.77132 D24 2.81059 -0.00017 0.00593 -0.01917 -0.01325 2.79733 D25 2.88262 -0.00004 0.00515 -0.02281 -0.01767 2.86495 D26 -1.24549 -0.00005 0.00534 -0.01146 -0.00610 -1.25159 D27 0.78263 0.00000 0.00573 -0.01392 -0.00821 0.77442 D28 -1.51599 -0.00005 0.15667 -0.22882 -0.07218 -1.58816 D29 0.61816 0.00013 0.15743 -0.22316 -0.06571 0.55245 D30 2.68927 0.00004 0.15458 -0.22065 -0.06608 2.62319 D31 -0.51173 -0.00013 -0.00987 0.01316 0.00330 -0.50843 D32 2.70595 -0.00005 -0.00344 -0.01279 -0.01622 2.68973 D33 -2.65770 -0.00010 -0.00924 -0.00008 -0.00934 -2.66703 D34 0.55998 -0.00002 -0.00281 -0.02603 -0.02886 0.53113 D35 1.60344 0.00005 -0.00962 -0.00220 -0.01181 1.59163 D36 -1.46206 0.00013 -0.00319 -0.02815 -0.03133 -1.49340 D37 0.40721 0.00025 -0.16105 0.18853 0.02765 0.43486 D38 3.09023 0.00013 -0.00440 -0.14332 -0.14788 2.94235 D39 -0.01217 0.00044 0.01358 -0.03340 -0.01971 -0.03188 D40 -3.13592 0.00020 -0.00631 0.01724 0.01106 -3.12485 D41 3.11247 0.00022 0.02782 -0.06311 -0.03521 3.07726 D42 -0.01128 -0.00002 0.00793 -0.01246 -0.00444 -0.01571 D43 -0.07434 -0.00045 0.06445 -0.15280 -0.08809 -0.16243 D44 3.08111 -0.00026 0.05287 -0.12880 -0.07569 3.00541 D45 2.98658 -0.00047 0.00177 0.02272 0.02499 3.01157 D46 0.09320 -0.00023 -0.08550 0.20444 0.11837 0.21158 D47 -0.16940 -0.00029 0.01777 -0.01779 0.00066 -0.16874 D48 -3.06278 -0.00005 -0.06950 0.16394 0.09404 -2.96873 D49 -1.95016 -0.00007 -0.11913 0.28739 0.16862 -1.78154 D50 2.20966 0.00030 -0.11256 0.26936 0.15651 2.36616 D51 0.12945 0.00037 -0.11509 0.27430 0.15911 0.28856 D52 -0.73488 0.00002 -0.03322 0.03413 0.00072 -0.73417 D53 1.94512 0.00001 0.12511 -0.30197 -0.17704 1.76808 D54 1.38793 -0.00034 -0.04042 0.05418 0.01407 1.40200 D55 -2.21525 -0.00035 0.11791 -0.28193 -0.16369 -2.37894 D56 -2.81651 -0.00011 -0.03545 0.04273 0.00749 -2.80902 D57 -0.13651 -0.00012 0.12288 -0.29338 -0.17026 -0.30677 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.422169 0.001800 NO RMS Displacement 0.087908 0.001200 NO Predicted change in Energy=-7.798548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306817 1.325660 -0.003933 2 6 0 -2.582239 0.668244 1.277806 3 6 0 -2.397039 -0.654440 1.423827 4 6 0 -1.855686 -1.490884 0.285074 5 6 0 -2.232175 -0.908508 -1.088591 6 6 0 -2.119147 0.601677 -1.120867 7 1 0 -2.270173 2.412773 -0.030864 8 1 0 -2.935898 1.279501 2.104835 9 1 0 -2.588832 -1.138781 2.379169 10 1 0 -0.757506 -1.541269 0.372451 11 1 0 -1.617251 -1.364565 -1.873092 12 1 0 -1.936252 1.088767 -2.076239 13 1 0 -2.209953 -2.525954 0.367004 14 1 0 -3.276682 -1.179751 -1.321217 15 6 0 2.798472 1.274298 -0.503411 16 6 0 1.621478 0.667426 -0.395981 17 6 0 3.189072 -0.799856 0.216091 18 1 0 3.294481 -0.859974 1.311200 19 1 0 3.619413 -1.677181 -0.272495 20 8 0 3.838763 0.380181 -0.268408 21 8 0 1.800234 -0.686471 -0.121520 22 1 0 3.090938 2.281485 -0.753780 23 1 0 0.598620 0.988263 -0.511579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466597 0.000000 3 C 2.442833 1.343546 0.000000 4 C 2.867048 2.485002 1.513096 0.000000 5 C 2.484665 2.865054 2.530608 1.538786 0.000000 6 C 1.344214 2.443874 2.851406 2.534737 1.514753 7 H 1.088064 2.203039 3.397059 3.938293 3.485848 8 H 2.201085 1.087514 2.119969 3.486176 3.934537 9 H 3.439793 2.116219 1.088141 2.246490 3.493651 10 H 3.280443 3.005207 2.140076 1.102802 2.170180 11 H 3.347621 3.871908 3.461505 2.174968 1.096157 12 H 2.118464 3.441476 3.937201 3.498127 2.247694 13 H 3.870646 3.342314 2.157415 1.097081 2.176093 14 H 2.992149 3.263779 2.930015 2.167073 1.103940 15 C 5.129921 5.700184 5.867505 5.470752 5.514933 16 C 4.002308 4.524688 4.605161 4.148832 4.220653 17 C 5.896696 6.049016 5.717028 5.092334 5.577089 18 H 6.154763 6.072265 5.696343 5.289159 6.025386 19 H 6.649013 6.809181 6.334130 5.506569 5.958016 20 O 6.223506 6.610826 6.543647 6.019466 6.260168 21 O 4.574971 4.795773 4.472831 3.765389 4.152692 22 H 5.532778 6.238175 6.593900 6.307066 6.214796 23 H 2.968688 3.663629 3.926607 3.578330 3.456022 6 7 8 9 10 6 C 0.000000 7 H 2.119194 0.000000 8 H 3.395833 2.507729 0.000000 9 H 3.937010 4.303875 2.458415 0.000000 10 H 2.945553 4.252678 3.962738 2.746392 0.000000 11 H 2.164220 4.253045 4.955181 4.367685 2.410985 12 H 1.087862 2.459279 4.303144 5.023793 3.781880 13 H 3.464690 4.955093 4.246003 2.473178 1.754775 14 H 2.133896 3.947695 4.231062 3.763997 3.057034 15 C 5.001664 5.216377 6.299681 6.569267 4.619473 16 C 3.810781 4.280712 5.234347 5.356357 3.335924 17 C 5.650570 6.339190 6.738423 6.178831 4.018659 18 H 6.112179 6.593738 6.635121 5.985956 4.214737 19 H 6.232495 7.174492 7.574019 6.772260 4.426268 20 O 6.022660 6.442589 7.234437 7.115538 5.022784 21 O 4.244946 5.116810 5.590407 5.071679 2.741664 22 H 5.486483 5.411225 6.745251 7.333034 5.540070 23 H 2.811928 3.238872 4.407183 4.800062 3.003185 11 12 13 14 15 11 H 0.000000 12 H 2.482311 0.000000 13 H 2.591939 4.371562 0.000000 14 H 1.758532 2.740982 2.408373 0.000000 15 C 5.323366 4.992576 6.346956 6.602928 0.000000 16 C 4.098805 3.957048 5.045759 5.316022 1.328590 17 C 5.271084 5.923734 5.670243 6.656848 2.229881 18 H 5.875324 6.529387 5.828017 7.086047 2.844988 19 H 5.484732 6.462923 5.925444 6.993096 3.072213 20 O 5.948717 6.092712 6.740647 7.360119 1.391717 21 O 3.899618 4.575338 4.438913 5.240007 2.233145 22 H 6.059173 5.333302 7.243416 7.269713 1.078261 23 H 3.507079 2.980577 4.583635 4.513731 2.218385 16 17 18 19 20 16 C 0.000000 17 C 2.232690 0.000000 18 H 2.836611 1.101812 0.000000 19 H 3.082884 1.092523 1.811490 0.000000 20 O 2.239450 1.431546 2.080718 2.069026 0.000000 21 O 1.392954 1.433775 2.077393 2.076948 2.305411 22 H 2.211905 3.231864 3.764883 4.022681 2.099949 23 H 1.078210 3.230684 3.742482 4.035708 3.305665 21 22 23 21 O 0.000000 22 H 3.297641 0.000000 23 H 2.097798 2.818285 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 -2.274316 1.418001 0.274304 2 6 0 -2.672240 0.446694 1.298573 3 6 0 -2.558416 -0.872928 1.073280 4 6 0 -1.973781 -1.389516 -0.223176 5 6 0 -2.222035 -0.422460 -1.394088 6 6 0 -2.038545 1.025708 -0.989590 7 1 0 -2.186513 2.464378 0.559382 8 1 0 -3.057308 0.822957 2.243472 9 1 0 -2.841309 -1.592334 1.839098 10 1 0 -0.888346 -1.532760 -0.090943 11 1 0 -1.572738 -0.678774 -2.239236 12 1 0 -1.764390 1.748326 -1.755166 13 1 0 -2.379688 -2.381080 -0.459030 14 1 0 -3.257972 -0.549977 -1.753611 15 6 0 2.846224 1.181143 0.074142 16 6 0 1.638204 0.645345 -0.062826 17 6 0 3.088669 -1.032162 0.196072 18 1 0 3.110907 -1.403531 1.233174 19 1 0 3.513322 -1.763059 -0.496075 20 8 0 3.824909 0.192146 0.104722 21 8 0 1.734804 -0.739768 -0.174420 22 1 0 3.201606 2.197194 0.137321 23 1 0 0.642147 1.050690 -0.140942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0730232 0.4679640 0.4449372 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 569.9585727407 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 -0.029464 0.003630 0.000916 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=164757679. 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) = -500.532257234 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.001169311 0.000096826 0.000463749 2 6 -0.001358277 -0.000486867 -0.000095042 3 6 -0.000667814 -0.000080808 -0.000307630 4 6 0.001874248 0.000000470 0.001201594 5 6 -0.002732457 0.000456827 0.000103630 6 6 0.001594853 -0.001475822 -0.000634207 7 1 -0.000362330 0.000018174 -0.000418966 8 1 0.000339104 -0.000309019 0.000487892 9 1 0.000679724 0.000166349 0.000067691 10 1 0.000046895 0.000373050 0.000746538 11 1 0.000040260 0.000263165 0.000273680 12 1 -0.000777071 0.000163652 -0.000349453 13 1 -0.000177381 0.000443005 -0.000644463 14 1 0.000146464 0.000359829 -0.000975921 15 6 0.002871168 0.000510439 0.002001784 16 6 -0.000837247 -0.002739802 -0.001128285 17 6 -0.002819294 0.003710159 -0.003225310 18 1 0.000677492 0.000067554 0.000709553 19 1 -0.000260930 -0.001096483 0.000307304 20 8 -0.001637700 -0.002349366 -0.000285913 21 8 0.003671099 -0.000531329 0.002247341 22 1 -0.001402342 0.000584422 0.000400409 23 1 -0.000077776 0.001855576 -0.000945978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710159 RMS 0.001301812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003148790 RMS 0.000685478 Search for a local minimum. Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= 4.12D-05 DEPred=-7.80D-05 R=-5.28D-01 Trust test=-5.28D-01 RLast= 5.24D-01 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00076 0.00144 0.00294 0.00316 Eigenvalues --- 0.00376 0.00606 0.01393 0.01649 0.01905 Eigenvalues --- 0.01985 0.02241 0.02345 0.02426 0.02943 Eigenvalues --- 0.03402 0.04321 0.04888 0.05334 0.05721 Eigenvalues --- 0.06358 0.06726 0.07305 0.08259 0.09240 Eigenvalues --- 0.10424 0.11247 0.11684 0.12066 0.15741 Eigenvalues --- 0.15863 0.15962 0.15976 0.16022 0.17560 Eigenvalues --- 0.19579 0.20671 0.21930 0.23262 0.24509 Eigenvalues --- 0.28630 0.31067 0.31242 0.32029 0.32271 Eigenvalues --- 0.32473 0.32890 0.33378 0.34208 0.34849 Eigenvalues --- 0.35078 0.35123 0.35140 0.35224 0.35843 Eigenvalues --- 0.36978 0.37613 0.40667 0.43391 0.49394 Eigenvalues --- 0.53869 0.55308 0.71116 Eigenvalue 1 is 2.83D-06 Eigenvector: D37 D38 D30 D28 D29 1 0.50315 0.47572 -0.40994 -0.40943 -0.40666 R15 A25 D54 D56 D52 1 0.08630 -0.06209 0.03900 0.03869 0.03754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.05242952D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.19971 -0.50047 -0.42821 1.28006 0.44891 Iteration 1 RMS(Cart)= 0.09316304 RMS(Int)= 0.02536620 Iteration 2 RMS(Cart)= 0.06342738 RMS(Int)= 0.00244919 Iteration 3 RMS(Cart)= 0.00304015 RMS(Int)= 0.00028991 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00028990 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77147 0.00068 0.00182 -0.00068 0.00113 2.77260 R2 2.54020 0.00049 0.00129 0.00043 0.00171 2.54191 R3 2.05614 0.00002 0.00007 0.00005 0.00012 2.05626 R4 2.53893 -0.00059 -0.00018 -0.00001 -0.00019 2.53874 R5 2.05510 0.00009 0.00019 0.00007 0.00026 2.05536 R6 2.85934 -0.00051 -0.00228 -0.00063 -0.00290 2.85643 R7 2.05629 -0.00013 -0.00033 -0.00013 -0.00046 2.05583 R8 2.90788 0.00115 0.00254 0.00098 0.00352 2.91141 R9 2.08399 0.00028 -0.00070 0.00080 0.00010 2.08409 R10 2.07318 -0.00041 -0.00115 0.00025 -0.00090 2.07229 R11 2.86247 -0.00123 -0.00428 -0.00102 -0.00530 2.85717 R12 2.07144 -0.00028 -0.00001 -0.00005 -0.00007 2.07137 R13 2.08614 -0.00002 -0.00032 0.00028 -0.00004 2.08611 R14 2.05576 0.00025 0.00055 0.00001 0.00056 2.05632 R15 5.18099 0.00016 -0.18131 0.03285 -0.14846 5.03253 R16 2.51067 0.00048 -0.00048 0.00025 -0.00013 2.51054 R17 2.62996 -0.00085 -0.00441 -0.00074 -0.00482 2.62514 R18 2.03762 0.00007 -0.00010 -0.00014 -0.00024 2.03738 R19 2.63230 0.00010 -0.00528 -0.00023 -0.00576 2.62654 R20 2.03752 0.00073 0.00120 0.00031 0.00151 2.03903 R21 2.08212 0.00077 -0.00451 -0.00009 -0.00460 2.07752 R22 2.06457 0.00064 0.01201 0.00036 0.01237 2.07694 R23 2.70523 -0.00212 -0.00406 0.00030 -0.00367 2.70157 R24 2.70944 -0.00315 -0.00542 0.00062 -0.00506 2.70438 A1 2.10712 0.00010 0.00077 0.00001 0.00077 2.10789 A2 2.06670 0.00030 0.00195 0.00024 0.00219 2.06889 A3 2.10930 -0.00041 -0.00297 -0.00028 -0.00326 2.10604 A4 2.10644 -0.00020 -0.00115 0.00051 -0.00065 2.10580 A5 2.06433 0.00064 0.00394 0.00017 0.00410 2.06843 A6 2.11241 -0.00044 -0.00295 -0.00068 -0.00364 2.10877 A7 2.10801 0.00003 -0.00300 0.00056 -0.00242 2.10559 A8 2.10519 0.00002 0.00084 -0.00055 0.00031 2.10550 A9 2.06889 -0.00006 0.00111 0.00003 0.00116 2.07005 A10 1.95529 -0.00002 -0.00078 0.00033 -0.00043 1.95486 A11 1.89854 -0.00039 -0.00482 0.00171 -0.00311 1.89543 A12 1.92818 0.00017 0.00527 -0.00159 0.00366 1.93184 A13 1.90886 0.00102 0.00007 0.00425 0.00433 1.91320 A14 1.92275 -0.00065 -0.00517 -0.00191 -0.00709 1.91566 A15 1.84683 -0.00011 0.00575 -0.00284 0.00292 1.84975 A16 1.95853 -0.00012 -0.00380 0.00166 -0.00211 1.95642 A17 1.92215 -0.00003 -0.00528 0.00017 -0.00510 1.91705 A18 1.90352 0.00079 0.01196 -0.00071 0.01126 1.91477 A19 1.93659 -0.00034 -0.00300 0.00028 -0.00270 1.93389 A20 1.88712 -0.00008 0.00194 -0.00102 0.00091 1.88803 A21 1.85224 -0.00020 -0.00127 -0.00058 -0.00185 1.85039 A22 2.10464 -0.00018 -0.00245 -0.00004 -0.00247 2.10217 A23 2.10835 0.00008 -0.00095 -0.00020 -0.00115 2.10721 A24 2.06878 0.00008 0.00198 0.00019 0.00218 2.07096 A25 2.69168 0.00204 0.06829 -0.02933 0.03896 2.73064 A26 1.93380 -0.00055 0.00218 0.00039 0.00257 1.93637 A27 2.32641 -0.00122 -0.01262 -0.00117 -0.01383 2.31258 A28 2.02258 0.00176 0.01082 0.00087 0.01165 2.03423 A29 1.92433 -0.00036 0.00351 0.00092 0.00399 1.92833 A30 2.34037 -0.00172 -0.01458 -0.00069 -0.01499 2.32538 A31 2.01760 0.00210 0.01187 -0.00028 0.01188 2.02948 A32 1.94227 -0.00024 -0.01574 -0.00054 -0.01631 1.92596 A33 1.91553 -0.00086 -0.00112 -0.00012 -0.00119 1.91434 A34 1.90818 0.00047 0.00544 -0.00032 0.00521 1.91339 A35 1.90903 0.00034 0.00544 -0.00022 0.00549 1.91452 A36 1.91745 -0.00100 -0.00390 -0.00024 -0.00397 1.91348 A37 1.86997 0.00134 0.01068 0.00151 0.01164 1.88162 A38 1.82089 -0.00015 0.01564 0.00096 0.01667 1.83756 A39 1.79140 0.00040 0.03251 0.00024 0.03489 1.82629 A40 2.56183 -0.00012 0.02953 -0.00623 0.02497 2.58681 A41 1.82096 -0.00027 0.01859 0.00042 0.01986 1.84083 D1 0.22861 0.00032 0.00463 0.00090 0.00553 0.23414 D2 -2.91670 0.00003 -0.01037 -0.00141 -0.01178 -2.92848 D3 -2.92575 -0.00003 -0.00859 -0.00193 -0.01053 -2.93628 D4 0.21212 -0.00032 -0.02359 -0.00424 -0.02784 0.18428 D5 0.03447 0.00003 0.00262 -0.00161 0.00100 0.03547 D6 3.11820 -0.00031 -0.02064 -0.00261 -0.02326 3.09495 D7 -3.09404 0.00038 0.01608 0.00128 0.01736 -3.07668 D8 -0.01030 0.00005 -0.00717 0.00028 -0.00690 -0.01720 D9 0.03638 0.00001 -0.00017 -0.00236 -0.00252 0.03386 D10 3.12700 -0.00016 -0.01988 -0.00135 -0.02123 3.10577 D11 -3.10139 0.00030 0.01517 0.00001 0.01517 -3.08621 D12 -0.01077 0.00013 -0.00455 0.00102 -0.00353 -0.01430 D13 -0.50944 -0.00034 -0.00992 0.00468 -0.00524 -0.51468 D14 1.60292 0.00067 -0.01357 0.01139 -0.00219 1.60073 D15 -2.66028 0.00040 -0.00651 0.00808 0.00156 -2.65871 D16 2.68209 -0.00017 0.00939 0.00371 0.01311 2.69520 D17 -1.48874 0.00083 0.00575 0.01042 0.01617 -1.47258 D18 0.53125 0.00056 0.01281 0.00711 0.01992 0.55117 D19 0.71106 0.00066 0.01621 -0.00475 0.01146 0.72251 D20 2.87770 0.00011 0.00580 -0.00306 0.00273 2.88043 D21 -1.37947 0.00032 0.00816 -0.00406 0.00408 -1.37539 D22 -1.39533 0.00047 0.02272 -0.01001 0.01271 -1.38262 D23 0.77132 -0.00008 0.01231 -0.00832 0.00398 0.77530 D24 2.79733 0.00012 0.01466 -0.00932 0.00533 2.80267 D25 2.86495 0.00039 0.01868 -0.00796 0.01074 2.87569 D26 -1.25159 -0.00016 0.00827 -0.00627 0.00200 -1.24958 D27 0.77442 0.00004 0.01063 -0.00727 0.00336 0.77778 D28 -1.58816 0.00006 0.11971 -0.14175 -0.02203 -1.61020 D29 0.55245 0.00043 0.11576 -0.13758 -0.02182 0.53063 D30 2.62319 0.00012 0.11289 -0.13921 -0.02632 2.59687 D31 -0.50843 -0.00032 -0.01178 0.00358 -0.00822 -0.51666 D32 2.68973 0.00000 0.01109 0.00457 0.01564 2.70537 D33 -2.66703 0.00006 0.00001 0.00192 0.00193 -2.66510 D34 0.53113 0.00038 0.02288 0.00291 0.02579 0.55692 D35 1.59163 0.00053 0.00206 0.00305 0.00511 1.59674 D36 -1.49340 0.00085 0.02493 0.00404 0.02897 -1.46443 D37 0.43486 0.00039 -0.06838 0.16454 0.09644 0.53130 D38 2.94235 0.00044 0.24606 0.15125 0.39704 -2.94380 D39 -0.03188 0.00123 0.03129 -0.00070 0.03078 -0.00110 D40 -3.12485 0.00034 -0.01654 0.00088 -0.01541 -3.14026 D41 3.07726 0.00071 0.06097 0.00280 0.06374 3.14099 D42 -0.01571 -0.00018 0.01314 0.00438 0.01754 0.00183 D43 -0.16243 -0.00086 0.14866 0.00773 0.15625 -0.00618 D44 3.00541 -0.00038 0.12468 0.00494 0.12959 3.13500 D45 3.01157 -0.00100 -0.02605 -0.01655 -0.04198 2.96959 D46 0.21158 -0.00098 -0.19694 -0.00670 -0.20369 0.00789 D47 -0.16874 -0.00039 0.01210 -0.01783 -0.00524 -0.17397 D48 -2.96873 -0.00037 -0.15879 -0.00798 -0.16694 -3.13568 D49 -1.78154 -0.00027 -0.27817 -0.01201 -0.29009 -2.07163 D50 2.36616 0.00036 -0.26143 -0.01112 -0.27262 2.09354 D51 0.28856 0.00060 -0.26602 -0.01159 -0.27770 0.01085 D52 -0.73417 -0.00002 -0.02644 0.02536 -0.00097 -0.73514 D53 1.76808 0.00014 0.29178 0.01188 0.30352 2.07160 D54 1.40200 -0.00065 -0.04496 0.02433 -0.02039 1.38161 D55 -2.37894 -0.00049 0.27327 0.01085 0.28410 -2.09484 D56 -2.80902 -0.00002 -0.03435 0.02481 -0.00921 -2.81823 D57 -0.30677 0.00014 0.28387 0.01133 0.29528 -0.01149 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.754965 0.001800 NO RMS Displacement 0.150611 0.001200 NO Predicted change in Energy=-6.879312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374688 1.316176 -0.094061 2 6 0 -2.631552 0.716481 1.220114 3 6 0 -2.393625 -0.587973 1.436056 4 6 0 -1.815107 -1.456845 0.342808 5 6 0 -2.217661 -0.963803 -1.060212 6 6 0 -2.156727 0.542718 -1.172766 7 1 0 -2.391294 2.400545 -0.182862 8 1 0 -2.999516 1.355661 2.019508 9 1 0 -2.552668 -1.025133 2.419478 10 1 0 -0.716142 -1.453449 0.435291 11 1 0 -1.581711 -1.436806 -1.817392 12 1 0 -2.009176 0.987091 -2.155035 13 1 0 -2.125795 -2.500520 0.472279 14 1 0 -3.249642 -1.284504 -1.285615 15 6 0 2.842976 1.309709 -0.335705 16 6 0 1.646658 0.733624 -0.291857 17 6 0 3.176573 -0.864768 0.089701 18 1 0 3.397391 -1.245946 1.096961 19 1 0 3.498780 -1.588607 -0.672005 20 8 0 3.850489 0.379684 -0.112666 21 8 0 1.771056 -0.627025 -0.036922 22 1 0 3.155565 2.327378 -0.506048 23 1 0 0.641637 1.106955 -0.413567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467197 0.000000 3 C 2.442826 1.343444 0.000000 4 C 2.862452 2.481853 1.511560 0.000000 5 C 2.481212 2.862612 2.530527 1.540651 0.000000 6 C 1.345121 2.445716 2.853163 2.532177 1.511948 7 H 1.088126 2.205025 3.398844 3.935452 3.481197 8 H 2.204347 1.087649 2.117837 3.482002 3.933941 9 H 3.439664 2.116109 1.087899 2.245647 3.496318 10 H 3.271362 2.998889 2.136475 1.102855 2.175050 11 H 3.343290 3.868494 3.458994 2.172864 1.096122 12 H 2.118847 3.442704 3.940122 3.499958 2.246796 13 H 3.866505 3.341279 2.158341 1.096607 2.172204 14 H 2.991469 3.265678 2.936905 2.177005 1.103921 15 C 5.223260 5.722145 5.844854 5.460031 5.594981 16 C 4.068134 4.537557 4.588702 4.145452 4.290057 17 C 5.967142 6.124745 5.737281 5.033040 5.516328 18 H 6.426500 6.341486 5.838132 5.270993 6.021778 19 H 6.577948 6.817221 6.337635 5.411525 5.763573 20 O 6.295251 6.626205 6.505679 5.973214 6.286911 21 O 4.578917 4.771593 4.417664 3.700454 4.131634 22 H 5.637017 6.250228 6.562359 6.304640 6.325388 23 H 3.040406 3.679014 3.937855 3.630533 3.589119 6 7 8 9 10 6 C 0.000000 7 H 2.118125 0.000000 8 H 3.400263 2.512400 0.000000 9 H 3.939435 4.305054 2.455164 0.000000 10 H 2.940377 4.247531 3.951536 2.737386 0.000000 11 H 2.159791 4.248808 4.952761 4.366154 2.413310 12 H 1.088159 2.456284 4.306208 5.026987 3.786550 13 H 3.459542 4.951782 4.245873 2.480035 1.756373 14 H 2.132121 3.941118 4.237555 3.778990 3.067357 15 C 5.126985 5.348912 6.299512 6.492726 4.571302 16 C 3.908732 4.369847 5.226497 5.298953 3.300736 17 C 5.658528 6.460472 6.840946 6.186904 3.952115 18 H 6.260928 6.960153 6.967056 6.099263 4.171573 19 H 6.064492 7.130607 7.625011 6.818709 4.360039 20 O 6.102216 6.561148 7.240253 7.027495 4.951238 21 O 4.252754 5.149042 5.560423 4.988685 2.663103 22 H 5.643578 5.556748 6.723666 7.237538 5.492804 23 H 2.953911 3.305339 4.386308 4.772371 3.019900 11 12 13 14 15 11 H 0.000000 12 H 2.484352 0.000000 13 H 2.582655 4.368045 0.000000 14 H 1.757264 2.730347 2.414937 0.000000 15 C 5.414480 5.192053 6.313428 6.689713 0.000000 16 C 4.178563 4.111058 5.027424 5.388335 1.328523 17 C 5.158052 5.946445 5.562118 6.585129 2.240671 18 H 5.772464 6.692750 5.698225 7.061247 2.981826 19 H 5.210215 6.258688 5.811782 6.783081 2.990554 20 O 5.976163 6.235053 6.659858 7.386284 1.389164 21 O 3.881606 4.624059 4.353701 5.215258 2.233657 22 H 6.191162 5.584808 7.222083 7.394599 1.078137 23 H 3.658514 3.173939 4.632200 4.649903 2.212027 16 17 18 19 20 16 C 0.000000 17 C 2.245236 0.000000 18 H 2.985395 1.099378 0.000000 19 H 2.994599 1.099070 1.804699 0.000000 20 O 2.239253 1.429607 2.076336 2.076229 0.000000 21 O 1.389904 1.431096 2.076951 2.076776 2.311546 22 H 2.205160 3.247330 3.923872 3.934498 2.105037 23 H 1.079007 3.250673 3.925815 3.936510 3.303967 21 22 23 21 O 0.000000 22 H 3.296277 0.000000 23 H 2.103363 2.796037 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 -2.341091 1.425971 0.074297 2 6 0 -2.694726 0.590098 1.227088 3 6 0 -2.522748 -0.741658 1.185957 4 6 0 -1.920604 -1.403419 -0.032365 5 6 0 -2.224264 -0.620390 -1.323977 6 6 0 -2.095547 0.873154 -1.127141 7 1 0 -2.308332 2.505652 0.205574 8 1 0 -3.079938 1.074932 2.121250 9 1 0 -2.753810 -1.357503 2.052483 10 1 0 -0.829237 -1.474870 0.109412 11 1 0 -1.567237 -0.964768 -2.130949 12 1 0 -1.875718 1.496417 -1.991611 13 1 0 -2.280466 -2.434619 -0.130712 14 1 0 -3.254435 -0.836352 -1.656767 15 6 0 2.877297 1.200452 0.076884 16 6 0 1.657802 0.689285 -0.051618 17 6 0 3.097484 -1.029362 0.069438 18 1 0 3.246352 -1.614651 0.988082 19 1 0 3.431493 -1.602214 -0.807052 20 8 0 3.831972 0.194238 0.153731 21 8 0 1.712059 -0.699422 -0.071175 22 1 0 3.240257 2.214262 0.130082 23 1 0 0.677202 1.130400 -0.141606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0768311 0.4649350 0.4422416 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 569.4009221754 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998932 0.046067 -0.001396 -0.003372 Ang= 5.30 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=164757679. 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) = -500.532282286 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0094 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 0.000065275 0.000023052 -0.000271146 2 6 -0.000002574 -0.000115347 0.000254632 3 6 -0.000129835 0.000158120 -0.000074480 4 6 0.000276206 -0.000287997 -0.000040565 5 6 -0.000171904 -0.000259929 -0.000012088 6 6 0.000112472 0.000254825 0.000183801 7 1 -0.000008651 -0.000010282 -0.000004986 8 1 0.000004869 -0.000011949 -0.000010131 9 1 0.000053285 -0.000016441 0.000051322 10 1 -0.000235078 0.000201797 -0.000027006 11 1 0.000008932 0.000029044 0.000012943 12 1 -0.000011170 -0.000009521 -0.000025963 13 1 -0.000034610 0.000024103 0.000012101 14 1 0.000129142 0.000017972 -0.000002926 15 6 -0.000318255 -0.000136880 0.000100740 16 6 0.000406895 0.000149661 -0.000009004 17 6 -0.000043876 0.000177385 0.000186261 18 1 0.000050156 -0.000100617 -0.000018856 19 1 0.000013457 -0.000059136 0.000051398 20 8 -0.000154320 0.000012861 -0.000133784 21 8 -0.000040832 -0.000124560 -0.000213253 22 1 0.000056487 0.000035019 -0.000022565 23 1 -0.000026072 0.000048820 0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406895 RMS 0.000132727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333165 RMS 0.000065952 Search for a local minimum. Step number 30 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 18 19 20 21 22 24 25 26 27 28 29 30 DE= -2.51D-05 DEPred=-6.88D-05 R= 3.64D-01 Trust test= 3.64D-01 RLast= 9.04D-01 DXMaxT set to 7.07D-02 ITU= 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00034 0.00109 0.00171 0.00269 Eigenvalues --- 0.00366 0.00633 0.01222 0.01639 0.01744 Eigenvalues --- 0.01984 0.02178 0.02355 0.02427 0.02767 Eigenvalues --- 0.03389 0.04071 0.04957 0.05382 0.05637 Eigenvalues --- 0.06458 0.06736 0.07332 0.08308 0.09330 Eigenvalues --- 0.10303 0.11188 0.11668 0.12590 0.15777 Eigenvalues --- 0.15865 0.15926 0.15961 0.16004 0.17349 Eigenvalues --- 0.19453 0.21132 0.21947 0.22626 0.24154 Eigenvalues --- 0.27890 0.30940 0.31429 0.31976 0.32364 Eigenvalues --- 0.32858 0.33157 0.33762 0.34460 0.34929 Eigenvalues --- 0.35068 0.35122 0.35143 0.35173 0.35619 Eigenvalues --- 0.36950 0.37681 0.41087 0.43201 0.51832 Eigenvalues --- 0.53938 0.55275 0.62961 Eigenvalue 1 is 3.77D-06 Eigenvector: D37 D29 D30 D28 D38 1 -0.49112 0.43536 0.43456 0.43296 -0.41031 A25 R15 D52 D54 D56 1 0.06138 -0.05137 -0.04649 -0.04509 -0.04474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.16763511D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37558 0.16107 -0.49737 0.11224 0.84848 Iteration 1 RMS(Cart)= 0.03080358 RMS(Int)= 0.00050746 Iteration 2 RMS(Cart)= 0.00059448 RMS(Int)= 0.00017382 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77260 0.00019 0.00099 0.00006 0.00106 2.77366 R2 2.54191 -0.00012 -0.00051 0.00032 -0.00019 2.54172 R3 2.05626 -0.00001 -0.00004 0.00000 -0.00003 2.05623 R4 2.53874 -0.00008 -0.00030 -0.00009 -0.00040 2.53835 R5 2.05536 -0.00002 -0.00006 -0.00010 -0.00016 2.05520 R6 2.85643 0.00009 0.00068 0.00005 0.00074 2.85717 R7 2.05583 0.00004 0.00015 0.00019 0.00034 2.05618 R8 2.91141 -0.00006 -0.00023 0.00011 -0.00012 2.91129 R9 2.08409 -0.00030 -0.00100 -0.00103 -0.00203 2.08206 R10 2.07229 -0.00001 -0.00027 0.00005 -0.00022 2.07207 R11 2.85717 0.00019 0.00120 0.00053 0.00173 2.85890 R12 2.07137 -0.00002 -0.00007 -0.00009 -0.00017 2.07120 R13 2.08611 -0.00013 -0.00045 -0.00059 -0.00104 2.08507 R14 2.05632 0.00002 0.00004 0.00012 0.00016 2.05648 R15 5.03253 -0.00004 -0.00951 0.00591 -0.00360 5.02893 R16 2.51054 -0.00033 -0.00077 -0.00065 -0.00157 2.50897 R17 2.62514 -0.00008 0.00069 -0.00137 -0.00073 2.62441 R18 2.03738 0.00005 0.00027 0.00013 0.00040 2.03778 R19 2.62654 0.00011 0.00096 0.00011 0.00102 2.62756 R20 2.03903 0.00004 -0.00002 0.00060 0.00058 2.03961 R21 2.07752 0.00003 0.00001 0.00134 0.00135 2.07888 R22 2.07694 0.00001 -0.00129 0.00002 -0.00127 2.07567 R23 2.70157 -0.00004 0.00042 -0.00090 -0.00036 2.70121 R24 2.70438 -0.00005 0.00023 0.00024 0.00059 2.70497 A1 2.10789 0.00000 -0.00012 -0.00003 -0.00015 2.10774 A2 2.06889 0.00000 -0.00034 0.00065 0.00032 2.06920 A3 2.10604 -0.00001 0.00044 -0.00065 -0.00020 2.10584 A4 2.10580 -0.00005 -0.00043 -0.00039 -0.00082 2.10497 A5 2.06843 0.00003 -0.00032 0.00092 0.00060 2.06903 A6 2.10877 0.00002 0.00076 -0.00057 0.00020 2.10896 A7 2.10559 0.00003 -0.00034 0.00066 0.00032 2.10591 A8 2.10550 0.00000 0.00041 -0.00097 -0.00055 2.10495 A9 2.07005 -0.00003 -0.00018 0.00002 -0.00015 2.06989 A10 1.95486 0.00005 -0.00020 -0.00044 -0.00063 1.95423 A11 1.89543 -0.00002 -0.00137 -0.00021 -0.00158 1.89384 A12 1.93184 -0.00002 0.00050 -0.00036 0.00014 1.93197 A13 1.91320 -0.00012 -0.00327 0.00106 -0.00221 1.91099 A14 1.91566 0.00001 0.00220 -0.00054 0.00166 1.91732 A15 1.84975 0.00009 0.00216 0.00056 0.00272 1.85246 A16 1.95642 -0.00008 -0.00139 -0.00038 -0.00177 1.95465 A17 1.91705 0.00002 0.00007 0.00001 0.00008 1.91714 A18 1.91477 0.00004 0.00127 0.00002 0.00129 1.91606 A19 1.93389 0.00000 -0.00081 0.00019 -0.00061 1.93328 A20 1.88803 0.00004 0.00095 0.00019 0.00114 1.88918 A21 1.85039 -0.00002 0.00002 -0.00001 0.00001 1.85040 A22 2.10217 0.00005 0.00032 0.00002 0.00034 2.10251 A23 2.10721 0.00000 0.00038 -0.00048 -0.00008 2.10713 A24 2.07096 -0.00004 -0.00069 0.00024 -0.00044 2.07052 A25 2.73064 -0.00008 0.01962 -0.02823 -0.00861 2.72203 A26 1.93637 -0.00001 -0.00034 -0.00007 -0.00005 1.93632 A27 2.31258 0.00005 0.00247 -0.00171 0.00059 2.31317 A28 2.03423 -0.00004 -0.00216 0.00178 -0.00056 2.03367 A29 1.92833 0.00005 -0.00015 0.00008 0.00031 1.92863 A30 2.32538 -0.00006 0.00152 -0.00200 -0.00063 2.32475 A31 2.02948 0.00001 -0.00146 0.00191 0.00030 2.02978 A32 1.92596 -0.00008 0.00140 -0.00325 -0.00180 1.92416 A33 1.91434 0.00006 0.00036 0.00125 0.00137 1.91572 A34 1.91339 0.00009 -0.00030 0.00180 0.00130 1.91469 A35 1.91452 0.00003 -0.00048 0.00069 -0.00001 1.91451 A36 1.91348 0.00000 0.00009 -0.00008 -0.00018 1.91329 A37 1.88162 -0.00009 -0.00115 -0.00033 -0.00065 1.88097 A38 1.83756 0.00009 -0.00155 0.00052 -0.00015 1.83741 A39 1.82629 0.00008 -0.00203 -0.00610 -0.00785 1.81844 A40 2.58681 -0.00006 0.00032 -0.00112 -0.00052 2.58629 A41 1.84083 -0.00003 -0.00206 -0.00051 -0.00140 1.83942 D1 0.23414 0.00000 0.00094 -0.00068 0.00027 0.23441 D2 -2.92848 -0.00003 0.00184 -0.00277 -0.00093 -2.92941 D3 -2.93628 0.00001 0.00089 -0.00215 -0.00125 -2.93753 D4 0.18428 -0.00002 0.00179 -0.00424 -0.00245 0.18183 D5 0.03547 0.00003 -0.00080 0.00133 0.00053 0.03600 D6 3.09495 0.00001 -0.00028 -0.00182 -0.00210 3.09285 D7 -3.07668 0.00002 -0.00074 0.00281 0.00208 -3.07460 D8 -0.01720 0.00000 -0.00022 -0.00034 -0.00056 -0.01776 D9 0.03386 -0.00003 0.00122 0.00022 0.00144 0.03530 D10 3.10577 -0.00008 -0.00017 -0.00472 -0.00489 3.10088 D11 -3.08621 0.00000 0.00031 0.00235 0.00266 -3.08355 D12 -0.01430 -0.00005 -0.00108 -0.00259 -0.00367 -0.01797 D13 -0.51468 0.00000 -0.00349 -0.00043 -0.00392 -0.51861 D14 1.60073 -0.00013 -0.00863 0.00048 -0.00815 1.59258 D15 -2.65871 -0.00004 -0.00655 0.00083 -0.00572 -2.66444 D16 2.69520 0.00005 -0.00216 0.00445 0.00230 2.69749 D17 -1.47258 -0.00008 -0.00729 0.00536 -0.00193 -1.47451 D18 0.55117 0.00000 -0.00522 0.00571 0.00050 0.55166 D19 0.72251 -0.00001 0.00305 0.00077 0.00382 0.72634 D20 2.88043 -0.00005 0.00110 0.00076 0.00186 2.88229 D21 -1.37539 -0.00003 0.00190 0.00076 0.00266 -1.37273 D22 -1.38262 0.00006 0.00712 0.00061 0.00772 -1.37490 D23 0.77530 0.00002 0.00516 0.00059 0.00576 0.78106 D24 2.80267 0.00004 0.00596 0.00060 0.00656 2.80923 D25 2.87569 0.00001 0.00514 -0.00038 0.00476 2.88044 D26 -1.24958 -0.00003 0.00318 -0.00039 0.00279 -1.24679 D27 0.77778 -0.00001 0.00398 -0.00039 0.00360 0.78138 D28 -1.61020 -0.00001 0.10786 -0.13686 -0.02900 -1.63920 D29 0.53063 -0.00003 0.10471 -0.13687 -0.03217 0.49846 D30 2.59687 -0.00002 0.10681 -0.13664 -0.02983 2.56704 D31 -0.51666 -0.00002 -0.00116 -0.00150 -0.00266 -0.51932 D32 2.70537 -0.00001 -0.00172 0.00162 -0.00010 2.70527 D33 -2.66510 0.00001 0.00032 -0.00138 -0.00106 -2.66617 D34 0.55692 0.00002 -0.00024 0.00174 0.00150 0.55842 D35 1.59674 0.00000 0.00019 -0.00158 -0.00140 1.59534 D36 -1.46443 0.00002 -0.00037 0.00154 0.00117 -1.46326 D37 0.53130 0.00001 -0.13052 0.14277 0.01221 0.54351 D38 -2.94380 -0.00004 -0.13838 0.09903 -0.03931 -2.98311 D39 -0.00110 0.00001 -0.00232 0.00138 -0.00094 -0.00203 D40 -3.14026 0.00001 -0.00106 0.00591 0.00482 -3.13544 D41 3.14099 -0.00002 -0.00648 -0.00270 -0.00919 3.13181 D42 0.00183 -0.00002 -0.00523 0.00182 -0.00343 -0.00160 D43 -0.00618 -0.00004 -0.01307 -0.01546 -0.02860 -0.03478 D44 3.13500 -0.00002 -0.00969 -0.01209 -0.02180 3.11319 D45 2.96959 -0.00001 0.01301 -0.00995 0.00307 2.97266 D46 0.00789 0.00003 0.01663 0.01331 0.03002 0.03791 D47 -0.17397 -0.00001 0.01207 -0.01363 -0.00162 -0.17559 D48 -3.13568 0.00003 0.01569 0.00963 0.02534 -3.11034 D49 -2.07163 -0.00002 0.02387 0.02051 0.04426 -2.02737 D50 2.09354 0.00003 0.02221 0.02330 0.04562 2.13916 D51 0.01085 0.00006 0.02304 0.02319 0.04623 0.05708 D52 -0.73514 0.00005 -0.01679 0.02429 0.00761 -0.72753 D53 2.07160 0.00001 -0.02474 -0.02014 -0.04481 2.02679 D54 1.38161 0.00000 -0.01520 0.02137 0.00610 1.38770 D55 -2.09484 -0.00004 -0.02315 -0.02307 -0.04632 -2.14117 D56 -2.81823 -0.00002 -0.01640 0.02196 0.00559 -2.81263 D57 -0.01149 -0.00006 -0.02435 -0.02247 -0.04683 -0.05832 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.121613 0.001800 NO RMS Displacement 0.030799 0.001200 NO Predicted change in Energy=-1.512838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351022 1.319420 -0.073881 2 6 0 -2.625088 0.707391 1.231729 3 6 0 -2.400032 -0.601265 1.434332 4 6 0 -1.817183 -1.462336 0.336684 5 6 0 -2.206133 -0.952128 -1.063965 6 6 0 -2.130239 0.555847 -1.158910 7 1 0 -2.358601 2.404732 -0.151456 8 1 0 -2.993729 1.340598 2.035441 9 1 0 -2.567372 -1.047174 2.412638 10 1 0 -0.719956 -1.461317 0.436722 11 1 0 -1.568239 -1.421835 -1.821432 12 1 0 -1.971856 1.009561 -2.135298 13 1 0 -2.132941 -2.505818 0.453873 14 1 0 -3.238400 -1.261592 -1.300780 15 6 0 2.818355 1.303328 -0.372386 16 6 0 1.627637 0.718797 -0.315099 17 6 0 3.169950 -0.855665 0.110433 18 1 0 3.380474 -1.183876 1.139103 19 1 0 3.510044 -1.614066 -0.607650 20 8 0 3.834209 0.383580 -0.146986 21 8 0 1.764018 -0.639086 -0.048852 22 1 0 3.122838 2.320439 -0.561083 23 1 0 0.619089 1.083107 -0.437692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467756 0.000000 3 C 2.442568 1.343235 0.000000 4 C 2.862117 2.482244 1.511948 0.000000 5 C 2.482174 2.863518 2.530255 1.540588 0.000000 6 C 1.345019 2.446016 2.852472 2.531377 1.512865 7 H 1.088107 2.205715 3.398890 3.935178 3.482015 8 H 2.205167 1.087566 2.117696 3.482309 3.934872 9 H 3.439527 2.115745 1.088081 2.246047 3.496612 10 H 3.263984 2.994138 2.134846 1.101778 2.172570 11 H 3.343824 3.869409 3.459077 2.172804 1.096034 12 H 2.118777 3.443092 3.939587 3.499270 2.247412 13 H 3.867625 3.342451 2.158694 1.096490 2.173279 14 H 2.992380 3.265983 2.935938 2.177486 1.103370 15 C 5.178014 5.706084 5.841512 5.444253 5.550752 16 C 4.030963 4.525316 4.585323 4.129038 4.248598 17 C 5.936842 6.105973 5.730805 5.028989 5.503706 18 H 6.370861 6.297003 5.817288 5.266598 6.009775 19 H 6.575891 6.812659 6.334386 5.412405 5.772440 20 O 6.256055 6.612732 6.506631 5.964862 6.253855 21 O 4.557403 4.766250 4.420472 3.694777 4.109811 22 H 5.585924 6.233358 6.558972 6.286428 6.273796 23 H 3.001626 3.667807 3.931497 3.607542 3.537835 6 7 8 9 10 6 C 0.000000 7 H 2.117898 0.000000 8 H 3.400783 2.513620 0.000000 9 H 3.939126 4.305092 2.454692 0.000000 10 H 2.933239 4.239982 3.946729 2.736549 0.000000 11 H 2.160093 4.249248 4.953637 4.366461 2.412551 12 H 1.088244 2.455953 4.306840 5.026779 3.779918 13 H 3.460472 4.952862 4.247025 2.480550 1.757214 14 H 2.133361 3.941690 4.238115 3.779646 3.066165 15 C 5.066156 5.297432 6.291212 6.502867 4.562627 16 C 3.854894 4.331196 5.221944 5.306346 3.290795 17 C 5.629884 6.423679 6.820569 6.184957 3.950272 18 H 6.218959 6.890619 6.914250 6.084196 4.169393 19 H 6.068377 7.127401 7.616760 6.810175 4.359695 20 O 6.052132 6.514290 7.231847 7.041234 4.948210 21 O 4.222005 5.125558 5.558739 4.998640 2.661197 22 H 5.573688 5.497370 6.716727 7.249988 5.483098 23 H 2.890841 3.270361 4.385788 4.776611 3.005285 11 12 13 14 15 11 H 0.000000 12 H 2.484573 0.000000 13 H 2.582813 4.368940 0.000000 14 H 1.756757 2.731060 2.418459 0.000000 15 C 5.363623 5.112757 6.301399 6.642666 0.000000 16 C 4.130977 4.044010 5.013124 5.345262 1.327692 17 C 5.148115 5.912744 5.564316 6.574439 2.240085 18 H 5.771581 6.646826 5.710938 7.054683 2.964247 19 H 5.224861 6.266446 5.810794 6.793097 3.007486 20 O 5.937149 6.168924 6.657066 7.352525 1.388776 21 O 3.854695 4.585635 4.350139 5.194134 2.233668 22 H 6.131826 5.491125 7.207364 7.337809 1.078347 23 H 3.601927 3.098430 4.609657 4.595950 2.211230 16 17 18 19 20 16 C 0.000000 17 C 2.244713 0.000000 18 H 2.967710 1.100094 0.000000 19 H 3.011858 1.098399 1.803607 0.000000 20 O 2.238211 1.429417 2.077696 2.075545 0.000000 21 O 1.390444 1.431406 2.078693 2.076403 2.311097 22 H 2.204856 3.246658 3.903490 3.953787 2.104507 23 H 1.079315 3.250565 3.905220 3.957430 3.303157 21 22 23 21 O 0.000000 22 H 3.296598 0.000000 23 H 2.104284 2.795528 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 -2.315277 1.426518 0.114052 2 6 0 -2.693789 0.560900 1.237325 3 6 0 -2.536088 -0.770681 1.157937 4 6 0 -1.923535 -1.402586 -0.071478 5 6 0 -2.204649 -0.579782 -1.343242 6 6 0 -2.060521 0.906411 -1.099893 7 1 0 -2.273012 2.501518 0.277050 8 1 0 -3.084226 1.023105 2.141054 9 1 0 -2.781268 -1.408980 2.004330 10 1 0 -0.835377 -1.482508 0.081623 11 1 0 -1.541729 -0.907218 -2.152323 12 1 0 -1.824067 1.552382 -1.943152 13 1 0 -2.288937 -2.427999 -0.203007 14 1 0 -3.232481 -0.774221 -1.694212 15 6 0 2.857542 1.197027 0.080839 16 6 0 1.642297 0.679100 -0.052195 17 6 0 3.088992 -1.031032 0.093601 18 1 0 3.222455 -1.585952 1.034057 19 1 0 3.440527 -1.632332 -0.755717 20 8 0 3.818642 0.196872 0.149230 21 8 0 1.705631 -0.709515 -0.084900 22 1 0 3.214972 2.212899 0.136334 23 1 0 0.659129 1.115188 -0.142355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0786759 0.4688033 0.4455054 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 570.2171845638 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009813 0.001293 0.000679 Ang= -1.14 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=164757679. 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) = -500.532296489 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0094 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 -0.000265307 -0.000104271 0.000084133 2 6 0.000113280 0.000156976 -0.000203082 3 6 0.000215931 -0.000135014 0.000184875 4 6 -0.000463883 0.000180386 -0.000034205 5 6 0.000238452 0.000214290 0.000098242 6 6 -0.000254374 -0.000222312 -0.000098347 7 1 0.000055514 0.000003278 0.000047668 8 1 -0.000015502 0.000040327 -0.000018753 9 1 -0.000105861 -0.000045780 -0.000104670 10 1 0.000388497 -0.000085239 0.000099958 11 1 0.000063522 -0.000013669 0.000000976 12 1 0.000027839 -0.000015373 0.000014862 13 1 0.000039019 -0.000020329 -0.000056318 14 1 -0.000180157 0.000016274 -0.000007574 15 6 0.000469050 0.000432200 0.000129191 16 6 -0.000732568 -0.000205057 0.000065529 17 6 -0.000169889 -0.000003172 -0.000172639 18 1 -0.000073416 0.000167989 0.000179805 19 1 -0.000028649 0.000029432 0.000051573 20 8 0.000292331 -0.000354256 -0.000157138 21 8 0.000267033 0.000100425 -0.000198647 22 1 -0.000054508 -0.000067443 0.000053226 23 1 0.000173643 -0.000069660 0.000041336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732568 RMS 0.000191622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861366 RMS 0.000150514 Search for a local minimum. Step number 31 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 30 31 DE= -1.42D-05 DEPred=-1.51D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.1892D-01 4.3153D-01 Trust test= 9.39D-01 RLast= 1.44D-01 DXMaxT set to 1.19D-01 ITU= 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.22563 0.00000 0.00015 0.00062 0.00238 Eigenvalues --- 0.00301 0.00325 0.00635 0.01471 0.01623 Eigenvalues --- 0.01799 0.01993 0.02109 0.02364 0.02427 Eigenvalues --- 0.03233 0.03342 0.04351 0.04918 0.05692 Eigenvalues --- 0.05993 0.06471 0.07182 0.07471 0.08492 Eigenvalues --- 0.09361 0.10805 0.11285 0.12183 0.12419 Eigenvalues --- 0.15665 0.15910 0.15937 0.15972 0.16077 Eigenvalues --- 0.18045 0.19803 0.21132 0.22025 0.23564 Eigenvalues --- 0.27037 0.28510 0.30933 0.31330 0.32289 Eigenvalues --- 0.32832 0.32946 0.33323 0.33749 0.33962 Eigenvalues --- 0.34882 0.35084 0.35097 0.35126 0.35146 Eigenvalues --- 0.35434 0.36999 0.37593 0.42172 0.42898 Eigenvalues --- 0.53461 0.55207 0.56044 Eigenvalue 2 is 4.10D-07 Eigenvector: D37 D29 D28 D30 D38 1 -0.46190 0.44177 0.44027 0.43978 -0.29690 D57 D55 D53 D51 D50 1 0.11210 0.11025 0.10983 -0.10944 -0.10795 Use linear search instead of GDIIS. RFO step: Lambda=-2.25634364D-01 EMin=-2.25626097D-01 I= 1 Eig= -2.26D-01 Dot1= -4.06D-04 I= 1 Stepn= -2.97D-01 RXN= 2.97D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.06D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.97D-01 in eigenvector direction(s). Step.Grad= -6.61D-07. Quartic linear search produced a step of 0.17480. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.21110789 RMS(Int)= 0.00809933 Iteration 2 RMS(Cart)= 0.02118320 RMS(Int)= 0.00031887 Iteration 3 RMS(Cart)= 0.00026933 RMS(Int)= 0.00030522 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77366 -0.00017 0.00018 -0.00908 -0.00895 2.76471 R2 2.54172 0.00001 -0.00003 0.01446 0.01437 2.55608 R3 2.05623 0.00000 -0.00001 0.00152 0.00152 2.05774 R4 2.53835 0.00015 -0.00007 -0.00153 -0.00160 2.53674 R5 2.05520 0.00001 -0.00003 0.00043 0.00040 2.05560 R6 2.85717 -0.00006 0.00013 -0.01173 -0.01155 2.84561 R7 2.05618 -0.00006 0.00006 -0.00454 -0.00448 2.05170 R8 2.91129 -0.00002 -0.00002 0.01281 0.01285 2.92414 R9 2.08206 0.00054 -0.00036 0.02891 0.02856 2.11062 R10 2.07207 0.00000 -0.00004 -0.00008 -0.00012 2.07195 R11 2.85890 -0.00026 0.00030 -0.02583 -0.02553 2.83338 R12 2.07120 0.00004 -0.00003 0.00294 0.00291 2.07411 R13 2.08507 0.00017 -0.00018 0.00390 0.00372 2.08879 R14 2.05648 -0.00002 0.00003 0.00259 0.00262 2.05910 R15 5.02893 0.00014 -0.00063 0.02214 0.02151 5.05045 R16 2.50897 0.00062 -0.00027 0.03285 0.03231 2.54128 R17 2.62441 0.00020 -0.00013 -0.02614 -0.02641 2.59800 R18 2.03778 -0.00009 0.00007 -0.00865 -0.00858 2.02920 R19 2.62756 -0.00009 0.00018 -0.00456 -0.00439 2.62316 R20 2.03961 -0.00019 0.00010 0.00751 0.00761 2.04722 R21 2.07888 0.00010 0.00024 0.03450 0.03474 2.11362 R22 2.07567 -0.00006 -0.00022 0.02111 0.02088 2.09656 R23 2.70121 -0.00012 -0.00006 -0.05149 -0.05144 2.64977 R24 2.70497 -0.00015 0.00010 -0.04805 -0.04766 2.65730 A1 2.10774 0.00001 -0.00003 0.00200 0.00188 2.10962 A2 2.06920 -0.00004 0.00006 0.00873 0.00881 2.07801 A3 2.10584 0.00003 -0.00004 -0.01099 -0.01100 2.09484 A4 2.10497 0.00005 -0.00014 -0.00386 -0.00400 2.10097 A5 2.06903 -0.00007 0.00011 0.01234 0.01245 2.08148 A6 2.10896 0.00002 0.00003 -0.00851 -0.00848 2.10049 A7 2.10591 -0.00005 0.00006 0.00499 0.00514 2.11105 A8 2.10495 0.00008 -0.00010 -0.00172 -0.00186 2.10308 A9 2.06989 -0.00002 -0.00003 -0.00320 -0.00328 2.06662 A10 1.95423 -0.00008 -0.00011 -0.01154 -0.01188 1.94234 A11 1.89384 0.00003 -0.00028 -0.00364 -0.00430 1.88954 A12 1.93197 0.00006 0.00002 0.00209 0.00173 1.93370 A13 1.91099 0.00024 -0.00039 0.05922 0.05890 1.96989 A14 1.91732 -0.00006 0.00029 -0.02145 -0.02108 1.89624 A15 1.85246 -0.00018 0.00047 -0.02398 -0.02318 1.82929 A16 1.95465 0.00017 -0.00031 0.00606 0.00586 1.96052 A17 1.91714 -0.00007 0.00001 -0.00607 -0.00611 1.91102 A18 1.91606 -0.00003 0.00023 0.01543 0.01569 1.93176 A19 1.93328 0.00000 -0.00011 0.00069 0.00056 1.93384 A20 1.88918 -0.00013 0.00020 -0.01587 -0.01576 1.87342 A21 1.85040 0.00006 0.00000 -0.00047 -0.00047 1.84992 A22 2.10251 -0.00005 0.00006 -0.00684 -0.00681 2.09569 A23 2.10713 0.00004 -0.00001 -0.00092 -0.00094 2.10619 A24 2.07052 0.00002 -0.00008 0.00722 0.00715 2.07767 A25 2.72203 0.00086 -0.00150 0.16974 0.16823 2.89026 A26 1.93632 -0.00003 -0.00001 -0.00583 -0.00653 1.92978 A27 2.31317 -0.00001 0.00010 -0.04771 -0.04737 2.26580 A28 2.03367 0.00005 -0.00010 0.05339 0.05345 2.08713 A29 1.92863 -0.00014 0.00005 -0.01138 -0.01191 1.91672 A30 2.32475 0.00008 -0.00011 -0.04786 -0.04779 2.27696 A31 2.02978 0.00006 0.00005 0.05940 0.05960 2.08938 A32 1.92416 0.00011 -0.00031 -0.02118 -0.02142 1.90274 A33 1.91572 -0.00010 0.00024 -0.02352 -0.02396 1.89175 A34 1.91469 -0.00012 0.00023 0.02259 0.02312 1.93781 A35 1.91451 -0.00008 0.00000 0.01221 0.01248 1.92699 A36 1.91329 -0.00009 -0.00003 -0.02645 -0.02691 1.88638 A37 1.88097 0.00028 -0.00011 0.03763 0.03739 1.91836 A38 1.83741 -0.00016 -0.00003 -0.00793 -0.00834 1.82907 A39 1.81844 0.00029 -0.00137 0.05092 0.04944 1.86788 A40 2.58629 -0.00037 -0.00009 -0.04028 -0.04047 2.54582 A41 1.83942 0.00004 -0.00025 -0.01391 -0.01422 1.82520 D1 0.23441 -0.00007 0.00005 0.00263 0.00274 0.23715 D2 -2.92941 0.00004 -0.00016 0.00127 0.00116 -2.92825 D3 -2.93753 -0.00004 -0.00022 -0.00729 -0.00755 -2.94508 D4 0.18183 0.00007 -0.00043 -0.00866 -0.00912 0.17271 D5 0.03600 -0.00002 0.00009 -0.00444 -0.00438 0.03163 D6 3.09285 0.00002 -0.00037 -0.01166 -0.01205 3.08079 D7 -3.07460 -0.00006 0.00036 0.00534 0.00566 -3.06894 D8 -0.01776 -0.00002 -0.00010 -0.00188 -0.00202 -0.01978 D9 0.03530 0.00011 0.00025 0.01081 0.01111 0.04641 D10 3.10088 0.00021 -0.00085 0.01179 0.01096 3.11184 D11 -3.08355 -0.00001 0.00046 0.01194 0.01243 -3.07112 D12 -0.01797 0.00010 -0.00064 0.01292 0.01228 -0.00569 D13 -0.51861 0.00001 -0.00069 -0.01420 -0.01482 -0.53343 D14 1.59258 0.00028 -0.00143 0.05009 0.04856 1.64113 D15 -2.66444 0.00011 -0.00100 0.02021 0.01919 -2.64524 D16 2.69749 -0.00010 0.00040 -0.01522 -0.01473 2.68276 D17 -1.47451 0.00017 -0.00034 0.04907 0.04865 -1.42586 D18 0.55166 0.00000 0.00009 0.01919 0.01929 0.57095 D19 0.72634 -0.00002 0.00067 0.01453 0.01518 0.74151 D20 2.88229 0.00005 0.00032 0.01527 0.01556 2.89785 D21 -1.37273 0.00005 0.00046 0.02012 0.02051 -1.35221 D22 -1.37490 -0.00016 0.00135 -0.01342 -0.01220 -1.38710 D23 0.78106 -0.00009 0.00101 -0.01268 -0.01182 0.76923 D24 2.80923 -0.00009 0.00115 -0.00783 -0.00687 2.80236 D25 2.88044 -0.00005 0.00083 -0.00633 -0.00531 2.87514 D26 -1.24679 0.00002 0.00049 -0.00559 -0.00493 -1.25172 D27 0.78138 0.00003 0.00063 -0.00074 0.00003 0.78141 D28 -1.63920 0.00001 -0.00507 -0.00162 -0.00693 -1.64613 D29 0.49846 0.00008 -0.00562 0.01873 0.01348 0.51194 D30 2.56704 0.00003 -0.00521 0.01083 0.00548 2.57252 D31 -0.51932 0.00004 -0.00047 -0.00533 -0.00586 -0.52518 D32 2.70527 0.00000 -0.00002 0.00211 0.00207 2.70734 D33 -2.66617 0.00001 -0.00019 -0.00231 -0.00254 -2.66871 D34 0.55842 -0.00003 0.00026 0.00513 0.00538 0.56381 D35 1.59534 0.00002 -0.00024 0.00709 0.00677 1.60211 D36 -1.46326 -0.00002 0.00020 0.01453 0.01470 -1.44856 D37 0.54351 0.00018 0.00213 0.02012 0.02239 0.56589 D38 -2.98311 0.00009 -0.00687 0.01327 0.00626 -2.97685 D39 -0.00203 0.00002 -0.00016 0.04757 0.04721 0.04518 D40 -3.13544 -0.00003 0.00084 0.02065 0.02187 -3.11357 D41 3.13181 0.00003 -0.00161 0.02204 0.02087 -3.13051 D42 -0.00160 -0.00002 -0.00060 -0.00488 -0.00447 -0.00606 D43 -0.03478 -0.00006 -0.00500 -0.05010 -0.05451 -0.08929 D44 3.11319 -0.00007 -0.00381 -0.02862 -0.03079 3.08241 D45 2.97266 -0.00014 0.00054 -0.04028 -0.04029 2.93237 D46 0.03791 0.00003 0.00525 -0.02392 -0.01875 0.01916 D47 -0.17559 -0.00010 -0.00028 -0.01889 -0.01861 -0.19420 D48 -3.11034 0.00007 0.00443 -0.00252 0.00293 -3.10741 D49 -2.02737 0.00013 0.00774 -0.00047 0.00795 -2.01942 D50 2.13916 0.00010 0.00797 0.03296 0.04159 2.18076 D51 0.05708 0.00009 0.00808 0.03568 0.04422 0.10130 D52 -0.72753 -0.00005 0.00133 -0.00211 -0.00054 -0.72806 D53 2.02679 -0.00011 -0.00783 -0.00219 -0.00932 2.01746 D54 1.38770 -0.00004 0.00107 -0.03078 -0.02969 1.35801 D55 -2.14117 -0.00011 -0.00810 -0.03085 -0.03847 -2.17964 D56 -2.81263 -0.00002 0.00098 -0.00893 -0.00838 -2.82101 D57 -0.05832 -0.00009 -0.00819 -0.00901 -0.01717 -0.07548 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 1.001420 0.001800 NO RMS Displacement 0.226271 0.001200 NO Predicted change in Energy=-1.038204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672969 1.294062 -0.113840 2 6 0 -2.729083 0.695857 1.220112 3 6 0 -2.331099 -0.571586 1.412974 4 6 0 -1.764248 -1.386246 0.280478 5 6 0 -2.375165 -0.963014 -1.076749 6 6 0 -2.486767 0.526089 -1.211625 7 1 0 -2.821676 2.367657 -0.218755 8 1 0 -3.075835 1.296596 2.058047 9 1 0 -2.345939 -1.008616 2.406732 10 1 0 -0.651617 -1.291675 0.303966 11 1 0 -1.777364 -1.384774 -1.894930 12 1 0 -2.501785 0.967334 -2.207804 13 1 0 -1.958049 -2.454389 0.434308 14 1 0 -3.391348 -1.381560 -1.194931 15 6 0 3.157258 1.261876 -0.267255 16 6 0 1.898442 0.792313 -0.325121 17 6 0 3.242318 -0.895393 0.156934 18 1 0 3.391184 -1.253670 1.205966 19 1 0 3.532220 -1.703563 -0.545702 20 8 0 4.045264 0.236804 -0.041971 21 8 0 1.894011 -0.573975 -0.079938 22 1 0 3.524501 2.262638 -0.396349 23 1 0 0.963566 1.307876 -0.509061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463020 0.000000 3 C 2.434888 1.342386 0.000000 4 C 2.857502 2.479712 1.505834 0.000000 5 C 2.471897 2.855290 2.520690 1.547389 0.000000 6 C 1.352622 2.449670 2.849147 2.530895 1.499358 7 H 1.088911 2.207674 3.397404 3.931816 3.468270 8 H 2.208937 1.087777 2.112074 3.475292 3.927304 9 H 3.429659 2.111894 1.085712 2.236498 3.483902 10 H 3.308544 3.017528 2.137542 1.116890 2.232714 11 H 3.339244 3.865007 3.451104 2.175448 1.097573 12 H 2.126203 3.446153 3.937949 3.503548 2.240884 13 H 3.855187 3.337070 2.154507 1.096427 2.163673 14 H 2.973850 3.253719 2.929394 2.196431 1.105339 15 C 5.832334 6.097676 6.025514 5.615495 6.017734 16 C 4.603715 4.879656 4.771814 4.304436 4.680795 17 C 6.313292 6.270571 5.722365 5.032087 5.751753 18 H 6.708709 6.423280 5.766508 5.239521 6.208547 19 H 6.904827 6.933919 6.284607 5.369901 5.977259 20 O 6.801295 6.906183 6.590020 6.040587 6.613036 21 O 4.934371 4.967455 4.481110 3.764644 4.401233 22 H 6.279059 6.646432 6.752372 6.460906 6.758242 23 H 3.657975 4.123138 4.252225 3.914414 4.077541 6 7 8 9 10 6 C 0.000000 7 H 2.118803 0.000000 8 H 3.410489 2.528951 0.000000 9 H 3.932894 4.303339 2.443017 0.000000 10 H 2.994839 4.286386 3.956360 2.715230 0.000000 11 H 2.149780 4.240387 4.949929 4.355349 2.472068 12 H 1.089631 2.453477 4.316877 5.022211 3.851653 13 H 3.445561 4.942112 4.237436 2.476121 1.753755 14 H 2.111320 3.915875 4.225392 3.768812 3.124244 15 C 5.769595 6.080522 6.652795 6.526141 4.621087 16 C 4.481833 4.977202 5.538703 5.359210 3.352843 17 C 6.059371 6.896423 6.952561 6.025199 3.916808 18 H 6.600197 7.330994 7.003730 5.866555 4.142377 19 H 6.453139 7.553391 7.710179 6.614572 4.289065 20 O 6.642229 7.192124 7.499552 6.956629 4.951425 21 O 4.656401 5.559691 5.724455 4.934533 2.672583 22 H 6.309961 6.349529 7.107864 7.281512 5.528430 23 H 3.606881 3.941506 4.786119 4.982049 3.166623 11 12 13 14 15 11 H 0.000000 12 H 2.480945 0.000000 13 H 2.569450 4.357132 0.000000 14 H 1.759247 2.708235 2.420688 0.000000 15 C 5.831344 5.989762 6.361539 7.122680 0.000000 16 C 4.551435 4.789272 5.098071 5.784823 1.344788 17 C 5.444892 6.485095 5.436103 6.787446 2.200223 18 H 6.028817 7.163363 5.536377 7.196069 2.924564 19 H 5.487598 6.804814 5.627362 6.961392 3.001993 20 O 6.321865 6.934577 6.596145 7.697507 1.374802 21 O 4.174995 5.121178 4.317264 5.461723 2.236343 22 H 6.607505 6.424585 7.280020 7.857918 1.073805 23 H 4.084568 3.874320 4.855968 5.164181 2.207457 16 17 18 19 20 16 C 0.000000 17 C 2.210594 0.000000 18 H 2.959484 1.118478 0.000000 19 H 2.991201 1.109450 1.814011 0.000000 20 O 2.235533 1.402196 2.051019 2.069296 0.000000 21 O 1.388119 1.406183 2.087358 2.043682 2.299281 22 H 2.193398 3.218526 3.866472 3.969020 2.121504 23 H 1.083343 3.238928 3.923795 3.958294 3.295789 21 22 23 21 O 0.000000 22 H 3.287093 0.000000 23 H 2.142717 2.735445 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 -2.686878 1.369190 0.123119 2 6 0 -2.794254 0.498860 1.294197 3 6 0 -2.431819 -0.791342 1.216612 4 6 0 -1.853002 -1.358275 -0.052677 5 6 0 -2.415694 -0.634293 -1.299129 6 6 0 -2.488322 0.851389 -1.110592 7 1 0 -2.807227 2.443960 0.250049 8 1 0 -3.149955 0.914241 2.234512 9 1 0 -2.484662 -1.432088 2.091496 10 1 0 -0.739537 -1.303395 0.015335 11 1 0 -1.805437 -0.886564 -2.175835 12 1 0 -2.465150 1.497640 -1.987586 13 1 0 -2.076167 -2.428334 -0.138257 14 1 0 -3.437780 -0.987710 -1.527624 15 6 0 3.142976 1.201429 0.095302 16 6 0 1.875533 0.792246 -0.090742 17 6 0 3.165250 -0.998078 0.043777 18 1 0 3.276322 -1.578663 0.993291 19 1 0 3.455474 -1.643477 -0.810688 20 8 0 3.999921 0.126523 0.112709 21 8 0 1.832030 -0.594026 -0.147575 22 1 0 3.537188 2.195341 0.194259 23 1 0 0.958574 1.362325 -0.179228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1041412 0.4176575 0.4018240 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 561.2011211512 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.000003 -0.011031 -0.008962 Ang= -1.63 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=164757679. 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) = -500.528301869 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 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 0.000389005 -0.000792967 -0.009482678 2 6 0.000461151 -0.000313559 0.000805717 3 6 0.000182121 -0.000498828 0.002597309 4 6 0.001854046 -0.003161468 -0.001429459 5 6 0.006461835 -0.004709220 -0.001019669 6 6 -0.000764474 0.010949451 0.007050661 7 1 0.000260397 -0.000449143 0.000928052 8 1 -0.000562552 0.000658033 -0.000891007 9 1 0.000231361 -0.000447467 0.001793972 10 1 -0.008708285 0.001713537 -0.004887079 11 1 -0.000812777 -0.000060783 0.000062115 12 1 0.000407717 -0.000277437 0.001094818 13 1 -0.000420021 -0.000403477 0.001142259 14 1 0.001762632 -0.002160180 0.002298672 15 6 -0.026947671 -0.000973479 -0.005527726 16 6 0.014987622 0.014156685 0.002916045 17 6 0.011664183 -0.034776339 0.010550411 18 1 -0.004631743 0.001889930 -0.007679660 19 1 0.001493139 0.004418580 0.004117058 20 8 0.010523707 0.011220800 -0.002023984 21 8 -0.013547859 0.008537397 -0.003681927 22 1 0.005414227 0.001609422 -0.000450681 23 1 0.000302239 -0.006129487 0.001716783 ------------------------------------------------------------------- Cartesian Forces: Max 0.034776339 RMS 0.007449423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015851434 RMS 0.003775887 Search for a local minimum. Step number 32 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 32 23 ITU= 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98461. Iteration 1 RMS(Cart)= 0.22850945 RMS(Int)= 0.04986776 Iteration 2 RMS(Cart)= 0.06474981 RMS(Int)= 0.01067784 Iteration 3 RMS(Cart)= 0.02456210 RMS(Int)= 0.00015785 Iteration 4 RMS(Cart)= 0.00053453 RMS(Int)= 0.00000667 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76471 0.00238 0.00830 0.00000 0.00830 2.77301 R2 2.55608 -0.00754 -0.01448 0.00000 -0.01448 2.54161 R3 2.05774 -0.00057 -0.00158 0.00000 -0.00158 2.05616 R4 2.53674 0.00236 0.00169 0.00000 0.00169 2.53843 R5 2.05560 -0.00014 -0.00026 0.00000 -0.00026 2.05534 R6 2.84561 0.00240 0.01134 0.00000 0.01134 2.85696 R7 2.05170 0.00182 0.00426 0.00000 0.00426 2.05596 R8 2.92414 -0.00478 -0.01302 0.00000 -0.01302 2.91112 R9 2.11062 -0.00938 -0.02717 0.00000 -0.02717 2.08344 R10 2.07195 0.00063 0.00012 0.00000 0.00012 2.07207 R11 2.83338 0.00715 0.02464 0.00000 0.02464 2.85801 R12 2.07411 -0.00047 -0.00300 0.00000 -0.00300 2.07111 R13 2.08879 -0.00105 -0.00308 0.00000 -0.00308 2.08571 R14 2.05910 -0.00112 -0.00266 0.00000 -0.00266 2.05645 R15 5.05045 -0.00071 0.04726 0.00000 0.04726 5.09771 R16 2.54128 -0.01490 -0.03139 0.00000 -0.03139 2.50989 R17 2.59800 0.00946 0.02707 0.00000 0.02707 2.62507 R18 2.02920 0.00341 0.00835 0.00000 0.00835 2.03754 R19 2.62316 0.00286 0.00457 0.00000 0.00457 2.62773 R20 2.04722 -0.00347 -0.00807 0.00000 -0.00807 2.03915 R21 2.11362 -0.00842 -0.03434 0.00000 -0.03434 2.07927 R22 2.09656 -0.00544 -0.02218 0.00000 -0.02218 2.07437 R23 2.64977 0.01585 0.05179 0.00000 0.05179 2.70156 R24 2.65730 0.01406 0.04793 0.00000 0.04793 2.70523 A1 2.10962 -0.00016 -0.00176 0.00000 -0.00175 2.10787 A2 2.07801 -0.00080 -0.00955 0.00000 -0.00955 2.06846 A3 2.09484 0.00098 0.01166 0.00000 0.01166 2.10650 A4 2.10097 0.00118 0.00470 0.00000 0.00470 2.10566 A5 2.08148 -0.00179 -0.01341 0.00000 -0.01341 2.06807 A6 2.10049 0.00060 0.00883 0.00000 0.00883 2.10932 A7 2.11105 -0.00259 -0.00535 0.00000 -0.00535 2.10570 A8 2.10308 0.00098 0.00257 0.00000 0.00258 2.10566 A9 2.06662 0.00159 0.00314 0.00000 0.00314 2.06975 A10 1.94234 0.00211 0.01367 0.00000 0.01367 1.95602 A11 1.88954 0.00119 0.00556 0.00000 0.00556 1.89511 A12 1.93370 -0.00083 -0.00132 0.00000 -0.00131 1.93239 A13 1.96989 -0.00568 -0.06088 0.00000 -0.06089 1.90901 A14 1.89624 0.00113 0.02130 0.00000 0.02130 1.91754 A15 1.82929 0.00202 0.02125 0.00000 0.02124 1.85053 A16 1.96052 -0.00086 -0.00433 0.00000 -0.00433 1.95619 A17 1.91102 0.00080 0.00482 0.00000 0.00482 1.91585 A18 1.93176 -0.00253 -0.01605 0.00000 -0.01605 1.91571 A19 1.93384 0.00056 -0.00119 0.00000 -0.00119 1.93265 A20 1.87342 0.00211 0.01574 0.00000 0.01574 1.88916 A21 1.84992 -0.00005 0.00121 0.00000 0.00121 1.85113 A22 2.09569 0.00123 0.00798 0.00000 0.00798 2.10367 A23 2.10619 -0.00080 0.00101 0.00000 0.00101 2.10720 A24 2.07767 -0.00044 -0.00803 0.00000 -0.00803 2.06964 A25 2.89026 -0.00328 -0.22686 0.00000 -0.22686 2.66340 A26 1.92978 0.00223 0.00643 0.00000 0.00644 1.93622 A27 2.26580 0.00345 0.04852 0.00000 0.04851 2.31431 A28 2.08713 -0.00563 -0.05452 0.00000 -0.05452 2.03261 A29 1.91672 0.00415 0.01183 0.00000 0.01184 1.92856 A30 2.27696 0.00337 0.04923 0.00000 0.04923 2.32619 A31 2.08938 -0.00750 -0.06102 0.00000 -0.06102 2.02836 A32 1.90274 -0.00094 0.02459 0.00000 0.02459 1.92733 A33 1.89175 0.00659 0.02253 0.00000 0.02255 1.91430 A34 1.93781 -0.00102 -0.02408 0.00000 -0.02408 1.91373 A35 1.92699 0.00153 -0.01320 0.00000 -0.01321 1.91378 A36 1.88638 0.00675 0.02657 0.00000 0.02658 1.91296 A37 1.91836 -0.01289 -0.03720 0.00000 -0.03720 1.88116 A38 1.82907 0.00229 0.00721 0.00000 0.00721 1.83628 A39 1.86788 -0.00309 -0.05507 0.00000 -0.05508 1.81280 A40 2.54582 -0.00129 0.03118 0.00000 0.03120 2.57702 A41 1.82520 0.00436 0.01328 0.00000 0.01327 1.83848 D1 0.23715 -0.00017 -0.00470 0.00000 -0.00470 0.23245 D2 -2.92825 -0.00078 0.00183 0.00000 0.00183 -2.92642 D3 -2.94508 0.00026 0.00719 0.00000 0.00719 -2.93788 D4 0.17271 -0.00035 0.01372 0.00000 0.01372 0.18643 D5 0.03163 0.00016 0.00091 0.00000 0.00091 0.03253 D6 3.08079 0.00006 0.01373 0.00000 0.01373 3.09453 D7 -3.06894 -0.00023 -0.01075 0.00000 -0.01075 -3.07969 D8 -0.01978 -0.00034 0.00208 0.00000 0.00208 -0.01770 D9 0.04641 -0.00147 -0.00915 0.00000 -0.00915 0.03726 D10 3.11184 -0.00178 -0.00316 0.00000 -0.00316 3.10868 D11 -3.07112 -0.00083 -0.01552 0.00000 -0.01552 -3.08665 D12 -0.00569 -0.00113 -0.00954 0.00000 -0.00954 -0.01522 D13 -0.53343 0.00134 0.01771 0.00000 0.01771 -0.51572 D14 1.64113 -0.00360 -0.04616 0.00000 -0.04616 1.59497 D15 -2.64524 -0.00095 -0.01817 0.00000 -0.01817 -2.66341 D16 2.68276 0.00166 0.01186 0.00000 0.01186 2.69462 D17 -1.42586 -0.00328 -0.05201 0.00000 -0.05201 -1.47787 D18 0.57095 -0.00063 -0.02401 0.00000 -0.02402 0.54693 D19 0.74151 -0.00129 -0.02266 0.00000 -0.02266 0.71886 D20 2.89785 -0.00060 -0.02371 0.00000 -0.02371 2.87413 D21 -1.35221 -0.00166 -0.02873 0.00000 -0.02873 -1.38094 D22 -1.38710 -0.00030 0.00332 0.00000 0.00332 -1.38378 D23 0.76923 0.00039 0.00226 0.00000 0.00226 0.77149 D24 2.80236 -0.00067 -0.00276 0.00000 -0.00275 2.79960 D25 2.87514 -0.00021 -0.00022 0.00000 -0.00023 2.87491 D26 -1.25172 0.00049 -0.00128 0.00000 -0.00128 -1.25300 D27 0.78141 -0.00058 -0.00630 0.00000 -0.00630 0.77511 D28 -1.64613 0.00028 -0.33233 0.00000 -0.33233 -1.97845 D29 0.51194 0.00000 -0.35097 0.00000 -0.35097 0.16097 D30 2.57252 -0.00037 -0.34482 0.00000 -0.34482 2.22770 D31 -0.52518 0.00055 0.01406 0.00000 0.01406 -0.51112 D32 2.70734 0.00067 0.00105 0.00000 0.00105 2.70839 D33 -2.66871 -0.00028 0.01178 0.00000 0.01178 -2.65693 D34 0.56381 -0.00016 -0.00123 0.00000 -0.00123 0.56258 D35 1.60211 -0.00171 0.00194 0.00000 0.00194 1.60405 D36 -1.44856 -0.00159 -0.01107 0.00000 -0.01107 -1.45963 D37 0.56589 -0.00055 0.38528 0.00000 0.38529 0.95118 D38 -2.97685 0.00018 0.33294 0.00000 0.33294 -2.64391 D39 0.04518 -0.00230 -0.04778 0.00000 -0.04778 -0.00261 D40 -3.11357 -0.00083 -0.01621 0.00000 -0.01623 -3.12980 D41 -3.13051 -0.00107 -0.02458 0.00000 -0.02458 3.12810 D42 -0.00606 0.00040 0.00699 0.00000 0.00698 0.00091 D43 -0.08929 0.00166 0.03976 0.00000 0.03976 -0.04953 D44 3.08241 0.00039 0.01863 0.00000 0.01861 3.10101 D45 2.93237 0.00154 0.01725 0.00000 0.01723 2.94960 D46 0.01916 0.00185 0.03437 0.00000 0.03438 0.05354 D47 -0.19420 0.00014 -0.00945 0.00000 -0.00948 -0.20368 D48 -3.10741 0.00045 0.00768 0.00000 0.00767 -3.09974 D49 -2.01942 0.00351 0.01788 0.00000 0.01787 -2.00155 D50 2.18076 -0.00030 -0.01831 0.00000 -0.01833 2.16243 D51 0.10130 -0.00149 -0.02025 0.00000 -0.02025 0.08105 D52 -0.72806 -0.00079 0.04357 0.00000 0.04356 -0.68451 D53 2.01746 -0.00094 -0.01714 0.00000 -0.01715 2.00031 D54 1.35801 0.00169 0.07581 0.00000 0.07580 1.43381 D55 -2.17964 0.00154 0.01509 0.00000 0.01509 -2.16455 D56 -2.82101 0.00005 0.05354 0.00000 0.05353 -2.76748 D57 -0.07548 -0.00011 -0.00717 0.00000 -0.00717 -0.08266 Item Value Threshold Converged? Maximum Force 0.015851 0.000450 NO RMS Force 0.003776 0.000300 NO Maximum Displacement 1.130638 0.001800 NO RMS Displacement 0.242079 0.001200 NO Predicted change in Energy=-7.768346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454003 1.322295 -0.067101 2 6 0 -2.792180 0.702143 1.219114 3 6 0 -2.515683 -0.592127 1.448942 4 6 0 -1.806887 -1.425799 0.405749 5 6 0 -2.108918 -0.941755 -1.025201 6 6 0 -2.111780 0.567260 -1.126215 7 1 0 -2.512551 2.405402 -0.152860 8 1 0 -3.256097 1.318167 1.986088 9 1 0 -2.738571 -1.044086 2.413164 10 1 0 -0.721229 -1.369681 0.589401 11 1 0 -1.384859 -1.376013 -1.724014 12 1 0 -1.903477 1.024836 -2.091341 13 1 0 -2.076577 -2.483877 0.505915 14 1 0 -3.099280 -1.311143 -1.342864 15 6 0 2.891495 1.283362 -0.397354 16 6 0 1.684754 0.739070 -0.289750 17 6 0 3.189495 -0.898522 0.010220 18 1 0 3.436314 -1.245784 1.024694 19 1 0 3.468175 -1.657000 -0.732758 20 8 0 3.883983 0.320683 -0.263618 21 8 0 1.785873 -0.631681 -0.079021 22 1 0 3.223216 2.294413 -0.571420 23 1 0 0.684607 1.140477 -0.344288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467414 0.000000 3 C 2.442786 1.343282 0.000000 4 C 2.862581 2.482036 1.511837 0.000000 5 C 2.482531 2.864646 2.531616 1.540500 0.000000 6 C 1.344960 2.445753 2.852849 2.532224 1.512394 7 H 1.088073 2.204904 3.398671 3.935494 3.482436 8 H 2.204305 1.087637 2.118009 3.482389 3.935877 9 H 3.439834 2.116115 1.087966 2.245764 3.497040 10 H 3.268064 2.996303 2.136227 1.102511 2.171576 11 H 3.342050 3.867983 3.458452 2.171745 1.095985 12 H 2.118752 3.442825 3.939920 3.500058 2.246406 13 H 3.867525 3.342374 2.158896 1.096493 2.173362 14 H 2.996489 3.272821 2.941385 2.177401 1.103709 15 C 5.355832 5.937588 6.013638 5.482638 5.509035 16 C 4.185575 4.724508 4.736962 4.166765 4.214025 17 C 6.065235 6.309040 5.891762 5.039672 5.398810 18 H 6.517889 6.528886 6.002793 5.282674 5.919806 19 H 6.662695 6.969032 6.457579 5.401475 5.630370 20 O 6.419651 6.849464 6.687437 5.990346 6.171598 21 O 4.668481 4.941944 4.565043 3.711273 4.020049 22 H 5.781883 6.475054 6.734162 6.332201 6.253827 23 H 3.156068 3.837240 4.057024 3.654568 3.550086 6 7 8 9 10 6 C 0.000000 7 H 2.118208 0.000000 8 H 3.399964 2.511980 0.000000 9 H 3.939100 4.305176 2.455701 0.000000 10 H 2.937467 4.243942 3.949787 2.738940 0.000000 11 H 2.159187 4.247272 4.952272 4.365656 2.406727 12 H 1.088226 2.456551 4.305933 5.026767 3.783888 13 H 3.460423 4.952688 4.247084 2.479684 1.756523 14 H 2.133188 3.946273 4.244972 3.782747 3.064670 15 C 5.106545 5.524714 6.593550 6.709223 4.589564 16 C 3.891383 4.518050 5.470540 5.481897 3.317904 17 C 5.616362 6.592104 7.096719 6.398226 3.981357 18 H 6.220521 7.078615 7.230940 6.332277 4.182103 19 H 6.019804 7.253171 7.839616 6.985427 4.402472 20 O 6.062512 6.728593 7.552278 7.272275 4.979252 21 O 4.210199 5.263628 5.786886 5.181858 2.697589 22 H 5.634983 5.752090 7.033875 7.456287 5.507425 23 H 2.959691 3.443618 4.581635 4.908564 3.024738 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 H 2.584264 4.368841 0.000000 14 H 1.757476 2.728912 2.416446 0.000000 15 C 5.207639 5.091973 6.299979 6.596577 0.000000 16 C 3.994147 4.025270 5.016780 5.310311 1.328178 17 C 4.915311 5.835600 5.521828 6.445912 2.239540 18 H 5.551221 6.586255 5.673973 6.951517 2.952225 19 H 4.961198 6.155700 5.741282 6.604795 3.015093 20 O 5.724703 6.109918 6.632195 7.252143 1.389125 21 O 3.648776 4.517166 4.323343 5.091530 2.234084 22 H 6.002903 5.495904 7.216683 7.319092 1.078221 23 H 3.538228 3.124700 4.634968 4.617943 2.212145 16 17 18 19 20 16 C 0.000000 17 C 2.244089 0.000000 18 H 2.955566 1.100304 0.000000 19 H 3.019602 1.097711 1.805201 0.000000 20 O 2.238825 1.429602 2.077012 2.074662 0.000000 21 O 1.390536 1.431546 2.078284 2.075763 2.311524 22 H 2.205741 3.245654 3.889214 3.962285 2.104035 23 H 1.079072 3.249254 3.891046 3.965481 3.303721 21 22 23 21 O 0.000000 22 H 3.297035 0.000000 23 H 2.103259 2.797801 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 -2.431744 1.415681 0.060916 2 6 0 -2.896258 0.545842 1.147613 3 6 0 -2.676809 -0.778732 1.105760 4 6 0 -1.904704 -1.396224 -0.038009 5 6 0 -2.069172 -0.597867 -1.345187 6 6 0 -2.021150 0.895252 -1.109333 7 1 0 -2.452401 2.492884 0.212937 8 1 0 -3.406868 1.000207 1.993653 9 1 0 -2.994170 -1.419612 1.925654 10 1 0 -0.837667 -1.431793 0.237122 11 1 0 -1.300247 -0.901961 -2.064536 12 1 0 -1.718080 1.542478 -1.929993 13 1 0 -2.211481 -2.437014 -0.195932 14 1 0 -3.038564 -0.842789 -1.812592 15 6 0 2.919189 1.202934 0.145732 16 6 0 1.692916 0.704622 0.036195 17 6 0 3.119974 -1.026668 0.081709 18 1 0 3.269020 -1.598170 1.010062 19 1 0 3.440060 -1.616576 -0.786924 20 8 0 3.869225 0.189495 0.139438 21 8 0 1.737202 -0.682229 -0.054762 22 1 0 3.292770 2.211161 0.226211 23 1 0 0.712758 1.154012 -0.005448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1269697 0.4546384 0.4312545 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 567.9855135173 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000376 -0.000052 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.000617 0.020736 0.006112 Ang= -2.48 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532305409 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000202134 -0.000019364 0.000009011 2 6 -0.000146876 0.000012162 -0.000071681 3 6 -0.000077533 -0.000099221 -0.000017658 4 6 0.000247013 0.000228768 0.000096456 5 6 -0.000268120 -0.000083465 0.000008525 6 6 0.000258706 0.000001108 0.000062064 7 1 -0.000004643 -0.000014317 -0.000055950 8 1 0.000040863 -0.000026321 0.000047479 9 1 0.000046227 0.000006890 0.000040624 10 1 0.000035395 -0.000115236 -0.000000167 11 1 0.000036452 -0.000020662 0.000021053 12 1 -0.000070630 0.000014626 -0.000011808 13 1 -0.000005926 0.000008589 -0.000046179 14 1 0.000010207 0.000051358 -0.000042450 15 6 0.000373729 0.000164439 0.000267167 16 6 -0.000321073 -0.000320056 0.000111797 17 6 -0.000232438 0.000292390 -0.000027109 18 1 0.000007415 -0.000075948 0.000141523 19 1 0.000033647 -0.000162942 0.000177414 20 8 -0.000298998 -0.000178859 -0.000354616 21 8 0.000235696 0.000126804 -0.000304646 22 1 -0.000159307 0.000062242 0.000028148 23 1 0.000058061 0.000147015 -0.000078995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373729 RMS 0.000149957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000706219 RMS 0.000111527 Search for a local minimum. Step number 33 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 23 33 ITU= 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00022 0.00057 0.00160 0.00300 Eigenvalues --- 0.00344 0.00822 0.01114 0.01661 0.01923 Eigenvalues --- 0.02010 0.02155 0.02366 0.02429 0.02539 Eigenvalues --- 0.03167 0.04384 0.04435 0.05447 0.05814 Eigenvalues --- 0.06350 0.06474 0.07351 0.07744 0.09386 Eigenvalues --- 0.09664 0.10387 0.11684 0.12170 0.13004 Eigenvalues --- 0.15716 0.15907 0.15939 0.15992 0.16050 Eigenvalues --- 0.18262 0.19595 0.21440 0.21968 0.24247 Eigenvalues --- 0.27770 0.28259 0.31142 0.31345 0.32336 Eigenvalues --- 0.32848 0.33002 0.33180 0.33834 0.34357 Eigenvalues --- 0.34715 0.35093 0.35113 0.35127 0.35150 Eigenvalues --- 0.36701 0.37412 0.38798 0.42048 0.43690 Eigenvalues --- 0.53109 0.55180 0.56362 RFO step: Lambda=-3.38620182D-04 EMin= 9.00671329D-07 Quartic linear search produced a step of 0.02440. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06141753 RMS(Int)= 0.00231797 Iteration 2 RMS(Cart)= 0.00370945 RMS(Int)= 0.00107057 Iteration 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.00107055 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 0.00006 0.00000 -0.00114 -0.00114 2.77187 R2 2.54161 -0.00007 0.00001 0.00156 0.00156 2.54317 R3 2.05616 -0.00001 0.00000 0.00010 0.00010 2.05626 R4 2.53843 0.00001 0.00000 -0.00027 -0.00027 2.53816 R5 2.05534 0.00000 0.00000 0.00023 0.00023 2.05557 R6 2.85696 -0.00006 0.00000 -0.00070 -0.00070 2.85626 R7 2.05596 0.00002 0.00000 -0.00099 -0.00100 2.05496 R8 2.91112 -0.00004 0.00000 0.00042 0.00044 2.91156 R9 2.08344 -0.00027 0.00001 0.00512 0.00513 2.08858 R10 2.07207 -0.00001 0.00000 -0.00082 -0.00082 2.07125 R11 2.85801 -0.00005 -0.00001 -0.00353 -0.00355 2.85446 R12 2.07111 0.00002 0.00000 0.00057 0.00057 2.07168 R13 2.08571 -0.00001 0.00000 0.00141 0.00141 2.08712 R14 2.05645 0.00000 0.00000 0.00036 0.00036 2.05681 R15 5.09771 -0.00026 -0.00002 -0.08582 -0.08584 5.01186 R16 2.50989 0.00007 0.00001 0.00523 0.00554 2.51543 R17 2.62507 -0.00004 -0.00001 0.00066 -0.00019 2.62488 R18 2.03754 0.00000 0.00000 -0.00118 -0.00118 2.03636 R19 2.62773 -0.00009 0.00000 0.00187 0.00291 2.63065 R20 2.03915 0.00000 0.00000 0.00023 0.00024 2.03939 R21 2.07927 0.00016 0.00001 0.00743 0.00744 2.08671 R22 2.07437 0.00000 0.00001 -0.00448 -0.00447 2.06990 R23 2.70156 -0.00006 -0.00002 -0.00460 -0.00534 2.69622 R24 2.70523 -0.00031 -0.00002 -0.00595 -0.00573 2.69950 A1 2.10787 0.00004 0.00000 -0.00002 -0.00003 2.10783 A2 2.06846 0.00004 0.00000 -0.00042 -0.00041 2.06804 A3 2.10650 -0.00007 0.00000 0.00034 0.00034 2.10684 A4 2.10566 -0.00003 0.00000 -0.00044 -0.00048 2.10518 A5 2.06807 0.00006 0.00001 -0.00138 -0.00142 2.06665 A6 2.10932 -0.00004 0.00000 0.00208 0.00203 2.11135 A7 2.10570 -0.00009 0.00000 -0.00236 -0.00237 2.10332 A8 2.10566 0.00004 0.00000 0.00245 0.00242 2.10808 A9 2.06975 0.00005 0.00000 0.00062 0.00060 2.07035 A10 1.95602 0.00013 -0.00001 0.00160 0.00156 1.95758 A11 1.89511 -0.00003 0.00000 -0.00417 -0.00418 1.89093 A12 1.93239 -0.00002 0.00000 0.00504 0.00502 1.93741 A13 1.90901 -0.00018 0.00002 -0.00837 -0.00835 1.90066 A14 1.91754 -0.00005 -0.00001 0.00505 0.00502 1.92256 A15 1.85053 0.00016 -0.00001 0.00044 0.00045 1.85098 A16 1.95619 -0.00010 0.00000 -0.00151 -0.00153 1.95466 A17 1.91585 0.00000 0.00000 -0.00480 -0.00481 1.91103 A18 1.91571 0.00008 0.00001 0.00699 0.00701 1.92271 A19 1.93265 -0.00003 0.00000 -0.00225 -0.00226 1.93039 A20 1.88916 0.00007 -0.00001 0.00089 0.00088 1.89004 A21 1.85113 -0.00001 0.00000 0.00104 0.00105 1.85218 A22 2.10367 0.00001 0.00000 0.00280 0.00277 2.10645 A23 2.10720 -0.00002 0.00000 -0.00027 -0.00027 2.10693 A24 2.06964 0.00001 0.00000 -0.00201 -0.00201 2.06763 A25 2.66340 -0.00071 0.00009 -0.04708 -0.04700 2.61641 A26 1.93622 -0.00013 0.00000 -0.00146 -0.00317 1.93305 A27 2.31431 -0.00011 -0.00002 -0.00042 0.00031 2.31462 A28 2.03261 0.00024 0.00002 0.00167 0.00244 2.03504 A29 1.92856 -0.00006 0.00000 -0.00330 -0.00329 1.92527 A30 2.32619 -0.00014 -0.00002 0.00037 0.00031 2.32650 A31 2.02836 0.00020 0.00002 0.00273 0.00266 2.03102 A32 1.92733 -0.00011 -0.00001 0.00886 0.00872 1.93605 A33 1.91430 0.00006 -0.00001 -0.00536 -0.00430 1.91000 A34 1.91373 0.00004 0.00001 -0.00080 -0.00025 1.91348 A35 1.91378 0.00010 0.00000 -0.00195 -0.00179 1.91199 A36 1.91296 0.00002 -0.00001 -0.00282 -0.00238 1.91058 A37 1.88116 -0.00010 0.00001 0.00187 -0.00026 1.88090 A38 1.83628 0.00012 0.00000 -0.00649 -0.01056 1.82572 A39 1.81280 -0.00015 0.00002 -0.01220 -0.01896 1.79385 A40 2.57702 -0.00004 -0.00001 -0.03855 -0.04175 2.53527 A41 1.83848 0.00017 -0.00001 -0.00580 -0.01212 1.82636 D1 0.23245 0.00007 0.00000 -0.00013 -0.00015 0.23230 D2 -2.92642 -0.00003 0.00000 0.01709 0.01706 -2.90936 D3 -2.93788 0.00005 0.00000 -0.00412 -0.00413 -2.94201 D4 0.18643 -0.00005 -0.00001 0.01311 0.01308 0.19951 D5 0.03253 0.00001 0.00000 -0.01348 -0.01350 0.01903 D6 3.09453 -0.00001 -0.00001 -0.00580 -0.00581 3.08872 D7 -3.07969 0.00003 0.00000 -0.00940 -0.00942 -3.08911 D8 -0.01770 0.00000 0.00000 -0.00171 -0.00173 -0.01942 D9 0.03726 -0.00008 0.00000 0.01371 0.01370 0.05096 D10 3.10868 -0.00014 0.00000 0.02559 0.02560 3.13428 D11 -3.08665 0.00003 0.00001 -0.00389 -0.00391 -3.09056 D12 -0.01522 -0.00003 0.00000 0.00800 0.00798 -0.00724 D13 -0.51572 -0.00002 -0.00001 -0.01346 -0.01347 -0.52919 D14 1.59497 -0.00019 0.00002 -0.02574 -0.02572 1.56925 D15 -2.66341 -0.00003 0.00001 -0.02483 -0.02483 -2.68824 D16 2.69462 0.00004 0.00000 -0.02518 -0.02519 2.66944 D17 -1.47787 -0.00013 0.00002 -0.03746 -0.03744 -1.51531 D18 0.54693 0.00003 0.00001 -0.03655 -0.03655 0.51038 D19 0.71886 0.00009 0.00001 -0.00014 -0.00014 0.71872 D20 2.87413 -0.00001 0.00001 -0.00756 -0.00755 2.86658 D21 -1.38094 0.00002 0.00001 -0.00504 -0.00503 -1.38597 D22 -1.38378 0.00017 0.00000 0.00973 0.00973 -1.37406 D23 0.77149 0.00007 0.00000 0.00232 0.00231 0.77381 D24 2.79960 0.00010 0.00000 0.00484 0.00483 2.80444 D25 2.87491 0.00011 0.00000 0.01114 0.01114 2.88605 D26 -1.25300 0.00001 0.00000 0.00372 0.00373 -1.24927 D27 0.77511 0.00004 0.00000 0.00624 0.00625 0.78136 D28 -1.97845 0.00006 0.00013 -0.01030 -0.01019 -1.98865 D29 0.16097 0.00008 0.00013 -0.01618 -0.01603 0.14494 D30 2.22770 0.00002 0.00013 -0.01431 -0.01417 2.21353 D31 -0.51112 -0.00005 -0.00001 0.01372 0.01372 -0.49740 D32 2.70839 -0.00002 0.00000 0.00613 0.00612 2.71451 D33 -2.65693 0.00005 0.00000 0.02265 0.02264 -2.63429 D34 0.56258 0.00007 0.00000 0.01505 0.01504 0.57762 D35 1.60405 0.00003 0.00000 0.02211 0.02211 1.62616 D36 -1.45963 0.00006 0.00000 0.01452 0.01452 -1.44512 D37 0.95118 -0.00005 -0.00015 0.09607 0.09501 1.04619 D38 -2.64391 -0.00011 -0.00013 -0.12527 -0.12449 -2.76840 D39 -0.00261 0.00008 0.00002 -0.00314 -0.00360 -0.00621 D40 -3.12980 0.00007 0.00001 0.01516 0.01419 -3.11560 D41 3.12810 0.00000 0.00001 -0.02789 -0.02755 3.10055 D42 0.00091 -0.00001 0.00000 -0.00959 -0.00976 -0.00884 D43 -0.04953 -0.00013 -0.00002 -0.09338 -0.09252 -0.14205 D44 3.10101 -0.00007 -0.00001 -0.07302 -0.07280 3.02821 D45 2.94960 -0.00005 -0.00001 -0.03045 -0.03240 2.91720 D46 0.05354 0.00001 -0.00001 0.09821 0.09799 0.15153 D47 -0.20368 -0.00004 0.00000 -0.04531 -0.04687 -0.25055 D48 -3.09974 0.00002 0.00000 0.08335 0.08352 -3.01622 D49 -2.00155 0.00012 -0.00001 0.15442 0.15454 -1.84701 D50 2.16243 0.00015 0.00001 0.14810 0.14762 2.31005 D51 0.08105 0.00014 0.00001 0.15150 0.15165 0.23270 D52 -0.68451 0.00004 -0.00002 0.06450 0.06338 -0.62113 D53 2.00031 -0.00006 0.00001 -0.15938 -0.15920 1.84111 D54 1.43381 -0.00005 -0.00003 0.07317 0.07251 1.50632 D55 -2.16455 -0.00016 -0.00001 -0.15071 -0.15008 -2.31463 D56 -2.76748 0.00001 -0.00002 0.07031 0.06886 -2.69862 D57 -0.08266 -0.00009 0.00000 -0.15357 -0.15373 -0.23638 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.230309 0.001800 NO RMS Displacement 0.063129 0.001200 NO Predicted change in Energy=-1.801044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364284 1.322482 -0.063899 2 6 0 -2.724291 0.711989 1.220323 3 6 0 -2.490934 -0.591042 1.447642 4 6 0 -1.792957 -1.438307 0.408652 5 6 0 -2.074702 -0.949175 -1.024954 6 6 0 -2.045628 0.557778 -1.124478 7 1 0 -2.390677 2.406986 -0.148587 8 1 0 -3.183381 1.339487 1.981049 9 1 0 -2.750539 -1.044881 2.401141 10 1 0 -0.704652 -1.391381 0.595524 11 1 0 -1.347412 -1.395351 -1.713300 12 1 0 -1.826321 1.009799 -2.089998 13 1 0 -2.072602 -2.493279 0.509540 14 1 0 -3.067599 -1.299497 -1.358500 15 6 0 2.811509 1.288189 -0.383156 16 6 0 1.608158 0.729518 -0.275076 17 6 0 3.126108 -0.886543 -0.014130 18 1 0 3.343956 -1.152730 1.035171 19 1 0 3.440809 -1.685687 -0.693917 20 8 0 3.808046 0.321164 -0.348935 21 8 0 1.725289 -0.653588 -0.169343 22 1 0 3.133252 2.308128 -0.515148 23 1 0 0.604673 1.126579 -0.280139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466810 0.000000 3 C 2.441797 1.343138 0.000000 4 C 2.858614 2.479912 1.511466 0.000000 5 C 2.483528 2.867525 2.532832 1.540732 0.000000 6 C 1.345786 2.445905 2.851997 2.529562 1.510516 7 H 1.088125 2.204138 3.397966 3.931165 3.483055 8 H 2.202958 1.087760 2.119186 3.481645 3.937410 9 H 3.439480 2.116982 1.087439 2.245386 3.493428 10 H 3.248734 2.982194 2.134818 1.105228 2.167610 11 H 3.337839 3.865595 3.456315 2.168648 1.096286 12 H 2.119494 3.442857 3.939455 3.498226 2.243567 13 H 3.869619 3.347187 2.161838 1.096060 2.176909 14 H 3.007560 3.288505 2.951082 2.183302 1.104456 15 C 5.185744 5.792084 5.916015 5.409422 5.412279 16 C 4.022002 4.583300 4.638340 4.090786 4.116283 17 C 5.918334 6.189212 5.811649 4.967936 5.298501 18 H 6.318120 6.350990 5.876357 5.182852 5.800638 19 H 6.568494 6.886336 6.400789 5.354359 5.574307 20 O 6.259516 6.729542 6.613392 5.919536 6.056194 21 O 4.543190 4.857440 4.516092 3.650741 3.906324 22 H 5.603394 6.314295 6.624892 6.257532 6.163822 23 H 2.983261 3.674952 3.939319 3.577947 3.470239 6 7 8 9 10 6 C 0.000000 7 H 2.119196 0.000000 8 H 3.398507 2.510634 0.000000 9 H 3.936420 4.306506 2.459479 0.000000 10 H 2.925037 4.221845 3.939723 2.750630 0.000000 11 H 2.156138 4.241992 4.949580 4.361218 2.396628 12 H 1.088416 2.457581 4.303921 5.024562 3.773041 13 H 3.461169 4.954483 4.253148 2.477017 1.758652 14 H 2.132759 3.957288 4.257961 3.781568 3.067600 15 C 4.967378 5.326300 6.444440 6.643185 4.527837 16 C 3.755147 4.338269 5.331136 5.413767 3.256571 17 C 5.483228 6.426533 6.981805 6.355595 3.911683 18 H 6.052895 6.852655 7.050671 6.246629 4.079396 19 H 5.943022 7.145179 7.758029 6.951461 4.351336 20 O 5.909564 6.543314 7.439480 7.241825 4.918258 21 O 4.074249 5.129202 5.717655 5.176247 2.652164 22 H 5.500528 5.536961 6.860694 7.373358 5.445133 23 H 2.839109 3.260195 4.416747 4.812687 2.970058 11 12 13 14 15 11 H 0.000000 12 H 2.481129 0.000000 13 H 2.583092 4.369189 0.000000 14 H 1.759009 2.721894 2.429961 0.000000 15 C 5.125164 4.949775 6.241070 6.497024 0.000000 16 C 3.913944 3.894630 4.954800 5.210894 1.331108 17 C 4.812323 5.694900 5.466481 6.351367 2.228141 18 H 5.442600 6.416773 5.604682 6.845381 2.872845 19 H 4.904131 6.079255 5.700720 6.553639 3.055574 20 O 5.602380 5.937306 6.575719 7.135843 1.389026 21 O 3.517884 4.366887 4.274262 4.980267 2.235193 22 H 5.935291 5.363131 7.155726 7.223348 1.077597 23 H 3.496387 3.032978 4.571080 4.531478 2.215142 16 17 18 19 20 16 C 0.000000 17 C 2.232470 0.000000 18 H 2.876213 1.104241 0.000000 19 H 3.060597 1.095343 1.811952 0.000000 20 O 2.238686 1.426776 2.074486 2.069136 0.000000 21 O 1.392078 1.428515 2.078481 2.069642 2.306571 22 H 2.208066 3.233727 3.798081 4.009626 2.104994 23 H 1.079196 3.237446 3.798547 4.015435 3.303789 21 22 23 21 O 0.000000 22 H 3.297530 0.000000 23 H 2.106431 2.800892 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 -2.329363 1.424955 0.007895 2 6 0 -2.830993 0.610972 1.120249 3 6 0 -2.661795 -0.721463 1.123580 4 6 0 -1.893491 -1.400230 0.012943 5 6 0 -2.019634 -0.647333 -1.325373 6 6 0 -1.933727 0.849620 -1.142585 7 1 0 -2.313345 2.506917 0.122423 8 1 0 -3.341621 1.112449 1.939396 9 1 0 -3.026610 -1.326751 1.950055 10 1 0 -0.827452 -1.440729 0.301819 11 1 0 -1.243509 -0.996775 -2.016289 12 1 0 -1.607894 1.457249 -1.984765 13 1 0 -2.214599 -2.441235 -0.107656 14 1 0 -2.986096 -0.883053 -1.805174 15 6 0 2.849383 1.197398 0.151922 16 6 0 1.624264 0.687534 0.047188 17 6 0 3.058295 -1.020899 0.140642 18 1 0 3.165077 -1.482326 1.138153 19 1 0 3.412054 -1.698588 -0.643813 20 8 0 3.807048 0.192814 0.096391 21 8 0 1.687093 -0.695978 -0.093634 22 1 0 3.214280 2.207554 0.239387 23 1 0 0.638956 1.127270 0.025643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1291136 0.4734370 0.4482193 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 572.0457331409 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.017612 0.001713 0.002302 Ang= 2.04 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=164757679. 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) = -500.532420508 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0094 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 0.000504690 -0.000203667 -0.000720957 2 6 -0.001017254 -0.000125488 0.000060658 3 6 -0.000734644 -0.000371176 -0.000360360 4 6 0.002525357 0.000819475 0.000156275 5 6 -0.000403251 -0.001123826 -0.000006101 6 6 0.000311456 0.001407635 0.000422442 7 1 -0.000198480 -0.000031377 -0.000251734 8 1 0.000220444 -0.000150809 0.000168157 9 1 0.000445182 0.000176922 0.000597728 10 1 -0.001661546 -0.000620963 -0.000239582 11 1 -0.000283998 0.000054238 -0.000073630 12 1 -0.000114644 0.000093383 0.000126842 13 1 -0.000367650 -0.000000607 -0.000101603 14 1 0.000377881 -0.000029751 0.000301840 15 6 -0.002358289 -0.001148313 0.000757040 16 6 0.001712858 0.001220647 0.000098953 17 6 0.000879415 -0.001505175 0.000622225 18 1 -0.000295967 -0.000230269 -0.000796409 19 1 0.000214231 -0.000331268 0.000881792 20 8 0.000073027 0.000275096 -0.001084011 21 8 0.000015591 0.001177044 -0.000232713 22 1 -0.000097031 0.000586578 0.000113248 23 1 0.000252622 0.000061670 -0.000440101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525357 RMS 0.000744829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002333128 RMS 0.000426604 Search for a local minimum. Step number 34 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 33 34 DE= -1.15D-04 DEPred=-1.80D-04 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.0000D-01 1.4548D+00 Trust test= 6.39D-01 RLast= 4.85D-01 DXMaxT set to 2.00D-01 ITU= 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00063 0.00073 0.00174 0.00324 Eigenvalues --- 0.00387 0.00750 0.01234 0.01660 0.01939 Eigenvalues --- 0.02024 0.02157 0.02366 0.02442 0.02468 Eigenvalues --- 0.03214 0.04344 0.04562 0.05123 0.05794 Eigenvalues --- 0.06390 0.07103 0.07350 0.08163 0.09362 Eigenvalues --- 0.09698 0.10359 0.11707 0.12152 0.12861 Eigenvalues --- 0.15700 0.15910 0.15955 0.15994 0.16085 Eigenvalues --- 0.18268 0.19798 0.21208 0.21962 0.24131 Eigenvalues --- 0.27703 0.29198 0.31125 0.31265 0.32329 Eigenvalues --- 0.32848 0.32983 0.33166 0.33845 0.34538 Eigenvalues --- 0.34756 0.35092 0.35117 0.35127 0.35151 Eigenvalues --- 0.36700 0.37425 0.39507 0.42042 0.44201 Eigenvalues --- 0.53446 0.55190 0.60620 Eigenvalue 1 is 3.41D-05 Eigenvector: D37 D29 D30 D28 D38 1 0.49954 -0.39082 -0.38976 -0.38690 0.27642 D53 D49 D57 D55 D51 1 -0.16557 0.16039 -0.15821 -0.15426 0.15256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-4.69191616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63370 0.36630 Iteration 1 RMS(Cart)= 0.07315575 RMS(Int)= 0.04134364 Iteration 2 RMS(Cart)= 0.08623913 RMS(Int)= 0.00448292 Iteration 3 RMS(Cart)= 0.01788327 RMS(Int)= 0.00165792 Iteration 4 RMS(Cart)= 0.00020506 RMS(Int)= 0.00165400 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00165400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77187 0.00051 0.00042 0.00375 0.00417 2.77604 R2 2.54317 -0.00073 -0.00057 0.00185 0.00127 2.54444 R3 2.05626 -0.00001 -0.00004 0.00001 -0.00003 2.05623 R4 2.53816 0.00004 0.00010 -0.00198 -0.00187 2.53630 R5 2.05557 -0.00006 -0.00009 -0.00088 -0.00097 2.05460 R6 2.85626 0.00024 0.00026 0.00407 0.00433 2.86058 R7 2.05496 0.00034 0.00036 0.00098 0.00135 2.05631 R8 2.91156 -0.00010 -0.00016 -0.00292 -0.00308 2.90848 R9 2.08858 -0.00132 -0.00188 -0.00679 -0.00867 2.07990 R10 2.07125 0.00009 0.00030 -0.00171 -0.00141 2.06985 R11 2.85446 0.00103 0.00130 0.00700 0.00828 2.86274 R12 2.07168 -0.00016 -0.00021 0.00021 0.00000 2.07168 R13 2.08712 -0.00042 -0.00052 -0.00585 -0.00636 2.08076 R14 2.05681 -0.00010 -0.00013 0.00154 0.00141 2.05822 R15 5.01186 0.00041 0.03144 -0.21334 -0.18190 4.82997 R16 2.51543 -0.00233 -0.00203 -0.00137 -0.00233 2.51310 R17 2.62488 0.00065 0.00007 -0.00852 -0.00911 2.61577 R18 2.03636 0.00051 0.00043 0.00037 0.00081 2.03717 R19 2.63065 0.00020 -0.00107 0.00899 0.00935 2.63999 R20 2.03939 -0.00021 -0.00009 0.00471 0.00462 2.04401 R21 2.08671 -0.00076 -0.00273 0.01605 0.01333 2.10004 R22 2.06990 -0.00024 0.00164 -0.00336 -0.00172 2.06817 R23 2.69622 0.00066 0.00196 -0.01770 -0.01745 2.67876 R24 2.69950 0.00067 0.00210 -0.00635 -0.00431 2.69519 A1 2.10783 0.00002 0.00001 -0.00046 -0.00047 2.10736 A2 2.06804 0.00018 0.00015 0.00266 0.00282 2.07087 A3 2.10684 -0.00020 -0.00012 -0.00221 -0.00232 2.10452 A4 2.10518 0.00001 0.00018 -0.00630 -0.00613 2.09905 A5 2.06665 0.00021 0.00052 0.00426 0.00478 2.07144 A6 2.11135 -0.00022 -0.00074 0.00204 0.00130 2.11265 A7 2.10332 0.00010 0.00087 0.00193 0.00263 2.10595 A8 2.10808 -0.00022 -0.00089 -0.00268 -0.00371 2.10437 A9 2.07035 0.00012 -0.00022 -0.00065 -0.00101 2.06934 A10 1.95758 -0.00024 -0.00057 -0.00325 -0.00395 1.95362 A11 1.89093 0.00031 0.00153 -0.01344 -0.01211 1.87882 A12 1.93741 -0.00013 -0.00184 0.00686 0.00509 1.94249 A13 1.90066 0.00044 0.00306 -0.01729 -0.01433 1.88632 A14 1.92256 -0.00004 -0.00184 0.00974 0.00792 1.93049 A15 1.85098 -0.00032 -0.00017 0.01752 0.01743 1.86841 A16 1.95466 0.00006 0.00056 -0.01126 -0.01070 1.94396 A17 1.91103 0.00005 0.00176 -0.00474 -0.00306 1.90797 A18 1.92271 -0.00013 -0.00257 0.01152 0.00898 1.93170 A19 1.93039 0.00004 0.00083 -0.00379 -0.00300 1.92739 A20 1.89004 0.00001 -0.00032 0.00685 0.00652 1.89656 A21 1.85218 -0.00004 -0.00038 0.00245 0.00207 1.85425 A22 2.10645 -0.00009 -0.00102 0.00479 0.00370 2.11015 A23 2.10693 -0.00013 0.00010 -0.00272 -0.00262 2.10431 A24 2.06763 0.00020 0.00074 -0.00271 -0.00197 2.06566 A25 2.61641 0.00152 0.01721 -0.04445 -0.02723 2.58917 A26 1.93305 0.00032 0.00116 -0.00800 -0.01041 1.92264 A27 2.31462 -0.00044 -0.00011 -0.00458 -0.00342 2.31120 A28 2.03504 0.00011 -0.00089 0.01083 0.01111 2.04615 A29 1.92527 0.00016 0.00120 -0.00778 -0.00790 1.91738 A30 2.32650 -0.00028 -0.00011 -0.01120 -0.01063 2.31586 A31 2.03102 0.00012 -0.00097 0.01871 0.01842 2.04944 A32 1.93605 -0.00058 -0.00319 -0.01239 -0.01594 1.92011 A33 1.91000 0.00063 0.00158 0.00223 0.00497 1.91497 A34 1.91348 0.00011 0.00009 0.01787 0.01929 1.93277 A35 1.91199 0.00047 0.00066 0.00661 0.00933 1.92131 A36 1.91058 0.00057 0.00087 -0.00121 0.00098 1.91156 A37 1.88090 -0.00120 0.00010 -0.01310 -0.01851 1.86239 A38 1.82572 0.00019 0.00387 -0.02175 -0.02668 1.79904 A39 1.79385 0.00026 0.00694 -0.06323 -0.06198 1.73187 A40 2.53527 -0.00086 0.01529 -0.05123 -0.04301 2.49225 A41 1.82636 0.00048 0.00444 -0.03088 -0.03535 1.79100 D1 0.23230 0.00012 0.00005 -0.01268 -0.01258 0.21972 D2 -2.90936 -0.00004 -0.00625 0.00367 -0.00255 -2.91191 D3 -2.94201 -0.00009 0.00151 -0.01305 -0.01150 -2.95351 D4 0.19951 -0.00025 -0.00479 0.00331 -0.00146 0.19805 D5 0.01903 -0.00004 0.00495 0.00248 0.00746 0.02649 D6 3.08872 -0.00025 0.00213 -0.00826 -0.00614 3.08257 D7 -3.08911 0.00017 0.00345 0.00276 0.00625 -3.08286 D8 -0.01942 -0.00004 0.00063 -0.00799 -0.00734 -0.02677 D9 0.05096 -0.00004 -0.00502 0.02930 0.02426 0.07523 D10 3.13428 -0.00016 -0.00938 0.00064 -0.00876 3.12552 D11 -3.09056 0.00012 0.00143 0.01252 0.01399 -3.07657 D12 -0.00724 0.00000 -0.00292 -0.01613 -0.01903 -0.02628 D13 -0.52919 -0.00009 0.00493 -0.03688 -0.03203 -0.56122 D14 1.56925 0.00051 0.00942 -0.06936 -0.05996 1.50929 D15 -2.68824 0.00024 0.00910 -0.05232 -0.04328 -2.73153 D16 2.66944 0.00003 0.00923 -0.00876 0.00043 2.66987 D17 -1.51531 0.00064 0.01371 -0.04125 -0.02750 -1.54281 D18 0.51038 0.00036 0.01339 -0.02420 -0.01082 0.49956 D19 0.71872 0.00016 0.00005 0.02129 0.02128 0.74000 D20 2.86658 0.00029 0.00276 0.00535 0.00813 2.87471 D21 -1.38597 0.00019 0.00184 0.01219 0.01403 -1.37194 D22 -1.37406 -0.00037 -0.00356 0.05166 0.04800 -1.32605 D23 0.77381 -0.00024 -0.00085 0.03573 0.03485 0.80866 D24 2.80444 -0.00034 -0.00177 0.04256 0.04076 2.84519 D25 2.88605 -0.00021 -0.00408 0.03507 0.03093 2.91698 D26 -1.24927 -0.00008 -0.00137 0.01913 0.01778 -1.23149 D27 0.78136 -0.00018 -0.00229 0.02597 0.02369 0.80505 D28 -1.98865 -0.00025 0.00373 -0.40718 -0.40354 -2.39219 D29 0.14494 -0.00008 0.00587 -0.42991 -0.42392 -0.27898 D30 2.21353 -0.00008 0.00519 -0.41777 -0.41259 1.80093 D31 -0.49740 -0.00019 -0.00502 -0.00828 -0.01332 -0.51072 D32 2.71451 0.00003 -0.00224 0.00224 0.00002 2.71452 D33 -2.63429 -0.00033 -0.00829 0.00844 0.00009 -2.63420 D34 0.57762 -0.00010 -0.00551 0.01896 0.01343 0.59105 D35 1.62616 -0.00031 -0.00810 0.00362 -0.00452 1.62164 D36 -1.44512 -0.00009 -0.00532 0.01414 0.00882 -1.43630 D37 1.04619 0.00001 -0.03480 0.50194 0.46596 1.51215 D38 -2.76840 0.00016 0.04560 0.14011 0.18689 -2.58151 D39 -0.00621 0.00016 0.00132 0.02565 0.02689 0.02068 D40 -3.11560 0.00020 -0.00520 0.03605 0.03069 -3.08491 D41 3.10055 0.00004 0.01009 -0.03937 -0.02885 3.07170 D42 -0.00884 0.00008 0.00357 -0.02897 -0.02504 -0.03389 D43 -0.14205 -0.00030 0.03389 -0.19787 -0.16287 -0.30493 D44 3.02821 -0.00018 0.02667 -0.14409 -0.11638 2.91183 D45 2.91720 -0.00040 0.01187 -0.04821 -0.03416 2.88304 D46 0.15153 0.00007 -0.03589 0.15692 0.11902 0.27054 D47 -0.25055 -0.00045 0.01717 -0.05718 -0.03781 -0.28836 D48 -3.01622 0.00002 -0.03059 0.14795 0.11536 -2.90086 D49 -1.84701 0.00032 -0.05661 0.27771 0.22212 -1.62489 D50 2.31005 0.00034 -0.05407 0.28741 0.23275 2.54280 D51 0.23270 0.00010 -0.05555 0.29279 0.23720 0.46991 D52 -0.62113 -0.00004 -0.02322 0.09923 0.07508 -0.54605 D53 1.84111 0.00006 0.05832 -0.27241 -0.21394 1.62717 D54 1.50632 -0.00033 -0.02656 0.09452 0.06828 1.57460 D55 -2.31463 -0.00023 0.05497 -0.27713 -0.22074 -2.53537 D56 -2.69862 -0.00015 -0.02522 0.09414 0.06928 -2.62934 D57 -0.23638 -0.00005 0.05631 -0.27751 -0.21974 -0.45612 Item Value Threshold Converged? Maximum Force 0.002333 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.371223 0.001800 NO RMS Displacement 0.113625 0.001200 NO Predicted change in Energy=-1.350544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480104 1.336110 -0.033092 2 6 0 -2.830434 0.680271 1.233857 3 6 0 -2.512743 -0.607420 1.439501 4 6 0 -1.706132 -1.376623 0.415216 5 6 0 -1.992786 -0.898364 -1.019333 6 6 0 -2.070918 0.612751 -1.092465 7 1 0 -2.586400 2.416406 -0.108214 8 1 0 -3.357371 1.255636 1.991090 9 1 0 -2.756566 -1.093950 2.381791 10 1 0 -0.640873 -1.199411 0.627871 11 1 0 -1.211088 -1.274052 -1.689893 12 1 0 -1.864466 1.095803 -2.046568 13 1 0 -1.876159 -2.455071 0.503283 14 1 0 -2.941885 -1.318488 -1.386897 15 6 0 2.851323 1.208603 -0.438941 16 6 0 1.630701 0.698258 -0.304026 17 6 0 3.085943 -0.931052 -0.014415 18 1 0 3.278334 -1.032684 1.075370 19 1 0 3.402664 -1.839019 -0.536968 20 8 0 3.787045 0.191906 -0.521210 21 8 0 1.701302 -0.696380 -0.263106 22 1 0 3.207674 2.218355 -0.563639 23 1 0 0.648761 1.149053 -0.253726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469018 0.000000 3 C 2.438627 1.342150 0.000000 4 C 2.856384 2.482951 1.513755 0.000000 5 C 2.490586 2.875866 2.529993 1.539101 0.000000 6 C 1.346460 2.448101 2.845150 2.522653 1.514899 7 H 1.088109 2.207911 3.397700 3.928857 3.488583 8 H 2.207574 1.087248 2.118637 3.484072 3.945181 9 H 3.437045 2.114491 1.088151 2.247384 3.491312 10 H 3.201329 2.948662 2.124405 1.100638 2.152111 11 H 3.341906 3.871690 3.454246 2.164965 1.096287 12 H 2.119162 3.444844 3.933689 3.492612 2.246860 13 H 3.876273 3.357789 2.166923 1.095315 2.180664 14 H 3.015447 3.297850 2.945897 2.185881 1.101088 15 C 5.348373 5.946407 5.966548 5.308802 5.314279 16 C 4.168810 4.718807 4.681112 3.994608 4.023745 17 C 6.010095 6.257640 5.793435 4.831883 5.177298 18 H 6.324515 6.346368 5.818077 5.039742 5.673671 19 H 6.703901 6.952277 6.357303 5.217304 5.498035 20 O 6.389415 6.863658 6.646100 5.788970 5.902819 21 O 4.654899 4.967163 4.545873 3.540263 3.776105 22 H 5.780195 6.485017 6.687357 6.166645 6.079998 23 H 3.142207 3.812802 3.993410 3.517392 3.428679 6 7 8 9 10 6 C 0.000000 7 H 2.118406 0.000000 8 H 3.402437 2.519694 0.000000 9 H 3.931081 4.307166 2.456455 0.000000 10 H 2.878978 4.171453 3.907043 2.750185 0.000000 11 H 2.157835 4.244134 4.955350 4.358848 2.388043 12 H 1.089162 2.454057 4.307783 5.020083 3.730658 13 H 3.463506 4.960811 4.263438 2.481241 1.765825 14 H 2.138915 3.963689 4.267264 3.779917 3.060740 15 C 5.001059 5.580054 6.667469 6.686307 4.374020 16 C 3.785621 4.557885 5.518975 5.447360 3.103164 17 C 5.489875 6.587089 7.093655 6.316901 3.791266 18 H 6.001789 6.905954 7.078668 6.174990 3.948194 19 H 6.023276 7.359440 7.852773 6.856413 4.256305 20 O 5.900778 6.763119 7.647605 7.273217 4.781486 21 O 4.078150 5.300738 5.872133 5.198666 2.555907 22 H 5.542666 5.815318 7.110083 7.430954 5.283193 23 H 2.896162 3.477588 4.593435 4.855231 2.820576 11 12 13 14 15 11 H 0.000000 12 H 2.484016 0.000000 13 H 2.578206 4.371565 0.000000 14 H 1.757680 2.724849 2.449566 0.000000 15 C 4.922565 4.983558 6.054699 6.391093 0.000000 16 C 3.726446 3.925645 4.784694 5.113552 1.329877 17 C 4.624862 5.722267 5.216617 6.194233 2.193945 18 H 5.278244 6.381642 5.377664 6.695937 2.738403 19 H 4.789064 6.215684 5.415497 6.422354 3.098643 20 O 5.338182 5.923118 6.334663 6.950482 1.384203 21 O 3.294153 4.371197 4.059381 4.817584 2.232135 22 H 5.743763 5.402388 6.987459 7.141714 1.078023 23 H 3.375360 3.087625 4.465198 4.501730 2.211138 16 17 18 19 20 16 C 0.000000 17 C 2.203691 0.000000 18 H 2.759274 1.111294 0.000000 19 H 3.103529 1.094431 1.807006 0.000000 20 O 2.225620 1.417540 2.075446 2.067039 0.000000 21 O 1.397024 1.426235 2.095626 2.067669 2.281665 22 H 2.205660 3.199255 3.641511 4.062144 2.108073 23 H 1.081644 3.213093 3.666215 4.073424 3.291886 21 22 23 21 O 0.000000 22 H 3.294717 0.000000 23 H 2.124513 2.790607 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 -2.473070 1.392155 0.073709 2 6 0 -2.972036 0.466366 1.099361 3 6 0 -2.686555 -0.842977 1.025291 4 6 0 -1.769435 -1.373165 -0.056026 5 6 0 -1.884342 -0.559392 -1.357334 6 6 0 -1.946338 0.927694 -1.075109 7 1 0 -2.564818 2.462325 0.247779 8 1 0 -3.581114 0.862586 1.908151 9 1 0 -3.041034 -1.530862 1.790295 10 1 0 -0.735487 -1.286083 0.311088 11 1 0 -1.031438 -0.790552 -2.006153 12 1 0 -1.627610 1.616215 -1.856535 13 1 0 -1.953619 -2.435643 -0.248199 14 1 0 -2.785967 -0.849371 -1.918921 15 6 0 2.868616 1.191580 0.250475 16 6 0 1.638220 0.703682 0.121425 17 6 0 3.042050 -0.994173 0.174346 18 1 0 3.105367 -1.357465 1.222671 19 1 0 3.413391 -1.762150 -0.511289 20 8 0 3.802784 0.193563 0.032966 21 8 0 1.697044 -0.662430 -0.164846 22 1 0 3.241804 2.189997 0.411808 23 1 0 0.659242 1.161318 0.167521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1891733 0.4708644 0.4458142 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 573.1209634227 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= 1.44D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.030932 0.006055 -0.007657 Ang= -3.72 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=164757679. 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) = -500.531669402 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0094 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 0.000967521 -0.001039505 0.000090849 2 6 -0.001317446 0.000479815 -0.002926101 3 6 0.000889333 -0.002271357 0.001733742 4 6 -0.001505746 0.003926671 0.000292681 5 6 0.002067683 0.001746332 0.000480209 6 6 -0.001061420 0.000107335 -0.000496928 7 1 -0.000048893 -0.000046586 0.000005092 8 1 0.000148680 0.000202380 0.000206683 9 1 -0.000045948 -0.000002509 0.000034488 10 1 0.000969444 -0.002889708 0.000550417 11 1 -0.000287191 -0.000037854 -0.000144499 12 1 0.000002446 -0.000095761 0.000555049 13 1 0.000206445 -0.000158382 -0.000002512 14 1 -0.001441275 -0.000432202 -0.000078576 15 6 -0.002712429 0.003147220 -0.002816371 16 6 -0.003708756 0.001378450 0.001482487 17 6 0.001877336 -0.008334717 -0.001309770 18 1 -0.003332558 0.002307344 -0.002654681 19 1 -0.000374600 0.001767729 -0.000503468 20 8 0.007005567 -0.001275000 0.002285857 21 8 0.000530579 0.002839104 0.003653215 22 1 0.000061741 0.000468624 0.000085295 23 1 0.001109489 -0.001787424 -0.000523157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008334717 RMS 0.002042963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005731375 RMS 0.001054142 Search for a local minimum. Step number 35 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 33 35 34 DE= 7.51D-04 DEPred=-1.35D-04 R=-5.56D+00 Trust test=-5.56D+00 RLast= 1.10D+00 DXMaxT set to 1.00D-01 ITU= -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77085. Iteration 1 RMS(Cart)= 0.05723586 RMS(Int)= 0.02185119 Iteration 2 RMS(Cart)= 0.04832404 RMS(Int)= 0.00069355 Iteration 3 RMS(Cart)= 0.00271146 RMS(Int)= 0.00035615 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00035615 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77604 -0.00070 -0.00322 0.00000 -0.00322 2.77282 R2 2.54444 -0.00141 -0.00098 0.00000 -0.00098 2.54346 R3 2.05623 -0.00004 0.00002 0.00000 0.00002 2.05625 R4 2.53630 0.00117 0.00144 0.00000 0.00144 2.53773 R5 2.05460 0.00018 0.00075 0.00000 0.00075 2.05535 R6 2.86058 -0.00080 -0.00333 0.00000 -0.00333 2.85725 R7 2.05631 0.00004 -0.00104 0.00000 -0.00104 2.05527 R8 2.90848 0.00049 0.00238 0.00000 0.00238 2.91085 R9 2.07990 0.00105 0.00669 0.00000 0.00669 2.08659 R10 2.06985 0.00012 0.00109 0.00000 0.00109 2.07093 R11 2.86274 -0.00102 -0.00639 0.00000 -0.00638 2.85636 R12 2.07168 -0.00010 0.00000 0.00000 0.00000 2.07168 R13 2.08076 0.00143 0.00491 0.00000 0.00491 2.08566 R14 2.05822 -0.00053 -0.00109 0.00000 -0.00109 2.05713 R15 4.82997 0.00062 0.14022 0.00000 0.14022 4.97018 R16 2.51310 0.00211 0.00179 0.00000 0.00159 2.51469 R17 2.61577 0.00573 0.00703 0.00000 0.00721 2.62298 R18 2.03717 0.00045 -0.00062 0.00000 -0.00062 2.03655 R19 2.63999 -0.00029 -0.00720 0.00000 -0.00753 2.63246 R20 2.04401 -0.00178 -0.00356 0.00000 -0.00356 2.04045 R21 2.10004 -0.00339 -0.01028 0.00000 -0.01028 2.08977 R22 2.06817 -0.00133 0.00133 0.00000 0.00133 2.06950 R23 2.67876 0.00253 0.01345 0.00000 0.01380 2.69256 R24 2.69519 0.00015 0.00332 0.00000 0.00331 2.69850 A1 2.10736 0.00025 0.00036 0.00000 0.00037 2.10773 A2 2.07087 -0.00015 -0.00218 0.00000 -0.00218 2.06869 A3 2.10452 -0.00011 0.00179 0.00000 0.00179 2.10630 A4 2.09905 0.00080 0.00473 0.00000 0.00473 2.10378 A5 2.07144 -0.00044 -0.00369 0.00000 -0.00369 2.06775 A6 2.11265 -0.00036 -0.00100 0.00000 -0.00100 2.11165 A7 2.10595 -0.00122 -0.00203 0.00000 -0.00200 2.10395 A8 2.10437 0.00063 0.00286 0.00000 0.00288 2.10726 A9 2.06934 0.00062 0.00078 0.00000 0.00080 2.07014 A10 1.95362 -0.00016 0.00305 0.00000 0.00307 1.95670 A11 1.87882 0.00087 0.00933 0.00000 0.00937 1.88819 A12 1.94249 -0.00026 -0.00392 0.00000 -0.00393 1.93856 A13 1.88632 0.00027 0.01105 0.00000 0.01107 1.89739 A14 1.93049 0.00008 -0.00611 0.00000 -0.00611 1.92438 A15 1.86841 -0.00078 -0.01343 0.00000 -0.01345 1.85496 A16 1.94396 0.00083 0.00825 0.00000 0.00825 1.95221 A17 1.90797 -0.00008 0.00236 0.00000 0.00238 1.91035 A18 1.93170 -0.00043 -0.00692 0.00000 -0.00693 1.92477 A19 1.92739 -0.00020 0.00231 0.00000 0.00232 1.92971 A20 1.89656 -0.00032 -0.00502 0.00000 -0.00502 1.89153 A21 1.85425 0.00016 -0.00160 0.00000 -0.00160 1.85265 A22 2.11015 -0.00059 -0.00285 0.00000 -0.00284 2.10731 A23 2.10431 0.00013 0.00202 0.00000 0.00202 2.10633 A24 2.06566 0.00046 0.00152 0.00000 0.00152 2.06718 A25 2.58917 0.00001 0.02099 0.00000 0.02099 2.61017 A26 1.92264 0.00022 0.00803 0.00000 0.00878 1.93142 A27 2.31120 -0.00010 0.00264 0.00000 0.00236 2.31357 A28 2.04615 -0.00001 -0.00856 0.00000 -0.00883 2.03732 A29 1.91738 -0.00025 0.00609 0.00000 0.00630 1.92368 A30 2.31586 0.00129 0.00820 0.00000 0.00809 2.32395 A31 2.04944 -0.00104 -0.01420 0.00000 -0.01431 2.03513 A32 1.92011 0.00198 0.01229 0.00000 0.01236 1.93247 A33 1.91497 0.00023 -0.00383 0.00000 -0.00411 1.91086 A34 1.93277 -0.00396 -0.01487 0.00000 -0.01518 1.91759 A35 1.92131 -0.00042 -0.00719 0.00000 -0.00756 1.91375 A36 1.91156 0.00106 -0.00075 0.00000 -0.00098 1.91058 A37 1.86239 0.00105 0.01427 0.00000 0.01538 1.87777 A38 1.79904 -0.00154 0.02057 0.00000 0.02240 1.82144 A39 1.73187 -0.00067 0.04778 0.00000 0.04926 1.78113 A40 2.49225 -0.00074 0.03316 0.00000 0.03468 2.52693 A41 1.79100 0.00168 0.02725 0.00000 0.02927 1.82027 D1 0.21972 0.00046 0.00970 0.00000 0.00969 0.22941 D2 -2.91191 0.00022 0.00196 0.00000 0.00196 -2.90995 D3 -2.95351 0.00009 0.00886 0.00000 0.00886 -2.94465 D4 0.19805 -0.00015 0.00113 0.00000 0.00113 0.19917 D5 0.02649 -0.00040 -0.00575 0.00000 -0.00575 0.02073 D6 3.08257 -0.00033 0.00473 0.00000 0.00474 3.08731 D7 -3.08286 -0.00002 -0.00482 0.00000 -0.00483 -3.08768 D8 -0.02677 0.00005 0.00566 0.00000 0.00566 -0.02111 D9 0.07523 -0.00018 -0.01870 0.00000 -0.01870 0.05653 D10 3.12552 0.00022 0.00675 0.00000 0.00675 3.13228 D11 -3.07657 0.00007 -0.01078 0.00000 -0.01078 -3.08736 D12 -0.02628 0.00047 0.01467 0.00000 0.01467 -0.01161 D13 -0.56122 0.00029 0.02469 0.00000 0.02470 -0.53651 D14 1.50929 0.00108 0.04622 0.00000 0.04623 1.55551 D15 -2.73153 0.00051 0.03337 0.00000 0.03338 -2.69815 D16 2.66987 -0.00010 -0.00033 0.00000 -0.00033 2.66954 D17 -1.54281 0.00068 0.02120 0.00000 0.02119 -1.52162 D18 0.49956 0.00012 0.00834 0.00000 0.00835 0.50791 D19 0.74000 0.00040 -0.01640 0.00000 -0.01639 0.72361 D20 2.87471 0.00065 -0.00626 0.00000 -0.00626 2.86845 D21 -1.37194 0.00054 -0.01082 0.00000 -0.01082 -1.38276 D22 -1.32605 -0.00074 -0.03700 0.00000 -0.03699 -1.36304 D23 0.80866 -0.00050 -0.02686 0.00000 -0.02686 0.78180 D24 2.84519 -0.00060 -0.03142 0.00000 -0.03141 2.81378 D25 2.91698 0.00000 -0.02384 0.00000 -0.02383 2.89315 D26 -1.23149 0.00024 -0.01370 0.00000 -0.01371 -1.24520 D27 0.80505 0.00014 -0.01826 0.00000 -0.01826 0.78679 D28 -2.39219 -0.00021 0.31107 0.00000 0.31109 -2.08110 D29 -0.27898 0.00025 0.32678 0.00000 0.32676 0.04778 D30 1.80093 0.00006 0.31805 0.00000 0.31805 2.11898 D31 -0.51072 0.00006 0.01027 0.00000 0.01027 -0.50045 D32 2.71452 0.00001 -0.00001 0.00000 -0.00002 2.71451 D33 -2.63420 -0.00026 -0.00007 0.00000 -0.00006 -2.63426 D34 0.59105 -0.00031 -0.01035 0.00000 -0.01035 0.58070 D35 1.62164 -0.00016 0.00348 0.00000 0.00349 1.62513 D36 -1.43630 -0.00021 -0.00680 0.00000 -0.00680 -1.44309 D37 1.51215 -0.00078 -0.35919 0.00000 -0.35897 1.15318 D38 -2.58151 0.00058 -0.14407 0.00000 -0.14429 -2.72579 D39 0.02068 -0.00096 -0.02073 0.00000 -0.02069 0.00000 D40 -3.08491 -0.00076 -0.02366 0.00000 -0.02358 -3.10849 D41 3.07170 0.00047 0.02224 0.00000 0.02215 3.09385 D42 -0.03389 0.00066 0.01931 0.00000 0.01925 -0.01464 D43 -0.30493 0.00230 0.12555 0.00000 0.12533 -0.17960 D44 2.91183 0.00112 0.08971 0.00000 0.08953 3.00136 D45 2.88304 -0.00054 0.02633 0.00000 0.02605 2.90909 D46 0.27054 -0.00032 -0.09174 0.00000 -0.09140 0.17915 D47 -0.28836 -0.00065 0.02915 0.00000 0.02885 -0.25951 D48 -2.90086 -0.00043 -0.08893 0.00000 -0.08859 -2.98945 D49 -1.62489 0.00145 -0.17122 0.00000 -0.17145 -1.79634 D50 2.54280 -0.00090 -0.17941 0.00000 -0.17932 2.36348 D51 0.46991 -0.00255 -0.18285 0.00000 -0.18294 0.28697 D52 -0.54605 -0.00088 -0.05788 0.00000 -0.05769 -0.60373 D53 1.62717 -0.00018 0.16491 0.00000 0.16491 1.79208 D54 1.57460 -0.00028 -0.05264 0.00000 -0.05270 1.52190 D55 -2.53537 0.00043 0.17016 0.00000 0.16990 -2.36547 D56 -2.62934 0.00041 -0.05341 0.00000 -0.05340 -2.68274 D57 -0.45612 0.00111 0.16939 0.00000 0.16920 -0.28693 Item Value Threshold Converged? Maximum Force 0.005731 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.302776 0.001800 NO RMS Displacement 0.088502 0.001200 NO Predicted change in Energy=-3.154461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384498 1.327204 -0.055076 2 6 0 -2.750093 0.706302 1.223140 3 6 0 -2.501628 -0.594538 1.445600 4 6 0 -1.775373 -1.425850 0.412359 5 6 0 -2.050521 -0.937478 -1.022385 6 6 0 -2.041753 0.571204 -1.114581 7 1 0 -2.426178 2.411447 -0.136856 8 1 0 -3.227121 1.322982 1.981504 9 1 0 -2.763404 -1.056025 2.395011 10 1 0 -0.691591 -1.351582 0.610112 11 1 0 -1.308099 -1.369230 -1.703740 12 1 0 -1.819551 1.030567 -2.076160 13 1 0 -2.033166 -2.486675 0.508096 14 1 0 -3.033241 -1.301532 -1.368570 15 6 0 2.815727 1.270940 -0.398438 16 6 0 1.609160 0.722068 -0.281199 17 6 0 3.115439 -0.897655 -0.017395 18 1 0 3.329611 -1.127211 1.042961 19 1 0 3.430162 -1.723660 -0.663913 20 8 0 3.801067 0.293349 -0.393682 21 8 0 1.717417 -0.663796 -0.190570 22 1 0 3.143690 2.289105 -0.529609 23 1 0 0.609765 1.130705 -0.271127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467315 0.000000 3 C 2.441074 1.342911 0.000000 4 C 2.858117 2.480629 1.511990 0.000000 5 C 2.485158 2.869459 2.532204 1.540358 0.000000 6 C 1.345942 2.446412 2.850433 2.527989 1.511522 7 H 1.088122 2.205001 3.397912 3.930653 3.484333 8 H 2.204017 1.087643 2.119061 3.482222 3.939215 9 H 3.438936 2.116426 1.087602 2.245860 3.492972 10 H 3.237947 2.974579 2.132461 1.104176 2.164075 11 H 3.338784 3.867015 3.455865 2.167815 1.096287 12 H 2.119419 3.443317 3.938145 3.496950 2.244323 13 H 3.871211 3.349683 2.162996 1.095889 2.177771 14 H 3.009382 3.290673 2.949916 2.183894 1.103684 15 C 5.211853 5.824662 5.929145 5.385932 5.380222 16 C 4.045568 4.611547 4.649071 4.068124 4.086161 17 C 5.933020 6.206132 5.812373 4.937988 5.262959 18 H 6.315131 6.352719 5.869345 5.152447 5.766062 19 H 6.594598 6.903711 6.396178 5.323969 5.548375 20 O 6.280504 6.760351 6.625351 5.890843 6.012594 21 O 4.561595 4.882048 4.525726 3.625442 3.868356 22 H 5.631279 6.349336 6.639764 6.235814 6.134614 23 H 3.008472 3.701567 3.950239 3.562585 3.452375 6 7 8 9 10 6 C 0.000000 7 H 2.119014 0.000000 8 H 3.399413 2.512710 0.000000 9 H 3.935212 4.306673 2.458800 0.000000 10 H 2.914551 4.210361 3.932292 2.750569 0.000000 11 H 2.156535 4.242493 4.950927 4.360708 2.394641 12 H 1.088587 2.456772 4.304810 5.023554 3.763374 13 H 3.461760 4.956009 4.255579 2.477994 1.760303 14 H 2.134174 3.958770 4.260124 3.781220 3.066107 15 C 4.959597 5.370918 6.494832 6.659192 4.494004 16 C 3.747859 4.377075 5.373131 5.426144 3.223028 17 C 5.473390 6.455537 7.011055 6.356539 3.885009 18 H 6.032508 6.858803 7.062227 6.241630 4.050651 19 H 5.950744 7.188436 7.784579 6.939958 4.330177 20 O 5.893678 6.582620 7.489798 7.258782 4.888495 21 O 4.063297 5.160367 5.754446 5.188144 2.630107 22 H 5.493832 5.585039 6.915657 7.391689 5.409523 23 H 2.838134 3.297769 4.453427 4.823729 2.938003 11 12 13 14 15 11 H 0.000000 12 H 2.481794 0.000000 13 H 2.581981 4.369783 0.000000 14 H 1.758703 2.722574 2.434459 0.000000 15 C 5.067569 4.935417 6.201068 6.462909 0.000000 16 C 3.861029 3.882411 4.917881 5.179693 1.330718 17 C 4.757503 5.684249 5.413803 6.308333 2.222122 18 H 5.395489 6.395216 5.558201 6.806744 2.844791 19 H 4.863947 6.094235 5.639481 6.515391 3.068490 20 O 5.530280 5.913169 6.525336 7.085325 1.388020 21 O 3.455585 4.351604 4.228226 4.935904 2.234434 22 H 5.880512 5.348785 7.119322 7.193817 1.077694 23 H 3.461251 3.028159 4.547276 4.515712 2.214078 16 17 18 19 20 16 C 0.000000 17 C 2.227549 0.000000 18 H 2.851874 1.105857 0.000000 19 H 3.073126 1.095134 1.810878 0.000000 20 O 2.236271 1.424841 2.074658 2.068555 0.000000 21 O 1.393037 1.427987 2.082192 2.069024 2.301951 22 H 2.207282 3.227786 3.765469 4.025218 2.105626 23 H 1.079757 3.233733 3.771283 4.031913 3.301605 21 22 23 21 O 0.000000 22 H 3.296790 0.000000 23 H 2.110359 2.798121 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 -2.355349 1.419685 0.020450 2 6 0 -2.866116 0.582575 1.111954 3 6 0 -2.674913 -0.746594 1.099319 4 6 0 -1.867533 -1.396409 -0.001586 5 6 0 -1.981161 -0.630569 -1.333232 6 6 0 -1.924710 0.865922 -1.128225 7 1 0 -2.360894 2.500288 0.148025 8 1 0 -3.402837 1.063406 1.926631 9 1 0 -3.044581 -1.369104 1.910926 10 1 0 -0.808311 -1.410006 0.309972 11 1 0 -1.183774 -0.956714 -2.011204 12 1 0 -1.593197 1.490451 -1.955923 13 1 0 -2.160618 -2.443306 -0.139722 14 1 0 -2.931969 -0.877212 -1.836472 15 6 0 2.849503 1.197266 0.173584 16 6 0 1.623751 0.690722 0.065165 17 6 0 3.053352 -1.015375 0.151471 18 1 0 3.151421 -1.453044 1.162286 19 1 0 3.411869 -1.715585 -0.610429 20 8 0 3.804024 0.193701 0.082219 21 8 0 1.686941 -0.690291 -0.106189 22 1 0 3.214926 2.205975 0.275552 23 1 0 0.639305 1.134231 0.058721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430261 0.4737146 0.4482639 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 572.4329714581 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006095 0.001928 -0.001563 Ang= -0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.024788 -0.004133 0.006128 Ang= 2.96 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532459438 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 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 0.000594050 -0.000392027 -0.000529133 2 6 -0.001088700 0.000008815 -0.000623775 3 6 -0.000378077 -0.000816977 0.000111131 4 6 0.001680213 0.001582723 0.000211150 5 6 0.000202010 -0.000494149 0.000089358 6 6 -0.000059278 0.001104369 0.000208338 7 1 -0.000164523 -0.000034828 -0.000194316 8 1 0.000208912 -0.000069345 0.000176265 9 1 0.000326798 0.000140422 0.000471120 10 1 -0.001090752 -0.001172057 -0.000093638 11 1 -0.000280230 0.000046152 -0.000083658 12 1 -0.000091722 0.000048401 0.000222662 13 1 -0.000244539 -0.000047255 -0.000083353 14 1 -0.000045966 -0.000091099 0.000229783 15 6 -0.002284638 -0.000323907 0.000123941 16 6 0.000634048 0.001197148 0.000570408 17 6 0.001085861 -0.002771619 0.000314093 18 1 -0.000962917 0.000330393 -0.001042116 19 1 0.000076214 0.000193997 0.000748311 20 8 0.001390109 0.000046240 -0.000652095 21 8 0.000042107 0.001360806 0.000165617 22 1 -0.000030583 0.000538030 0.000101374 23 1 0.000481603 -0.000384234 -0.000441466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771619 RMS 0.000739802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001534701 RMS 0.000403555 Search for a local minimum. Step number 36 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 36 ITU= 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00081 0.00108 0.00279 0.00337 Eigenvalues --- 0.00431 0.01036 0.01285 0.01670 0.01982 Eigenvalues --- 0.02118 0.02290 0.02367 0.02453 0.02565 Eigenvalues --- 0.03387 0.04327 0.04804 0.04986 0.05793 Eigenvalues --- 0.06509 0.06893 0.07516 0.08005 0.09338 Eigenvalues --- 0.09633 0.10909 0.11697 0.12654 0.12867 Eigenvalues --- 0.15756 0.15914 0.15973 0.15989 0.16066 Eigenvalues --- 0.18262 0.20059 0.21208 0.22016 0.24175 Eigenvalues --- 0.27703 0.30129 0.31203 0.31338 0.32331 Eigenvalues --- 0.32851 0.33033 0.33175 0.33883 0.34480 Eigenvalues --- 0.34830 0.35091 0.35115 0.35127 0.35150 Eigenvalues --- 0.36645 0.37411 0.39009 0.42284 0.44539 Eigenvalues --- 0.53824 0.55176 0.57893 RFO step: Lambda=-1.70010059D-04 EMin= 4.71745541D-05 Quartic linear search produced a step of -0.00841. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.08001748 RMS(Int)= 0.00679508 Iteration 2 RMS(Cart)= 0.02046511 RMS(Int)= 0.00021253 Iteration 3 RMS(Cart)= 0.00025022 RMS(Int)= 0.00017957 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77282 0.00023 -0.00001 0.00016 0.00015 2.77297 R2 2.54346 -0.00088 0.00000 -0.00064 -0.00064 2.54282 R3 2.05625 -0.00001 0.00000 0.00001 0.00001 2.05626 R4 2.53773 0.00030 0.00000 0.00037 0.00037 2.53811 R5 2.05535 -0.00001 0.00000 0.00017 0.00018 2.05552 R6 2.85725 0.00001 -0.00001 0.00013 0.00012 2.85737 R7 2.05527 0.00027 0.00000 0.00000 0.00000 2.05527 R8 2.91085 0.00004 0.00001 -0.00089 -0.00088 2.90998 R9 2.08659 -0.00075 0.00002 0.00120 0.00121 2.08780 R10 2.07093 0.00010 0.00000 0.00045 0.00046 2.07139 R11 2.85636 0.00055 -0.00002 -0.00037 -0.00038 2.85598 R12 2.07168 -0.00016 0.00000 -0.00047 -0.00047 2.07121 R13 2.08566 0.00000 0.00001 0.00084 0.00086 2.08652 R14 2.05713 -0.00019 0.00000 -0.00043 -0.00043 2.05670 R15 4.97018 0.00048 0.00035 0.05023 0.05058 5.02076 R16 2.51469 -0.00135 0.00001 0.00166 0.00167 2.51636 R17 2.62298 0.00153 0.00002 0.00467 0.00450 2.62748 R18 2.03655 0.00049 0.00000 0.00022 0.00021 2.03676 R19 2.63246 0.00003 -0.00002 0.00143 0.00161 2.63406 R20 2.04045 -0.00060 -0.00001 -0.00113 -0.00114 2.03931 R21 2.08977 -0.00125 -0.00003 -0.00011 -0.00014 2.08963 R22 2.06950 -0.00057 0.00000 -0.00313 -0.00313 2.06638 R23 2.69256 0.00108 0.00003 -0.00098 -0.00105 2.69151 R24 2.69850 0.00055 0.00001 -0.00331 -0.00321 2.69529 A1 2.10773 0.00006 0.00000 -0.00048 -0.00048 2.10725 A2 2.06869 0.00011 -0.00001 -0.00096 -0.00097 2.06772 A3 2.10630 -0.00018 0.00000 0.00151 0.00152 2.10782 A4 2.10378 0.00019 0.00001 0.00101 0.00102 2.10480 A5 2.06775 0.00006 -0.00001 -0.00085 -0.00086 2.06689 A6 2.11165 -0.00025 0.00000 -0.00015 -0.00015 2.11150 A7 2.10395 -0.00019 -0.00001 0.00013 0.00012 2.10407 A8 2.10726 -0.00003 0.00001 0.00055 0.00055 2.10780 A9 2.07014 0.00022 0.00000 -0.00021 -0.00022 2.06993 A10 1.95670 -0.00025 0.00001 -0.00015 -0.00016 1.95654 A11 1.88819 0.00043 0.00002 0.00571 0.00571 1.89390 A12 1.93856 -0.00015 -0.00001 -0.00278 -0.00279 1.93577 A13 1.89739 0.00046 0.00003 0.00491 0.00492 1.90231 A14 1.92438 -0.00002 -0.00002 -0.00222 -0.00223 1.92214 A15 1.85496 -0.00046 -0.00003 -0.00538 -0.00540 1.84956 A16 1.95221 0.00026 0.00002 0.00236 0.00239 1.95460 A17 1.91035 0.00001 0.00001 0.00194 0.00194 1.91229 A18 1.92477 -0.00021 -0.00002 -0.00469 -0.00471 1.92006 A19 1.92971 -0.00001 0.00001 0.00028 0.00027 1.92998 A20 1.89153 -0.00009 -0.00001 -0.00164 -0.00166 1.88987 A21 1.85265 0.00002 0.00000 0.00162 0.00162 1.85428 A22 2.10731 -0.00021 -0.00001 -0.00124 -0.00125 2.10606 A23 2.10633 -0.00006 0.00001 0.00101 0.00101 2.10734 A24 2.06718 0.00026 0.00000 0.00064 0.00063 2.06782 A25 2.61017 0.00124 0.00005 -0.06481 -0.06476 2.54540 A26 1.93142 0.00029 0.00001 -0.00111 -0.00129 1.93013 A27 2.31357 -0.00034 0.00001 0.00150 0.00161 2.31518 A28 2.03732 0.00006 -0.00002 -0.00049 -0.00041 2.03691 A29 1.92368 0.00013 0.00001 -0.00280 -0.00269 1.92099 A30 2.32395 0.00007 0.00002 0.00268 0.00259 2.32655 A31 2.03513 -0.00020 -0.00003 -0.00032 -0.00047 2.03466 A32 1.93247 -0.00005 0.00003 0.00880 0.00883 1.94129 A33 1.91086 0.00058 -0.00001 -0.00313 -0.00305 1.90780 A34 1.91759 -0.00069 -0.00003 -0.00724 -0.00725 1.91034 A35 1.91375 0.00024 -0.00001 0.00011 0.00006 1.91381 A36 1.91058 0.00060 0.00000 0.00265 0.00268 1.91325 A37 1.87777 -0.00069 0.00003 -0.00150 -0.00162 1.87616 A38 1.82144 -0.00028 0.00004 -0.00775 -0.00820 1.81324 A39 1.78113 0.00018 0.00011 -0.01311 -0.01433 1.76680 A40 2.52693 -0.00088 0.00007 -0.02167 -0.02226 2.50467 A41 1.82027 0.00058 0.00005 -0.00516 -0.00606 1.81421 D1 0.22941 0.00019 0.00002 0.00477 0.00480 0.23421 D2 -2.90995 0.00003 0.00000 0.00283 0.00284 -2.90711 D3 -2.94465 -0.00006 0.00002 0.00716 0.00718 -2.93747 D4 0.19917 -0.00022 0.00000 0.00522 0.00522 0.20440 D5 0.02073 -0.00013 -0.00001 0.00020 0.00018 0.02092 D6 3.08731 -0.00028 0.00001 0.00670 0.00672 3.09403 D7 -3.08768 0.00013 -0.00001 -0.00220 -0.00221 -3.08990 D8 -0.02111 -0.00002 0.00001 0.00431 0.00432 -0.01678 D9 0.05653 -0.00006 -0.00005 -0.00898 -0.00903 0.04750 D10 3.13228 -0.00005 0.00002 -0.00039 -0.00037 3.13191 D11 -3.08736 0.00011 -0.00003 -0.00700 -0.00702 -3.09438 D12 -0.01161 0.00012 0.00004 0.00160 0.00164 -0.00997 D13 -0.53651 -0.00001 0.00006 0.00843 0.00848 -0.52803 D14 1.55551 0.00069 0.00012 0.01818 0.01830 1.57381 D15 -2.69815 0.00031 0.00008 0.01351 0.01359 -2.68456 D16 2.66954 -0.00001 0.00000 -0.00002 -0.00002 2.66952 D17 -1.52162 0.00069 0.00005 0.00973 0.00979 -1.51183 D18 0.50791 0.00031 0.00002 0.00507 0.00509 0.51299 D19 0.72361 0.00020 -0.00004 -0.00248 -0.00253 0.72108 D20 2.86845 0.00037 -0.00002 0.00085 0.00083 2.86928 D21 -1.38276 0.00028 -0.00003 0.00124 0.00121 -1.38154 D22 -1.36304 -0.00048 -0.00009 -0.01273 -0.01283 -1.37587 D23 0.78180 -0.00031 -0.00007 -0.00940 -0.00947 0.77233 D24 2.81378 -0.00041 -0.00008 -0.00900 -0.00909 2.80469 D25 2.89315 -0.00019 -0.00006 -0.00786 -0.00791 2.88524 D26 -1.24520 -0.00002 -0.00003 -0.00453 -0.00456 -1.24975 D27 0.78679 -0.00011 -0.00005 -0.00413 -0.00417 0.78261 D28 -2.08110 -0.00026 0.00078 -0.19004 -0.18928 -2.27038 D29 0.04778 -0.00002 0.00082 -0.18383 -0.18299 -0.13521 D30 2.11898 -0.00006 0.00080 -0.18683 -0.18603 1.93295 D31 -0.50045 -0.00013 0.00003 -0.00127 -0.00125 -0.50170 D32 2.71451 0.00003 0.00000 -0.00765 -0.00765 2.70685 D33 -2.63426 -0.00031 0.00000 -0.00560 -0.00561 -2.63986 D34 0.58070 -0.00016 -0.00003 -0.01199 -0.01201 0.56869 D35 1.62513 -0.00028 0.00001 -0.00675 -0.00675 1.61839 D36 -1.44309 -0.00012 -0.00002 -0.01314 -0.01315 -1.45625 D37 1.15318 -0.00003 -0.00090 0.24366 0.24250 1.39569 D38 -2.72579 0.00021 -0.00036 0.15909 0.15899 -2.56680 D39 0.00000 -0.00009 -0.00005 -0.00390 -0.00400 -0.00400 D40 -3.10849 0.00006 -0.00006 0.01384 0.01368 -3.09482 D41 3.09385 0.00005 0.00006 -0.00654 -0.00642 3.08743 D42 -0.01464 0.00020 0.00005 0.01121 0.01125 -0.00339 D43 -0.17960 0.00011 0.00032 -0.02900 -0.02853 -0.20813 D44 3.00136 0.00001 0.00023 -0.02689 -0.02660 2.97476 D45 2.90909 -0.00038 0.00007 -0.01823 -0.01840 2.89069 D46 0.17915 0.00011 -0.00023 0.03525 0.03494 0.21408 D47 -0.25951 -0.00050 0.00008 -0.03264 -0.03271 -0.29222 D48 -2.98945 -0.00001 -0.00023 0.02084 0.02063 -2.96882 D49 -1.79634 0.00065 -0.00043 0.06222 0.06178 -1.73456 D50 2.36348 0.00020 -0.00045 0.05326 0.05276 2.41624 D51 0.28697 -0.00026 -0.00046 0.05089 0.05046 0.33743 D52 -0.60373 -0.00018 -0.00015 0.02512 0.02484 -0.57890 D53 1.79208 -0.00004 0.00041 -0.06226 -0.06179 1.73030 D54 1.52190 -0.00030 -0.00013 0.03311 0.03286 1.55475 D55 -2.36547 -0.00016 0.00043 -0.05427 -0.05377 -2.41924 D56 -2.68274 -0.00008 -0.00013 0.03386 0.03349 -2.64925 D57 -0.28693 0.00006 0.00043 -0.05352 -0.05314 -0.34006 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.397541 0.001800 NO RMS Displacement 0.088916 0.001200 NO Predicted change in Energy=-1.045805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502732 1.328279 -0.053533 2 6 0 -2.887100 0.688184 1.209709 3 6 0 -2.565171 -0.592951 1.452595 4 6 0 -1.747493 -1.382393 0.455354 5 6 0 -1.987730 -0.913214 -0.991515 6 6 0 -2.066531 0.592675 -1.092408 7 1 0 -2.605554 2.408062 -0.140252 8 1 0 -3.437490 1.275562 1.941301 9 1 0 -2.840813 -1.067490 2.391589 10 1 0 -0.677719 -1.256774 0.701175 11 1 0 -1.194103 -1.301788 -1.639949 12 1 0 -1.823323 1.062485 -2.043539 13 1 0 -1.953129 -2.455486 0.543027 14 1 0 -2.933450 -1.335914 -1.373690 15 6 0 2.898481 1.240071 -0.419263 16 6 0 1.676160 0.733293 -0.270020 17 6 0 3.127194 -0.937994 -0.078077 18 1 0 3.345019 -1.149125 0.985283 19 1 0 3.404578 -1.782905 -0.714379 20 8 0 3.844714 0.223390 -0.484214 21 8 0 1.736988 -0.658742 -0.231842 22 1 0 3.261974 2.248177 -0.534427 23 1 0 0.693054 1.175239 -0.217440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467393 0.000000 3 C 2.442017 1.343108 0.000000 4 C 2.859563 2.480937 1.512054 0.000000 5 C 2.483814 2.866833 2.531735 1.539894 0.000000 6 C 1.345602 2.445854 2.851560 2.529476 1.511321 7 H 1.088128 2.204460 3.397775 3.931738 3.483853 8 H 2.203615 1.087736 2.119225 3.482651 3.936237 9 H 3.439859 2.116926 1.087600 2.245778 3.492412 10 H 3.253115 2.987111 2.137233 1.104818 2.167801 11 H 3.338634 3.866107 3.456314 2.168648 1.096039 12 H 2.119520 3.443159 3.938751 3.496805 2.244364 13 H 3.869733 3.346555 2.161237 1.096130 2.175918 14 H 3.004373 3.282236 2.945422 2.180380 1.104137 15 C 5.414299 6.035816 6.059316 5.406232 5.370211 16 C 4.226583 4.797393 4.766048 4.089461 4.081131 17 C 6.068992 6.361964 5.904662 4.923882 5.195905 18 H 6.435282 6.501183 5.954666 5.125320 5.692240 19 H 6.709135 7.028059 6.461399 5.298351 5.469018 20 O 6.457270 6.957207 6.745685 5.893564 5.963776 21 O 4.685645 5.027372 4.620631 3.624571 3.809906 22 H 5.857414 6.579263 6.780552 6.265418 6.145138 23 H 3.203644 3.884776 4.065900 3.598667 3.485317 6 7 8 9 10 6 C 0.000000 7 H 2.119617 0.000000 8 H 3.398420 2.511482 0.000000 9 H 3.936229 4.306394 2.459406 0.000000 10 H 2.926808 4.225585 3.945501 2.751781 0.000000 11 H 2.156368 4.243144 4.949836 4.361175 2.397820 12 H 1.088357 2.458650 4.304636 5.024185 3.771582 13 H 3.461040 4.954456 4.251967 2.476226 1.757439 14 H 2.133102 3.955533 4.250062 3.775971 3.065885 15 C 5.052088 5.633511 6.761513 6.794499 4.503202 16 C 3.834558 4.599430 5.597626 5.543467 3.231770 17 C 5.508775 6.638099 7.216149 6.460118 3.896950 18 H 6.052730 7.023512 7.266052 6.344200 4.034195 19 H 5.976565 7.349525 7.951148 7.011688 4.352673 20 O 5.953914 6.818875 7.747302 7.391406 4.903920 21 O 4.095531 5.317080 5.936271 5.292043 2.656873 22 H 5.607584 5.882926 7.208192 7.536526 5.415956 23 H 2.953009 3.522304 4.661720 4.932047 2.938973 11 12 13 14 15 11 H 0.000000 12 H 2.479635 0.000000 13 H 2.583124 4.368443 0.000000 14 H 1.759940 2.726426 2.426577 0.000000 15 C 4.969945 4.996523 6.174242 6.446553 0.000000 16 C 3.775800 3.937018 4.899092 5.171867 1.331603 17 C 4.609272 5.689690 5.338374 6.210343 2.216458 18 H 5.245833 6.385667 5.474718 6.709606 2.807206 19 H 4.715508 6.098677 5.544228 6.387887 3.079223 20 O 5.389950 5.938200 6.468894 7.011855 1.390402 21 O 3.314749 4.349791 4.176802 4.855448 2.233760 22 H 5.803538 5.435397 7.105115 7.206480 1.077807 23 H 3.423529 3.111190 4.556618 4.560081 2.215591 16 17 18 19 20 16 C 0.000000 17 C 2.221608 0.000000 18 H 2.811472 1.105784 0.000000 19 H 3.084824 1.093479 1.814959 0.000000 20 O 2.237970 1.424287 2.071935 2.066861 0.000000 21 O 1.393887 1.426288 2.075484 2.068198 2.298773 22 H 2.208980 3.221507 3.722644 4.037616 2.107575 23 H 1.079156 3.226486 3.725873 4.043504 3.303051 21 22 23 21 O 0.000000 22 H 3.296562 0.000000 23 H 2.110330 2.801968 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 -2.489587 1.400802 0.013718 2 6 0 -3.026200 0.517417 1.055312 3 6 0 -2.749203 -0.796788 1.046503 4 6 0 -1.829343 -1.381453 -0.001510 5 6 0 -1.893435 -0.602441 -1.328276 6 6 0 -1.943091 0.891546 -1.105498 7 1 0 -2.569509 2.476841 0.154350 8 1 0 -3.651804 0.952566 1.831479 9 1 0 -3.138067 -1.452567 1.822140 10 1 0 -0.794334 -1.350912 0.383779 11 1 0 -1.033789 -0.870426 -1.953171 12 1 0 -1.585069 1.546512 -1.897559 13 1 0 -2.055780 -2.439943 -0.174216 14 1 0 -2.792613 -0.897918 -1.896863 15 6 0 2.916004 1.197125 0.243355 16 6 0 1.679041 0.714910 0.140612 17 6 0 3.078928 -1.010070 0.123232 18 1 0 3.168502 -1.453657 1.132175 19 1 0 3.419398 -1.707142 -0.647396 20 8 0 3.851940 0.184713 0.063732 21 8 0 1.719455 -0.653788 -0.120064 22 1 0 3.301696 2.192397 0.392834 23 1 0 0.701525 1.170555 0.178410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1958919 0.4590848 0.4343264 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 570.2417084312 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.012350 0.005389 -0.004054 Ang= -1.61 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=164757679. 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) = -500.532504387 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0094 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 0.000757926 -0.000239532 -0.000275398 2 6 -0.000918028 -0.000095335 -0.000513855 3 6 -0.000520218 -0.000651901 -0.000301810 4 6 0.001892047 0.001075043 0.000717682 5 6 -0.000351424 -0.000653958 -0.000228165 6 6 0.000603533 0.001138095 0.000616329 7 1 -0.000105794 -0.000089547 -0.000282015 8 1 0.000287047 -0.000093968 0.000245888 9 1 0.000360899 0.000218032 0.000535970 10 1 -0.001408099 -0.000745262 -0.000335668 11 1 -0.000160731 -0.000083366 0.000014095 12 1 -0.000273335 0.000084338 0.000046934 13 1 -0.000284838 -0.000032023 -0.000142336 14 1 0.000278631 -0.000067496 0.000079120 15 6 -0.001574548 -0.000705924 0.000325614 16 6 0.001523070 0.000302399 -0.000237439 17 6 0.000988871 -0.001988062 0.000857153 18 1 -0.000288833 -0.000348295 -0.000957814 19 1 0.000109239 -0.000241188 0.000656191 20 8 -0.000064839 0.001081188 -0.000610420 21 8 -0.000783451 0.001538370 0.000062801 22 1 -0.000172084 0.000525214 0.000087391 23 1 0.000104958 0.000073180 -0.000360250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988062 RMS 0.000681069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798065 RMS 0.000387794 Search for a local minimum. Step number 37 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -4.49D-05 DEPred=-1.05D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 4.74D-01 DXMaxT set to 1.00D-01 ITU= 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00084 0.00205 0.00257 0.00369 Eigenvalues --- 0.00422 0.00773 0.01111 0.01666 0.01978 Eigenvalues --- 0.02002 0.02187 0.02325 0.02377 0.02520 Eigenvalues --- 0.03297 0.04056 0.04454 0.04783 0.05810 Eigenvalues --- 0.06486 0.06631 0.07495 0.08390 0.09360 Eigenvalues --- 0.09868 0.10968 0.11880 0.12503 0.13392 Eigenvalues --- 0.15651 0.15930 0.15966 0.15989 0.16061 Eigenvalues --- 0.18671 0.19844 0.21079 0.22055 0.24274 Eigenvalues --- 0.27654 0.29216 0.31196 0.31570 0.32334 Eigenvalues --- 0.32847 0.33028 0.33146 0.33893 0.34272 Eigenvalues --- 0.34751 0.35082 0.35109 0.35129 0.35149 Eigenvalues --- 0.36341 0.37167 0.37643 0.41767 0.44001 Eigenvalues --- 0.53313 0.54036 0.55248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-5.06505666D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62946 0.37054 Iteration 1 RMS(Cart)= 0.07815686 RMS(Int)= 0.00315260 Iteration 2 RMS(Cart)= 0.00544077 RMS(Int)= 0.00030253 Iteration 3 RMS(Cart)= 0.00002266 RMS(Int)= 0.00030231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77297 0.00023 -0.00005 -0.00014 -0.00016 2.77281 R2 2.54282 -0.00077 0.00024 -0.00022 0.00006 2.54288 R3 2.05626 -0.00006 0.00000 -0.00017 -0.00018 2.05609 R4 2.53811 0.00008 -0.00014 -0.00085 -0.00098 2.53713 R5 2.05552 -0.00003 -0.00007 -0.00089 -0.00096 2.05457 R6 2.85737 -0.00010 -0.00004 0.00010 0.00004 2.85741 R7 2.05527 0.00028 0.00000 0.00236 0.00237 2.05763 R8 2.90998 -0.00001 0.00032 0.00319 0.00345 2.91343 R9 2.08780 -0.00169 -0.00045 -0.01593 -0.01638 2.07142 R10 2.07139 0.00007 -0.00017 0.00226 0.00209 2.07348 R11 2.85598 0.00065 0.00014 0.00651 0.00666 2.86264 R12 2.07121 -0.00010 0.00017 0.00078 0.00095 2.07217 R13 2.08652 -0.00024 -0.00032 -0.00586 -0.00618 2.08034 R14 2.05670 -0.00007 0.00016 0.00055 0.00071 2.05741 R15 5.02076 -0.00003 -0.01874 0.12452 0.10578 5.12654 R16 2.51636 -0.00180 -0.00062 -0.01381 -0.01427 2.50209 R17 2.62748 0.00034 -0.00167 -0.00202 -0.00322 2.62426 R18 2.03676 0.00042 -0.00008 0.00289 0.00281 2.03957 R19 2.63406 -0.00020 -0.00060 0.00025 -0.00070 2.63336 R20 2.03931 -0.00008 0.00042 0.00496 0.00538 2.04469 R21 2.08963 -0.00091 0.00005 -0.00588 -0.00583 2.08380 R22 2.06638 -0.00017 0.00116 0.00129 0.00245 2.06883 R23 2.69151 0.00128 0.00039 0.00469 0.00517 2.69668 R24 2.69529 0.00089 0.00119 0.01326 0.01411 2.70941 A1 2.10725 0.00014 0.00018 0.00031 0.00053 2.10778 A2 2.06772 0.00017 0.00036 0.00604 0.00625 2.07397 A3 2.10782 -0.00031 -0.00056 -0.00697 -0.00768 2.10014 A4 2.10480 0.00006 -0.00038 0.00105 0.00063 2.10542 A5 2.06689 0.00020 0.00032 0.00410 0.00421 2.07110 A6 2.11150 -0.00025 0.00006 -0.00514 -0.00529 2.10621 A7 2.10407 -0.00025 -0.00004 0.00834 0.00808 2.11215 A8 2.10780 -0.00006 -0.00020 -0.01026 -0.01078 2.09703 A9 2.06993 0.00030 0.00008 -0.00014 -0.00040 2.06953 A10 1.95654 0.00022 0.00006 0.00522 0.00515 1.96168 A11 1.89390 0.00022 -0.00212 0.00532 0.00323 1.89713 A12 1.93577 -0.00017 0.00103 -0.01268 -0.01169 1.92408 A13 1.90231 -0.00044 -0.00182 0.01134 0.00945 1.91176 A14 1.92214 -0.00007 0.00083 -0.00937 -0.00848 1.91367 A15 1.84956 0.00023 0.00200 0.00063 0.00265 1.85221 A16 1.95460 -0.00025 -0.00088 0.00512 0.00412 1.95872 A17 1.91229 0.00005 -0.00072 0.00140 0.00072 1.91301 A18 1.92006 0.00001 0.00175 -0.00228 -0.00056 1.91950 A19 1.92998 0.00006 -0.00010 0.00446 0.00431 1.93429 A20 1.88987 0.00024 0.00062 0.00192 0.00263 1.89250 A21 1.85428 -0.00010 -0.00060 -0.01154 -0.01216 1.84212 A22 2.10606 -0.00004 0.00046 0.00482 0.00502 2.11108 A23 2.10734 -0.00014 -0.00037 -0.00661 -0.00739 2.09995 A24 2.06782 0.00017 -0.00023 -0.00104 -0.00170 2.06612 A25 2.54540 -0.00075 0.02400 -0.01106 0.01294 2.55834 A26 1.93013 0.00010 0.00048 0.00737 0.00757 1.93770 A27 2.31518 -0.00041 -0.00060 -0.01511 -0.01564 2.29954 A28 2.03691 0.00030 0.00015 0.00693 0.00712 2.04403 A29 1.92099 0.00043 0.00100 -0.00005 -0.00035 1.92064 A30 2.32655 -0.00036 -0.00096 -0.00451 -0.00535 2.32120 A31 2.03466 -0.00008 0.00017 0.00638 0.00668 2.04134 A32 1.94129 -0.00054 -0.00327 -0.02065 -0.02397 1.91732 A33 1.90780 0.00059 0.00113 0.00246 0.00381 1.91161 A34 1.91034 0.00011 0.00269 0.00752 0.01047 1.92081 A35 1.91381 0.00061 -0.00002 0.01085 0.01124 1.92505 A36 1.91325 0.00057 -0.00099 0.00731 0.00656 1.91981 A37 1.87616 -0.00137 0.00060 -0.00701 -0.00745 1.86871 A38 1.81324 0.00035 0.00304 0.00615 0.00891 1.82215 A39 1.76680 -0.00009 0.00531 0.03780 0.04486 1.81166 A40 2.50467 -0.00040 0.00825 -0.07987 -0.07114 2.43353 A41 1.81421 0.00050 0.00225 0.01282 0.01471 1.82892 D1 0.23421 0.00022 -0.00178 -0.01837 -0.02011 0.21410 D2 -2.90711 -0.00018 -0.00105 -0.05144 -0.05250 -2.95961 D3 -2.93747 0.00009 -0.00266 -0.04187 -0.04457 -2.98204 D4 0.20440 -0.00032 -0.00194 -0.07494 -0.07696 0.12744 D5 0.02092 0.00004 -0.00007 0.01001 0.00991 0.03082 D6 3.09403 -0.00016 -0.00249 -0.03907 -0.04142 3.05261 D7 -3.08990 0.00016 0.00082 0.03382 0.03449 -3.05541 D8 -0.01678 -0.00003 -0.00160 -0.01526 -0.01684 -0.03362 D9 0.04750 -0.00026 0.00335 -0.00313 0.00019 0.04769 D10 3.13191 -0.00049 0.00014 -0.04597 -0.04563 3.08628 D11 -3.09438 0.00015 0.00260 0.03079 0.03324 -3.06114 D12 -0.00997 -0.00008 -0.00061 -0.01204 -0.01258 -0.02255 D13 -0.52803 0.00000 -0.00314 0.02950 0.02641 -0.50162 D14 1.57381 -0.00026 -0.00678 0.05048 0.04373 1.61754 D15 -2.68456 0.00005 -0.00504 0.04729 0.04229 -2.64227 D16 2.66952 0.00024 0.00001 0.07176 0.07187 2.74139 D17 -1.51183 -0.00002 -0.00363 0.09274 0.08919 -1.42264 D18 0.51299 0.00029 -0.00188 0.08955 0.08774 0.60073 D19 0.72108 0.00020 0.00094 -0.03717 -0.03610 0.68498 D20 2.86928 0.00014 -0.00031 -0.02695 -0.02719 2.84209 D21 -1.38154 0.00005 -0.00045 -0.04142 -0.04179 -1.42333 D22 -1.37587 0.00007 0.00475 -0.05473 -0.04993 -1.42580 D23 0.77233 0.00002 0.00351 -0.04451 -0.04102 0.73131 D24 2.80469 -0.00007 0.00337 -0.05899 -0.05562 2.74908 D25 2.88524 0.00008 0.00293 -0.05676 -0.05374 2.83149 D26 -1.24975 0.00003 0.00169 -0.04654 -0.04483 -1.29458 D27 0.78261 -0.00006 0.00155 -0.06101 -0.05943 0.72318 D28 -2.27038 -0.00001 0.07014 0.04544 0.11558 -2.15480 D29 -0.13521 0.00012 0.06781 0.06209 0.12985 -0.00536 D30 1.93295 -0.00005 0.06893 0.05724 0.12620 2.05916 D31 -0.50170 -0.00015 0.00046 0.01713 0.01764 -0.48406 D32 2.70685 0.00005 0.00284 0.06534 0.06822 2.77507 D33 -2.63986 -0.00009 0.00208 0.00853 0.01064 -2.62922 D34 0.56869 0.00012 0.00445 0.05673 0.06122 0.62991 D35 1.61839 -0.00013 0.00250 0.01883 0.02137 1.63975 D36 -1.45625 0.00007 0.00487 0.06704 0.07195 -1.38430 D37 1.39569 -0.00042 -0.08986 -0.10330 -0.19235 1.20334 D38 -2.56680 -0.00008 -0.05891 -0.11956 -0.17928 -2.74608 D39 -0.00400 0.00013 0.00148 0.04919 0.05081 0.04681 D40 -3.09482 0.00020 -0.00507 0.00206 -0.00276 -3.09758 D41 3.08743 0.00002 0.00238 0.02852 0.03102 3.11845 D42 -0.00339 0.00009 -0.00417 -0.01862 -0.02256 -0.02594 D43 -0.20813 -0.00018 0.01057 -0.01113 -0.00043 -0.20856 D44 2.97476 -0.00007 0.00986 0.00660 0.01689 2.99165 D45 2.89069 -0.00015 0.00682 -0.12876 -0.12149 2.76920 D46 0.21408 0.00002 -0.01295 -0.06540 -0.07877 0.13532 D47 -0.29222 -0.00022 0.01212 -0.09073 -0.07788 -0.37010 D48 -2.96882 -0.00005 -0.00764 -0.02737 -0.03515 -3.00398 D49 -1.73456 0.00016 -0.02289 -0.04003 -0.06271 -1.79727 D50 2.41624 0.00006 -0.01955 -0.02295 -0.04259 2.37366 D51 0.33743 -0.00017 -0.01870 -0.03370 -0.05238 0.28505 D52 -0.57890 0.00001 -0.00920 0.07511 0.06597 -0.51293 D53 1.73030 0.00020 0.02289 0.06322 0.08592 1.81622 D54 1.55475 -0.00022 -0.01217 0.05903 0.04716 1.60191 D55 -2.41924 -0.00003 0.01992 0.04714 0.06711 -2.35213 D56 -2.64925 0.00003 -0.01241 0.07205 0.05995 -2.58930 D57 -0.34006 0.00023 0.01969 0.06016 0.07990 -0.26016 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.469720 0.001800 NO RMS Displacement 0.080843 0.001200 NO Predicted change in Energy=-2.058174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518486 1.330122 -0.039845 2 6 0 -2.846719 0.687935 1.237988 3 6 0 -2.525986 -0.596692 1.460283 4 6 0 -1.765617 -1.399631 0.429022 5 6 0 -2.032947 -0.912111 -1.008949 6 6 0 -2.118372 0.597845 -1.095498 7 1 0 -2.653151 2.405459 -0.136470 8 1 0 -3.327322 1.281566 2.011739 9 1 0 -2.726697 -1.050688 2.429406 10 1 0 -0.693903 -1.326961 0.647410 11 1 0 -1.255070 -1.297631 -1.678791 12 1 0 -1.956395 1.070738 -2.062700 13 1 0 -2.021978 -2.463301 0.511556 14 1 0 -2.978642 -1.336097 -1.380166 15 6 0 2.926231 1.248851 -0.389309 16 6 0 1.704105 0.739448 -0.393984 17 6 0 3.144473 -0.933230 -0.013107 18 1 0 3.282524 -1.178855 1.052986 19 1 0 3.479086 -1.770566 -0.633946 20 8 0 3.884101 0.245087 -0.330770 21 8 0 1.764446 -0.647854 -0.277191 22 1 0 3.282166 2.263884 -0.478178 23 1 0 0.719975 1.183324 -0.466006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467310 0.000000 3 C 2.441936 1.342591 0.000000 4 C 2.870226 2.486190 1.512075 0.000000 5 C 2.490486 2.875951 2.537652 1.541720 0.000000 6 C 1.345632 2.446173 2.850452 2.537421 1.514844 7 H 1.088035 2.208278 3.402749 3.947937 3.485993 8 H 2.205804 1.087230 2.115206 3.483208 3.951225 9 H 3.436395 2.111088 1.088852 2.246547 3.510382 10 H 3.295681 3.007192 2.133209 1.096150 2.169946 11 H 3.344764 3.870841 3.458370 2.171160 1.096543 12 H 2.115460 3.440022 3.939056 3.513943 2.246762 13 H 3.865310 3.337393 2.153680 1.097236 2.172153 14 H 3.019426 3.311924 2.969809 2.179134 1.100866 15 C 5.456525 6.024091 6.045964 5.449547 5.444920 16 C 4.278385 4.834871 4.808039 4.158361 4.131753 17 C 6.098571 6.331492 5.868410 4.951968 5.272364 18 H 6.414122 6.409895 5.851802 5.091345 5.707623 19 H 6.777764 7.040182 6.467198 5.364177 5.591071 20 O 6.500388 6.925391 6.708626 5.933101 6.067165 21 O 4.723581 5.034177 4.629172 3.677669 3.876273 22 H 5.891656 6.556834 6.758339 6.302735 6.214426 23 H 3.269677 3.983755 4.173164 3.694712 3.502030 6 7 8 9 10 6 C 0.000000 7 H 2.114993 0.000000 8 H 3.403521 2.516434 0.000000 9 H 3.938613 4.305123 2.444301 0.000000 10 H 2.961709 4.287667 3.949773 2.717368 0.000000 11 H 2.162948 4.248089 4.956460 4.370806 2.393111 12 H 1.088735 2.444855 4.304061 5.027209 3.832433 13 H 3.458689 4.952085 4.240107 2.483999 1.753142 14 H 2.135704 3.956257 4.298693 3.828548 3.054699 15 C 5.135224 5.703611 6.698733 6.722249 4.562342 16 C 3.888895 4.672001 5.603271 5.550507 3.332415 17 C 5.586886 6.691376 7.133684 6.360055 3.914644 18 H 6.078019 7.035223 7.117791 6.166173 3.999800 19 H 6.095402 7.435792 7.914692 6.958023 4.387766 20 O 6.061264 6.887716 7.652859 7.280127 4.938248 21 O 4.159046 5.371935 5.906603 5.259117 2.712850 22 H 5.685295 5.946831 7.130916 7.452977 5.474509 23 H 2.965680 3.602803 4.746523 5.025313 3.088734 11 12 13 14 15 11 H 0.000000 12 H 2.499682 0.000000 13 H 2.597028 4.372703 0.000000 14 H 1.749673 2.702535 2.400918 0.000000 15 C 5.062669 5.164494 6.251112 6.521601 0.000000 16 C 3.815381 4.036536 4.996128 5.216182 1.324049 17 C 4.718397 5.851117 5.413742 6.286787 2.225003 18 H 5.297780 6.497264 5.484586 6.719163 2.846211 19 H 4.871099 6.297523 5.661604 6.515202 3.079347 20 O 5.532469 6.147574 6.551843 7.120296 1.388699 21 O 3.391780 4.470599 4.272584 4.918040 2.227062 22 H 5.891721 5.601503 7.173549 7.278129 1.079296 23 H 3.395112 3.118503 4.666027 4.567597 2.208561 16 17 18 19 20 16 C 0.000000 17 C 2.239995 0.000000 18 H 2.874894 1.102698 0.000000 19 H 3.083554 1.094778 1.798470 0.000000 20 O 2.236240 1.427021 2.074678 2.078174 0.000000 21 O 1.393516 1.433755 2.087078 2.080324 2.300685 22 H 2.195740 3.233696 3.767880 4.042255 2.111776 23 H 1.082001 3.250094 3.801827 4.045536 3.303070 21 22 23 21 O 0.000000 22 H 3.289694 0.000000 23 H 2.116550 2.780752 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 -2.512251 1.398782 0.065925 2 6 0 -2.980072 0.497579 1.125158 3 6 0 -2.702522 -0.815180 1.078457 4 6 0 -1.851172 -1.392637 -0.029748 5 6 0 -1.961316 -0.583519 -1.337454 6 6 0 -2.015650 0.909132 -1.084881 7 1 0 -2.620753 2.472461 0.204711 8 1 0 -3.529556 0.918893 1.963388 9 1 0 -3.008888 -1.468303 1.894036 10 1 0 -0.806862 -1.411385 0.302833 11 1 0 -1.123944 -0.836841 -1.998545 12 1 0 -1.747734 1.581670 -1.898059 13 1 0 -2.129935 -2.437109 -0.217624 14 1 0 -2.869531 -0.877013 -1.886008 15 6 0 2.937679 1.194256 0.239419 16 6 0 1.715406 0.745266 -0.000505 17 6 0 3.084498 -1.023046 0.126923 18 1 0 3.108005 -1.507914 1.117020 19 1 0 3.469477 -1.710631 -0.633048 20 8 0 3.869851 0.167962 0.160298 21 8 0 1.743426 -0.633868 -0.198222 22 1 0 3.315428 2.189073 0.419758 23 1 0 0.750476 1.230547 -0.064832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491160 0.4535293 0.4302871 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 568.2275358550 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006326 -0.004420 -0.000127 Ang= -0.88 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=164757679. 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) = -500.532085374 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0094 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 -0.001022022 -0.001332876 -0.001277520 2 6 0.001494254 0.000858608 -0.000431754 3 6 0.001686771 0.000163558 0.001711675 4 6 -0.005071369 -0.000954827 -0.000312475 5 6 0.001760796 0.001612389 0.000419340 6 6 -0.001753087 -0.000902572 -0.000797812 7 1 0.000522027 0.000041418 0.000696465 8 1 -0.000678003 0.000174235 -0.000229162 9 1 -0.000467357 -0.000691727 -0.000887967 10 1 0.003530684 0.000384742 0.000612018 11 1 0.000375288 0.000553174 0.000372893 12 1 0.001293722 -0.000206255 0.000292393 13 1 0.000725451 0.000057826 -0.000172315 14 1 -0.001898634 0.000186774 -0.000063905 15 6 0.004556114 0.005239958 -0.003293503 16 6 -0.005026489 -0.003428407 0.003879210 17 6 -0.001684280 0.001883777 -0.000250115 18 1 -0.001676689 0.000702247 0.000946563 19 1 -0.000298530 0.001233258 -0.001396079 20 8 0.001218227 -0.001214166 0.001509507 21 8 0.000103047 -0.001763950 -0.001474575 22 1 0.000807462 -0.000875807 -0.000335607 23 1 0.001502616 -0.001721379 0.000482726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005239958 RMS 0.001768333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006164122 RMS 0.001041029 Search for a local minimum. Step number 38 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 38 37 DE= 4.19D-04 DEPred=-2.06D-04 R=-2.04D+00 Trust test=-2.04D+00 RLast= 5.33D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74893. Iteration 1 RMS(Cart)= 0.06238229 RMS(Int)= 0.00194184 Iteration 2 RMS(Cart)= 0.00300596 RMS(Int)= 0.00005236 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00005222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77281 -0.00010 0.00012 0.00000 0.00011 2.77293 R2 2.54288 -0.00079 -0.00004 0.00000 -0.00005 2.54283 R3 2.05609 -0.00009 0.00013 0.00000 0.00013 2.05622 R4 2.53713 0.00078 0.00073 0.00000 0.00073 2.53786 R5 2.05457 0.00023 0.00072 0.00000 0.00072 2.05528 R6 2.85741 -0.00063 -0.00003 0.00000 -0.00003 2.85738 R7 2.05763 -0.00042 -0.00177 0.00000 -0.00177 2.05586 R8 2.91343 0.00009 -0.00258 0.00000 -0.00257 2.91086 R9 2.07142 0.00313 0.01227 0.00000 0.01227 2.08369 R10 2.07348 -0.00024 -0.00157 0.00000 -0.00157 2.07191 R11 2.86264 -0.00192 -0.00499 0.00000 -0.00499 2.85765 R12 2.07217 -0.00016 -0.00071 0.00000 -0.00071 2.07145 R13 2.08034 0.00158 0.00463 0.00000 0.00463 2.08496 R14 2.05741 -0.00016 -0.00054 0.00000 -0.00054 2.05688 R15 5.12654 -0.00046 -0.07922 0.00000 -0.07922 5.04732 R16 2.50209 0.00616 0.01069 0.00000 0.01066 2.51275 R17 2.62426 0.00013 0.00241 0.00000 0.00233 2.62659 R18 2.03957 -0.00053 -0.00211 0.00000 -0.00211 2.03747 R19 2.63336 -0.00142 0.00052 0.00000 0.00058 2.63394 R20 2.04469 -0.00211 -0.00403 0.00000 -0.00403 2.04066 R21 2.08380 0.00055 0.00437 0.00000 0.00437 2.08817 R22 2.06883 -0.00024 -0.00184 0.00000 -0.00184 2.06699 R23 2.69668 0.00006 -0.00387 0.00000 -0.00388 2.69280 R24 2.70941 -0.00270 -0.01057 0.00000 -0.01051 2.69889 A1 2.10778 0.00049 -0.00040 0.00000 -0.00040 2.10737 A2 2.07397 -0.00074 -0.00468 0.00000 -0.00465 2.06932 A3 2.10014 0.00028 0.00575 0.00000 0.00578 2.10592 A4 2.10542 0.00021 -0.00047 0.00000 -0.00046 2.10496 A5 2.07110 -0.00038 -0.00315 0.00000 -0.00311 2.06799 A6 2.10621 0.00018 0.00396 0.00000 0.00400 2.11021 A7 2.11215 -0.00091 -0.00605 0.00000 -0.00601 2.10614 A8 2.09703 0.00115 0.00807 0.00000 0.00813 2.10516 A9 2.06953 -0.00019 0.00030 0.00000 0.00037 2.06989 A10 1.96168 0.00018 -0.00385 0.00000 -0.00383 1.95786 A11 1.89713 -0.00013 -0.00242 0.00000 -0.00242 1.89471 A12 1.92408 0.00032 0.00875 0.00000 0.00876 1.93284 A13 1.91176 -0.00057 -0.00707 0.00000 -0.00706 1.90470 A14 1.91367 0.00004 0.00635 0.00000 0.00634 1.92000 A15 1.85221 0.00016 -0.00199 0.00000 -0.00199 1.85022 A16 1.95872 0.00087 -0.00309 0.00000 -0.00306 1.95565 A17 1.91301 -0.00037 -0.00054 0.00000 -0.00055 1.91246 A18 1.91950 -0.00005 0.00042 0.00000 0.00042 1.91992 A19 1.93429 -0.00058 -0.00323 0.00000 -0.00322 1.93107 A20 1.89250 -0.00050 -0.00197 0.00000 -0.00199 1.89052 A21 1.84212 0.00061 0.00911 0.00000 0.00911 1.85123 A22 2.11108 -0.00056 -0.00376 0.00000 -0.00371 2.10737 A23 2.09995 0.00064 0.00553 0.00000 0.00561 2.10556 A24 2.06612 -0.00002 0.00127 0.00000 0.00135 2.06747 A25 2.55834 -0.00132 -0.00969 0.00000 -0.00969 2.54865 A26 1.93770 -0.00210 -0.00567 0.00000 -0.00561 1.93209 A27 2.29954 0.00215 0.01171 0.00000 0.01169 2.31123 A28 2.04403 0.00001 -0.00533 0.00000 -0.00535 2.03869 A29 1.92064 0.00095 0.00026 0.00000 0.00050 1.92114 A30 2.32120 0.00052 0.00400 0.00000 0.00399 2.32519 A31 2.04134 -0.00147 -0.00500 0.00000 -0.00502 2.03632 A32 1.91732 0.00171 0.01795 0.00000 0.01796 1.93529 A33 1.91161 0.00011 -0.00285 0.00000 -0.00290 1.90871 A34 1.92081 -0.00225 -0.00784 0.00000 -0.00790 1.91292 A35 1.92505 -0.00160 -0.00842 0.00000 -0.00849 1.91656 A36 1.91981 -0.00104 -0.00491 0.00000 -0.00496 1.91485 A37 1.86871 0.00307 0.00558 0.00000 0.00578 1.87449 A38 1.82215 -0.00069 -0.00667 0.00000 -0.00658 1.81557 A39 1.81166 0.00057 -0.03360 0.00000 -0.03384 1.77782 A40 2.43353 0.00031 0.05328 0.00000 0.05324 2.48677 A41 1.82892 -0.00116 -0.01102 0.00000 -0.01089 1.81804 D1 0.21410 -0.00029 0.01506 0.00000 0.01505 0.22915 D2 -2.95961 0.00013 0.03932 0.00000 0.03932 -2.92029 D3 -2.98204 0.00032 0.03338 0.00000 0.03339 -2.94865 D4 0.12744 0.00074 0.05764 0.00000 0.05765 0.18509 D5 0.03082 0.00017 -0.00742 0.00000 -0.00741 0.02341 D6 3.05261 0.00080 0.03102 0.00000 0.03099 3.08360 D7 -3.05541 -0.00042 -0.02583 0.00000 -0.02580 -3.08121 D8 -0.03362 0.00022 0.01261 0.00000 0.01261 -0.02102 D9 0.04769 0.00004 -0.00014 0.00000 -0.00014 0.04755 D10 3.08628 0.00052 0.03417 0.00000 0.03413 3.12041 D11 -3.06114 -0.00038 -0.02489 0.00000 -0.02486 -3.08601 D12 -0.02255 0.00010 0.00942 0.00000 0.00941 -0.01314 D13 -0.50162 0.00058 -0.01978 0.00000 -0.01979 -0.52141 D14 1.61754 -0.00012 -0.03275 0.00000 -0.03276 1.58478 D15 -2.64227 0.00017 -0.03167 0.00000 -0.03168 -2.67395 D16 2.74139 0.00003 -0.05382 0.00000 -0.05384 2.68755 D17 -1.42264 -0.00067 -0.06679 0.00000 -0.06681 -1.48945 D18 0.60073 -0.00038 -0.06571 0.00000 -0.06573 0.53501 D19 0.68498 -0.00005 0.02704 0.00000 0.02702 0.71199 D20 2.84209 -0.00047 0.02036 0.00000 0.02035 2.86244 D21 -1.42333 0.00003 0.03130 0.00000 0.03128 -1.39205 D22 -1.42580 0.00039 0.03740 0.00000 0.03739 -1.38841 D23 0.73131 -0.00002 0.03072 0.00000 0.03072 0.76203 D24 2.74908 0.00048 0.04165 0.00000 0.04165 2.79073 D25 2.83149 0.00051 0.04025 0.00000 0.04024 2.87173 D26 -1.29458 0.00009 0.03358 0.00000 0.03357 -1.26101 D27 0.72318 0.00059 0.04451 0.00000 0.04450 0.76768 D28 -2.15480 0.00048 -0.08656 0.00000 -0.08656 -2.24136 D29 -0.00536 0.00025 -0.09725 0.00000 -0.09724 -0.10261 D30 2.05916 0.00009 -0.09452 0.00000 -0.09452 1.96463 D31 -0.48406 0.00010 -0.01321 0.00000 -0.01322 -0.49728 D32 2.77507 -0.00057 -0.05109 0.00000 -0.05110 2.72397 D33 -2.62922 0.00038 -0.00797 0.00000 -0.00798 -2.63720 D34 0.62991 -0.00029 -0.04585 0.00000 -0.04586 0.58405 D35 1.63975 0.00026 -0.01600 0.00000 -0.01601 1.62375 D36 -1.38430 -0.00041 -0.05388 0.00000 -0.05389 -1.43819 D37 1.20334 0.00051 0.14405 0.00000 0.14392 1.34726 D38 -2.74608 -0.00044 0.13427 0.00000 0.13439 -2.61169 D39 0.04681 -0.00176 -0.03806 0.00000 -0.03808 0.00873 D40 -3.09758 -0.00060 0.00207 0.00000 0.00203 -3.09555 D41 3.11845 -0.00065 -0.02323 0.00000 -0.02326 3.09519 D42 -0.02594 0.00051 0.01689 0.00000 0.01685 -0.00909 D43 -0.20856 0.00172 0.00032 0.00000 0.00029 -0.20827 D44 2.99165 0.00068 -0.01265 0.00000 -0.01273 2.97891 D45 2.76920 0.00109 0.09099 0.00000 0.09093 2.86012 D46 0.13532 0.00123 0.05899 0.00000 0.05908 0.19440 D47 -0.37010 0.00014 0.05833 0.00000 0.05820 -0.31190 D48 -3.00398 0.00027 0.02633 0.00000 0.02636 -2.97762 D49 -1.79727 0.00078 0.04696 0.00000 0.04693 -1.75034 D50 2.37366 -0.00039 0.03190 0.00000 0.03192 2.40557 D51 0.28505 -0.00007 0.03923 0.00000 0.03923 0.32427 D52 -0.51293 0.00048 -0.04941 0.00000 -0.04940 -0.56233 D53 1.81622 -0.00002 -0.06435 0.00000 -0.06432 1.75190 D54 1.60191 0.00047 -0.03532 0.00000 -0.03536 1.56655 D55 -2.35213 -0.00002 -0.05026 0.00000 -0.05028 -2.40241 D56 -2.58930 -0.00022 -0.04490 0.00000 -0.04493 -2.63424 D57 -0.26016 -0.00071 -0.05984 0.00000 -0.05985 -0.32001 Item Value Threshold Converged? Maximum Force 0.006164 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.353051 0.001800 NO RMS Displacement 0.061019 0.001200 NO Predicted change in Energy=-5.484058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506265 1.328761 -0.049985 2 6 0 -2.877429 0.688170 1.216922 3 6 0 -2.556141 -0.593947 1.454697 4 6 0 -1.752355 -1.387004 0.449055 5 6 0 -1.998551 -0.913021 -0.995740 6 6 0 -2.078689 0.593925 -1.092985 7 1 0 -2.616685 2.407547 -0.139434 8 1 0 -3.410858 1.277336 1.959371 9 1 0 -2.813933 -1.063288 2.401703 10 1 0 -0.681902 -1.275022 0.688658 11 1 0 -1.208565 -1.300960 -1.649197 12 1 0 -1.855114 1.064608 -2.048600 13 1 0 -1.971029 -2.457946 0.534935 14 1 0 -2.944169 -1.335810 -1.375688 15 6 0 2.905790 1.242354 -0.412200 16 6 0 1.681610 0.735309 -0.300997 17 6 0 3.132075 -0.936811 -0.062294 18 1 0 3.330319 -1.156662 1.002323 19 1 0 3.423416 -1.779882 -0.695351 20 8 0 3.856168 0.228695 -0.446774 21 8 0 1.743489 -0.655933 -0.243040 22 1 0 3.267720 2.252158 -0.520716 23 1 0 0.696921 1.178063 -0.279179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467369 0.000000 3 C 2.441999 1.342977 0.000000 4 C 2.862307 2.482289 1.512060 0.000000 5 C 2.485521 2.869166 2.533250 1.540359 0.000000 6 C 1.345606 2.445924 2.851261 2.531494 1.512205 7 H 1.088105 2.205436 3.399101 3.935988 3.484468 8 H 2.204188 1.087609 2.118239 3.482872 3.940172 9 H 3.439089 2.115501 1.087915 2.246013 3.497149 10 H 3.263982 2.992244 2.136223 1.102642 2.168364 11 H 3.340200 3.867348 3.456875 2.169279 1.096165 12 H 2.118546 3.442451 3.938951 3.501320 2.245018 13 H 3.868819 3.344356 2.159354 1.096408 2.174975 14 H 3.008187 3.289769 2.951610 2.180075 1.103316 15 C 5.424851 6.033804 6.057227 5.417896 5.388758 16 C 4.237156 4.805324 4.775763 4.105960 4.091850 17 C 6.076500 6.355399 5.897001 4.931715 5.214902 18 H 6.430428 6.479630 5.930574 5.117884 5.696356 19 H 6.726164 7.031979 6.464074 5.315319 5.499036 20 O 6.469014 6.951283 6.738697 5.904957 5.990209 21 O 4.694325 5.029015 4.623091 3.637909 3.825639 22 H 5.866273 6.574824 6.776425 6.275756 6.162598 23 H 3.214909 3.905675 4.090080 3.620613 3.485922 6 7 8 9 10 6 C 0.000000 7 H 2.118472 0.000000 8 H 3.399795 2.512583 0.000000 9 H 3.936977 4.306156 2.455707 0.000000 10 H 2.935682 4.241513 3.946700 2.743157 0.000000 11 H 2.158025 4.244432 4.951713 4.363884 2.396583 12 H 1.088452 2.455277 4.304582 5.025184 3.787198 13 H 3.460582 4.954257 4.249054 2.477980 1.756357 14 H 2.133742 3.955792 4.262505 3.789447 3.063180 15 C 5.072372 5.650646 6.747268 6.778589 4.518916 16 C 3.845398 4.614956 5.597883 5.545218 3.256844 17 C 5.527887 6.651234 7.197191 6.437569 3.901889 18 H 6.059063 7.026667 7.230751 6.302286 4.026204 19 H 6.005517 7.370646 7.943641 7.000698 4.361651 20 O 5.981096 6.836642 7.726503 7.367040 4.913700 21 O 4.110182 5.329799 5.929202 5.284950 2.670927 22 H 5.626839 5.898792 7.190586 7.517927 5.431676 23 H 2.950848 3.537109 4.679189 4.953471 2.975816 11 12 13 14 15 11 H 0.000000 12 H 2.484644 0.000000 13 H 2.586580 4.369951 0.000000 14 H 1.757368 2.720452 2.420055 0.000000 15 C 4.992647 5.037421 6.194566 6.465080 0.000000 16 C 3.783800 3.958658 4.923152 5.180958 1.329691 17 C 4.635949 5.729149 5.358377 6.229362 2.218647 18 H 5.258598 6.413337 5.478693 6.712394 2.817158 19 H 4.753361 6.146974 5.574353 6.419205 3.079289 20 O 5.425604 5.990270 6.491380 7.039541 1.389934 21 O 3.332861 4.378385 4.201207 4.870243 2.232275 22 H 5.825397 5.476143 7.123480 7.224408 1.078181 23 H 3.413704 3.107508 4.582717 4.558445 2.213805 16 17 18 19 20 16 C 0.000000 17 C 2.226390 0.000000 18 H 2.827798 1.105009 0.000000 19 H 3.084735 1.093805 1.810847 0.000000 20 O 2.237546 1.424970 2.072587 2.069649 0.000000 21 O 1.393823 1.428192 2.078387 2.071232 2.299453 22 H 2.205641 3.224604 3.734116 4.038822 2.108587 23 H 1.079870 3.232600 3.745394 4.044306 3.303063 21 22 23 21 O 0.000000 22 H 3.295054 0.000000 23 H 2.111907 2.796611 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 -2.494913 1.400527 0.025909 2 6 0 -3.015435 0.513295 1.072355 3 6 0 -2.738671 -0.800736 1.054686 4 6 0 -1.835272 -1.384526 -0.008039 5 6 0 -1.909819 -0.598341 -1.330559 6 6 0 -1.960306 0.895476 -1.100934 7 1 0 -2.581501 2.476184 0.165320 8 1 0 -3.622757 0.945668 1.864255 9 1 0 -3.108123 -1.455397 1.841124 10 1 0 -0.797758 -1.366843 0.364883 11 1 0 -1.055336 -0.863280 -1.963998 12 1 0 -1.623852 1.554578 -1.899126 13 1 0 -2.075117 -2.439671 -0.184830 14 1 0 -2.811079 -0.893142 -1.894589 15 6 0 2.921789 1.196451 0.242018 16 6 0 1.686916 0.722665 0.105296 17 6 0 3.080664 -1.013393 0.124779 18 1 0 3.153868 -1.467114 1.129679 19 1 0 3.432000 -1.708344 -0.643346 20 8 0 3.857711 0.180494 0.087754 21 8 0 1.725119 -0.649076 -0.138856 22 1 0 3.305792 2.191642 0.398894 23 1 0 0.711515 1.185875 0.117486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1848879 0.4576638 0.4332402 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 569.7407399818 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001345 -0.001050 0.000000 Ang= -0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004978 0.003368 0.000125 Ang= 0.69 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532557020 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0094 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 0.000316576 -0.000511388 -0.000534323 2 6 -0.000311980 0.000143583 -0.000463795 3 6 -0.000007678 -0.000454934 0.000225528 4 6 0.000196043 0.000519418 0.000432936 5 6 0.000164025 -0.000077270 -0.000053488 6 6 0.000030896 0.000620707 0.000224641 7 1 0.000043548 -0.000064546 -0.000029652 8 1 0.000053294 -0.000031601 0.000109047 9 1 0.000178218 -0.000002487 0.000160965 10 1 -0.000199025 -0.000414031 -0.000083602 11 1 -0.000029380 0.000079305 0.000107849 12 1 0.000111773 0.000003173 0.000129584 13 1 -0.000035906 0.000003506 -0.000147449 14 1 -0.000265807 -0.000001044 0.000036493 15 6 -0.000180974 0.000779572 -0.000683472 16 6 0.000008470 -0.000657392 0.000945854 17 6 0.000318422 -0.001022518 0.000652697 18 1 -0.000604268 -0.000087939 -0.000469886 19 1 -0.000032970 0.000121523 0.000163355 20 8 0.000301364 0.000455432 -0.000122723 21 8 -0.000564778 0.000821428 -0.000361783 22 1 0.000050081 0.000169516 -0.000045901 23 1 0.000460056 -0.000392015 -0.000192874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022518 RMS 0.000364457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948923 RMS 0.000242827 Search for a local minimum. Step number 39 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 36 38 37 39 ITU= 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00100 0.00242 0.00320 0.00389 Eigenvalues --- 0.00449 0.01007 0.01233 0.01664 0.01954 Eigenvalues --- 0.01994 0.02206 0.02375 0.02439 0.03020 Eigenvalues --- 0.03341 0.04056 0.04457 0.04902 0.05811 Eigenvalues --- 0.06619 0.06670 0.07695 0.08313 0.09371 Eigenvalues --- 0.09854 0.11051 0.11870 0.12463 0.13493 Eigenvalues --- 0.15668 0.15918 0.15963 0.15988 0.16119 Eigenvalues --- 0.18661 0.20713 0.21290 0.22058 0.24205 Eigenvalues --- 0.27726 0.30300 0.31215 0.31902 0.32314 Eigenvalues --- 0.32843 0.33080 0.33583 0.34115 0.34306 Eigenvalues --- 0.34763 0.35083 0.35112 0.35129 0.35149 Eigenvalues --- 0.36236 0.37134 0.37581 0.41655 0.43954 Eigenvalues --- 0.53788 0.54909 0.56267 RFO step: Lambda=-1.14999174D-04 EMin= 3.57491680D-04 Quartic linear search produced a step of -0.00165. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04546722 RMS(Int)= 0.00066244 Iteration 2 RMS(Cart)= 0.00306916 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00001884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77293 0.00014 0.00000 -0.00016 -0.00016 2.77277 R2 2.54283 -0.00077 0.00000 -0.00090 -0.00090 2.54192 R3 2.05622 -0.00007 0.00000 -0.00011 -0.00011 2.05611 R4 2.53786 0.00025 0.00000 0.00055 0.00055 2.53841 R5 2.05528 0.00003 0.00000 0.00017 0.00017 2.05546 R6 2.85738 -0.00024 0.00000 -0.00091 -0.00091 2.85647 R7 2.05586 0.00010 0.00000 0.00006 0.00006 2.05592 R8 2.91086 0.00001 0.00000 0.00020 0.00019 2.91105 R9 2.08369 -0.00050 0.00001 -0.00030 -0.00029 2.08340 R10 2.07191 -0.00001 0.00000 0.00027 0.00027 2.07218 R11 2.85765 -0.00001 0.00000 -0.00117 -0.00117 2.85648 R12 2.07145 -0.00011 0.00000 -0.00030 -0.00030 2.07115 R13 2.08496 0.00022 0.00000 0.00101 0.00101 2.08597 R14 2.05688 -0.00009 0.00000 -0.00033 -0.00033 2.05654 R15 5.04732 -0.00014 -0.00004 0.03416 0.03411 5.08144 R16 2.51275 0.00014 0.00001 0.00030 0.00030 2.51305 R17 2.62659 0.00033 0.00000 0.00235 0.00233 2.62892 R18 2.03747 0.00018 0.00000 0.00041 0.00041 2.03788 R19 2.63394 -0.00056 0.00000 -0.00101 -0.00100 2.63295 R20 2.04066 -0.00058 0.00000 -0.00127 -0.00127 2.03939 R21 2.08817 -0.00054 0.00000 -0.00206 -0.00205 2.08611 R22 2.06699 -0.00020 0.00000 -0.00142 -0.00142 2.06557 R23 2.69280 0.00095 0.00000 0.00236 0.00236 2.69516 R24 2.69889 -0.00001 -0.00001 -0.00073 -0.00073 2.69817 A1 2.10737 0.00023 0.00000 0.00014 0.00014 2.10751 A2 2.06932 -0.00006 0.00000 0.00016 0.00016 2.06947 A3 2.10592 -0.00016 0.00000 -0.00030 -0.00029 2.10563 A4 2.10496 0.00009 0.00000 0.00108 0.00106 2.10602 A5 2.06799 0.00004 0.00000 -0.00006 -0.00007 2.06792 A6 2.11021 -0.00014 0.00000 -0.00109 -0.00110 2.10911 A7 2.10614 -0.00042 0.00000 -0.00143 -0.00144 2.10471 A8 2.10516 0.00024 0.00000 0.00052 0.00052 2.10568 A9 2.06989 0.00018 0.00000 0.00093 0.00094 2.07083 A10 1.95786 0.00021 0.00000 0.00002 0.00001 1.95786 A11 1.89471 0.00013 0.00000 0.00335 0.00335 1.89806 A12 1.93284 -0.00005 0.00000 -0.00083 -0.00083 1.93202 A13 1.90470 -0.00046 0.00000 0.00219 0.00218 1.90688 A14 1.92000 -0.00004 0.00000 -0.00268 -0.00267 1.91733 A15 1.85022 0.00021 0.00000 -0.00201 -0.00201 1.84821 A16 1.95565 0.00003 0.00000 0.00078 0.00078 1.95643 A17 1.91246 -0.00005 0.00000 0.00044 0.00044 1.91290 A18 1.91992 -0.00001 0.00000 -0.00123 -0.00123 1.91869 A19 1.93107 -0.00010 0.00000 0.00040 0.00040 1.93147 A20 1.89052 0.00006 0.00000 -0.00064 -0.00064 1.88988 A21 1.85123 0.00008 0.00001 0.00019 0.00020 1.85142 A22 2.10737 -0.00017 0.00000 -0.00213 -0.00213 2.10524 A23 2.10556 0.00006 0.00000 0.00061 0.00061 2.10617 A24 2.06747 0.00012 0.00000 0.00139 0.00139 2.06886 A25 2.54865 -0.00086 -0.00001 -0.00049 -0.00050 2.54815 A26 1.93209 -0.00045 0.00000 -0.00069 -0.00070 1.93140 A27 2.31123 0.00022 0.00001 -0.00027 -0.00026 2.31097 A28 2.03869 0.00023 0.00000 0.00104 0.00104 2.03972 A29 1.92114 0.00054 0.00000 0.00043 0.00045 1.92159 A30 2.32519 -0.00012 0.00000 0.00114 0.00113 2.32632 A31 2.03632 -0.00043 0.00000 -0.00178 -0.00180 2.03451 A32 1.93529 0.00001 0.00001 0.00352 0.00353 1.93881 A33 1.90871 0.00050 0.00000 0.00077 0.00078 1.90949 A34 1.91292 -0.00046 0.00000 -0.00476 -0.00477 1.90815 A35 1.91656 0.00007 0.00000 0.00047 0.00044 1.91700 A36 1.91485 0.00017 0.00000 0.00061 0.00060 1.91545 A37 1.87449 -0.00029 0.00000 -0.00075 -0.00074 1.87375 A38 1.81557 0.00009 0.00000 -0.00134 -0.00134 1.81422 A39 1.77782 0.00006 -0.00002 0.00969 0.00954 1.78736 A40 2.48677 -0.00024 0.00003 -0.02055 -0.02050 2.46627 A41 1.81804 0.00012 -0.00001 -0.00012 -0.00017 1.81786 D1 0.22915 0.00010 0.00001 0.00499 0.00500 0.23415 D2 -2.92029 -0.00010 0.00002 -0.00446 -0.00444 -2.92473 D3 -2.94865 0.00014 0.00002 0.00512 0.00514 -2.94351 D4 0.18509 -0.00005 0.00003 -0.00433 -0.00430 0.18079 D5 0.02341 0.00007 0.00000 0.00224 0.00223 0.02564 D6 3.08360 0.00008 0.00002 0.00048 0.00049 3.08410 D7 -3.08121 0.00001 -0.00001 0.00210 0.00208 -3.07913 D8 -0.02102 0.00003 0.00001 0.00033 0.00034 -0.02068 D9 0.04755 -0.00018 0.00000 -0.00844 -0.00844 0.03911 D10 3.12041 -0.00023 0.00002 -0.00802 -0.00800 3.11241 D11 -3.08601 0.00002 -0.00001 0.00124 0.00122 -3.08479 D12 -0.01314 -0.00003 0.00001 0.00166 0.00166 -0.01148 D13 -0.52141 0.00014 -0.00001 0.00520 0.00519 -0.51622 D14 1.58478 -0.00022 -0.00002 0.01020 0.01018 1.59497 D15 -2.67395 0.00009 -0.00002 0.00927 0.00926 -2.66469 D16 2.68755 0.00018 -0.00003 0.00480 0.00477 2.69231 D17 -1.48945 -0.00017 -0.00004 0.00980 0.00976 -1.47968 D18 0.53501 0.00013 -0.00004 0.00887 0.00884 0.54384 D19 0.71199 0.00014 0.00002 0.00259 0.00260 0.71459 D20 2.86244 -0.00001 0.00001 0.00395 0.00396 2.86640 D21 -1.39205 0.00005 0.00002 0.00373 0.00374 -1.38831 D22 -1.38841 0.00016 0.00002 -0.00311 -0.00309 -1.39150 D23 0.76203 0.00001 0.00002 -0.00175 -0.00173 0.76030 D24 2.79073 0.00007 0.00002 -0.00197 -0.00195 2.78878 D25 2.87173 0.00019 0.00002 -0.00044 -0.00041 2.87131 D26 -1.26101 0.00004 0.00002 0.00092 0.00094 -1.26007 D27 0.76768 0.00010 0.00002 0.00070 0.00073 0.76841 D28 -2.24136 0.00010 -0.00005 0.11864 0.11858 -2.12278 D29 -0.10261 0.00015 -0.00005 0.12211 0.12206 0.01946 D30 1.96463 -0.00002 -0.00005 0.11898 0.11893 2.08356 D31 -0.49728 -0.00009 -0.00001 -0.00539 -0.00540 -0.50268 D32 2.72397 -0.00010 -0.00003 -0.00364 -0.00366 2.72031 D33 -2.63720 0.00003 0.00000 -0.00680 -0.00680 -2.64400 D34 0.58405 0.00002 -0.00003 -0.00504 -0.00507 0.57899 D35 1.62375 -0.00004 -0.00001 -0.00688 -0.00689 1.61686 D36 -1.43819 -0.00005 -0.00003 -0.00512 -0.00515 -1.44334 D37 1.34726 -0.00020 0.00008 -0.10610 -0.10601 1.24125 D38 -2.61169 -0.00017 0.00007 -0.11820 -0.11814 -2.72982 D39 0.00873 -0.00034 -0.00002 -0.00356 -0.00360 0.00513 D40 -3.09555 0.00000 0.00000 0.00372 0.00369 -3.09185 D41 3.09519 -0.00015 -0.00001 -0.00168 -0.00169 3.09350 D42 -0.00909 0.00020 0.00001 0.00560 0.00560 -0.00349 D43 -0.20827 0.00029 0.00000 -0.00100 -0.00098 -0.20926 D44 2.97891 0.00013 -0.00001 -0.00252 -0.00253 2.97638 D45 2.86012 0.00015 0.00005 -0.01282 -0.01285 2.84727 D46 0.19440 0.00031 0.00003 0.00681 0.00686 0.20126 D47 -0.31190 -0.00013 0.00003 -0.01869 -0.01872 -0.33062 D48 -2.97762 0.00003 0.00001 0.00094 0.00098 -2.97664 D49 -1.75034 0.00031 0.00003 0.01085 0.01087 -1.73948 D50 2.40557 -0.00007 0.00002 0.00570 0.00571 2.41128 D51 0.32427 -0.00013 0.00002 0.00515 0.00517 0.32945 D52 -0.56233 0.00013 -0.00003 0.00060 0.00054 -0.56179 D53 1.75190 0.00014 -0.00004 -0.00950 -0.00951 1.74239 D54 1.56655 -0.00005 -0.00002 0.00229 0.00223 1.56878 D55 -2.40241 -0.00004 -0.00003 -0.00781 -0.00782 -2.41023 D56 -2.63424 -0.00005 -0.00002 0.00275 0.00266 -2.63158 D57 -0.32001 -0.00003 -0.00003 -0.00735 -0.00739 -0.32740 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.193246 0.001800 NO RMS Displacement 0.045701 0.001200 NO Predicted change in Energy=-6.009496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440022 1.324558 -0.057292 2 6 0 -2.816488 0.699405 1.215651 3 6 0 -2.531661 -0.591167 1.455792 4 6 0 -1.772442 -1.413339 0.439676 5 6 0 -2.025409 -0.933922 -1.002263 6 6 0 -2.051447 0.574029 -1.103755 7 1 0 -2.514424 2.406272 -0.147879 8 1 0 -3.316097 1.309039 1.965205 9 1 0 -2.786735 -1.047111 2.410090 10 1 0 -0.694792 -1.344468 0.661946 11 1 0 -1.262689 -1.353293 -1.668306 12 1 0 -1.823730 1.034543 -2.063139 13 1 0 -2.030379 -2.475310 0.529722 14 1 0 -2.993575 -1.322058 -1.363494 15 6 0 2.871090 1.266723 -0.384750 16 6 0 1.652576 0.741123 -0.298331 17 6 0 3.120455 -0.914667 -0.060336 18 1 0 3.297010 -1.140312 1.005759 19 1 0 3.434387 -1.746877 -0.695662 20 8 0 3.836220 0.265404 -0.419785 21 8 0 1.732307 -0.649457 -0.263671 22 1 0 3.220119 2.283309 -0.472368 23 1 0 0.661547 1.168218 -0.287327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467285 0.000000 3 C 2.442912 1.343268 0.000000 4 C 2.861594 2.481100 1.511580 0.000000 5 C 2.483063 2.865782 2.532944 1.540461 0.000000 6 C 1.345128 2.445537 2.852992 2.531729 1.511586 7 H 1.088048 2.205414 3.399514 3.935122 3.482241 8 H 2.204141 1.087700 2.117929 3.481587 3.937336 9 H 3.439912 2.116102 1.087948 2.246207 3.498082 10 H 3.269072 2.997600 2.138164 1.102487 2.169949 11 H 3.339516 3.865886 3.457039 2.169572 1.096005 12 H 2.118336 3.442143 3.940428 3.501262 2.245213 13 H 3.866703 3.341749 2.158446 1.096550 2.173220 14 H 3.002858 3.281717 2.948889 2.179661 1.103850 15 C 5.321512 5.935628 6.002421 5.424463 5.403689 16 C 4.140997 4.718731 4.728613 4.113041 4.102300 17 C 5.994418 6.283364 5.860862 4.943594 5.231396 18 H 6.333972 6.387759 5.871754 5.108261 5.692353 19 H 6.659573 6.979316 6.446561 5.339598 5.528496 20 O 6.375299 6.864513 6.693386 5.917258 6.011352 21 O 4.620352 4.969845 4.597974 3.655335 3.840164 22 H 5.755753 6.465198 6.712927 6.278750 6.176319 23 H 3.114015 3.817782 4.041099 3.621778 3.485664 6 7 8 9 10 6 C 0.000000 7 H 2.117820 0.000000 8 H 3.399719 2.512314 0.000000 9 H 3.939016 4.306183 2.455522 0.000000 10 H 2.939190 4.246755 3.951054 2.742381 0.000000 11 H 2.157643 4.244157 4.950444 4.364605 2.398470 12 H 1.088277 2.454978 4.304655 5.026971 3.789496 13 H 3.459358 4.952099 4.246761 2.479437 1.755015 14 H 2.133123 3.950664 4.255223 3.789237 3.063873 15 C 5.022764 5.509849 6.618562 6.721305 4.541960 16 C 3.794261 4.489905 5.489430 5.499164 3.283589 17 C 5.482108 6.541266 7.104709 6.404329 3.906728 18 H 5.999583 6.905208 7.117095 6.244420 4.011778 19 H 5.970554 7.275786 7.873238 6.988400 4.365221 20 O 5.935292 6.707304 7.611373 7.320821 4.928681 21 O 4.064412 5.233126 5.855764 5.265820 2.688980 22 H 5.577606 5.745032 7.043656 7.448662 5.456552 23 H 2.894815 3.411600 4.573334 4.906566 3.009048 11 12 13 14 15 11 H 0.000000 12 H 2.484435 0.000000 13 H 2.584492 4.368604 0.000000 14 H 1.757797 2.722426 2.417025 0.000000 15 C 5.059657 4.991215 6.234057 6.484907 0.000000 16 C 3.842159 3.909648 4.959362 5.194036 1.329849 17 C 4.689341 5.679402 5.414320 6.264627 2.219435 18 H 5.290259 6.353748 5.512703 6.724422 2.812249 19 H 4.812845 6.103612 5.647641 6.476509 3.081518 20 O 5.493439 5.943671 6.544468 7.075078 1.391167 21 O 3.382069 4.326585 4.256878 4.898568 2.232316 22 H 5.894974 5.434187 7.156561 7.238976 1.078399 23 H 3.459452 3.057447 4.603188 4.551871 2.213882 16 17 18 19 20 16 C 0.000000 17 C 2.225523 0.000000 18 H 2.818619 1.103923 0.000000 19 H 3.085914 1.093054 1.811527 0.000000 20 O 2.238160 1.426216 2.073394 2.070472 0.000000 21 O 1.393295 1.427808 2.073810 2.070755 2.299521 22 H 2.205860 3.225951 3.729873 4.042050 2.110518 23 H 1.079199 3.230505 3.734575 4.043904 3.303206 21 22 23 21 O 0.000000 22 H 3.295187 0.000000 23 H 2.109746 2.797134 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 -2.416821 1.413799 -0.008761 2 6 0 -2.945034 0.579517 1.076546 3 6 0 -2.716409 -0.743999 1.096669 4 6 0 -1.867494 -1.394329 0.028359 5 6 0 -1.949185 -0.645318 -1.315267 6 6 0 -1.931294 0.854995 -1.131868 7 1 0 -2.457391 2.495675 0.099615 8 1 0 -3.511126 1.059794 1.871510 9 1 0 -3.085143 -1.358095 1.915542 10 1 0 -0.819766 -1.413222 0.370976 11 1 0 -1.126776 -0.965362 -1.965223 12 1 0 -1.589083 1.475670 -1.957701 13 1 0 -2.156663 -2.442773 -0.111527 14 1 0 -2.879663 -0.918644 -1.842513 15 6 0 2.895460 1.194898 0.215379 16 6 0 1.663799 0.714009 0.073058 17 6 0 3.060308 -1.017306 0.145592 18 1 0 3.113078 -1.444190 1.162268 19 1 0 3.424478 -1.729505 -0.599338 20 8 0 3.836712 0.177885 0.092601 21 8 0 1.709176 -0.660924 -0.147785 22 1 0 3.273895 2.194513 0.358567 23 1 0 0.687073 1.172848 0.061059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616147 0.4646078 0.4398322 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 570.8183715021 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015892 -0.001798 0.003179 Ang= 1.87 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=164757679. 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) = -500.532608089 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0094 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 -0.000145756 -0.000191440 -0.000323875 2 6 0.000117675 0.000170939 0.000248798 3 6 -0.000017096 0.000065756 -0.000108226 4 6 0.000091144 -0.000334247 0.000183173 5 6 0.000045591 -0.000383413 -0.000173741 6 6 -0.000126533 0.000410056 0.000029152 7 1 0.000002013 0.000008437 0.000047213 8 1 -0.000045950 -0.000047839 -0.000015116 9 1 0.000098120 -0.000017113 0.000058190 10 1 -0.000114913 0.000076834 -0.000041671 11 1 0.000012432 0.000046572 0.000039027 12 1 0.000186091 0.000004954 0.000048487 13 1 -0.000087410 -0.000000440 -0.000071716 14 1 0.000038824 0.000099105 0.000133264 15 6 0.000058657 0.000259958 -0.000385440 16 6 0.000451303 -0.000626884 0.000483676 17 6 -0.000056231 0.000351102 0.000439062 18 1 0.000126796 -0.000365459 0.000017493 19 1 0.000160287 -0.000164287 0.000013961 20 8 -0.000270383 0.000250663 -0.000002759 21 8 -0.000725563 0.000468281 -0.000495064 22 1 0.000099775 -0.000032489 -0.000024163 23 1 0.000101124 -0.000049044 -0.000099725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725563 RMS 0.000230277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000350591 RMS 0.000113997 Search for a local minimum. Step number 40 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 DE= -5.11D-05 DEPred=-6.01D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 8.4090D-02 8.0504D-01 Trust test= 8.50D-01 RLast= 2.68D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00094 0.00233 0.00277 0.00367 Eigenvalues --- 0.00466 0.00926 0.01195 0.01670 0.01950 Eigenvalues --- 0.01992 0.02202 0.02374 0.02443 0.02996 Eigenvalues --- 0.03380 0.03972 0.04489 0.05043 0.05914 Eigenvalues --- 0.06650 0.06738 0.07712 0.08092 0.09381 Eigenvalues --- 0.09847 0.11250 0.11851 0.12381 0.13450 Eigenvalues --- 0.15726 0.15917 0.15945 0.15988 0.16090 Eigenvalues --- 0.18666 0.20635 0.21453 0.22047 0.23947 Eigenvalues --- 0.27720 0.29755 0.31214 0.31793 0.32362 Eigenvalues --- 0.32837 0.33129 0.33512 0.34111 0.34586 Eigenvalues --- 0.34945 0.35089 0.35115 0.35137 0.35152 Eigenvalues --- 0.35681 0.37077 0.37617 0.41542 0.44302 Eigenvalues --- 0.53636 0.54839 0.56217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-4.67852124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11725 -0.11725 Iteration 1 RMS(Cart)= 0.01377730 RMS(Int)= 0.00018710 Iteration 2 RMS(Cart)= 0.00043960 RMS(Int)= 0.00005174 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77277 0.00012 -0.00002 -0.00039 -0.00040 2.77236 R2 2.54192 -0.00011 -0.00011 0.00004 -0.00006 2.54186 R3 2.05611 0.00000 -0.00001 0.00004 0.00002 2.05614 R4 2.53841 0.00005 0.00006 0.00015 0.00021 2.53862 R5 2.05546 -0.00002 0.00002 -0.00009 -0.00007 2.05539 R6 2.85647 0.00001 -0.00011 0.00001 -0.00010 2.85638 R7 2.05592 0.00003 0.00001 0.00014 0.00015 2.05607 R8 2.91105 0.00002 0.00002 0.00037 0.00040 2.91145 R9 2.08340 -0.00017 -0.00003 -0.00111 -0.00115 2.08225 R10 2.07218 0.00002 0.00003 0.00040 0.00043 2.07261 R11 2.85648 0.00029 -0.00014 0.00112 0.00098 2.85747 R12 2.07115 -0.00003 -0.00004 -0.00010 -0.00013 2.07102 R13 2.08597 -0.00011 0.00012 -0.00044 -0.00032 2.08565 R14 2.05654 0.00000 -0.00004 0.00002 -0.00002 2.05653 R15 5.08144 -0.00001 0.00400 0.00823 0.01223 5.09367 R16 2.51305 0.00004 0.00004 -0.00064 -0.00063 2.51242 R17 2.62892 -0.00029 0.00027 -0.00072 -0.00051 2.62841 R18 2.03788 0.00000 0.00005 0.00010 0.00015 2.03802 R19 2.63295 -0.00035 -0.00012 -0.00078 -0.00085 2.63209 R20 2.03939 -0.00011 -0.00015 0.00023 0.00008 2.03947 R21 2.08611 0.00011 -0.00024 -0.00021 -0.00045 2.08566 R22 2.06557 0.00016 -0.00017 0.00015 -0.00002 2.06555 R23 2.69516 0.00015 0.00028 0.00131 0.00159 2.69675 R24 2.69817 0.00029 -0.00009 0.00260 0.00255 2.70071 A1 2.10751 0.00010 0.00002 0.00040 0.00041 2.10793 A2 2.06947 -0.00009 0.00002 0.00007 0.00009 2.06956 A3 2.10563 0.00000 -0.00003 -0.00040 -0.00044 2.10519 A4 2.10602 -0.00007 0.00012 0.00010 0.00022 2.10625 A5 2.06792 0.00006 -0.00001 0.00031 0.00030 2.06822 A6 2.10911 0.00000 -0.00013 -0.00042 -0.00055 2.10856 A7 2.10471 0.00005 -0.00017 0.00109 0.00091 2.10562 A8 2.10568 0.00001 0.00006 -0.00108 -0.00102 2.10466 A9 2.07083 -0.00007 0.00011 -0.00014 -0.00003 2.07079 A10 1.95786 0.00004 0.00000 0.00024 0.00024 1.95810 A11 1.89806 -0.00005 0.00039 -0.00030 0.00009 1.89815 A12 1.93202 0.00002 -0.00010 -0.00094 -0.00103 1.93098 A13 1.90688 -0.00010 0.00026 0.00109 0.00135 1.90822 A14 1.91733 -0.00001 -0.00031 -0.00061 -0.00093 1.91641 A15 1.84821 0.00010 -0.00024 0.00057 0.00033 1.84854 A16 1.95643 -0.00003 0.00009 0.00065 0.00074 1.95717 A17 1.91290 -0.00001 0.00005 0.00071 0.00076 1.91366 A18 1.91869 0.00000 -0.00014 -0.00134 -0.00148 1.91721 A19 1.93147 0.00002 0.00005 0.00087 0.00091 1.93238 A20 1.88988 -0.00002 -0.00007 -0.00107 -0.00114 1.88874 A21 1.85142 0.00005 0.00002 0.00010 0.00012 1.85154 A22 2.10524 -0.00005 -0.00025 -0.00011 -0.00036 2.10488 A23 2.10617 0.00003 0.00007 -0.00027 -0.00019 2.10598 A24 2.06886 0.00002 0.00016 0.00035 0.00051 2.06937 A25 2.54815 -0.00001 -0.00006 -0.00675 -0.00681 2.54134 A26 1.93140 -0.00021 -0.00008 -0.00034 -0.00044 1.93096 A27 2.31097 0.00021 -0.00003 0.00041 0.00039 2.31136 A28 2.03972 0.00000 0.00012 0.00001 0.00014 2.03986 A29 1.92159 0.00034 0.00005 0.00183 0.00195 1.92355 A30 2.32632 -0.00018 0.00013 0.00006 0.00016 2.32647 A31 2.03451 -0.00017 -0.00021 -0.00195 -0.00220 2.03231 A32 1.93881 -0.00023 0.00041 -0.00248 -0.00206 1.93675 A33 1.90949 0.00018 0.00009 0.00215 0.00227 1.91175 A34 1.90815 0.00015 -0.00056 0.00228 0.00170 1.90985 A35 1.91700 -0.00007 0.00005 -0.00134 -0.00135 1.91565 A36 1.91545 0.00010 0.00007 -0.00009 -0.00004 1.91542 A37 1.87375 -0.00013 -0.00009 -0.00041 -0.00044 1.87331 A38 1.81422 0.00015 -0.00016 0.00007 -0.00010 1.81412 A39 1.78736 0.00035 0.00112 0.00802 0.00874 1.79610 A40 2.46627 -0.00024 -0.00240 -0.02380 -0.02618 2.44009 A41 1.81786 -0.00019 -0.00002 -0.00181 -0.00195 1.81591 D1 0.23415 -0.00009 0.00059 -0.00332 -0.00273 0.23142 D2 -2.92473 -0.00005 -0.00052 -0.00417 -0.00470 -2.92943 D3 -2.94351 0.00001 0.00060 -0.00127 -0.00067 -2.94418 D4 0.18079 0.00005 -0.00050 -0.00213 -0.00263 0.17816 D5 0.02564 0.00009 0.00026 0.00353 0.00379 0.02943 D6 3.08410 0.00013 0.00006 0.00312 0.00318 3.08727 D7 -3.07913 -0.00001 0.00024 0.00143 0.00167 -3.07746 D8 -0.02068 0.00003 0.00004 0.00102 0.00106 -0.01962 D9 0.03911 -0.00001 -0.00099 -0.00048 -0.00147 0.03764 D10 3.11241 -0.00003 -0.00094 -0.00290 -0.00384 3.10858 D11 -3.08479 -0.00004 0.00014 0.00039 0.00053 -3.08425 D12 -0.01148 -0.00006 0.00020 -0.00203 -0.00184 -0.01332 D13 -0.51622 0.00007 0.00061 0.00367 0.00427 -0.51195 D14 1.59497 -0.00007 0.00119 0.00499 0.00618 1.60115 D15 -2.66469 0.00004 0.00109 0.00497 0.00606 -2.65863 D16 2.69231 0.00009 0.00056 0.00608 0.00664 2.69895 D17 -1.47968 -0.00005 0.00114 0.00741 0.00855 -1.47113 D18 0.54384 0.00005 0.00104 0.00739 0.00843 0.55227 D19 0.71459 -0.00007 0.00030 -0.00338 -0.00307 0.71152 D20 2.86640 -0.00008 0.00046 -0.00130 -0.00084 2.86556 D21 -1.38831 -0.00002 0.00044 -0.00155 -0.00111 -1.38942 D22 -1.39150 0.00003 -0.00036 -0.00390 -0.00427 -1.39577 D23 0.76030 0.00003 -0.00020 -0.00183 -0.00203 0.75827 D24 2.78878 0.00008 -0.00023 -0.00207 -0.00230 2.78648 D25 2.87131 -0.00002 -0.00005 -0.00486 -0.00491 2.86640 D26 -1.26007 -0.00003 0.00011 -0.00279 -0.00268 -1.26275 D27 0.76841 0.00003 0.00009 -0.00303 -0.00294 0.76547 D28 -2.12278 0.00001 0.01390 0.00430 0.01820 -2.10457 D29 0.01946 -0.00004 0.01431 0.00509 0.01940 0.03886 D30 2.08356 -0.00005 0.01394 0.00524 0.01919 2.10275 D31 -0.50268 -0.00001 -0.00063 -0.00030 -0.00093 -0.50361 D32 2.72031 -0.00005 -0.00043 0.00013 -0.00030 2.72000 D33 -2.64400 0.00001 -0.00080 -0.00231 -0.00310 -2.64710 D34 0.57899 -0.00003 -0.00059 -0.00188 -0.00247 0.57651 D35 1.61686 -0.00005 -0.00081 -0.00228 -0.00309 1.61377 D36 -1.44334 -0.00009 -0.00060 -0.00186 -0.00246 -1.44580 D37 1.24125 0.00000 -0.01243 -0.00467 -0.01711 1.22414 D38 -2.72982 -0.00009 -0.01385 -0.02769 -0.04152 -2.77135 D39 0.00513 -0.00021 -0.00042 -0.00312 -0.00359 0.00154 D40 -3.09185 -0.00001 0.00043 -0.00125 -0.00089 -3.09275 D41 3.09350 -0.00011 -0.00020 -0.00109 -0.00128 3.09222 D42 -0.00349 0.00008 0.00066 0.00079 0.00142 -0.00206 D43 -0.20926 0.00009 -0.00012 0.00126 0.00118 -0.20808 D44 2.97638 0.00000 -0.00030 -0.00044 -0.00075 2.97564 D45 2.84727 0.00003 -0.00151 -0.02382 -0.02553 2.82175 D46 0.20126 0.00021 0.00080 0.00339 0.00422 0.20548 D47 -0.33062 -0.00013 -0.00220 -0.02531 -0.02768 -0.35830 D48 -2.97664 0.00005 0.00012 0.00190 0.00207 -2.97456 D49 -1.73948 -0.00017 0.00127 -0.00281 -0.00156 -1.74104 D50 2.41128 0.00004 0.00067 -0.00026 0.00040 2.41168 D51 0.32945 0.00004 0.00061 0.00085 0.00146 0.33091 D52 -0.56179 0.00010 0.00006 0.02222 0.02219 -0.53960 D53 1.74239 0.00014 -0.00111 0.00129 0.00023 1.74262 D54 1.56878 -0.00003 0.00026 0.02055 0.02071 1.58949 D55 -2.41023 0.00002 -0.00092 -0.00037 -0.00125 -2.41148 D56 -2.63158 -0.00013 0.00031 0.01865 0.01881 -2.61277 D57 -0.32740 -0.00009 -0.00087 -0.00228 -0.00315 -0.33055 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.077897 0.001800 NO RMS Displacement 0.013935 0.001200 NO Predicted change in Energy=-1.176324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436131 1.323182 -0.054954 2 6 0 -2.806098 0.698250 1.219754 3 6 0 -2.522552 -0.593103 1.457822 4 6 0 -1.772933 -1.418154 0.436997 5 6 0 -2.029960 -0.935573 -1.003393 6 6 0 -2.052365 0.573053 -1.103435 7 1 0 -2.509450 2.405040 -0.144854 8 1 0 -3.298243 1.308713 1.973508 9 1 0 -2.770084 -1.046922 2.415203 10 1 0 -0.694572 -1.357361 0.655124 11 1 0 -1.272650 -1.357378 -1.673940 12 1 0 -1.826785 1.034359 -2.062933 13 1 0 -2.038556 -2.478504 0.526564 14 1 0 -3.001552 -1.319431 -1.359439 15 6 0 2.872885 1.270432 -0.381547 16 6 0 1.652960 0.745498 -0.319553 17 6 0 3.112724 -0.911514 -0.051203 18 1 0 3.266080 -1.139920 1.017641 19 1 0 3.440607 -1.743371 -0.679894 20 8 0 3.837519 0.268499 -0.395782 21 8 0 1.728505 -0.644901 -0.286450 22 1 0 3.224484 2.286869 -0.461205 23 1 0 0.661989 1.172878 -0.328548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467071 0.000000 3 C 2.442972 1.343379 0.000000 4 C 2.863000 2.481794 1.511529 0.000000 5 C 2.483241 2.866034 2.533281 1.540671 0.000000 6 C 1.345095 2.445607 2.853249 2.532965 1.512106 7 H 1.088060 2.205286 3.399648 3.936727 3.482341 8 H 2.204111 1.087665 2.117671 3.481843 3.937931 9 H 3.439563 2.115660 1.088027 2.246202 3.499569 10 H 3.274530 3.000481 2.137738 1.101879 2.170678 11 H 3.340689 3.866592 3.457500 2.170261 1.095934 12 H 2.118183 3.442101 3.940615 3.502480 2.246005 13 H 3.866400 3.340868 2.157830 1.096777 2.172896 14 H 3.000798 3.280469 2.948551 2.178631 1.103679 15 C 5.319313 5.928103 5.997231 5.429746 5.412120 16 C 4.138163 4.717510 4.731365 4.121954 4.105793 17 C 5.981945 6.264115 5.842506 4.936059 5.230148 18 H 6.303375 6.347524 5.831040 5.079982 5.672246 19 H 6.658103 6.970760 6.438339 5.341742 5.539340 20 O 6.370808 6.850715 6.680472 5.917389 6.020489 21 O 4.612063 4.963399 4.595285 3.658054 3.837259 22 H 5.756413 6.458889 6.708601 6.285550 6.187672 23 H 3.113806 3.827550 4.055997 3.637080 3.485337 6 7 8 9 10 6 C 0.000000 7 H 2.117541 0.000000 8 H 3.400144 2.512286 0.000000 9 H 3.939575 4.305562 2.454192 0.000000 10 H 2.943235 4.253165 3.952870 2.738978 0.000000 11 H 2.158703 4.245417 4.951257 4.365751 2.399732 12 H 1.088268 2.454349 4.305034 5.027449 3.793424 13 H 3.459637 4.951923 4.245405 2.480225 1.754930 14 H 2.132602 3.948299 4.254844 3.791538 3.063015 15 C 5.026485 5.505715 6.605344 6.710815 4.550466 16 C 3.791259 4.484447 5.485412 5.500453 3.298927 17 C 5.476247 6.528181 7.080209 6.380355 3.897844 18 H 5.976546 6.875674 7.071055 6.196540 3.983148 19 H 5.976449 7.273153 7.859252 6.974048 4.362451 20 O 5.940056 6.701626 7.590433 7.300164 4.928253 21 O 4.055349 5.223260 5.847410 5.262875 2.695452 22 H 5.585227 5.743870 7.030688 7.437925 5.466773 23 H 2.885820 3.407344 4.582723 4.922887 3.034796 11 12 13 14 15 11 H 0.000000 12 H 2.485717 0.000000 13 H 2.585682 4.369273 0.000000 14 H 1.757684 2.723106 2.414088 0.000000 15 C 5.075542 4.996968 6.245113 6.494050 0.000000 16 C 3.849110 3.902749 4.973670 5.197094 1.329517 17 C 4.697188 5.677344 5.415253 6.265960 2.219806 18 H 5.281285 6.336774 5.492916 6.705666 2.814627 19 H 4.832381 6.113428 5.658373 6.491758 3.081287 20 O 5.512802 5.954014 6.551718 7.086823 1.390896 21 O 3.382260 4.314614 4.267767 4.896911 2.233193 22 H 5.914007 5.445148 7.168267 7.250914 1.078476 23 H 3.457615 3.036655 4.621337 4.549272 2.213682 16 17 18 19 20 16 C 0.000000 17 C 2.224547 0.000000 18 H 2.818695 1.103682 0.000000 19 H 3.085449 1.093044 1.810038 0.000000 20 O 2.237328 1.427057 2.075560 2.070236 0.000000 21 O 1.392843 1.429156 2.076014 2.071890 2.300912 22 H 2.205805 3.226491 3.732506 4.041951 2.110429 23 H 1.079240 3.229197 3.733973 4.043349 3.302486 21 22 23 21 O 0.000000 22 H 3.296023 0.000000 23 H 2.107973 2.797312 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 -2.411651 1.414884 -0.004944 2 6 0 -2.933410 0.582377 1.084550 3 6 0 -2.707820 -0.741787 1.103734 4 6 0 -1.870401 -1.396284 0.028986 5 6 0 -1.956878 -0.645845 -1.313784 6 6 0 -1.933011 0.854907 -1.130382 7 1 0 -2.449440 2.496923 0.102932 8 1 0 -3.490740 1.064225 1.884688 9 1 0 -3.069185 -1.353102 1.928058 10 1 0 -0.821277 -1.423529 0.364745 11 1 0 -1.140758 -0.969274 -1.969842 12 1 0 -1.593054 1.474916 -1.957633 13 1 0 -2.168886 -2.442452 -0.110151 14 1 0 -2.892340 -0.915035 -1.833934 15 6 0 2.898528 1.193161 0.214002 16 6 0 1.667241 0.719171 0.050045 17 6 0 3.049816 -1.020601 0.151487 18 1 0 3.079875 -1.448497 1.168402 19 1 0 3.425063 -1.735767 -0.585039 20 8 0 3.835294 0.170159 0.111405 21 8 0 1.706264 -0.655459 -0.171045 22 1 0 3.280340 2.190658 0.363439 23 1 0 0.693447 1.183434 0.019290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1552870 0.4652819 0.4405913 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 570.8454072143 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000248 -0.000498 0.000549 Ang= 0.09 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=164757679. 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) = -500.532620698 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 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 -0.000056984 -0.000103959 -0.000418542 2 6 0.000130063 0.000004141 0.000296765 3 6 0.000019775 0.000266747 -0.000015137 4 6 -0.000334858 -0.000469032 0.000105146 5 6 -0.000038778 -0.000126542 -0.000073693 6 6 -0.000120934 0.000131898 0.000086716 7 1 0.000022711 0.000012109 0.000090436 8 1 -0.000066962 -0.000016874 -0.000026717 9 1 0.000052444 -0.000091831 -0.000032478 10 1 0.000245572 0.000163116 -0.000025932 11 1 0.000063045 0.000078164 0.000052384 12 1 0.000133262 -0.000048602 0.000005915 13 1 0.000016025 0.000088680 -0.000079009 14 1 -0.000015460 0.000052109 0.000040859 15 6 0.000250722 0.000325787 -0.000158175 16 6 -0.000594252 -0.000333440 0.000132339 17 6 -0.000194132 0.000362335 -0.000452981 18 1 0.000002634 0.000020267 0.000189158 19 1 0.000039500 -0.000156649 -0.000055071 20 8 -0.000324569 -0.000397985 0.000284037 21 8 0.000565558 0.000212046 0.000084758 22 1 0.000053517 -0.000078302 0.000008674 23 1 0.000152102 0.000105819 -0.000039449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594252 RMS 0.000201966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000439797 RMS 0.000093642 Search for a local minimum. Step number 41 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 DE= -1.26D-05 DEPred=-1.18D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.4142D-01 2.5690D-01 Trust test= 1.07D+00 RLast= 8.56D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 ITU= 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00039 0.00112 0.00215 0.00268 0.00322 Eigenvalues --- 0.00466 0.00952 0.01196 0.01666 0.01930 Eigenvalues --- 0.01985 0.02205 0.02366 0.02443 0.03064 Eigenvalues --- 0.03219 0.03792 0.04288 0.05031 0.05804 Eigenvalues --- 0.06600 0.06814 0.07661 0.08127 0.09396 Eigenvalues --- 0.09852 0.11246 0.11867 0.12269 0.13463 Eigenvalues --- 0.15862 0.15927 0.15985 0.16072 0.16130 Eigenvalues --- 0.18627 0.20677 0.21824 0.22332 0.23806 Eigenvalues --- 0.27826 0.30060 0.31220 0.31978 0.32381 Eigenvalues --- 0.32850 0.33145 0.33659 0.34233 0.34662 Eigenvalues --- 0.34971 0.35086 0.35115 0.35139 0.35153 Eigenvalues --- 0.36901 0.37585 0.40011 0.41673 0.43907 Eigenvalues --- 0.53557 0.54814 0.56534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 RFO step: Lambda=-2.39153196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02043 0.07295 -0.09339 Iteration 1 RMS(Cart)= 0.01136446 RMS(Int)= 0.00004801 Iteration 2 RMS(Cart)= 0.00015838 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77236 0.00020 -0.00002 0.00064 0.00062 2.77298 R2 2.54186 -0.00011 -0.00009 -0.00029 -0.00038 2.54149 R3 2.05614 0.00000 -0.00001 0.00003 0.00002 2.05615 R4 2.53862 -0.00003 0.00006 0.00002 0.00008 2.53870 R5 2.05539 0.00000 0.00001 -0.00001 0.00000 2.05539 R6 2.85638 0.00002 -0.00009 0.00021 0.00012 2.85650 R7 2.05607 0.00000 0.00001 0.00009 0.00009 2.05617 R8 2.91145 -0.00002 0.00003 -0.00014 -0.00011 2.91134 R9 2.08225 0.00020 -0.00005 0.00002 -0.00003 2.08222 R10 2.07261 -0.00010 0.00003 -0.00028 -0.00025 2.07236 R11 2.85747 0.00000 -0.00009 0.00043 0.00034 2.85780 R12 2.07102 -0.00002 -0.00003 -0.00021 -0.00024 2.07078 R13 2.08565 -0.00002 0.00009 -0.00022 -0.00013 2.08552 R14 2.05653 0.00000 -0.00003 -0.00002 -0.00005 2.05648 R15 5.09367 -0.00003 0.00344 -0.00088 0.00256 5.09622 R16 2.51242 0.00028 0.00002 0.00010 0.00011 2.51253 R17 2.62841 -0.00001 0.00021 -0.00012 0.00008 2.62849 R18 2.03802 -0.00006 0.00004 0.00000 0.00004 2.03806 R19 2.63209 -0.00004 -0.00011 -0.00043 -0.00054 2.63155 R20 2.03947 -0.00010 -0.00012 -0.00025 -0.00037 2.03910 R21 2.08566 0.00018 -0.00020 0.00038 0.00018 2.08584 R22 2.06555 0.00016 -0.00013 0.00058 0.00045 2.06600 R23 2.69675 -0.00044 0.00025 -0.00094 -0.00069 2.69606 R24 2.70071 -0.00039 -0.00002 -0.00078 -0.00079 2.69992 A1 2.10793 0.00004 0.00002 0.00018 0.00020 2.10813 A2 2.06956 -0.00010 0.00002 -0.00036 -0.00034 2.06922 A3 2.10519 0.00006 -0.00004 0.00028 0.00024 2.10543 A4 2.10625 -0.00007 0.00010 -0.00035 -0.00025 2.10600 A5 2.06822 0.00004 0.00000 0.00048 0.00048 2.06869 A6 2.10856 0.00004 -0.00011 -0.00014 -0.00025 2.10831 A7 2.10562 0.00003 -0.00012 0.00017 0.00005 2.10567 A8 2.10466 0.00010 0.00003 0.00028 0.00030 2.10497 A9 2.07079 -0.00013 0.00009 -0.00053 -0.00044 2.07035 A10 1.95810 0.00003 0.00001 -0.00052 -0.00052 1.95758 A11 1.89815 -0.00005 0.00031 -0.00074 -0.00043 1.89773 A12 1.93098 0.00006 -0.00010 0.00096 0.00086 1.93184 A13 1.90822 -0.00007 0.00023 -0.00064 -0.00041 1.90781 A14 1.91641 -0.00003 -0.00027 -0.00024 -0.00051 1.91590 A15 1.84854 0.00007 -0.00018 0.00126 0.00108 1.84962 A16 1.95717 0.00001 0.00009 -0.00049 -0.00041 1.95676 A17 1.91366 -0.00002 0.00006 0.00004 0.00009 1.91376 A18 1.91721 0.00002 -0.00015 -0.00001 -0.00015 1.91705 A19 1.93238 -0.00004 0.00006 -0.00049 -0.00044 1.93194 A20 1.88874 -0.00001 -0.00008 0.00000 -0.00008 1.88866 A21 1.85154 0.00005 0.00002 0.00104 0.00106 1.85261 A22 2.10488 0.00000 -0.00021 -0.00064 -0.00085 2.10403 A23 2.10598 0.00007 0.00005 0.00050 0.00056 2.10653 A24 2.06937 -0.00006 0.00014 0.00024 0.00038 2.06975 A25 2.54134 0.00008 -0.00019 0.00593 0.00575 2.54709 A26 1.93096 -0.00016 -0.00007 -0.00052 -0.00060 1.93036 A27 2.31136 0.00016 -0.00002 0.00044 0.00042 2.31178 A28 2.03986 0.00000 0.00010 0.00013 0.00023 2.04010 A29 1.92355 -0.00019 0.00008 -0.00024 -0.00015 1.92340 A30 2.32647 -0.00007 0.00011 -0.00104 -0.00094 2.32553 A31 2.03231 0.00025 -0.00021 0.00121 0.00099 2.03330 A32 1.93675 0.00001 0.00029 -0.00119 -0.00090 1.93585 A33 1.91175 -0.00002 0.00012 0.00019 0.00032 1.91207 A34 1.90985 -0.00007 -0.00041 0.00002 -0.00040 1.90945 A35 1.91565 0.00001 0.00001 0.00084 0.00085 1.91650 A36 1.91542 0.00002 0.00006 0.00053 0.00058 1.91600 A37 1.87331 0.00005 -0.00008 -0.00036 -0.00043 1.87288 A38 1.81412 0.00015 -0.00013 0.00099 0.00086 1.81499 A39 1.79610 0.00001 0.00107 0.00446 0.00546 1.80156 A40 2.44009 -0.00020 -0.00245 -0.00682 -0.00926 2.43083 A41 1.81591 0.00016 -0.00006 0.00079 0.00072 1.81663 D1 0.23142 -0.00006 0.00041 -0.00048 -0.00007 0.23135 D2 -2.92943 -0.00001 -0.00051 -0.00071 -0.00122 -2.93065 D3 -2.94418 0.00002 0.00047 0.00301 0.00347 -2.94071 D4 0.17816 0.00007 -0.00046 0.00278 0.00232 0.18048 D5 0.02943 0.00006 0.00029 0.00341 0.00369 0.03313 D6 3.08727 0.00010 0.00011 0.00484 0.00495 3.09223 D7 -3.07746 -0.00002 0.00023 -0.00014 0.00009 -3.07737 D8 -0.01962 0.00002 0.00005 0.00130 0.00135 -0.01827 D9 0.03764 0.00000 -0.00082 -0.00120 -0.00202 0.03562 D10 3.10858 0.00001 -0.00083 -0.00261 -0.00343 3.10514 D11 -3.08425 -0.00004 0.00012 -0.00097 -0.00085 -3.08510 D12 -0.01332 -0.00004 0.00012 -0.00238 -0.00227 -0.01558 D13 -0.51195 0.00005 0.00057 0.00000 0.00058 -0.51137 D14 1.60115 -0.00006 0.00108 -0.00164 -0.00056 1.60059 D15 -2.65863 0.00003 0.00099 -0.00002 0.00097 -2.65766 D16 2.69895 0.00003 0.00058 0.00136 0.00194 2.70089 D17 -1.47113 -0.00007 0.00109 -0.00029 0.00080 -1.47034 D18 0.55227 0.00001 0.00100 0.00133 0.00233 0.55460 D19 0.71152 -0.00004 0.00018 0.00266 0.00284 0.71436 D20 2.86556 -0.00010 0.00035 0.00171 0.00206 2.86762 D21 -1.38942 -0.00004 0.00033 0.00298 0.00331 -1.38611 D22 -1.39577 0.00006 -0.00038 0.00437 0.00399 -1.39178 D23 0.75827 0.00000 -0.00020 0.00342 0.00321 0.76148 D24 2.78648 0.00006 -0.00023 0.00469 0.00446 2.79094 D25 2.86640 0.00004 -0.00014 0.00336 0.00322 2.86962 D26 -1.26275 -0.00002 0.00003 0.00241 0.00244 -1.26031 D27 0.76547 0.00003 0.00001 0.00368 0.00369 0.76915 D28 -2.10457 0.00006 0.01145 0.01107 0.02251 -2.08206 D29 0.03886 0.00001 0.01180 0.00955 0.02135 0.06020 D30 2.10275 -0.00002 0.01150 0.00963 0.02113 2.12388 D31 -0.50361 -0.00001 -0.00052 -0.00448 -0.00500 -0.50862 D32 2.72000 -0.00006 -0.00035 -0.00590 -0.00625 2.71376 D33 -2.64710 0.00004 -0.00070 -0.00382 -0.00452 -2.65162 D34 0.57651 -0.00001 -0.00052 -0.00523 -0.00576 0.57075 D35 1.61377 0.00001 -0.00071 -0.00480 -0.00551 1.60826 D36 -1.44580 -0.00004 -0.00053 -0.00622 -0.00675 -1.45255 D37 1.22414 -0.00001 -0.01025 -0.00271 -0.01295 1.21119 D38 -2.77135 0.00008 -0.01188 -0.00230 -0.01419 -2.78554 D39 0.00154 -0.00007 -0.00041 -0.00114 -0.00156 -0.00002 D40 -3.09275 -0.00006 0.00033 0.00076 0.00107 -3.09167 D41 3.09222 0.00001 -0.00018 0.00001 -0.00017 3.09205 D42 -0.00206 0.00002 0.00055 0.00191 0.00246 0.00040 D43 -0.20808 0.00009 -0.00007 0.00185 0.00179 -0.20629 D44 2.97564 0.00002 -0.00025 0.00088 0.00063 2.97626 D45 2.82175 -0.00011 -0.00172 -0.00469 -0.00645 2.81530 D46 0.20548 0.00001 0.00073 -0.00010 0.00063 0.20611 D47 -0.35830 -0.00012 -0.00231 -0.00630 -0.00864 -0.36694 D48 -2.97456 0.00000 0.00013 -0.00171 -0.00156 -2.97613 D49 -1.74104 0.00000 0.00098 -0.00185 -0.00087 -1.74191 D50 2.41168 0.00000 0.00054 -0.00104 -0.00050 2.41118 D51 0.33091 -0.00006 0.00051 -0.00193 -0.00142 0.32949 D52 -0.53960 -0.00006 0.00050 -0.00002 0.00047 -0.53913 D53 1.74262 -0.00002 -0.00088 0.00135 0.00048 1.74310 D54 1.58949 -0.00007 0.00063 -0.00115 -0.00054 1.58895 D55 -2.41148 -0.00003 -0.00076 0.00022 -0.00052 -2.41200 D56 -2.61277 -0.00003 0.00063 -0.00005 0.00055 -2.61222 D57 -0.33055 0.00001 -0.00075 0.00132 0.00057 -0.32999 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.038626 0.001800 NO RMS Displacement 0.011428 0.001200 NO Predicted change in Energy=-4.670619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429213 1.320065 -0.059899 2 6 0 -2.793914 0.699770 1.218961 3 6 0 -2.513565 -0.592051 1.458505 4 6 0 -1.775373 -1.423095 0.434123 5 6 0 -2.041799 -0.942626 -1.005201 6 6 0 -2.054455 0.566065 -1.108606 7 1 0 -2.496060 2.402261 -0.150881 8 1 0 -3.278313 1.313921 1.974733 9 1 0 -2.753911 -1.042101 2.419546 10 1 0 -0.695128 -1.365224 0.643476 11 1 0 -1.293090 -1.370796 -1.681146 12 1 0 -1.828415 1.024072 -2.069546 13 1 0 -2.044613 -2.482064 0.527556 14 1 0 -3.019350 -1.320281 -1.351220 15 6 0 2.874511 1.276709 -0.369797 16 6 0 1.653254 0.753557 -0.318698 17 6 0 3.107895 -0.908154 -0.051016 18 1 0 3.252896 -1.144277 1.017416 19 1 0 3.438690 -1.737176 -0.682330 20 8 0 3.836958 0.272592 -0.382312 21 8 0 1.726344 -0.636862 -0.293926 22 1 0 3.228812 2.292858 -0.440980 23 1 0 0.663661 1.183476 -0.333275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467397 0.000000 3 C 2.443125 1.343421 0.000000 4 C 2.862952 2.481925 1.511595 0.000000 5 C 2.482632 2.865316 2.532847 1.540612 0.000000 6 C 1.344896 2.445862 2.853432 2.532717 1.512284 7 H 1.088068 2.205370 3.399461 3.936364 3.482023 8 H 2.204708 1.087665 2.117561 3.481891 3.937128 9 H 3.439899 2.115921 1.088077 2.246019 3.499413 10 H 3.273006 3.000048 2.137471 1.101864 2.170310 11 H 3.340651 3.866566 3.457371 2.170183 1.095809 12 H 2.118313 3.442620 3.940613 3.501399 2.246389 13 H 3.866421 3.341191 2.158409 1.096648 2.172377 14 H 2.997866 3.276775 2.946301 2.178416 1.103611 15 C 5.312947 5.915070 5.988849 5.436603 5.431326 16 C 4.129703 4.705803 4.725620 4.130379 4.123317 17 C 5.968636 6.247369 5.829184 4.934251 5.237462 18 H 6.286489 6.324953 5.809611 5.069660 5.671458 19 H 6.645783 6.956936 6.428361 5.341495 5.547190 20 O 6.361293 6.834838 6.668235 5.919474 6.035274 21 O 4.599237 4.950570 4.588011 3.661999 3.846857 22 H 5.753676 6.447213 6.701166 6.294122 6.210156 23 H 3.107935 3.820763 4.056813 3.651300 3.505896 6 7 8 9 10 6 C 0.000000 7 H 2.117514 0.000000 8 H 3.400602 2.512894 0.000000 9 H 3.939961 4.305486 2.454322 0.000000 10 H 2.940653 4.250682 3.952583 2.738142 0.000000 11 H 2.158451 4.245563 4.951189 4.365515 2.400303 12 H 1.088241 2.454878 4.306089 5.027679 3.788609 13 H 3.459511 4.951839 4.245685 2.481174 1.755528 14 H 2.132648 3.946133 4.250652 3.790319 3.063141 15 C 5.034437 5.491614 6.584486 6.696003 4.555092 16 C 3.795551 4.468019 5.467558 5.490489 3.306041 17 C 5.471899 6.509465 7.058678 6.362577 3.892842 18 H 5.967680 6.855169 7.043854 6.169127 3.971844 19 H 5.971706 7.255248 7.841384 6.960824 4.357128 20 O 5.943263 6.685519 7.567504 7.281372 4.926915 21 O 4.050330 5.204365 5.830863 5.253554 2.696806 22 H 5.598253 5.733261 7.009755 7.422771 5.473109 23 H 2.893179 3.391539 4.569800 4.920469 3.048971 11 12 13 14 15 11 H 0.000000 12 H 2.484516 0.000000 13 H 2.584197 4.368600 0.000000 14 H 1.758231 2.725859 2.414466 0.000000 15 C 5.108602 5.007044 6.255510 6.514994 0.000000 16 C 3.879443 3.906490 4.985941 5.215374 1.329575 17 C 4.715934 5.672312 5.418513 6.277222 2.220297 18 H 5.291459 6.328569 5.485731 6.706898 2.815796 19 H 4.849908 6.106656 5.664389 6.505958 3.082122 20 O 5.541217 5.958853 6.558115 7.105278 1.390939 21 O 3.402943 4.306720 4.277818 4.909841 2.232890 22 H 5.950459 5.462379 7.179621 7.274808 1.078497 23 H 3.488543 3.041461 4.638099 4.568323 2.213117 16 17 18 19 20 16 C 0.000000 17 C 2.224617 0.000000 18 H 2.818834 1.103778 0.000000 19 H 3.086059 1.093279 1.809747 0.000000 20 O 2.236948 1.426692 2.075544 2.070699 0.000000 21 O 1.392558 1.428737 2.075440 2.072119 2.299915 22 H 2.206079 3.226945 3.733818 4.042706 2.110631 23 H 1.079045 3.229376 3.734560 4.043864 3.301807 21 22 23 21 O 0.000000 22 H 3.295799 0.000000 23 H 2.108192 2.796843 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 -2.401758 1.416369 -0.016250 2 6 0 -2.917542 0.597839 1.087032 3 6 0 -2.697922 -0.727148 1.117981 4 6 0 -1.875661 -1.397247 0.041053 5 6 0 -1.973518 -0.659951 -1.308134 6 6 0 -1.936111 0.842480 -1.139891 7 1 0 -2.430537 2.499597 0.082144 8 1 0 -3.464308 1.090551 1.887842 9 1 0 -3.051596 -1.327934 1.953374 10 1 0 -0.823014 -1.425182 0.365487 11 1 0 -1.167837 -0.995550 -1.970742 12 1 0 -1.596462 1.451710 -1.975203 13 1 0 -2.180580 -2.443113 -0.084745 14 1 0 -2.917665 -0.927055 -1.813305 15 6 0 2.901687 1.192242 0.208788 16 6 0 1.668930 0.723108 0.041482 17 6 0 3.043105 -1.022825 0.152287 18 1 0 3.066402 -1.449244 1.170103 19 1 0 3.418304 -1.741886 -0.580814 20 8 0 3.833714 0.164144 0.113648 21 8 0 1.703080 -0.651879 -0.176378 22 1 0 3.287652 2.188304 0.357274 23 1 0 0.698034 1.192490 0.004336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489619 0.4658316 0.4413099 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 570.8836570415 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004181 -0.000853 0.000727 Ang= 0.50 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=164757679. 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) = -500.532626418 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 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 -0.000027900 0.000037534 -0.000072110 2 6 0.000101406 -0.000040110 0.000136060 3 6 0.000052626 0.000183463 -0.000005935 4 6 -0.000321529 -0.000232745 -0.000006106 5 6 0.000078455 0.000038112 -0.000035329 6 6 -0.000136147 -0.000073756 0.000031863 7 1 0.000004466 0.000020940 0.000077282 8 1 -0.000026969 0.000024016 -0.000044177 9 1 -0.000031401 -0.000060131 -0.000068830 10 1 0.000271525 0.000087845 -0.000009287 11 1 0.000047859 -0.000010096 -0.000017446 12 1 0.000027969 -0.000040922 -0.000014854 13 1 0.000010765 0.000031617 0.000024316 14 1 -0.000000252 0.000006117 0.000003509 15 6 0.000191365 0.000127305 -0.000013052 16 6 -0.000349116 -0.000119555 -0.000055628 17 6 -0.000172116 0.000289856 -0.000245016 18 1 0.000058300 0.000051447 0.000176575 19 1 -0.000011340 0.000003220 -0.000078105 20 8 0.000007388 -0.000248135 0.000139282 21 8 0.000179901 0.000007519 0.000054469 22 1 0.000059291 -0.000112189 0.000011808 23 1 -0.000014546 0.000028646 0.000010710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349116 RMS 0.000115255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000296872 RMS 0.000066429 Search for a local minimum. Step number 42 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 DE= -5.72D-06 DEPred=-4.67D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.3784D-01 1.4910D-01 Trust test= 1.22D+00 RLast= 4.97D-02 DXMaxT set to 1.49D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 ITU= -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00030 0.00103 0.00224 0.00263 0.00311 Eigenvalues --- 0.00559 0.01043 0.01237 0.01643 0.01907 Eigenvalues --- 0.01982 0.02203 0.02325 0.02441 0.02917 Eigenvalues --- 0.03175 0.03679 0.04193 0.05031 0.05729 Eigenvalues --- 0.06626 0.06897 0.07736 0.08495 0.09393 Eigenvalues --- 0.09867 0.11223 0.11876 0.12541 0.13515 Eigenvalues --- 0.15593 0.15922 0.15983 0.15990 0.16157 Eigenvalues --- 0.18657 0.20836 0.21912 0.22922 0.25016 Eigenvalues --- 0.27803 0.30333 0.31227 0.32258 0.32479 Eigenvalues --- 0.32915 0.33121 0.33707 0.34088 0.34765 Eigenvalues --- 0.34937 0.35088 0.35113 0.35140 0.35153 Eigenvalues --- 0.36907 0.37611 0.38417 0.41555 0.43836 Eigenvalues --- 0.53959 0.55025 0.56108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 RFO step: Lambda=-1.25544589D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26201 -0.10842 -0.14188 -0.01172 Iteration 1 RMS(Cart)= 0.01722778 RMS(Int)= 0.00011838 Iteration 2 RMS(Cart)= 0.00025973 RMS(Int)= 0.00003164 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77298 0.00001 0.00010 -0.00018 -0.00009 2.77289 R2 2.54149 0.00007 -0.00012 0.00022 0.00010 2.54158 R3 2.05615 0.00001 0.00001 0.00010 0.00010 2.05625 R4 2.53870 -0.00005 0.00006 -0.00014 -0.00008 2.53861 R5 2.05539 -0.00001 -0.00001 -0.00004 -0.00005 2.05534 R6 2.85650 0.00001 0.00001 0.00011 0.00011 2.85661 R7 2.05617 -0.00003 0.00005 -0.00008 -0.00003 2.05614 R8 2.91134 -0.00001 0.00003 0.00015 0.00018 2.91152 R9 2.08222 0.00022 -0.00019 0.00088 0.00069 2.08291 R10 2.07236 -0.00003 0.00000 -0.00003 -0.00003 2.07233 R11 2.85780 -0.00004 0.00023 0.00012 0.00034 2.85815 R12 2.07078 0.00005 -0.00009 0.00020 0.00012 2.07089 R13 2.08552 0.00000 -0.00007 -0.00009 -0.00016 2.08537 R14 2.05648 0.00000 -0.00002 0.00002 0.00000 2.05648 R15 5.09622 -0.00004 0.00295 -0.01510 -0.01216 5.08407 R16 2.51253 0.00030 -0.00006 0.00064 0.00056 2.51309 R17 2.62849 -0.00001 -0.00003 -0.00009 -0.00016 2.62834 R18 2.03806 -0.00009 0.00004 -0.00032 -0.00028 2.03778 R19 2.63155 -0.00002 -0.00028 0.00002 -0.00023 2.63132 R20 2.03910 0.00002 -0.00010 0.00019 0.00009 2.03919 R21 2.08584 0.00017 -0.00005 0.00078 0.00074 2.08657 R22 2.06600 0.00004 0.00010 0.00029 0.00038 2.06638 R23 2.69606 -0.00029 0.00009 -0.00099 -0.00090 2.69516 R24 2.69992 -0.00017 0.00018 -0.00034 -0.00014 2.69978 A1 2.10813 -0.00002 0.00012 -0.00001 0.00011 2.10823 A2 2.06922 -0.00006 -0.00007 -0.00041 -0.00048 2.06874 A3 2.10543 0.00009 -0.00001 0.00043 0.00042 2.10586 A4 2.10600 -0.00003 -0.00002 -0.00015 -0.00017 2.10583 A5 2.06869 -0.00003 0.00017 -0.00021 -0.00004 2.06865 A6 2.10831 0.00006 -0.00016 0.00041 0.00024 2.10855 A7 2.10567 0.00005 0.00014 0.00080 0.00094 2.10661 A8 2.10497 0.00004 -0.00007 0.00003 -0.00004 2.10493 A9 2.07035 -0.00009 -0.00011 -0.00070 -0.00081 2.06954 A10 1.95758 0.00000 -0.00010 0.00022 0.00012 1.95770 A11 1.89773 -0.00003 -0.00006 -0.00023 -0.00029 1.89744 A12 1.93184 0.00001 0.00006 -0.00029 -0.00023 1.93162 A13 1.90781 -0.00001 0.00012 0.00022 0.00035 1.90816 A14 1.91590 0.00001 -0.00031 0.00028 -0.00003 1.91587 A15 1.84962 0.00001 0.00031 -0.00023 0.00008 1.84970 A16 1.95676 -0.00002 0.00002 0.00052 0.00053 1.95729 A17 1.91376 0.00001 0.00015 0.00021 0.00036 1.91411 A18 1.91705 0.00000 -0.00028 -0.00050 -0.00078 1.91627 A19 1.93194 0.00002 0.00003 0.00018 0.00021 1.93215 A20 1.88866 -0.00001 -0.00020 -0.00049 -0.00069 1.88797 A21 1.85261 0.00001 0.00030 0.00003 0.00033 1.85293 A22 2.10403 0.00004 -0.00030 0.00069 0.00039 2.10442 A23 2.10653 0.00003 0.00012 0.00002 0.00014 2.10668 A24 2.06975 -0.00007 0.00019 -0.00055 -0.00036 2.06939 A25 2.54709 0.00010 0.00045 0.00360 0.00405 2.55114 A26 1.93036 0.00001 -0.00023 0.00025 0.00001 1.93037 A27 2.31178 0.00009 0.00017 0.00047 0.00064 2.31242 A28 2.04010 -0.00010 0.00009 -0.00070 -0.00060 2.03950 A29 1.92340 -0.00015 0.00027 -0.00060 -0.00029 1.92311 A30 2.32553 0.00006 -0.00021 0.00028 0.00006 2.32559 A31 2.03330 0.00010 -0.00010 0.00039 0.00026 2.03356 A32 1.93585 0.00006 -0.00051 0.00019 -0.00032 1.93553 A33 1.91207 -0.00010 0.00044 -0.00075 -0.00029 1.91178 A34 1.90945 -0.00001 0.00010 0.00032 0.00042 1.90987 A35 1.91650 -0.00008 0.00002 -0.00026 -0.00028 1.91622 A36 1.91600 -0.00007 0.00015 -0.00001 0.00014 1.91614 A37 1.87288 0.00019 -0.00019 0.00052 0.00036 1.87324 A38 1.81499 -0.00005 0.00019 -0.00004 0.00015 1.81513 A39 1.80156 0.00007 0.00289 0.00521 0.00786 1.80942 A40 2.43083 -0.00011 -0.00669 -0.01387 -0.02052 2.41031 A41 1.81663 0.00001 -0.00011 0.00020 0.00002 1.81665 D1 0.23135 -0.00002 -0.00038 -0.00144 -0.00182 0.22952 D2 -2.93065 0.00001 -0.00109 0.00140 0.00031 -2.93034 D3 -2.94071 0.00000 0.00087 -0.00079 0.00007 -2.94064 D4 0.18048 0.00003 0.00015 0.00205 0.00220 0.18268 D5 0.03313 -0.00001 0.00158 -0.00084 0.00074 0.03386 D6 3.09223 0.00002 0.00179 0.00144 0.00324 3.09546 D7 -3.07737 -0.00002 0.00030 -0.00149 -0.00118 -3.07855 D8 -0.01827 0.00000 0.00052 0.00080 0.00132 -0.01695 D9 0.03562 0.00002 -0.00085 0.00124 0.00038 0.03601 D10 3.10514 0.00003 -0.00158 0.00338 0.00180 3.10694 D11 -3.08510 -0.00002 -0.00013 -0.00166 -0.00179 -3.08689 D12 -0.01558 0.00000 -0.00086 0.00048 -0.00038 -0.01596 D13 -0.51137 0.00000 0.00087 0.00105 0.00192 -0.50945 D14 1.60059 -0.00003 0.00092 0.00131 0.00223 1.60282 D15 -2.65766 -0.00002 0.00129 0.00074 0.00203 -2.65563 D16 2.70089 -0.00001 0.00158 -0.00108 0.00050 2.70139 D17 -1.47034 -0.00004 0.00164 -0.00082 0.00082 -1.46952 D18 0.55460 -0.00004 0.00201 -0.00139 0.00062 0.55521 D19 0.71436 -0.00005 0.00030 -0.00323 -0.00293 0.71143 D20 2.86762 -0.00003 0.00046 -0.00249 -0.00203 2.86559 D21 -1.38611 -0.00002 0.00074 -0.00262 -0.00187 -1.38798 D22 -1.39178 -0.00001 0.00035 -0.00323 -0.00288 -1.39466 D23 0.76148 0.00001 0.00051 -0.00249 -0.00198 0.75950 D24 2.79094 0.00002 0.00079 -0.00262 -0.00182 2.78912 D25 2.86962 -0.00003 0.00008 -0.00324 -0.00316 2.86646 D26 -1.26031 -0.00001 0.00024 -0.00250 -0.00226 -1.26257 D27 0.76915 0.00000 0.00052 -0.00263 -0.00210 0.76705 D28 -2.08206 0.00001 0.01008 0.02019 0.03027 -2.05179 D29 0.06020 -0.00001 0.01000 0.02045 0.03046 0.09066 D30 2.12388 0.00000 0.00988 0.02077 0.03065 2.15453 D31 -0.50862 0.00004 -0.00152 0.00297 0.00145 -0.50716 D32 2.71376 0.00001 -0.00173 0.00071 -0.00102 2.71274 D33 -2.65162 0.00003 -0.00174 0.00220 0.00046 -2.65116 D34 0.57075 -0.00001 -0.00195 -0.00006 -0.00201 0.56874 D35 1.60826 0.00002 -0.00200 0.00235 0.00035 1.60861 D36 -1.45255 -0.00002 -0.00221 0.00008 -0.00212 -1.45467 D37 1.21119 0.00001 -0.00727 -0.01912 -0.02638 1.18480 D38 -2.78554 0.00002 -0.01148 -0.02797 -0.03945 -2.82499 D39 -0.00002 0.00000 -0.00100 -0.00023 -0.00126 -0.00128 D40 -3.09167 -0.00005 0.00019 -0.00221 -0.00207 -3.09375 D41 3.09205 0.00003 -0.00026 0.00047 0.00022 3.09226 D42 0.00040 -0.00002 0.00093 -0.00151 -0.00060 -0.00020 D43 -0.20629 0.00003 0.00064 0.00069 0.00135 -0.20494 D44 2.97626 0.00000 0.00002 0.00008 0.00009 2.97635 D45 2.81530 -0.00010 -0.00576 -0.01443 -0.02032 2.79498 D46 0.20611 -0.00003 0.00089 -0.00037 0.00054 0.20665 D47 -0.36694 -0.00007 -0.00673 -0.01281 -0.01966 -0.38659 D48 -2.97613 0.00001 -0.00008 0.00124 0.00120 -2.97493 D49 -1.74191 -0.00005 -0.00034 -0.00109 -0.00145 -1.74337 D50 2.41118 -0.00002 0.00000 -0.00068 -0.00069 2.41049 D51 0.32949 -0.00001 -0.00009 -0.00083 -0.00091 0.32857 D52 -0.53913 -0.00005 0.00354 0.00776 0.01124 -0.52789 D53 1.74310 -0.00002 0.00005 0.00020 0.00028 1.74339 D54 1.58895 -0.00002 0.00307 0.00821 0.01121 1.60016 D55 -2.41200 0.00000 -0.00042 0.00064 0.00025 -2.41175 D56 -2.61222 -0.00004 0.00306 0.00819 0.01116 -2.60106 D57 -0.32999 -0.00001 -0.00042 0.00063 0.00020 -0.32979 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.066401 0.001800 NO RMS Displacement 0.017366 0.001200 NO Predicted change in Energy=-3.807108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419259 1.318267 -0.062372 2 6 0 -2.770263 0.701773 1.222094 3 6 0 -2.493531 -0.591151 1.459642 4 6 0 -1.772964 -1.428402 0.427704 5 6 0 -2.052690 -0.947801 -1.009154 6 6 0 -2.060370 0.560984 -1.114325 7 1 0 -2.481673 2.400763 -0.153576 8 1 0 -3.243175 1.319102 1.982501 9 1 0 -2.724984 -1.039080 2.423834 10 1 0 -0.689711 -1.377775 0.624956 11 1 0 -1.313657 -1.380102 -1.693168 12 1 0 -1.841718 1.016573 -2.078120 13 1 0 -2.048590 -2.485305 0.525615 14 1 0 -3.035924 -1.321108 -1.343319 15 6 0 2.870999 1.281586 -0.357403 16 6 0 1.648178 0.759492 -0.331233 17 6 0 3.096053 -0.904320 -0.041964 18 1 0 3.220669 -1.145108 1.028400 19 1 0 3.438611 -1.731157 -0.670215 20 8 0 3.832434 0.276542 -0.354063 21 8 0 1.719730 -0.630947 -0.310431 22 1 0 3.228242 2.297245 -0.417829 23 1 0 0.659414 1.190572 -0.362091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467352 0.000000 3 C 2.442932 1.343377 0.000000 4 C 2.863925 2.482601 1.511655 0.000000 5 C 2.483110 2.866090 2.533079 1.540709 0.000000 6 C 1.344948 2.445941 2.853130 2.533400 1.512466 7 H 1.088123 2.205067 3.399142 3.937342 3.482660 8 H 2.204618 1.087639 2.117644 3.482484 3.937778 9 H 3.439734 2.115844 1.088061 2.245540 3.499388 10 H 3.276035 3.001632 2.137579 1.102229 2.170923 11 H 3.341115 3.867126 3.457565 2.170575 1.095870 12 H 2.118446 3.442777 3.940228 3.501684 2.246323 13 H 3.866560 3.341162 2.158286 1.096632 2.172430 14 H 2.997899 3.277799 2.946797 2.177867 1.103528 15 C 5.298605 5.886835 5.965481 5.433858 5.444048 16 C 4.114434 4.683885 4.710119 4.131232 4.131689 17 C 5.946342 6.212169 5.796235 4.919611 5.238979 18 H 6.250343 6.272141 5.757162 5.037604 5.656754 19 H 6.631976 6.931819 6.405171 5.334567 5.557240 20 O 6.344600 6.801523 6.637789 5.910878 6.046722 21 O 4.581725 4.927963 4.570154 3.657826 3.849645 22 H 5.742736 6.420042 6.678803 6.293443 6.226414 23 H 3.095863 3.809364 4.053925 3.660501 3.513807 6 7 8 9 10 6 C 0.000000 7 H 2.117858 0.000000 8 H 3.400603 2.512509 0.000000 9 H 3.939605 4.305202 2.454449 0.000000 10 H 2.943228 4.253774 3.954270 2.737337 0.000000 11 H 2.158809 4.246122 4.951695 4.365530 2.400628 12 H 1.088242 2.455483 4.306303 5.027272 3.790336 13 H 3.459685 4.952023 4.245358 2.480385 1.755860 14 H 2.132232 3.946519 4.251439 3.790470 3.063011 15 C 5.040892 5.472220 6.546730 6.666017 4.551470 16 C 3.795519 4.447584 5.439840 5.472641 3.308766 17 C 5.466788 6.484370 7.016258 6.323195 3.873106 18 H 5.949066 6.818135 6.983116 6.108131 3.938016 19 H 5.974106 7.238055 7.809434 6.931235 4.341128 20 O 5.948449 6.664867 7.524009 7.242052 4.913761 21 O 4.044267 5.183402 5.804365 5.234335 2.690373 22 H 5.609734 5.716963 6.971197 7.392361 5.472068 23 H 2.891273 3.372606 4.554540 4.918016 3.064443 11 12 13 14 15 11 H 0.000000 12 H 2.484168 0.000000 13 H 2.585460 4.368683 0.000000 14 H 1.758431 2.725952 2.413110 0.000000 15 C 5.136165 5.024022 6.258717 6.529761 0.000000 16 C 3.899384 3.911148 4.992894 5.224369 1.329871 17 C 4.732693 5.676033 5.411933 6.282387 2.219985 18 H 5.293606 6.320687 5.460221 6.693353 2.816302 19 H 4.873779 6.116707 5.666404 6.522333 3.081664 20 O 5.569554 5.976289 6.556530 7.120777 1.390857 21 O 3.416816 4.303831 4.282272 4.915224 2.232803 22 H 5.981489 5.486454 7.183859 7.293064 1.078349 23 H 3.503304 3.038205 4.651170 4.574589 2.213461 16 17 18 19 20 16 C 0.000000 17 C 2.224475 0.000000 18 H 2.819366 1.104168 0.000000 19 H 3.086081 1.093483 1.810040 0.000000 20 O 2.237127 1.426218 2.075222 2.070243 0.000000 21 O 1.392435 1.428661 2.075969 2.072308 2.299774 22 H 2.206532 3.226262 3.733822 4.041779 2.110060 23 H 1.079090 3.229282 3.734821 4.044178 3.302056 21 22 23 21 O 0.000000 22 H 3.295671 0.000000 23 H 2.108286 2.797625 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 -2.389634 1.417510 -0.019689 2 6 0 -2.889720 0.609122 1.098142 3 6 0 -2.675478 -0.716565 1.134405 4 6 0 -1.874917 -1.398949 0.048792 5 6 0 -1.989784 -0.669925 -1.303655 6 6 0 -1.944317 0.833667 -1.146501 7 1 0 -2.411942 2.501529 0.072059 8 1 0 -3.421906 1.109692 1.903851 9 1 0 -3.018614 -1.310224 1.979216 10 1 0 -0.817143 -1.431670 0.356936 11 1 0 -1.195828 -1.013339 -1.976433 12 1 0 -1.613736 1.435382 -1.990850 13 1 0 -2.188658 -2.443557 -0.065055 14 1 0 -2.942861 -0.936263 -1.792001 15 6 0 2.899454 1.191122 0.202834 16 6 0 1.666467 0.728198 0.018437 17 6 0 3.029259 -1.024568 0.155912 18 1 0 3.034829 -1.448425 1.175472 19 1 0 3.412224 -1.747850 -0.569281 20 8 0 3.826856 0.157408 0.126404 21 8 0 1.696600 -0.647501 -0.194679 22 1 0 3.289275 2.185075 0.354276 23 1 0 0.698736 1.202726 -0.034058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1383939 0.4679283 0.4435717 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 571.1738439949 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002944 -0.001280 0.000568 Ang= 0.37 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=164757679. 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) = -500.532630358 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 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 0.000110629 0.000055718 -0.000090771 2 6 -0.000049762 -0.000143658 0.000002339 3 6 -0.000015132 0.000056029 0.000046449 4 6 -0.000017237 -0.000083649 0.000044754 5 6 -0.000022621 0.000111938 0.000042569 6 6 0.000037558 -0.000068247 0.000104998 7 1 -0.000008078 -0.000015356 0.000007781 8 1 0.000022340 0.000026393 0.000000866 9 1 -0.000005697 -0.000027625 -0.000018574 10 1 0.000034332 0.000107750 -0.000074846 11 1 -0.000001148 0.000020730 0.000001410 12 1 -0.000070799 -0.000027376 -0.000034178 13 1 0.000004829 0.000025294 0.000023176 14 1 -0.000014202 -0.000040437 -0.000076036 15 6 -0.000108662 -0.000014507 0.000103442 16 6 -0.000021271 0.000146928 -0.000143875 17 6 -0.000045174 -0.000101010 -0.000039770 18 1 -0.000034968 0.000077971 -0.000027326 19 1 -0.000097720 0.000058467 -0.000004457 20 8 0.000067930 -0.000066427 -0.000015800 21 8 0.000190112 -0.000087241 0.000123411 22 1 0.000027986 0.000009134 0.000004934 23 1 0.000016756 -0.000020818 0.000019505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190112 RMS 0.000066082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000222419 RMS 0.000041589 Search for a local minimum. Step number 43 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 DE= -3.94D-06 DEPred=-3.81D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 2.5075D-01 2.5077D-01 Trust test= 1.03D+00 RLast= 8.36D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 ITU= 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00033 0.00126 0.00202 0.00234 0.00305 Eigenvalues --- 0.00541 0.00989 0.01302 0.01598 0.01817 Eigenvalues --- 0.01979 0.02240 0.02329 0.02436 0.02629 Eigenvalues --- 0.03278 0.03707 0.04368 0.05006 0.05761 Eigenvalues --- 0.06658 0.06910 0.07809 0.08593 0.09413 Eigenvalues --- 0.09929 0.11445 0.12016 0.12345 0.13437 Eigenvalues --- 0.15521 0.15929 0.15973 0.15993 0.16198 Eigenvalues --- 0.18643 0.20705 0.22015 0.22825 0.25048 Eigenvalues --- 0.27828 0.30221 0.31230 0.32097 0.32416 Eigenvalues --- 0.32871 0.33134 0.33467 0.34119 0.34732 Eigenvalues --- 0.35080 0.35104 0.35129 0.35150 0.35820 Eigenvalues --- 0.36714 0.36901 0.37719 0.41642 0.44365 Eigenvalues --- 0.53696 0.55139 0.56351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-6.44605246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00943 0.26322 -0.34144 0.00838 0.06042 Iteration 1 RMS(Cart)= 0.00824875 RMS(Int)= 0.00003010 Iteration 2 RMS(Cart)= 0.00004797 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00006 0.00020 0.00012 0.00032 2.77322 R2 2.54158 -0.00006 -0.00004 -0.00011 -0.00015 2.54143 R3 2.05625 -0.00002 0.00001 -0.00002 -0.00001 2.05624 R4 2.53861 -0.00006 -0.00003 -0.00009 -0.00012 2.53850 R5 2.05534 0.00001 -0.00001 -0.00001 -0.00002 2.05532 R6 2.85661 -0.00002 0.00010 -0.00010 0.00000 2.85661 R7 2.05614 0.00000 0.00001 0.00002 0.00004 2.05617 R8 2.91152 0.00001 -0.00007 0.00008 0.00001 2.91153 R9 2.08291 0.00003 0.00010 -0.00007 0.00003 2.08294 R10 2.07233 -0.00002 -0.00011 -0.00007 -0.00018 2.07215 R11 2.85815 -0.00011 0.00010 -0.00017 -0.00007 2.85807 R12 2.07089 -0.00001 -0.00004 0.00006 0.00003 2.07092 R13 2.08537 0.00005 -0.00008 0.00008 0.00001 2.08537 R14 2.05648 0.00000 0.00001 0.00001 0.00001 2.05649 R15 5.08407 -0.00001 -0.00232 -0.01173 -0.01405 5.07002 R16 2.51309 -0.00003 0.00006 0.00010 0.00017 2.51326 R17 2.62834 0.00007 -0.00008 -0.00021 -0.00028 2.62806 R18 2.03778 0.00002 -0.00003 -0.00002 -0.00004 2.03774 R19 2.63132 0.00009 -0.00003 -0.00003 -0.00007 2.63125 R20 2.03919 -0.00002 -0.00003 -0.00009 -0.00012 2.03906 R21 2.08657 -0.00005 0.00021 -0.00004 0.00017 2.08675 R22 2.06638 -0.00007 0.00021 0.00001 0.00022 2.06661 R23 2.69516 -0.00003 -0.00045 0.00004 -0.00041 2.69475 R24 2.69978 -0.00018 -0.00035 -0.00019 -0.00055 2.69923 A1 2.10823 -0.00003 0.00002 -0.00010 -0.00008 2.10815 A2 2.06874 0.00000 -0.00011 0.00006 -0.00006 2.06868 A3 2.10586 0.00002 0.00012 0.00000 0.00012 2.10598 A4 2.10583 0.00002 -0.00015 -0.00010 -0.00025 2.10558 A5 2.06865 -0.00003 0.00011 -0.00004 0.00007 2.06872 A6 2.10855 0.00001 0.00004 0.00013 0.00017 2.10872 A7 2.10661 -0.00004 0.00005 -0.00034 -0.00029 2.10632 A8 2.10493 0.00005 0.00012 0.00029 0.00041 2.10534 A9 2.06954 -0.00001 -0.00018 0.00001 -0.00017 2.06937 A10 1.95770 0.00001 -0.00016 -0.00018 -0.00034 1.95737 A11 1.89744 0.00000 -0.00033 -0.00018 -0.00051 1.89693 A12 1.93162 -0.00002 0.00035 -0.00005 0.00030 1.93192 A13 1.90816 0.00001 -0.00033 -0.00048 -0.00081 1.90735 A14 1.91587 0.00000 0.00009 0.00038 0.00047 1.91634 A15 1.84970 0.00000 0.00039 0.00054 0.00093 1.85063 A16 1.95729 0.00000 -0.00020 -0.00046 -0.00066 1.95663 A17 1.91411 0.00002 -0.00005 -0.00005 -0.00010 1.91401 A18 1.91627 0.00002 0.00013 0.00064 0.00077 1.91705 A19 1.93215 -0.00002 -0.00020 -0.00021 -0.00041 1.93174 A20 1.88797 0.00001 0.00009 0.00026 0.00035 1.88832 A21 1.85293 -0.00002 0.00027 -0.00015 0.00012 1.85305 A22 2.10442 0.00003 -0.00007 0.00002 -0.00006 2.10436 A23 2.10668 0.00001 0.00013 0.00011 0.00024 2.10692 A24 2.06939 -0.00004 -0.00002 -0.00018 -0.00020 2.06919 A25 2.55114 0.00022 0.00210 0.00845 0.01055 2.56169 A26 1.93037 0.00001 -0.00009 -0.00003 -0.00012 1.93025 A27 2.31242 0.00002 0.00011 0.00022 0.00033 2.31275 A28 2.03950 -0.00003 -0.00001 -0.00019 -0.00020 2.03930 A29 1.92311 -0.00005 -0.00020 0.00015 -0.00007 1.92304 A30 2.32559 0.00004 -0.00033 0.00019 -0.00014 2.32545 A31 2.03356 0.00001 0.00053 -0.00031 0.00024 2.03380 A32 1.93553 0.00007 -0.00032 -0.00020 -0.00052 1.93501 A33 1.91178 -0.00002 -0.00012 0.00047 0.00035 1.91213 A34 1.90987 -0.00003 0.00007 -0.00014 -0.00007 1.90980 A35 1.91622 0.00002 0.00029 0.00030 0.00061 1.91683 A36 1.91614 -0.00009 0.00013 -0.00069 -0.00056 1.91558 A37 1.87324 0.00005 -0.00004 0.00027 0.00022 1.87345 A38 1.81513 -0.00004 0.00032 0.00030 0.00062 1.81576 A39 1.80942 0.00003 0.00039 0.00377 0.00427 1.81369 A40 2.41031 -0.00007 0.00032 -0.00489 -0.00458 2.40573 A41 1.81665 0.00003 0.00034 0.00015 0.00052 1.81717 D1 0.22952 0.00002 -0.00015 0.00136 0.00121 0.23074 D2 -2.93034 0.00001 0.00026 0.00036 0.00062 -2.92972 D3 -2.94064 0.00000 0.00068 -0.00007 0.00061 -2.94003 D4 0.18268 -0.00002 0.00109 -0.00107 0.00003 0.18271 D5 0.03386 -0.00002 0.00062 -0.00124 -0.00062 0.03324 D6 3.09546 -0.00004 0.00113 -0.00206 -0.00093 3.09454 D7 -3.07855 0.00001 -0.00023 0.00022 -0.00001 -3.07856 D8 -0.01695 -0.00001 0.00029 -0.00060 -0.00031 -0.01726 D9 0.03601 0.00000 0.00006 0.00022 0.00028 0.03629 D10 3.10694 0.00000 -0.00017 -0.00041 -0.00059 3.10635 D11 -3.08689 0.00002 -0.00036 0.00124 0.00088 -3.08601 D12 -0.01596 0.00002 -0.00060 0.00061 0.00002 -0.01594 D13 -0.50945 -0.00001 -0.00043 -0.00170 -0.00213 -0.51159 D14 1.60282 0.00000 -0.00117 -0.00254 -0.00371 1.59911 D15 -2.65563 -0.00001 -0.00069 -0.00203 -0.00272 -2.65835 D16 2.70139 -0.00001 -0.00021 -0.00109 -0.00130 2.70009 D17 -1.46952 0.00000 -0.00095 -0.00193 -0.00288 -1.47240 D18 0.55521 -0.00001 -0.00047 -0.00142 -0.00189 0.55332 D19 0.71143 0.00002 0.00080 0.00166 0.00247 0.71389 D20 2.86559 0.00000 0.00036 0.00104 0.00140 2.86699 D21 -1.38798 0.00000 0.00073 0.00120 0.00193 -1.38605 D22 -1.39466 0.00001 0.00154 0.00234 0.00388 -1.39078 D23 0.75950 -0.00001 0.00110 0.00171 0.00281 0.76232 D24 2.78912 -0.00001 0.00148 0.00187 0.00335 2.79246 D25 2.86646 0.00001 0.00121 0.00175 0.00296 2.86942 D26 -1.26257 -0.00001 0.00077 0.00112 0.00190 -1.26067 D27 0.76705 -0.00001 0.00114 0.00128 0.00243 0.76948 D28 -2.05179 -0.00001 -0.00199 0.00708 0.00509 -2.04670 D29 0.09066 0.00001 -0.00260 0.00644 0.00384 0.09450 D30 2.15453 0.00001 -0.00246 0.00694 0.00449 2.15901 D31 -0.50716 0.00001 -0.00096 -0.00021 -0.00117 -0.50833 D32 2.71274 0.00002 -0.00147 0.00058 -0.00089 2.71185 D33 -2.65116 0.00000 -0.00060 0.00033 -0.00027 -2.65143 D34 0.56874 0.00002 -0.00111 0.00112 0.00001 0.56875 D35 1.60861 0.00004 -0.00087 0.00048 -0.00039 1.60823 D36 -1.45467 0.00005 -0.00138 0.00127 -0.00011 -1.45478 D37 1.18480 0.00004 0.00380 -0.00834 -0.00453 1.18028 D38 -2.82499 0.00007 0.00575 -0.00794 -0.00219 -2.82718 D39 -0.00128 0.00005 0.00003 -0.00029 -0.00025 -0.00153 D40 -3.09375 -0.00001 0.00011 -0.00117 -0.00104 -3.09478 D41 3.09226 0.00003 0.00014 -0.00031 -0.00016 3.09210 D42 -0.00020 -0.00003 0.00023 -0.00118 -0.00095 -0.00115 D43 -0.20494 -0.00002 0.00048 0.00152 0.00199 -0.20295 D44 2.97635 -0.00001 0.00038 0.00152 0.00190 2.97826 D45 2.79498 -0.00008 0.00058 -0.00423 -0.00359 2.79140 D46 0.20665 -0.00004 -0.00053 -0.00105 -0.00159 0.20506 D47 -0.38659 -0.00003 0.00049 -0.00350 -0.00296 -0.38955 D48 -2.97493 0.00001 -0.00062 -0.00033 -0.00096 -2.97589 D49 -1.74337 0.00003 -0.00080 -0.00236 -0.00316 -1.74652 D50 2.41049 -0.00005 -0.00052 -0.00262 -0.00313 2.40736 D51 0.32857 0.00001 -0.00081 -0.00211 -0.00293 0.32565 D52 -0.52789 -0.00003 -0.00133 0.00119 -0.00012 -0.52801 D53 1.74339 -0.00001 0.00069 0.00263 0.00331 1.74670 D54 1.60016 -0.00003 -0.00160 0.00041 -0.00116 1.59900 D55 -2.41175 0.00000 0.00042 0.00186 0.00226 -2.40949 D56 -2.60106 -0.00002 -0.00120 0.00054 -0.00062 -2.60168 D57 -0.32979 0.00001 0.00082 0.00199 0.00281 -0.32698 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.027786 0.001800 NO RMS Displacement 0.008258 0.001200 NO Predicted change in Energy=-1.691755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420178 1.316836 -0.063823 2 6 0 -2.763763 0.701017 1.223165 3 6 0 -2.485467 -0.591718 1.459560 4 6 0 -1.770474 -1.428800 0.423617 5 6 0 -2.061161 -0.949860 -1.011624 6 6 0 -2.068699 0.558828 -1.117655 7 1 0 -2.482639 2.399319 -0.155077 8 1 0 -3.231803 1.318842 1.986164 9 1 0 -2.710560 -1.039582 2.425308 10 1 0 -0.685962 -1.374393 0.612868 11 1 0 -1.326991 -1.382592 -1.700609 12 1 0 -1.856422 1.013517 -2.083307 13 1 0 -2.042868 -2.486148 0.524649 14 1 0 -3.046823 -1.323153 -1.338593 15 6 0 2.875829 1.282835 -0.352752 16 6 0 1.651314 0.764156 -0.334571 17 6 0 3.092601 -0.903960 -0.035880 18 1 0 3.210090 -1.147462 1.034770 19 1 0 3.435930 -1.731133 -0.663472 20 8 0 3.834175 0.275104 -0.341426 21 8 0 1.718918 -0.626413 -0.311925 22 1 0 3.236659 2.297283 -0.411799 23 1 0 0.664113 1.198116 -0.372107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467522 0.000000 3 C 2.442855 1.343315 0.000000 4 C 2.863256 2.482342 1.511655 0.000000 5 C 2.482968 2.865890 2.532796 1.540715 0.000000 6 C 1.344869 2.445969 2.852979 2.532810 1.512428 7 H 1.088117 2.205179 3.399024 3.936568 3.482573 8 H 2.204810 1.087629 2.117680 3.482323 3.937530 9 H 3.439884 2.116049 1.088080 2.245444 3.498896 10 H 3.272328 2.999507 2.137214 1.102244 2.170341 11 H 3.340814 3.867065 3.457487 2.170518 1.095884 12 H 2.118523 3.442917 3.940099 3.500995 2.246167 13 H 3.866697 3.341501 2.158429 1.096535 2.172706 14 H 2.997876 3.277192 2.946146 2.178443 1.103533 15 C 5.303992 5.884473 5.961705 5.435425 5.458289 16 C 4.117743 4.682247 4.708530 4.134313 4.144723 17 C 5.943353 6.201463 5.783483 4.912849 5.245517 18 H 6.243364 6.256140 5.738350 5.025801 5.657991 19 H 6.629004 6.921773 6.392846 5.327270 5.563237 20 O 6.346590 6.794272 6.628183 5.907679 6.058440 21 O 4.579289 4.920671 4.562479 3.655230 3.857875 22 H 5.751710 6.420765 6.677651 6.297062 6.242645 23 H 3.101933 3.813441 4.059355 3.668934 3.528442 6 7 8 9 10 6 C 0.000000 7 H 2.117855 0.000000 8 H 3.400606 2.512686 0.000000 9 H 3.939478 4.305389 2.454934 0.000000 10 H 2.940071 4.249552 3.952311 2.737889 0.000000 11 H 2.158490 4.245827 4.951601 4.365216 2.400659 12 H 1.088250 2.455742 4.306448 5.027164 3.787011 13 H 3.459726 4.952092 4.245885 2.480095 1.756409 14 H 2.132461 3.946620 4.250689 3.789516 3.063411 15 C 5.055455 5.477116 6.540260 6.657251 4.547488 16 C 3.807083 4.449218 5.434917 5.467756 3.306644 17 C 5.472569 6.481447 7.001971 6.304960 3.862605 18 H 5.950628 6.811942 6.963174 6.082708 3.925394 19 H 5.979227 7.235231 7.796255 6.913621 4.329700 20 O 5.960450 6.667020 7.512331 7.226118 4.905421 21 O 4.049697 5.180033 5.794383 5.223355 2.682940 22 H 5.627369 5.725965 6.967681 7.386018 5.469744 23 H 2.903928 3.375210 4.555676 4.921508 3.067683 11 12 13 14 15 11 H 0.000000 12 H 2.483564 0.000000 13 H 2.584973 4.368506 0.000000 14 H 1.758525 2.726110 2.414985 0.000000 15 C 5.156056 5.045944 6.258486 6.545293 0.000000 16 C 3.917255 3.927400 4.994969 5.238073 1.329961 17 C 4.746915 5.688717 5.402828 6.290096 2.220241 18 H 5.303083 6.329437 5.444802 6.694227 2.818385 19 H 4.886978 6.128460 5.656757 6.530568 3.081277 20 O 5.588646 5.996857 6.550895 7.134206 1.390711 21 O 3.431882 4.313956 4.278960 4.924610 2.232787 22 H 6.002450 5.511938 7.185509 7.310858 1.078327 23 H 3.519867 3.052111 4.658939 4.589328 2.213423 16 17 18 19 20 16 C 0.000000 17 C 2.224665 0.000000 18 H 2.821198 1.104259 0.000000 19 H 3.085369 1.093601 1.809890 0.000000 20 O 2.236985 1.426002 2.075353 2.070580 0.000000 21 O 1.392396 1.428368 2.075734 2.071744 2.299547 22 H 2.206753 3.226457 3.736246 4.041186 2.109784 23 H 1.079025 3.229446 3.736715 4.043311 3.301846 21 22 23 21 O 0.000000 22 H 3.295680 0.000000 23 H 2.108350 2.797809 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 -2.390302 1.417032 -0.017599 2 6 0 -2.881019 0.609165 1.104973 3 6 0 -2.665409 -0.716261 1.140379 4 6 0 -1.872572 -1.398243 0.048862 5 6 0 -2.001319 -0.671165 -1.303390 6 6 0 -1.954839 0.832523 -1.147818 7 1 0 -2.412132 2.501094 0.073682 8 1 0 -3.406688 1.110059 1.914735 9 1 0 -3.000688 -1.309951 1.988341 10 1 0 -0.811954 -1.426130 0.347615 11 1 0 -1.213289 -1.014461 -1.983183 12 1 0 -1.632118 1.433500 -1.995736 13 1 0 -2.183987 -2.443918 -0.060559 14 1 0 -2.958697 -0.938520 -1.782695 15 6 0 2.904368 1.190530 0.200354 16 6 0 1.670071 0.732678 0.011467 17 6 0 3.025012 -1.025958 0.154544 18 1 0 3.025512 -1.451780 1.173398 19 1 0 3.406854 -1.750137 -0.570524 20 8 0 3.827331 0.152657 0.129387 21 8 0 1.695213 -0.643379 -0.199724 22 1 0 3.298204 2.182843 0.352001 23 1 0 0.704684 1.211359 -0.044996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1345204 0.4678009 0.4436604 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 571.1156421004 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000773 0.000115 Ang= 0.09 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=164757679. 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) = -500.532632621 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0094 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 0.000018175 0.000072245 0.000043974 2 6 0.000011218 -0.000047893 -0.000065911 3 6 0.000023899 -0.000038721 0.000084242 4 6 -0.000031472 0.000044234 -0.000029150 5 6 0.000069371 0.000113796 0.000064024 6 6 0.000034511 -0.000096446 0.000008103 7 1 -0.000006336 -0.000009583 0.000002893 8 1 0.000003492 0.000028130 -0.000005038 9 1 -0.000037011 0.000006888 -0.000023200 10 1 0.000013480 0.000015336 -0.000056115 11 1 -0.000022055 -0.000013068 -0.000005466 12 1 -0.000056819 0.000001878 -0.000013957 13 1 0.000013794 -0.000019929 0.000021086 14 1 -0.000014171 -0.000052788 -0.000040045 15 6 -0.000270926 -0.000080286 0.000116800 16 6 0.000116323 0.000220794 -0.000142496 17 6 -0.000027976 -0.000337458 0.000099341 18 1 0.000000405 0.000121457 -0.000070846 19 1 -0.000030376 0.000121734 0.000005191 20 8 0.000240985 -0.000038725 -0.000093232 21 8 -0.000022501 0.000006199 0.000065069 22 1 0.000010775 0.000026090 0.000019494 23 1 -0.000036785 -0.000043884 0.000015240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337458 RMS 0.000084247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000169334 RMS 0.000036659 Search for a local minimum. Step number 44 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 DE= -2.26D-06 DEPred=-1.69D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 4.2171D-01 7.5907D-02 Trust test= 1.34D+00 RLast= 2.53D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 ITU= -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00112 0.00189 0.00224 0.00338 Eigenvalues --- 0.00548 0.00905 0.01341 0.01669 0.01916 Eigenvalues --- 0.01983 0.02199 0.02328 0.02429 0.02548 Eigenvalues --- 0.03260 0.03775 0.04362 0.05013 0.05861 Eigenvalues --- 0.06655 0.06955 0.07830 0.08259 0.09434 Eigenvalues --- 0.09882 0.11610 0.11916 0.12483 0.13330 Eigenvalues --- 0.15811 0.15918 0.15994 0.16011 0.16362 Eigenvalues --- 0.18622 0.20842 0.22035 0.22932 0.25314 Eigenvalues --- 0.27849 0.30123 0.31245 0.32151 0.32475 Eigenvalues --- 0.32894 0.33174 0.33661 0.34349 0.34844 Eigenvalues --- 0.35076 0.35106 0.35127 0.35152 0.35493 Eigenvalues --- 0.36974 0.37552 0.38987 0.42437 0.45746 Eigenvalues --- 0.53940 0.55402 0.58334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.83149955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31696 -0.13947 -0.34713 0.09411 0.07554 Iteration 1 RMS(Cart)= 0.00639075 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77322 -0.00002 0.00001 0.00015 0.00017 2.77338 R2 2.54143 0.00002 0.00004 -0.00007 -0.00003 2.54141 R3 2.05624 -0.00001 0.00001 -0.00003 -0.00002 2.05623 R4 2.53850 0.00001 -0.00008 0.00002 -0.00006 2.53844 R5 2.05532 0.00001 -0.00001 0.00002 0.00001 2.05533 R6 2.85661 0.00001 0.00001 0.00011 0.00011 2.85673 R7 2.05617 -0.00002 -0.00002 0.00002 0.00000 2.05617 R8 2.91153 -0.00002 0.00002 -0.00010 -0.00008 2.91145 R9 2.08294 -0.00001 0.00022 -0.00030 -0.00008 2.08286 R10 2.07215 0.00002 -0.00005 0.00004 -0.00001 2.07214 R11 2.85807 -0.00006 -0.00009 0.00008 -0.00001 2.85806 R12 2.07092 -0.00001 0.00008 -0.00006 0.00002 2.07094 R13 2.08537 0.00004 0.00002 0.00001 0.00003 2.08540 R14 2.05649 0.00000 0.00001 0.00002 0.00003 2.05652 R15 5.07002 -0.00003 -0.00797 -0.01043 -0.01840 5.05162 R16 2.51326 -0.00013 0.00018 -0.00024 -0.00006 2.51321 R17 2.62806 0.00017 -0.00009 0.00035 0.00026 2.62833 R18 2.03774 0.00003 -0.00008 0.00011 0.00003 2.03778 R19 2.63125 0.00005 0.00009 0.00016 0.00025 2.63149 R20 2.03906 0.00002 0.00003 -0.00003 0.00000 2.03907 R21 2.08675 -0.00010 0.00019 -0.00012 0.00006 2.08681 R22 2.06661 -0.00010 0.00006 -0.00024 -0.00017 2.06643 R23 2.69475 0.00007 -0.00029 0.00003 -0.00027 2.69449 R24 2.69923 0.00002 -0.00026 0.00000 -0.00027 2.69896 A1 2.10815 -0.00003 -0.00007 -0.00002 -0.00009 2.10806 A2 2.06868 0.00001 -0.00005 0.00000 -0.00005 2.06863 A3 2.10598 0.00002 0.00011 0.00003 0.00014 2.10612 A4 2.10558 0.00004 -0.00008 0.00008 -0.00001 2.10558 A5 2.06872 -0.00005 -0.00009 -0.00009 -0.00018 2.06855 A6 2.10872 0.00001 0.00018 0.00001 0.00019 2.10892 A7 2.10632 -0.00004 0.00000 -0.00003 -0.00003 2.10629 A8 2.10534 0.00001 0.00015 -0.00001 0.00014 2.10547 A9 2.06937 0.00003 -0.00012 0.00005 -0.00007 2.06930 A10 1.95737 0.00001 -0.00002 0.00006 0.00004 1.95741 A11 1.89693 0.00001 -0.00015 0.00005 -0.00010 1.89683 A12 1.93192 -0.00001 -0.00001 0.00005 0.00003 1.93195 A13 1.90735 0.00000 -0.00023 -0.00033 -0.00055 1.90679 A14 1.91634 0.00000 0.00030 0.00001 0.00031 1.91665 A15 1.85063 -0.00002 0.00010 0.00016 0.00026 1.85089 A16 1.95663 0.00002 -0.00010 0.00006 -0.00004 1.95659 A17 1.91401 0.00001 -0.00004 -0.00001 -0.00005 1.91396 A18 1.91705 -0.00002 0.00024 0.00003 0.00027 1.91732 A19 1.93174 0.00000 -0.00009 -0.00013 -0.00022 1.93152 A20 1.88832 0.00001 0.00009 0.00019 0.00027 1.88859 A21 1.85305 -0.00002 -0.00009 -0.00014 -0.00023 1.85282 A22 2.10436 0.00001 0.00022 -0.00001 0.00021 2.10457 A23 2.10692 -0.00001 0.00002 -0.00002 0.00000 2.10692 A24 2.06919 0.00000 -0.00023 -0.00001 -0.00024 2.06895 A25 2.56169 0.00009 0.00360 0.00104 0.00464 2.56633 A26 1.93025 0.00008 0.00010 -0.00008 0.00002 1.93027 A27 2.31275 -0.00004 0.00012 0.00005 0.00016 2.31291 A28 2.03930 -0.00004 -0.00022 0.00000 -0.00022 2.03908 A29 1.92304 -0.00002 -0.00020 -0.00012 -0.00033 1.92271 A30 2.32545 0.00007 0.00011 0.00023 0.00035 2.32580 A31 2.03380 -0.00004 0.00012 -0.00009 0.00003 2.03383 A32 1.93501 0.00006 0.00009 0.00033 0.00042 1.93544 A33 1.91213 -0.00005 -0.00017 -0.00020 -0.00038 1.91175 A34 1.90980 0.00002 -0.00001 0.00013 0.00013 1.90993 A35 1.91683 -0.00002 0.00010 -0.00015 -0.00004 1.91679 A36 1.91558 -0.00001 -0.00025 0.00023 -0.00002 1.91556 A37 1.87345 0.00000 0.00024 -0.00037 -0.00014 1.87331 A38 1.81576 -0.00009 0.00009 -0.00050 -0.00041 1.81534 A39 1.81369 -0.00001 0.00116 0.00076 0.00196 1.81565 A40 2.40573 -0.00002 -0.00154 -0.00530 -0.00685 2.39888 A41 1.81717 0.00003 0.00019 -0.00029 -0.00009 1.81709 D1 0.23074 0.00000 0.00028 -0.00045 -0.00017 0.23057 D2 -2.92972 0.00001 0.00081 -0.00021 0.00060 -2.92912 D3 -2.94003 -0.00001 -0.00033 -0.00024 -0.00057 -2.94059 D4 0.18271 -0.00001 0.00020 0.00000 0.00021 0.18291 D5 0.03324 -0.00002 -0.00098 0.00057 -0.00041 0.03284 D6 3.09454 -0.00003 -0.00080 -0.00003 -0.00083 3.09371 D7 -3.07856 0.00000 -0.00035 0.00036 0.00000 -3.07856 D8 -0.01726 -0.00001 -0.00017 -0.00025 -0.00042 -0.01768 D9 0.03629 0.00000 0.00061 -0.00002 0.00059 0.03688 D10 3.10635 0.00002 0.00101 0.00009 0.00110 3.10745 D11 -3.08601 0.00000 0.00007 -0.00026 -0.00019 -3.08620 D12 -0.01594 0.00001 0.00046 -0.00015 0.00031 -0.01563 D13 -0.51159 0.00000 -0.00076 0.00029 -0.00047 -0.51206 D14 1.59911 0.00001 -0.00115 -0.00005 -0.00120 1.59791 D15 -2.65835 -0.00001 -0.00112 0.00020 -0.00092 -2.65927 D16 2.70009 -0.00002 -0.00115 0.00018 -0.00097 2.69911 D17 -1.47240 0.00000 -0.00155 -0.00016 -0.00171 -1.47411 D18 0.55332 -0.00002 -0.00152 0.00010 -0.00143 0.55190 D19 0.71389 0.00000 0.00001 -0.00013 -0.00012 0.71378 D20 2.86699 0.00002 -0.00020 -0.00027 -0.00047 2.86652 D21 -1.38605 -0.00001 -0.00020 -0.00042 -0.00062 -1.38667 D22 -1.39078 -0.00002 0.00036 -0.00001 0.00035 -1.39043 D23 0.76232 0.00000 0.00015 -0.00015 0.00000 0.76232 D24 2.79246 -0.00003 0.00015 -0.00030 -0.00015 2.79231 D25 2.86942 0.00000 0.00020 -0.00002 0.00018 2.86960 D26 -1.26067 0.00002 -0.00001 -0.00016 -0.00017 -1.26084 D27 0.76948 -0.00001 -0.00001 -0.00032 -0.00032 0.76915 D28 -2.04670 0.00000 0.00179 -0.00028 0.00151 -2.04519 D29 0.09450 0.00001 0.00154 -0.00038 0.00115 0.09566 D30 2.15901 0.00001 0.00183 -0.00045 0.00138 2.16039 D31 -0.50833 0.00002 0.00081 -0.00029 0.00052 -0.50781 D32 2.71185 0.00003 0.00062 0.00030 0.00092 2.71277 D33 -2.65143 -0.00001 0.00100 -0.00021 0.00078 -2.65065 D34 0.56875 0.00001 0.00081 0.00037 0.00118 0.56994 D35 1.60823 0.00001 0.00111 -0.00009 0.00102 1.60924 D36 -1.45478 0.00003 0.00092 0.00050 0.00142 -1.45336 D37 1.18028 0.00001 -0.00263 0.00447 0.00184 1.18211 D38 -2.82718 0.00003 -0.00215 -0.00154 -0.00369 -2.83088 D39 -0.00153 0.00006 0.00023 0.00090 0.00114 -0.00040 D40 -3.09478 0.00001 -0.00081 0.00047 -0.00033 -3.09511 D41 3.09210 0.00003 0.00011 0.00001 0.00012 3.09222 D42 -0.00115 -0.00002 -0.00093 -0.00042 -0.00135 -0.00250 D43 -0.20295 -0.00005 0.00048 -0.00280 -0.00233 -0.20528 D44 2.97826 -0.00003 0.00057 -0.00207 -0.00150 2.97676 D45 2.79140 -0.00005 -0.00172 -0.00534 -0.00703 2.78436 D46 0.20506 -0.00004 -0.00083 0.00142 0.00058 0.20564 D47 -0.38955 0.00000 -0.00087 -0.00498 -0.00583 -0.39538 D48 -2.97589 0.00001 0.00002 0.00178 0.00179 -2.97410 D49 -1.74652 0.00002 -0.00099 0.00378 0.00279 -1.74373 D50 2.40736 -0.00001 -0.00106 0.00359 0.00253 2.40989 D51 0.32565 0.00001 -0.00096 0.00361 0.00265 0.32830 D52 -0.52801 -0.00006 0.00020 0.00219 0.00240 -0.52561 D53 1.74670 -0.00005 0.00100 -0.00353 -0.00254 1.74416 D54 1.59900 0.00002 0.00015 0.00283 0.00299 1.60199 D55 -2.40949 0.00003 0.00094 -0.00288 -0.00194 -2.41143 D56 -2.60168 -0.00001 0.00027 0.00257 0.00286 -2.59882 D57 -0.32698 0.00000 0.00107 -0.00315 -0.00208 -0.32905 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.024631 0.001800 NO RMS Displacement 0.006394 0.001200 NO Predicted change in Energy=-9.446745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420909 1.316418 -0.065388 2 6 0 -2.757662 0.701236 1.223810 3 6 0 -2.476900 -0.590993 1.459871 4 6 0 -1.765350 -1.427951 0.421373 5 6 0 -2.063195 -0.950734 -1.012931 6 6 0 -2.073574 0.557845 -1.120167 7 1 0 -2.485456 2.398714 -0.157298 8 1 0 -3.223309 1.319161 1.988196 9 1 0 -2.697745 -1.038715 2.426663 10 1 0 -0.680084 -1.371116 0.605277 11 1 0 -1.331176 -1.382655 -1.704726 12 1 0 -1.867154 1.011813 -2.087445 13 1 0 -2.035349 -2.485674 0.524804 14 1 0 -3.049468 -1.326162 -1.335629 15 6 0 2.876229 1.282413 -0.347414 16 6 0 1.650443 0.766597 -0.337455 17 6 0 3.086333 -0.905046 -0.033174 18 1 0 3.197056 -1.148521 1.038238 19 1 0 3.431472 -1.732782 -0.658870 20 8 0 3.832237 0.272295 -0.334136 21 8 0 1.715115 -0.624282 -0.317369 22 1 0 3.239944 2.296093 -0.402107 23 1 0 0.664324 1.202686 -0.378639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467611 0.000000 3 C 2.442901 1.343283 0.000000 4 C 2.863259 2.482343 1.511714 0.000000 5 C 2.483097 2.866059 2.532847 1.540673 0.000000 6 C 1.344854 2.445968 2.852910 2.532732 1.512421 7 H 1.088108 2.205217 3.399067 3.936594 3.482702 8 H 2.204781 1.087633 2.117769 3.482414 3.937646 9 H 3.440001 2.116099 1.088078 2.245452 3.498743 10 H 3.271559 2.998925 2.137164 1.102203 2.169864 11 H 3.340650 3.867012 3.457468 2.170450 1.095896 12 H 2.118523 3.442944 3.940079 3.500996 2.246019 13 H 3.866896 3.341668 2.158502 1.096529 2.172889 14 H 2.998637 3.278143 2.946714 2.178618 1.103547 15 C 5.304750 5.877690 5.952472 5.429674 5.461480 16 C 4.117309 4.676880 4.701956 4.130314 4.146877 17 C 5.938489 6.189703 5.768654 4.900904 5.242103 18 H 6.233414 6.238165 5.716851 5.008400 5.649482 19 H 6.625723 6.911895 6.379781 5.316653 5.561323 20 O 6.345412 6.785127 6.615810 5.898695 6.059099 21 O 4.575643 4.913040 4.553315 3.647637 3.855645 22 H 5.754859 6.415485 6.669672 6.292820 6.248061 23 H 3.103180 3.811729 4.057671 3.669275 3.532549 6 7 8 9 10 6 C 0.000000 7 H 2.117914 0.000000 8 H 3.400502 2.512569 0.000000 9 H 3.939364 4.305558 2.455209 0.000000 10 H 2.939364 4.248824 3.951968 2.738410 0.000000 11 H 2.158333 4.245662 4.951530 4.365109 2.400035 12 H 1.088266 2.455862 4.306329 5.027098 3.786586 13 H 3.459826 4.952283 4.246121 2.479824 1.756547 14 H 2.132669 3.947312 4.251561 3.789615 3.063187 15 C 5.061886 5.479958 6.531523 6.644721 4.538304 16 C 3.811104 4.449935 5.428392 5.459508 3.299987 17 C 5.472315 6.478817 6.988893 6.286829 3.848473 18 H 5.945581 6.804640 6.943556 6.057100 3.907585 19 H 5.980409 7.234007 7.785077 6.897067 4.316684 20 O 5.964728 6.668296 7.501326 7.209814 4.893296 21 O 4.049206 5.177733 5.786245 5.212945 2.673203 22 H 5.636540 5.731550 6.959999 7.374213 5.461672 23 H 2.908911 3.376475 4.552929 4.919055 3.065939 11 12 13 14 15 11 H 0.000000 12 H 2.483389 0.000000 13 H 2.585211 4.368587 0.000000 14 H 1.758394 2.725659 2.415392 0.000000 15 C 5.162087 5.059705 6.251627 6.549436 0.000000 16 C 3.921577 3.936506 4.990573 5.240720 1.329932 17 C 4.747271 5.694857 5.389003 6.286635 2.219879 18 H 5.299392 6.331126 5.424911 6.684749 2.816451 19 H 4.888683 6.135882 5.643940 6.528853 3.081671 20 O 5.592693 6.008663 6.540087 7.135539 1.390850 21 O 3.432168 4.317710 4.270833 4.922473 2.232616 22 H 6.010419 5.529212 7.180054 7.317711 1.078344 23 H 3.524843 3.060200 4.659232 4.593817 2.213562 16 17 18 19 20 16 C 0.000000 17 C 2.224580 0.000000 18 H 2.819968 1.104293 0.000000 19 H 3.085817 1.093509 1.810107 0.000000 20 O 2.237090 1.425862 2.074989 2.070362 0.000000 21 O 1.392526 1.428227 2.075727 2.071539 2.299204 22 H 2.206819 3.225987 3.733871 4.041588 2.109784 23 H 1.079028 3.229243 3.735030 4.043836 3.302012 21 22 23 21 O 0.000000 22 H 3.295584 0.000000 23 H 2.108490 2.798197 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 -2.391206 1.416136 -0.018220 2 6 0 -2.873811 0.609299 1.108717 3 6 0 -2.655221 -0.715573 1.145344 4 6 0 -1.866537 -1.397794 0.050888 5 6 0 -2.004297 -0.673789 -1.302076 6 6 0 -1.960851 0.830308 -1.149694 7 1 0 -2.415309 2.500311 0.071011 8 1 0 -3.396500 1.110675 1.920114 9 1 0 -2.985231 -1.308660 1.995788 10 1 0 -0.804219 -1.421744 0.343732 11 1 0 -1.218746 -1.016210 -1.985190 12 1 0 -1.644959 1.430280 -2.000909 13 1 0 -2.175598 -2.444574 -0.054510 14 1 0 -2.963221 -0.944784 -1.776253 15 6 0 2.904206 1.190419 0.200947 16 6 0 1.669499 0.736205 0.006253 17 6 0 3.019153 -1.025988 0.154133 18 1 0 3.014128 -1.450475 1.173568 19 1 0 3.402019 -1.751798 -0.568623 20 8 0 3.824845 0.150203 0.131384 21 8 0 1.692198 -0.639820 -0.206281 22 1 0 3.300289 2.181413 0.355466 23 1 0 0.705396 1.217163 -0.052772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1320662 0.4685449 0.4445000 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 571.2520702204 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000423 -0.000455 -0.000121 Ang= 0.07 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=164757679. 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) = -500.532633986 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0094 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 0.000014029 0.000029506 0.000105147 2 6 -0.000009765 -0.000002274 -0.000115774 3 6 0.000017869 -0.000088172 0.000063804 4 6 -0.000019345 0.000089757 -0.000005244 5 6 0.000058808 0.000095350 0.000040620 6 6 0.000014532 -0.000089142 -0.000041807 7 1 -0.000002995 -0.000005603 -0.000008837 8 1 0.000010668 0.000016306 0.000007660 9 1 -0.000021481 0.000024011 -0.000010135 10 1 0.000007464 -0.000017710 -0.000023268 11 1 -0.000016152 -0.000020110 0.000001211 12 1 -0.000039778 0.000011241 0.000000854 13 1 0.000012078 -0.000017892 0.000008481 14 1 -0.000022801 -0.000025470 -0.000029680 15 6 -0.000141630 -0.000035555 0.000024963 16 6 0.000133509 0.000107831 -0.000039274 17 6 0.000014876 -0.000311886 0.000123980 18 1 -0.000029360 0.000074095 -0.000083004 19 1 -0.000018267 0.000082130 0.000004097 20 8 0.000191304 0.000071956 -0.000064798 21 8 -0.000110558 0.000033780 0.000024998 22 1 -0.000014092 0.000023608 0.000009978 23 1 -0.000028914 -0.000045756 0.000006029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311886 RMS 0.000068931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000156006 RMS 0.000029610 Search for a local minimum. Step number 45 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 45 DE= -1.37D-06 DEPred=-9.45D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 4.2171D-01 7.4157D-02 Trust test= 1.45D+00 RLast= 2.47D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 ITU= -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00035 0.00125 0.00181 0.00221 0.00321 Eigenvalues --- 0.00549 0.00837 0.01335 0.01658 0.01854 Eigenvalues --- 0.01986 0.02209 0.02392 0.02450 0.02516 Eigenvalues --- 0.03123 0.03754 0.04320 0.05048 0.05824 Eigenvalues --- 0.06595 0.06980 0.07621 0.07910 0.09438 Eigenvalues --- 0.09903 0.11621 0.11904 0.12561 0.13388 Eigenvalues --- 0.15876 0.15938 0.15994 0.16018 0.16329 Eigenvalues --- 0.18661 0.20965 0.21924 0.22912 0.25009 Eigenvalues --- 0.27943 0.30101 0.31261 0.32146 0.32494 Eigenvalues --- 0.32900 0.33193 0.33788 0.34257 0.34841 Eigenvalues --- 0.34935 0.35105 0.35122 0.35152 0.35232 Eigenvalues --- 0.36959 0.37674 0.40609 0.43208 0.45123 Eigenvalues --- 0.53971 0.55527 0.57424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.07388726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30259 -0.23053 -0.16122 -0.04702 0.13618 Iteration 1 RMS(Cart)= 0.00181513 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77338 -0.00006 0.00000 -0.00012 -0.00012 2.77326 R2 2.54141 0.00003 0.00002 0.00005 0.00007 2.54148 R3 2.05623 0.00000 -0.00002 0.00000 -0.00002 2.05621 R4 2.53844 0.00002 -0.00003 0.00004 0.00001 2.53845 R5 2.05533 0.00001 0.00001 0.00003 0.00003 2.05536 R6 2.85673 -0.00001 0.00001 -0.00006 -0.00005 2.85668 R7 2.05617 -0.00001 -0.00001 -0.00004 -0.00005 2.05612 R8 2.91145 0.00000 -0.00002 0.00001 -0.00001 2.91144 R9 2.08286 0.00000 -0.00008 0.00010 0.00002 2.08288 R10 2.07214 0.00002 0.00002 0.00002 0.00003 2.07218 R11 2.85806 -0.00005 -0.00009 -0.00015 -0.00023 2.85783 R12 2.07094 0.00000 0.00003 -0.00001 0.00002 2.07096 R13 2.08540 0.00004 0.00004 0.00009 0.00013 2.08553 R14 2.05652 0.00000 0.00002 -0.00001 0.00000 2.05653 R15 5.05162 -0.00001 -0.00584 -0.00127 -0.00712 5.04451 R16 2.51321 -0.00008 -0.00007 -0.00005 -0.00012 2.51309 R17 2.62833 0.00010 0.00006 0.00015 0.00022 2.62854 R18 2.03778 0.00002 0.00003 0.00000 0.00003 2.03780 R19 2.63149 0.00000 0.00016 -0.00012 0.00004 2.63154 R20 2.03907 0.00001 0.00004 -0.00002 0.00002 2.03909 R21 2.08681 -0.00010 -0.00006 -0.00021 -0.00027 2.08655 R22 2.06643 -0.00007 -0.00013 -0.00004 -0.00017 2.06627 R23 2.69449 0.00016 0.00006 0.00035 0.00041 2.69490 R24 2.69896 0.00007 0.00000 0.00011 0.00011 2.69907 A1 2.10806 -0.00001 -0.00007 0.00003 -0.00004 2.10801 A2 2.06863 0.00001 0.00007 -0.00001 0.00006 2.06869 A3 2.10612 0.00000 -0.00002 -0.00002 -0.00004 2.10607 A4 2.10558 0.00004 0.00003 0.00011 0.00014 2.10572 A5 2.06855 -0.00003 -0.00011 -0.00005 -0.00016 2.06838 A6 2.10892 -0.00001 0.00008 -0.00006 0.00003 2.10894 A7 2.10629 -0.00004 -0.00012 -0.00015 -0.00027 2.10601 A8 2.10547 -0.00001 0.00003 -0.00003 0.00001 2.10548 A9 2.06930 0.00005 0.00010 0.00018 0.00028 2.06958 A10 1.95741 0.00001 0.00005 0.00006 0.00011 1.95752 A11 1.89683 0.00001 0.00002 0.00009 0.00011 1.89693 A12 1.93195 -0.00001 -0.00006 0.00011 0.00005 1.93200 A13 1.90679 0.00000 -0.00020 -0.00001 -0.00021 1.90658 A14 1.91665 0.00000 0.00020 -0.00011 0.00009 1.91673 A15 1.85089 -0.00002 -0.00001 -0.00015 -0.00016 1.85073 A16 1.95659 0.00002 -0.00005 0.00011 0.00006 1.95665 A17 1.91396 0.00000 -0.00007 -0.00008 -0.00015 1.91381 A18 1.91732 -0.00001 0.00023 -0.00001 0.00022 1.91754 A19 1.93152 0.00000 -0.00006 0.00013 0.00007 1.93159 A20 1.88859 0.00000 0.00018 -0.00009 0.00009 1.88868 A21 1.85282 -0.00001 -0.00023 -0.00007 -0.00031 1.85252 A22 2.10457 -0.00001 0.00014 -0.00008 0.00006 2.10463 A23 2.10692 -0.00001 -0.00007 -0.00004 -0.00011 2.10681 A24 2.06895 0.00002 -0.00011 0.00013 0.00003 2.06898 A25 2.56633 0.00004 0.00102 0.00097 0.00199 2.56832 A26 1.93027 0.00004 0.00008 0.00004 0.00012 1.93039 A27 2.31291 -0.00004 -0.00004 -0.00012 -0.00016 2.31276 A28 2.03908 0.00000 -0.00006 0.00009 0.00003 2.03911 A29 1.92271 0.00004 -0.00006 0.00009 0.00003 1.92274 A30 2.32580 0.00003 0.00022 0.00015 0.00037 2.32617 A31 2.03383 -0.00007 -0.00013 -0.00024 -0.00037 2.03346 A32 1.93544 0.00004 0.00024 0.00031 0.00055 1.93599 A33 1.91175 -0.00001 -0.00011 -0.00012 -0.00023 1.91152 A34 1.90993 -0.00002 0.00005 -0.00019 -0.00014 1.90979 A35 1.91679 -0.00001 -0.00006 -0.00011 -0.00016 1.91663 A36 1.91556 0.00001 -0.00014 0.00014 0.00001 1.91556 A37 1.87331 -0.00002 0.00000 -0.00005 -0.00005 1.87326 A38 1.81534 -0.00007 -0.00021 0.00009 -0.00012 1.81522 A39 1.81565 0.00000 -0.00054 0.00100 0.00049 1.81614 A40 2.39888 0.00000 0.00069 -0.00110 -0.00042 2.39846 A41 1.81709 0.00000 -0.00009 0.00021 0.00013 1.81722 D1 0.23057 0.00001 0.00021 0.00013 0.00034 0.23090 D2 -2.92912 0.00000 0.00037 0.00004 0.00041 -2.92871 D3 -2.94059 -0.00001 -0.00061 0.00004 -0.00057 -2.94116 D4 0.18291 -0.00001 -0.00045 -0.00005 -0.00049 0.18242 D5 0.03284 -0.00002 -0.00074 -0.00024 -0.00098 0.03186 D6 3.09371 -0.00002 -0.00128 -0.00007 -0.00135 3.09236 D7 -3.07856 0.00000 0.00009 -0.00015 -0.00005 -3.07861 D8 -0.01768 0.00000 -0.00045 0.00002 -0.00043 -0.01811 D9 0.03688 0.00000 0.00044 -0.00003 0.00040 0.03728 D10 3.10745 0.00001 0.00060 0.00010 0.00070 3.10815 D11 -3.08620 0.00001 0.00028 0.00005 0.00033 -3.08587 D12 -0.01563 0.00001 0.00044 0.00019 0.00063 -0.01500 D13 -0.51206 0.00000 -0.00054 0.00007 -0.00048 -0.51253 D14 1.59791 0.00002 -0.00075 0.00015 -0.00060 1.59731 D15 -2.65927 0.00000 -0.00079 0.00008 -0.00071 -2.65997 D16 2.69911 -0.00001 -0.00070 -0.00006 -0.00076 2.69835 D17 -1.47411 0.00001 -0.00091 0.00002 -0.00088 -1.47499 D18 0.55190 -0.00001 -0.00094 -0.00005 -0.00099 0.55091 D19 0.71378 0.00001 0.00002 -0.00009 -0.00007 0.71370 D20 2.86652 0.00002 -0.00014 0.00009 -0.00005 2.86647 D21 -1.38667 0.00000 -0.00033 -0.00004 -0.00038 -1.38704 D22 -1.39043 -0.00001 0.00010 -0.00023 -0.00013 -1.39056 D23 0.76232 0.00000 -0.00006 -0.00005 -0.00011 0.76221 D24 2.79231 -0.00002 -0.00025 -0.00019 -0.00044 2.79188 D25 2.86960 0.00000 0.00011 0.00002 0.00013 2.86972 D26 -1.26084 0.00002 -0.00005 0.00020 0.00015 -1.26069 D27 0.76915 0.00000 -0.00024 0.00006 -0.00017 0.76898 D28 -2.04519 -0.00001 -0.00494 0.00355 -0.00139 -2.04658 D29 0.09566 0.00001 -0.00500 0.00368 -0.00132 0.09434 D30 2.16039 0.00001 -0.00487 0.00346 -0.00141 2.15898 D31 -0.50781 0.00001 0.00063 0.00025 0.00087 -0.50694 D32 2.71277 0.00002 0.00116 0.00009 0.00125 2.71402 D33 -2.65065 0.00000 0.00079 0.00018 0.00097 -2.64968 D34 0.56994 0.00001 0.00132 0.00002 0.00135 0.57128 D35 1.60924 0.00001 0.00100 0.00025 0.00125 1.61049 D36 -1.45336 0.00002 0.00153 0.00009 0.00162 -1.45173 D37 1.18211 0.00001 0.00435 -0.00245 0.00189 1.18400 D38 -2.83088 0.00001 0.00417 -0.00176 0.00242 -2.82846 D39 -0.00040 0.00002 0.00065 -0.00021 0.00045 0.00005 D40 -3.09511 0.00000 -0.00014 -0.00013 -0.00026 -3.09537 D41 3.09222 0.00001 0.00003 0.00021 0.00024 3.09246 D42 -0.00250 0.00000 -0.00076 0.00029 -0.00047 -0.00296 D43 -0.20528 -0.00001 -0.00092 0.00076 -0.00017 -0.20545 D44 2.97676 -0.00001 -0.00041 0.00042 0.00001 2.97677 D45 2.78436 -0.00001 0.00030 -0.00084 -0.00052 2.78385 D46 0.20564 -0.00001 -0.00007 -0.00042 -0.00049 0.20515 D47 -0.39538 0.00001 0.00095 -0.00089 0.00007 -0.39530 D48 -2.97410 0.00001 0.00058 -0.00047 0.00010 -2.97400 D49 -1.74373 0.00003 0.00087 -0.00073 0.00014 -1.74360 D50 2.40989 -0.00001 0.00067 -0.00097 -0.00029 2.40959 D51 0.32830 0.00000 0.00087 -0.00105 -0.00018 0.32812 D52 -0.52561 -0.00003 -0.00035 -0.00028 -0.00062 -0.52623 D53 1.74416 -0.00002 -0.00062 0.00064 0.00002 1.74418 D54 1.60199 0.00002 -0.00010 0.00007 -0.00002 1.60196 D55 -2.41143 0.00002 -0.00038 0.00099 0.00061 -2.41082 D56 -2.59882 0.00000 -0.00025 -0.00001 -0.00024 -2.59906 D57 -0.32905 0.00000 -0.00052 0.00092 0.00039 -0.32866 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009169 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-3.266113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422172 1.316393 -0.065919 2 6 0 -2.757010 0.701259 1.223727 3 6 0 -2.475044 -0.590689 1.459936 4 6 0 -1.763514 -1.427002 0.420943 5 6 0 -2.063300 -0.950632 -1.013231 6 6 0 -2.075769 0.557769 -1.121016 7 1 0 -2.488166 2.398559 -0.158217 8 1 0 -3.222369 1.319119 1.988367 9 1 0 -2.695121 -1.038404 2.426876 10 1 0 -0.678100 -1.368740 0.603572 11 1 0 -1.331289 -1.381917 -1.705449 12 1 0 -1.872006 1.011642 -2.088904 13 1 0 -2.031889 -2.485096 0.525016 14 1 0 -3.049274 -1.327623 -1.335255 15 6 0 2.877002 1.281885 -0.346163 16 6 0 1.650818 0.767162 -0.337130 17 6 0 3.085142 -0.906033 -0.032694 18 1 0 3.195217 -1.149717 1.038593 19 1 0 3.429711 -1.733574 -0.658807 20 8 0 3.832319 0.270954 -0.332913 21 8 0 1.714223 -0.623800 -0.317161 22 1 0 3.241481 2.295336 -0.400297 23 1 0 0.664930 1.203791 -0.378388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467547 0.000000 3 C 2.442948 1.343290 0.000000 4 C 2.863055 2.482134 1.511688 0.000000 5 C 2.483062 2.866001 2.532913 1.540668 0.000000 6 C 1.344892 2.445914 2.853014 2.532678 1.512299 7 H 1.088098 2.205193 3.399147 3.936429 3.482621 8 H 2.204635 1.087651 2.117806 3.482278 3.937614 9 H 3.440001 2.116088 1.088052 2.245588 3.498749 10 H 3.271077 2.998559 2.137225 1.102212 2.169711 11 H 3.340503 3.866830 3.457438 2.170345 1.095907 12 H 2.118495 3.442832 3.940227 3.501156 2.245926 13 H 3.866891 3.341684 2.158527 1.096548 2.172963 14 H 2.999216 3.278745 2.947186 2.178827 1.103615 15 C 5.306691 5.877395 5.950876 5.427791 5.462206 16 C 4.118793 4.676491 4.700633 4.128765 4.147602 17 C 5.938922 6.188111 5.765679 4.897618 5.241174 18 H 6.233515 6.236136 5.713310 5.004737 5.648152 19 H 6.625583 6.909982 6.376628 5.313138 5.559837 20 O 6.346880 6.784360 6.613590 5.896160 6.059161 21 O 4.575723 4.911420 4.550729 3.644803 3.854999 22 H 5.757352 6.415639 6.668453 6.291281 6.249216 23 H 3.104918 3.811691 4.056974 3.668426 3.533810 6 7 8 9 10 6 C 0.000000 7 H 2.117915 0.000000 8 H 3.400383 2.512383 0.000000 9 H 3.939405 4.305608 2.455239 0.000000 10 H 2.939238 4.248436 3.951652 2.738966 0.000000 11 H 2.158285 4.245503 4.951369 4.365106 2.399668 12 H 1.088268 2.455757 4.306061 5.027174 3.786959 13 H 3.459822 4.952281 4.246256 2.479893 1.756464 14 H 2.132678 3.947746 4.252255 3.789816 3.063202 15 C 5.065046 5.483368 6.530984 6.642443 4.535037 16 C 3.813892 4.452489 5.427757 5.457746 3.297098 17 C 5.473771 6.480575 6.987180 6.283188 3.844596 18 H 5.946656 6.806135 6.941372 6.052753 3.903819 19 H 5.981154 7.235080 7.783099 6.893349 4.312866 20 O 5.967318 6.671264 7.500374 7.206826 4.889732 21 O 4.050473 5.178803 5.784491 5.209986 2.669437 22 H 5.640188 5.735688 6.959890 7.372244 5.458601 23 H 2.912091 3.379048 4.552574 4.918018 3.063641 11 12 13 14 15 11 H 0.000000 12 H 2.483654 0.000000 13 H 2.585114 4.368674 0.000000 14 H 1.758256 2.725089 2.415662 0.000000 15 C 5.162675 5.065891 6.248704 6.550464 0.000000 16 C 3.922218 3.941924 4.988267 5.241683 1.329868 17 C 4.746518 5.699017 5.384095 6.285337 2.220038 18 H 5.298390 6.334782 5.419376 6.682849 2.816291 19 H 4.887355 6.139185 5.638731 6.526838 3.081594 20 O 5.592735 6.014270 6.536114 7.135577 1.390966 21 O 3.431796 4.321433 4.266970 4.921665 2.232606 22 H 6.011309 5.535974 7.177545 7.319397 1.078359 23 H 3.525885 3.065751 4.657989 4.595538 2.213684 16 17 18 19 20 16 C 0.000000 17 C 2.224758 0.000000 18 H 2.819966 1.104152 0.000000 19 H 3.085712 1.093421 1.810260 0.000000 20 O 2.237228 1.426080 2.074906 2.070371 0.000000 21 O 1.392550 1.428284 2.075573 2.071525 2.299383 22 H 2.206698 3.226196 3.733756 4.041581 2.109917 23 H 1.079037 3.229286 3.734862 4.043607 3.302212 21 22 23 21 O 0.000000 22 H 3.295570 0.000000 23 H 2.108283 2.798314 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 -2.392813 1.415595 -0.018010 2 6 0 -2.872975 0.608296 1.109557 3 6 0 -2.652775 -0.716317 1.146193 4 6 0 -1.864158 -1.397383 0.051007 5 6 0 -2.004510 -0.673952 -1.301992 6 6 0 -1.963511 0.830143 -1.150124 7 1 0 -2.418628 2.499749 0.070879 8 1 0 -3.395319 1.109250 1.921461 9 1 0 -2.981601 -1.309708 1.996849 10 1 0 -0.801429 -1.419444 0.342539 11 1 0 -1.219002 -1.015313 -1.985704 12 1 0 -1.650640 1.430491 -2.002192 13 1 0 -2.171386 -2.444785 -0.053765 14 1 0 -2.963305 -0.946826 -1.775509 15 6 0 2.904564 1.190586 0.201400 16 6 0 1.669668 0.737275 0.006234 17 6 0 3.018292 -1.026012 0.153143 18 1 0 3.013062 -1.450836 1.172285 19 1 0 3.400647 -1.751289 -0.570284 20 8 0 3.824796 0.149901 0.131149 21 8 0 1.691477 -0.638711 -0.206797 22 1 0 3.301084 2.181322 0.356556 23 1 0 0.705651 1.218480 -0.052379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1317958 0.4685997 0.4445912 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 571.2612096040 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000112 -0.000111 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532634426 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0094 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 -0.000003123 -0.000000527 0.000037704 2 6 0.000001477 0.000018815 -0.000042266 3 6 0.000010103 -0.000042800 0.000017573 4 6 0.000000197 0.000030743 0.000005523 5 6 0.000013298 0.000015904 0.000008855 6 6 0.000011825 -0.000016355 -0.000020789 7 1 -0.000003006 -0.000001448 -0.000006027 8 1 0.000001307 0.000001235 0.000003433 9 1 -0.000004127 0.000012261 0.000002353 10 1 -0.000009354 -0.000009654 -0.000010836 11 1 -0.000005591 -0.000006546 0.000002436 12 1 -0.000007981 0.000007627 0.000005355 13 1 0.000001974 -0.000007253 -0.000002191 14 1 -0.000004419 -0.000006144 -0.000001478 15 6 -0.000037328 -0.000020305 -0.000003650 16 6 0.000067686 0.000014080 0.000008742 17 6 -0.000000212 -0.000103210 0.000067034 18 1 -0.000008457 0.000015035 -0.000030299 19 1 -0.000001234 0.000027526 0.000004592 20 8 0.000064187 0.000056282 -0.000040895 21 8 -0.000071939 0.000019037 -0.000007222 22 1 -0.000006350 0.000010342 0.000006269 23 1 -0.000008935 -0.000014645 -0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103210 RMS 0.000026345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000077129 RMS 0.000011890 Search for a local minimum. Step number 46 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 45 46 DE= -4.40D-07 DEPred=-3.27D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.60D-03 DXMaxT set to 2.51D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 ITU= -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00119 0.00178 0.00234 0.00315 Eigenvalues --- 0.00564 0.00852 0.01336 0.01659 0.01899 Eigenvalues --- 0.01988 0.02227 0.02382 0.02442 0.02484 Eigenvalues --- 0.03139 0.03723 0.04337 0.05035 0.05693 Eigenvalues --- 0.06542 0.06949 0.07643 0.07949 0.09437 Eigenvalues --- 0.09909 0.11666 0.11923 0.12648 0.13395 Eigenvalues --- 0.15480 0.15947 0.15974 0.16004 0.16057 Eigenvalues --- 0.18663 0.20726 0.21808 0.23382 0.24571 Eigenvalues --- 0.27900 0.30083 0.31265 0.32169 0.32500 Eigenvalues --- 0.32903 0.33129 0.33364 0.33838 0.34584 Eigenvalues --- 0.34902 0.35106 0.35116 0.35153 0.35175 Eigenvalues --- 0.36927 0.37674 0.38123 0.41766 0.43889 Eigenvalues --- 0.54016 0.55467 0.56207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.20141455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18380 -0.13648 -0.12608 0.05136 0.02740 Iteration 1 RMS(Cart)= 0.00065922 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77326 -0.00002 -0.00004 -0.00002 -0.00006 2.77320 R2 2.54148 0.00001 0.00002 0.00000 0.00002 2.54150 R3 2.05621 0.00000 -0.00001 0.00000 0.00000 2.05620 R4 2.53845 0.00002 0.00001 0.00002 0.00003 2.53848 R5 2.05536 0.00000 0.00001 0.00000 0.00001 2.05537 R6 2.85668 -0.00001 -0.00001 -0.00002 -0.00003 2.85664 R7 2.05612 0.00000 -0.00001 0.00000 -0.00001 2.05611 R8 2.91144 0.00000 -0.00001 0.00000 -0.00001 2.91143 R9 2.08288 -0.00001 -0.00002 -0.00002 -0.00004 2.08284 R10 2.07218 0.00001 0.00002 0.00000 0.00002 2.07219 R11 2.85783 0.00000 -0.00005 0.00000 -0.00005 2.85778 R12 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R13 2.08553 0.00001 0.00003 0.00000 0.00003 2.08556 R14 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R15 5.04451 0.00000 -0.00074 -0.00052 -0.00126 5.04324 R16 2.51309 -0.00003 -0.00005 0.00001 -0.00005 2.51304 R17 2.62854 0.00001 0.00008 -0.00001 0.00006 2.62861 R18 2.03780 0.00001 0.00002 0.00000 0.00002 2.03782 R19 2.63154 -0.00001 0.00003 -0.00004 -0.00001 2.63153 R20 2.03909 0.00000 0.00001 0.00000 0.00001 2.03910 R21 2.08655 -0.00003 -0.00008 -0.00003 -0.00011 2.08644 R22 2.06627 -0.00002 -0.00007 -0.00003 -0.00010 2.06617 R23 2.69490 0.00008 0.00012 0.00009 0.00021 2.69512 R24 2.69907 0.00004 0.00005 0.00001 0.00006 2.69913 A1 2.10801 0.00000 -0.00001 0.00001 0.00000 2.10801 A2 2.06869 0.00000 0.00003 0.00001 0.00003 2.06872 A3 2.10607 -0.00001 -0.00002 -0.00002 -0.00004 2.10603 A4 2.10572 0.00001 0.00005 0.00001 0.00006 2.10578 A5 2.06838 0.00000 -0.00004 0.00002 -0.00002 2.06836 A6 2.10894 -0.00001 -0.00001 -0.00003 -0.00004 2.10890 A7 2.10601 -0.00001 -0.00005 -0.00005 -0.00010 2.10591 A8 2.10548 -0.00001 -0.00002 -0.00002 -0.00004 2.10544 A9 2.06958 0.00002 0.00008 0.00006 0.00015 2.06973 A10 1.95752 0.00000 0.00005 -0.00003 0.00002 1.95754 A11 1.89693 0.00000 0.00006 -0.00004 0.00003 1.89696 A12 1.93200 0.00000 -0.00001 0.00006 0.00005 1.93205 A13 1.90658 0.00000 -0.00001 -0.00003 -0.00004 1.90655 A14 1.91673 0.00000 -0.00001 -0.00003 -0.00003 1.91670 A15 1.85073 0.00000 -0.00009 0.00006 -0.00003 1.85070 A16 1.95665 0.00000 0.00005 -0.00003 0.00001 1.95666 A17 1.91381 0.00000 -0.00003 0.00001 -0.00003 1.91378 A18 1.91754 0.00000 0.00001 -0.00001 0.00000 1.91755 A19 1.93159 0.00000 0.00003 0.00003 0.00006 1.93165 A20 1.88868 0.00000 0.00002 0.00000 0.00002 1.88870 A21 1.85252 0.00000 -0.00009 0.00001 -0.00007 1.85245 A22 2.10463 -0.00001 0.00001 -0.00007 -0.00005 2.10457 A23 2.10681 -0.00001 -0.00004 -0.00001 -0.00005 2.10676 A24 2.06898 0.00001 0.00002 0.00008 0.00009 2.06907 A25 2.56832 0.00000 -0.00036 0.00106 0.00070 2.56903 A26 1.93039 0.00001 0.00003 -0.00001 0.00002 1.93041 A27 2.31276 -0.00002 -0.00006 -0.00003 -0.00010 2.31266 A28 2.03911 0.00000 0.00003 0.00004 0.00007 2.03918 A29 1.92274 0.00003 0.00000 0.00005 0.00005 1.92279 A30 2.32617 0.00000 0.00009 -0.00001 0.00009 2.32626 A31 2.03346 -0.00003 -0.00009 -0.00004 -0.00014 2.03333 A32 1.93599 0.00001 0.00017 0.00005 0.00022 1.93620 A33 1.91152 0.00000 -0.00008 0.00004 -0.00004 1.91148 A34 1.90979 0.00000 -0.00002 -0.00003 -0.00005 1.90974 A35 1.91663 -0.00001 -0.00007 -0.00004 -0.00011 1.91653 A36 1.91556 0.00000 0.00004 -0.00003 0.00001 1.91558 A37 1.87326 -0.00001 -0.00004 0.00000 -0.00004 1.87322 A38 1.81522 -0.00003 -0.00010 -0.00011 -0.00020 1.81502 A39 1.81614 0.00001 -0.00037 0.00044 0.00007 1.81621 A40 2.39846 0.00000 0.00052 -0.00059 -0.00007 2.39839 A41 1.81722 -0.00001 -0.00002 -0.00011 -0.00013 1.81709 D1 0.23090 0.00000 0.00001 0.00009 0.00010 0.23100 D2 -2.92871 0.00000 0.00005 -0.00004 0.00001 -2.92870 D3 -2.94116 0.00000 -0.00018 0.00006 -0.00012 -2.94128 D4 0.18242 0.00000 -0.00014 -0.00007 -0.00021 0.18220 D5 0.03186 0.00000 -0.00017 0.00011 -0.00006 0.03180 D6 3.09236 0.00000 -0.00030 0.00002 -0.00028 3.09208 D7 -3.07861 0.00000 0.00002 0.00014 0.00016 -3.07845 D8 -0.01811 0.00000 -0.00011 0.00006 -0.00005 -0.01817 D9 0.03728 0.00000 0.00007 -0.00010 -0.00003 0.03725 D10 3.10815 0.00000 0.00018 -0.00021 -0.00003 3.10812 D11 -3.08587 0.00000 0.00003 0.00003 0.00006 -3.08581 D12 -0.01500 0.00000 0.00014 -0.00008 0.00006 -0.01494 D13 -0.51253 0.00000 0.00001 -0.00006 -0.00006 -0.51259 D14 1.59731 0.00000 0.00006 -0.00013 -0.00007 1.59724 D15 -2.65997 0.00000 -0.00002 -0.00005 -0.00006 -2.66004 D16 2.69835 0.00000 -0.00010 0.00005 -0.00005 2.69830 D17 -1.47499 0.00000 -0.00004 -0.00003 -0.00007 -1.47506 D18 0.55091 0.00000 -0.00012 0.00006 -0.00006 0.55086 D19 0.71370 0.00000 -0.00013 0.00025 0.00011 0.71382 D20 2.86647 0.00001 -0.00009 0.00027 0.00018 2.86665 D21 -1.38704 0.00000 -0.00020 0.00028 0.00008 -1.38697 D22 -1.39056 0.00000 -0.00023 0.00033 0.00009 -1.39047 D23 0.76221 0.00000 -0.00019 0.00035 0.00016 0.76237 D24 2.79188 0.00000 -0.00030 0.00036 0.00006 2.79194 D25 2.86972 0.00000 -0.00011 0.00028 0.00017 2.86989 D26 -1.26069 0.00001 -0.00007 0.00030 0.00023 -1.26046 D27 0.76898 0.00000 -0.00018 0.00031 0.00013 0.76911 D28 -2.04658 0.00000 -0.00141 0.00242 0.00101 -2.04557 D29 0.09434 0.00001 -0.00132 0.00235 0.00103 0.09536 D30 2.15898 0.00000 -0.00139 0.00234 0.00095 2.15993 D31 -0.50694 0.00000 0.00024 -0.00026 -0.00002 -0.50696 D32 2.71402 0.00000 0.00037 -0.00018 0.00019 2.71421 D33 -2.64968 0.00000 0.00022 -0.00027 -0.00004 -2.64972 D34 0.57128 0.00000 0.00036 -0.00018 0.00018 0.57146 D35 1.61049 0.00000 0.00030 -0.00030 0.00000 1.61049 D36 -1.45173 0.00000 0.00043 -0.00021 0.00022 -1.45151 D37 1.18400 0.00000 0.00151 -0.00233 -0.00082 1.18318 D38 -2.82846 0.00000 0.00152 -0.00257 -0.00105 -2.82951 D39 0.00005 0.00000 0.00019 -0.00008 0.00011 0.00016 D40 -3.09537 0.00001 0.00008 0.00011 0.00019 -3.09518 D41 3.09246 0.00000 0.00006 0.00000 0.00005 3.09251 D42 -0.00296 0.00001 -0.00006 0.00019 0.00013 -0.00283 D43 -0.20545 -0.00001 -0.00033 -0.00021 -0.00055 -0.20599 D44 2.97677 0.00000 -0.00022 -0.00028 -0.00050 2.97627 D45 2.78385 0.00001 0.00041 -0.00017 0.00024 2.78409 D46 0.20515 0.00000 0.00005 0.00035 0.00039 0.20554 D47 -0.39530 0.00000 0.00051 -0.00033 0.00018 -0.39512 D48 -2.97400 0.00000 0.00015 0.00019 0.00033 -2.97366 D49 -1.74360 0.00001 0.00045 0.00044 0.00089 -1.74271 D50 2.40959 0.00000 0.00033 0.00038 0.00071 2.41030 D51 0.32812 0.00000 0.00035 0.00043 0.00078 0.32890 D52 -0.52623 0.00000 -0.00030 -0.00036 -0.00066 -0.52689 D53 1.74418 0.00000 -0.00039 -0.00044 -0.00083 1.74335 D54 1.60196 0.00001 -0.00008 -0.00034 -0.00041 1.60155 D55 -2.41082 0.00001 -0.00016 -0.00042 -0.00058 -2.41140 D56 -2.59906 0.00000 -0.00017 -0.00040 -0.00056 -2.59962 D57 -0.32866 0.00000 -0.00025 -0.00047 -0.00073 -0.32939 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-5.031306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421769 1.316346 -0.066109 2 6 0 -2.756073 0.701317 1.223689 3 6 0 -2.474222 -0.590676 1.459884 4 6 0 -1.763364 -1.427086 0.420532 5 6 0 -2.063882 -0.950749 -1.013495 6 6 0 -2.076099 0.557621 -1.121389 7 1 0 -2.487744 2.398505 -0.158477 8 1 0 -3.220892 1.319319 1.988553 9 1 0 -2.693915 -1.038215 2.426986 10 1 0 -0.677856 -1.368936 0.602519 11 1 0 -1.332393 -1.382300 -1.706096 12 1 0 -1.872997 1.011462 -2.089425 13 1 0 -2.031754 -2.485171 0.524749 14 1 0 -3.050119 -1.327589 -1.334941 15 6 0 2.876824 1.281916 -0.345729 16 6 0 1.650673 0.767175 -0.336816 17 6 0 3.084913 -0.905955 -0.032306 18 1 0 3.194684 -1.149052 1.039084 19 1 0 3.429638 -1.733643 -0.658046 20 8 0 3.832209 0.270998 -0.332908 21 8 0 1.714040 -0.623791 -0.317223 22 1 0 3.241186 2.295437 -0.399556 23 1 0 0.664734 1.203710 -0.377998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467514 0.000000 3 C 2.442977 1.343307 0.000000 4 C 2.862994 2.482062 1.511671 0.000000 5 C 2.483011 2.865911 2.532910 1.540663 0.000000 6 C 1.344904 2.445896 2.853078 2.532663 1.512273 7 H 1.088096 2.205183 3.399188 3.936384 3.482560 8 H 2.204595 1.087657 2.117803 3.482214 3.937534 9 H 3.439991 2.116072 1.088046 2.245663 3.498786 10 H 3.270937 2.998464 2.137215 1.102192 2.169665 11 H 3.340507 3.866777 3.457436 2.170320 1.095905 12 H 2.118470 3.442781 3.940294 3.501203 2.245960 13 H 3.866879 3.341686 2.158557 1.096558 2.172942 14 H 2.999191 3.278644 2.947158 2.178835 1.103630 15 C 5.306077 5.876198 5.949834 5.427448 5.462717 16 C 4.118210 4.675353 4.699642 4.128438 4.148141 17 C 5.938292 6.186920 5.764548 4.897187 5.241644 18 H 6.232510 6.234538 5.711860 5.004214 5.648444 19 H 6.625088 6.908906 6.375544 5.312681 5.560398 20 O 6.346351 6.783335 6.612688 5.895897 6.059682 21 O 4.575162 4.910421 4.549806 3.644435 3.855437 22 H 5.756637 6.414301 6.667312 6.290886 6.249672 23 H 3.104265 3.810475 4.055942 3.668023 3.534246 6 7 8 9 10 6 C 0.000000 7 H 2.117902 0.000000 8 H 3.400363 2.512347 0.000000 9 H 3.939461 4.305598 2.455177 0.000000 10 H 2.939143 4.248343 3.951561 2.739078 0.000000 11 H 2.158304 4.245521 4.951323 4.365146 2.399645 12 H 1.088264 2.455680 4.305985 5.027231 3.786980 13 H 3.459815 4.952274 4.246282 2.480049 1.756436 14 H 2.132683 3.947671 4.252163 3.789817 3.063183 15 C 5.065342 5.482738 6.529350 6.641090 4.534527 16 C 3.814222 4.451913 5.426264 5.456507 3.296569 17 C 5.473957 6.479960 6.985621 6.281757 3.843929 18 H 5.946556 6.805094 6.939306 6.050963 3.903269 19 H 5.981447 7.234613 7.781685 6.891948 4.312023 20 O 5.967575 6.670721 7.498959 7.205647 4.889283 21 O 4.050626 5.178268 5.783237 5.208886 2.668770 22 H 5.640440 5.734926 6.958040 7.370753 5.458084 23 H 2.912426 3.378438 4.551046 4.916776 3.063081 11 12 13 14 15 11 H 0.000000 12 H 2.483806 0.000000 13 H 2.584975 4.368702 0.000000 14 H 1.758218 2.725073 2.415680 0.000000 15 C 5.163928 5.066993 6.248425 6.551084 0.000000 16 C 3.923500 3.943040 4.988017 5.242302 1.329844 17 C 4.747744 5.699921 5.383727 6.285957 2.219981 18 H 5.299514 6.335360 5.418986 6.683221 2.815732 19 H 4.888639 6.140227 5.638315 6.527658 3.081679 20 O 5.593939 6.015231 6.535909 7.136244 1.391000 21 O 3.432938 4.322220 4.266688 4.922224 2.232621 22 H 6.012523 5.537067 7.177218 7.319958 1.078370 23 H 3.527011 3.066924 4.657665 4.596014 2.213707 16 17 18 19 20 16 C 0.000000 17 C 2.224666 0.000000 18 H 2.819397 1.104094 0.000000 19 H 3.085774 1.093368 1.810304 0.000000 20 O 2.237254 1.426194 2.074932 2.070353 0.000000 21 O 1.392547 1.428316 2.075518 2.071523 2.299463 22 H 2.206639 3.226175 3.733143 4.041760 2.110001 23 H 1.079043 3.229157 3.734201 4.043657 3.302254 21 22 23 21 O 0.000000 22 H 3.295580 0.000000 23 H 2.108198 2.798292 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 -2.392401 1.415604 -0.018126 2 6 0 -2.871902 0.608613 1.109900 3 6 0 -2.651832 -0.716032 1.146759 4 6 0 -1.864015 -1.397354 0.051180 5 6 0 -2.005286 -0.674239 -1.301886 6 6 0 -1.963978 0.829865 -1.150438 7 1 0 -2.418159 2.499782 0.070465 8 1 0 -3.393605 1.109828 1.922063 9 1 0 -2.980180 -1.309105 1.997815 10 1 0 -0.801091 -1.419377 0.341930 11 1 0 -1.220367 -1.015936 -1.986104 12 1 0 -1.651859 1.430046 -2.002894 13 1 0 -2.171304 -2.444790 -0.053181 14 1 0 -2.964467 -0.947135 -1.774643 15 6 0 2.904364 1.190552 0.201169 16 6 0 1.669477 0.737221 0.006155 17 6 0 3.018003 -1.026001 0.153333 18 1 0 3.012611 -1.450030 1.172742 19 1 0 3.400360 -1.751657 -0.569635 20 8 0 3.824679 0.149918 0.130602 21 8 0 1.691234 -0.638751 -0.206955 22 1 0 3.300777 2.181338 0.356357 23 1 0 0.705400 1.218326 -0.052375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1315107 0.4686671 0.4446675 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 571.2712093406 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000061 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532634501 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0094 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 -0.000009036 -0.000003852 0.000011297 2 6 0.000004825 0.000012085 -0.000007393 3 6 0.000003830 -0.000010760 0.000001059 4 6 -0.000003515 0.000006597 0.000004094 5 6 0.000005663 -0.000000728 -0.000000396 6 6 -0.000001858 -0.000002017 -0.000008068 7 1 -0.000000065 0.000000252 -0.000001409 8 1 0.000000090 -0.000000324 0.000000440 9 1 -0.000001467 0.000003164 0.000000841 10 1 0.000001775 -0.000007091 -0.000005373 11 1 -0.000000413 -0.000002952 0.000000969 12 1 0.000001544 0.000002022 0.000002347 13 1 0.000000063 -0.000001246 -0.000000252 14 1 -0.000000908 0.000000409 0.000002838 15 6 0.000000849 -0.000001719 -0.000011087 16 6 0.000015343 -0.000001574 0.000010564 17 6 0.000002442 -0.000026465 0.000013854 18 1 0.000000614 0.000001775 -0.000002599 19 1 0.000003711 0.000003846 0.000001046 20 8 0.000007003 0.000019301 -0.000009456 21 8 -0.000026912 0.000009392 -0.000001811 22 1 -0.000002503 0.000002016 0.000002261 23 1 -0.000001074 -0.000002130 -0.000003766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026912 RMS 0.000007287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020795 RMS 0.000003475 Search for a local minimum. Step number 47 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 45 46 47 DE= -7.54D-08 DEPred=-5.03D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.61D-03 DXMaxT set to 2.51D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 ITU= 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00132 0.00171 0.00233 0.00289 Eigenvalues --- 0.00562 0.00879 0.01342 0.01661 0.01883 Eigenvalues --- 0.01983 0.02204 0.02422 0.02432 0.02494 Eigenvalues --- 0.03203 0.03713 0.04386 0.05030 0.05758 Eigenvalues --- 0.06436 0.06934 0.07571 0.07915 0.09404 Eigenvalues --- 0.09870 0.11731 0.11938 0.12547 0.13359 Eigenvalues --- 0.15079 0.15918 0.15972 0.16004 0.16082 Eigenvalues --- 0.18689 0.20657 0.21887 0.23216 0.24479 Eigenvalues --- 0.27764 0.30076 0.31214 0.31809 0.32203 Eigenvalues --- 0.32526 0.32915 0.33235 0.33880 0.34628 Eigenvalues --- 0.35006 0.35108 0.35121 0.35154 0.35292 Eigenvalues --- 0.35734 0.37002 0.37744 0.41824 0.43887 Eigenvalues --- 0.53995 0.55268 0.56512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.31893122D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21035 -0.13515 -0.11770 0.03425 0.00825 Iteration 1 RMS(Cart)= 0.00130803 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 -0.00001 -0.00003 -0.00001 -0.00004 2.77316 R2 2.54150 0.00000 0.00001 0.00001 0.00002 2.54152 R3 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R4 2.53848 0.00001 0.00001 0.00001 0.00002 2.53850 R5 2.05537 0.00000 0.00000 0.00000 0.00000 2.05538 R6 2.85664 0.00000 -0.00002 0.00000 -0.00002 2.85663 R7 2.05611 0.00000 -0.00001 0.00000 -0.00001 2.05610 R8 2.91143 0.00000 0.00000 0.00001 0.00001 2.91144 R9 2.08284 0.00000 0.00000 0.00001 0.00001 2.08285 R10 2.07219 0.00000 0.00001 0.00000 0.00001 2.07220 R11 2.85778 0.00000 -0.00003 0.00000 -0.00002 2.85776 R12 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R13 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R14 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R15 5.04324 0.00000 0.00010 -0.00063 -0.00053 5.04271 R16 2.51304 0.00000 -0.00002 0.00000 -0.00002 2.51302 R17 2.62861 0.00000 0.00002 0.00000 0.00002 2.62863 R18 2.03782 0.00000 0.00001 0.00000 0.00001 2.03783 R19 2.63153 0.00000 -0.00001 -0.00001 -0.00002 2.63151 R20 2.03910 0.00000 0.00000 0.00000 0.00001 2.03910 R21 2.08644 0.00000 -0.00005 -0.00001 -0.00006 2.08638 R22 2.06617 0.00000 -0.00003 0.00000 -0.00003 2.06614 R23 2.69512 0.00002 0.00009 0.00003 0.00012 2.69524 R24 2.69913 0.00002 0.00004 0.00000 0.00004 2.69917 A1 2.10801 0.00000 0.00000 0.00001 0.00001 2.10802 A2 2.06872 0.00000 0.00001 0.00000 0.00001 2.06874 A3 2.10603 0.00000 -0.00002 0.00000 -0.00002 2.10601 A4 2.10578 0.00000 0.00003 0.00000 0.00002 2.10580 A5 2.06836 0.00000 -0.00001 0.00001 0.00000 2.06836 A6 2.10890 0.00000 -0.00002 -0.00001 -0.00002 2.10888 A7 2.10591 0.00000 -0.00004 0.00000 -0.00004 2.10587 A8 2.10544 0.00000 -0.00002 -0.00001 -0.00003 2.10541 A9 2.06973 0.00000 0.00006 0.00001 0.00007 2.06980 A10 1.95754 0.00000 0.00001 -0.00002 -0.00001 1.95753 A11 1.89696 0.00000 0.00002 -0.00004 -0.00002 1.89694 A12 1.93205 0.00000 0.00001 0.00002 0.00003 1.93208 A13 1.90655 0.00000 0.00001 0.00001 0.00002 1.90656 A14 1.91670 0.00000 -0.00002 0.00000 -0.00001 1.91669 A15 1.85070 0.00000 -0.00004 0.00003 -0.00001 1.85070 A16 1.95666 0.00000 0.00001 -0.00001 0.00001 1.95667 A17 1.91378 0.00000 -0.00001 0.00002 0.00000 1.91379 A18 1.91755 0.00000 0.00000 0.00000 0.00000 1.91754 A19 1.93165 0.00000 0.00003 0.00001 0.00004 1.93169 A20 1.88870 0.00000 0.00000 -0.00001 -0.00001 1.88869 A21 1.85245 0.00000 -0.00003 -0.00001 -0.00004 1.85241 A22 2.10457 0.00000 -0.00002 -0.00002 -0.00004 2.10453 A23 2.10676 0.00000 -0.00002 0.00000 -0.00002 2.10673 A24 2.06907 0.00000 0.00003 0.00002 0.00006 2.06913 A25 2.56903 0.00000 0.00001 0.00145 0.00147 2.57050 A26 1.93041 0.00000 0.00001 0.00001 0.00002 1.93043 A27 2.31266 0.00000 -0.00004 -0.00001 -0.00005 2.31261 A28 2.03918 0.00000 0.00003 0.00000 0.00003 2.03921 A29 1.92279 0.00001 0.00003 0.00000 0.00002 1.92281 A30 2.32626 0.00000 0.00003 0.00000 0.00003 2.32629 A31 2.03333 -0.00001 -0.00006 0.00000 -0.00006 2.03327 A32 1.93620 0.00000 0.00007 0.00003 0.00011 1.93631 A33 1.91148 0.00000 -0.00001 -0.00003 -0.00004 1.91144 A34 1.90974 0.00000 -0.00003 0.00003 0.00000 1.90974 A35 1.91653 0.00000 -0.00004 -0.00002 -0.00006 1.91647 A36 1.91558 0.00000 0.00001 0.00000 0.00001 1.91559 A37 1.87322 -0.00001 -0.00001 -0.00001 -0.00002 1.87320 A38 1.81502 0.00000 -0.00004 0.00002 -0.00002 1.81500 A39 1.81621 0.00001 -0.00007 0.00037 0.00031 1.81652 A40 2.39839 0.00000 0.00028 0.00017 0.00045 2.39884 A41 1.81709 -0.00001 -0.00002 0.00003 0.00001 1.81710 D1 0.23100 0.00000 0.00004 -0.00003 0.00001 0.23101 D2 -2.92870 0.00000 0.00000 0.00000 0.00000 -2.92870 D3 -2.94128 0.00000 -0.00005 0.00002 -0.00003 -2.94131 D4 0.18220 0.00000 -0.00009 0.00005 -0.00004 0.18217 D5 0.03180 0.00000 -0.00006 0.00008 0.00001 0.03181 D6 3.09208 0.00000 -0.00012 0.00008 -0.00004 3.09204 D7 -3.07845 0.00000 0.00003 0.00002 0.00005 -3.07840 D8 -0.01817 0.00000 -0.00002 0.00002 0.00000 -0.01817 D9 0.03725 0.00000 0.00000 0.00002 0.00001 0.03726 D10 3.10812 0.00000 0.00000 0.00002 0.00002 3.10814 D11 -3.08581 0.00000 0.00004 -0.00001 0.00003 -3.08578 D12 -0.01494 0.00000 0.00005 -0.00002 0.00003 -0.01491 D13 -0.51259 0.00000 -0.00001 -0.00004 -0.00005 -0.51264 D14 1.59724 0.00000 0.00002 -0.00007 -0.00005 1.59719 D15 -2.66004 0.00000 0.00000 -0.00004 -0.00005 -2.66009 D16 2.69830 0.00000 -0.00002 -0.00004 -0.00005 2.69825 D17 -1.47506 0.00000 0.00002 -0.00006 -0.00005 -1.47511 D18 0.55086 0.00000 -0.00001 -0.00004 -0.00005 0.55080 D19 0.71382 0.00000 0.00000 0.00008 0.00008 0.71390 D20 2.86665 0.00000 0.00004 0.00010 0.00014 2.86679 D21 -1.38697 0.00000 0.00000 0.00010 0.00010 -1.38687 D22 -1.39047 0.00000 -0.00004 0.00014 0.00010 -1.39037 D23 0.76237 0.00000 0.00000 0.00015 0.00016 0.76253 D24 2.79194 0.00000 -0.00004 0.00015 0.00011 2.79205 D25 2.86989 0.00000 0.00001 0.00009 0.00010 2.87000 D26 -1.26046 0.00000 0.00005 0.00011 0.00016 -1.26029 D27 0.76911 0.00000 0.00001 0.00011 0.00012 0.76923 D28 -2.04557 0.00000 0.00000 0.00270 0.00270 -2.04286 D29 0.09536 0.00000 0.00004 0.00266 0.00269 0.09805 D30 2.15993 0.00000 0.00000 0.00268 0.00268 2.16261 D31 -0.50696 0.00000 0.00005 -0.00010 -0.00005 -0.50702 D32 2.71421 0.00000 0.00010 -0.00010 0.00000 2.71421 D33 -2.64972 0.00000 0.00003 -0.00012 -0.00009 -2.64981 D34 0.57146 0.00000 0.00009 -0.00013 -0.00004 0.57142 D35 1.61049 0.00000 0.00005 -0.00012 -0.00006 1.61043 D36 -1.45151 0.00000 0.00011 -0.00012 -0.00001 -1.45153 D37 1.18318 0.00000 -0.00007 -0.00363 -0.00371 1.17948 D38 -2.82951 0.00000 0.00014 -0.00276 -0.00262 -2.83213 D39 0.00016 0.00000 0.00001 -0.00004 -0.00003 0.00014 D40 -3.09518 0.00000 0.00004 -0.00002 0.00002 -3.09516 D41 3.09251 0.00000 0.00003 0.00005 0.00007 3.09259 D42 -0.00283 0.00000 0.00006 0.00006 0.00012 -0.00271 D43 -0.20599 0.00000 -0.00004 0.00009 0.00004 -0.20595 D44 2.97627 0.00000 -0.00006 0.00002 -0.00004 2.97624 D45 2.78409 0.00000 0.00034 0.00055 0.00089 2.78497 D46 0.20554 0.00000 0.00003 -0.00003 0.00000 0.20555 D47 -0.39512 0.00000 0.00032 0.00053 0.00085 -0.39427 D48 -2.97366 0.00000 0.00001 -0.00004 -0.00003 -2.97369 D49 -1.74271 0.00000 0.00010 -0.00012 -0.00001 -1.74272 D50 2.41030 0.00000 0.00005 -0.00013 -0.00008 2.41022 D51 0.32890 0.00000 0.00006 -0.00011 -0.00005 0.32885 D52 -0.52689 0.00000 -0.00029 -0.00092 -0.00120 -0.52809 D53 1.74335 0.00000 -0.00009 0.00006 -0.00003 1.74332 D54 1.60155 0.00000 -0.00021 -0.00086 -0.00107 1.60049 D55 -2.41140 0.00000 -0.00001 0.00012 0.00011 -2.41129 D56 -2.59962 0.00000 -0.00025 -0.00089 -0.00114 -2.60076 D57 -0.32939 0.00000 -0.00006 0.00009 0.00003 -0.32936 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005265 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-1.927949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421026 1.316301 -0.066149 2 6 0 -2.754407 0.701349 1.223901 3 6 0 -2.473078 -0.590835 1.459724 4 6 0 -1.763716 -1.427524 0.419592 5 6 0 -2.065429 -0.950889 -1.014092 6 6 0 -2.076841 0.557484 -1.121860 7 1 0 -2.486488 2.398505 -0.158368 8 1 0 -3.218106 1.319551 1.989286 9 1 0 -2.692110 -1.038296 2.427008 10 1 0 -0.677996 -1.369958 0.600511 11 1 0 -1.334957 -1.382875 -1.707493 12 1 0 -1.874471 1.011329 -2.090046 13 1 0 -2.032546 -2.485486 0.523959 14 1 0 -3.052240 -1.327095 -1.334540 15 6 0 2.876583 1.282161 -0.345639 16 6 0 1.650593 0.767058 -0.336872 17 6 0 3.085209 -0.905518 -0.030945 18 1 0 3.194670 -1.147966 1.040593 19 1 0 3.430412 -1.733370 -0.656179 20 8 0 3.832298 0.271554 -0.331904 21 8 0 1.714340 -0.623871 -0.316502 22 1 0 3.240607 2.295789 -0.399833 23 1 0 0.664521 1.203241 -0.378668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467494 0.000000 3 C 2.442983 1.343316 0.000000 4 C 2.862967 2.482032 1.511661 0.000000 5 C 2.482981 2.865867 2.532900 1.540669 0.000000 6 C 1.344914 2.445892 2.853107 2.532662 1.512261 7 H 1.088097 2.205172 3.399199 3.936360 3.482527 8 H 2.204577 1.087660 2.117800 3.482185 3.937492 9 H 3.439978 2.116061 1.088041 2.245692 3.498791 10 H 3.270869 2.998402 2.137195 1.102195 2.169684 11 H 3.340526 3.866769 3.457444 2.170327 1.095905 12 H 2.118464 3.442764 3.940321 3.501222 2.245984 13 H 3.866876 3.341694 2.158571 1.096561 2.172940 14 H 2.999131 3.278553 2.947104 2.178843 1.103637 15 C 5.305087 5.874424 5.948641 5.427739 5.464140 16 C 4.117408 4.673795 4.698542 4.128672 4.149552 17 C 5.937706 6.185287 5.763304 4.897708 5.243826 18 H 6.231657 6.232583 5.710467 5.004936 5.650594 19 H 6.624799 6.907572 6.374451 5.313171 5.562791 20 O 6.345564 6.781588 6.611460 5.896353 6.061594 21 O 4.574735 4.909048 4.548686 3.644800 3.857490 22 H 5.755417 6.412405 6.666089 6.291085 6.250779 23 H 3.103394 3.809094 4.054987 3.668034 3.535062 6 7 8 9 10 6 C 0.000000 7 H 2.117897 0.000000 8 H 3.400362 2.512334 0.000000 9 H 3.939484 4.305583 2.455141 0.000000 10 H 2.939109 4.248277 3.951496 2.739115 0.000000 11 H 2.158322 4.245545 4.951317 4.365169 2.399718 12 H 1.088262 2.455647 4.305962 5.027253 3.786975 13 H 3.459819 4.952272 4.246297 2.480116 1.756436 14 H 2.132669 3.947601 4.252066 3.789767 3.063216 15 C 5.065973 5.481225 6.526753 6.639461 4.534751 16 C 3.814957 4.450722 5.424066 5.455035 3.296642 17 C 5.475147 6.478936 6.983126 6.279855 3.843976 18 H 5.947571 6.803714 6.936307 6.048831 3.903908 19 H 5.982867 7.233941 7.779563 6.890170 4.311653 20 O 5.968560 6.669414 7.496293 7.203832 4.889448 21 O 4.051822 5.177521 5.781226 5.207245 2.668488 22 H 5.640769 5.733103 6.955278 7.369144 5.458373 23 H 2.912799 3.377284 4.549233 4.915616 3.063086 11 12 13 14 15 11 H 0.000000 12 H 2.483876 0.000000 13 H 2.584910 4.368721 0.000000 14 H 1.758200 2.725098 2.415711 0.000000 15 C 5.166637 5.068414 6.249073 6.552640 0.000000 16 C 3.926108 3.944537 4.988545 5.243802 1.329834 17 C 4.751479 5.701985 5.384760 6.288511 2.220022 18 H 5.303271 6.337165 5.420301 6.685599 2.815731 19 H 4.892530 6.142567 5.639354 6.530697 3.081654 20 O 5.597312 6.017104 6.536831 7.138475 1.391009 21 O 3.436446 4.324224 4.267452 4.924552 2.232625 22 H 6.014842 5.538111 7.177752 7.321126 1.078374 23 H 3.528694 3.067919 4.657854 4.596803 2.213716 16 17 18 19 20 16 C 0.000000 17 C 2.224685 0.000000 18 H 2.819380 1.104064 0.000000 19 H 3.085749 1.093353 1.810334 0.000000 20 O 2.237271 1.426259 2.074935 2.070359 0.000000 21 O 1.392537 1.428338 2.075514 2.071538 2.299514 22 H 2.206609 3.226234 3.733147 4.041764 2.110033 23 H 1.079046 3.229165 3.734184 4.043618 3.302278 21 22 23 21 O 0.000000 22 H 3.295579 0.000000 23 H 2.108156 2.798272 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 -2.391613 1.415754 -0.017392 2 6 0 -2.869920 0.608766 1.111116 3 6 0 -2.650446 -0.716003 1.147420 4 6 0 -1.864469 -1.397442 0.050606 5 6 0 -2.007336 -0.673985 -1.302117 6 6 0 -1.965055 0.830056 -1.150440 7 1 0 -2.416747 2.499927 0.071439 8 1 0 -3.390240 1.110065 1.924117 9 1 0 -2.977925 -1.309053 1.998820 10 1 0 -0.801149 -1.419976 0.339876 11 1 0 -1.223619 -1.015983 -1.987559 12 1 0 -1.653876 1.430294 -2.003198 13 1 0 -2.172338 -2.444730 -0.053555 14 1 0 -2.967352 -0.946298 -1.773531 15 6 0 2.904221 1.190521 0.200229 16 6 0 1.669394 0.736968 0.005421 17 6 0 3.018054 -1.026090 0.153623 18 1 0 3.012656 -1.449519 1.173249 19 1 0 3.400526 -1.752027 -0.568978 20 8 0 3.824663 0.149943 0.130310 21 8 0 1.691255 -0.639110 -0.206931 22 1 0 3.300479 2.181447 0.354941 23 1 0 0.705259 1.217925 -0.053452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1307907 0.4686902 0.4447081 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 571.2643155125 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000123 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532634541 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0094 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 -0.000005611 -0.000002962 -0.000005163 2 6 0.000001605 0.000004256 0.000008692 3 6 -0.000001034 0.000005573 -0.000005546 4 6 0.000001428 -0.000001896 0.000000590 5 6 0.000001181 -0.000008958 -0.000000865 6 6 -0.000004557 0.000007965 0.000002812 7 1 0.000000067 0.000000728 0.000000207 8 1 -0.000000073 -0.000000698 -0.000001165 9 1 0.000000897 -0.000001303 0.000001651 10 1 0.000001458 -0.000005572 -0.000005456 11 1 0.000001173 -0.000001549 -0.000000825 12 1 0.000003295 -0.000001058 0.000000793 13 1 -0.000001386 0.000000814 0.000000418 14 1 0.000001752 0.000001070 0.000005068 15 6 0.000011286 0.000001210 -0.000006758 16 6 -0.000000197 -0.000006131 0.000007713 17 6 0.000000779 0.000022952 -0.000008870 18 1 0.000002895 -0.000007882 0.000008909 19 1 0.000004239 -0.000006328 0.000002674 20 8 -0.000014809 0.000002619 -0.000003263 21 8 -0.000007556 -0.000003102 0.000000894 22 1 0.000000761 -0.000001725 0.000000382 23 1 0.000002409 0.000001976 -0.000002892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022952 RMS 0.000005310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012692 RMS 0.000002743 Search for a local minimum. Step number 48 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 45 46 47 48 DE= -3.99D-08 DEPred=-1.93D-08 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.13D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 ITU= 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00099 0.00165 0.00223 0.00264 Eigenvalues --- 0.00562 0.00870 0.01348 0.01664 0.01908 Eigenvalues --- 0.01985 0.02198 0.02395 0.02460 0.02527 Eigenvalues --- 0.03137 0.03785 0.04339 0.05066 0.05835 Eigenvalues --- 0.06472 0.07083 0.07732 0.08300 0.09448 Eigenvalues --- 0.10040 0.11643 0.11901 0.12592 0.13503 Eigenvalues --- 0.15842 0.15958 0.15977 0.16031 0.16277 Eigenvalues --- 0.18806 0.21239 0.21977 0.22833 0.24838 Eigenvalues --- 0.28085 0.30251 0.31299 0.32194 0.32542 Eigenvalues --- 0.32896 0.33220 0.33837 0.34071 0.34654 Eigenvalues --- 0.35052 0.35108 0.35128 0.35144 0.35189 Eigenvalues --- 0.37016 0.37661 0.40713 0.43530 0.47535 Eigenvalues --- 0.54021 0.55756 0.57368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.13164406D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.57426 -1.34898 -0.29229 0.06776 -0.00075 Iteration 1 RMS(Cart)= 0.00445372 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77316 0.00000 -0.00007 -0.00001 -0.00007 2.77309 R2 2.54152 0.00000 0.00003 0.00001 0.00004 2.54155 R3 2.05620 0.00000 0.00000 0.00000 0.00000 2.05621 R4 2.53850 0.00000 0.00003 0.00000 0.00004 2.53854 R5 2.05538 0.00000 0.00001 0.00000 0.00001 2.05539 R6 2.85663 0.00000 -0.00003 0.00001 -0.00003 2.85660 R7 2.05610 0.00000 -0.00001 0.00000 -0.00001 2.05609 R8 2.91144 0.00000 0.00002 0.00000 0.00001 2.91145 R9 2.08285 0.00000 0.00000 0.00001 0.00001 2.08285 R10 2.07220 0.00000 0.00001 0.00000 0.00001 2.07221 R11 2.85776 0.00001 -0.00003 0.00001 -0.00002 2.85774 R12 2.07096 0.00000 0.00000 0.00001 0.00000 2.07096 R13 2.08557 0.00000 0.00002 0.00000 0.00002 2.08559 R14 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R15 5.04271 0.00000 -0.00066 -0.00149 -0.00215 5.04057 R16 2.51302 0.00000 -0.00003 0.00001 -0.00002 2.51300 R17 2.62863 -0.00001 0.00003 -0.00002 0.00001 2.62864 R18 2.03783 0.00000 0.00001 0.00000 0.00001 2.03784 R19 2.63151 0.00000 -0.00003 0.00000 -0.00003 2.63148 R20 2.03910 0.00000 0.00001 0.00001 0.00002 2.03912 R21 2.08638 0.00001 -0.00010 0.00000 -0.00009 2.08629 R22 2.06614 0.00000 -0.00005 0.00000 -0.00005 2.06609 R23 2.69524 -0.00001 0.00021 0.00002 0.00023 2.69547 R24 2.69917 0.00000 0.00007 -0.00001 0.00006 2.69922 A1 2.10802 0.00000 0.00002 0.00000 0.00002 2.10804 A2 2.06874 0.00000 0.00002 0.00000 0.00003 2.06876 A3 2.10601 0.00000 -0.00004 0.00000 -0.00005 2.10597 A4 2.10580 0.00000 0.00004 -0.00001 0.00003 2.10583 A5 2.06836 0.00000 0.00000 0.00001 0.00001 2.06837 A6 2.10888 0.00000 -0.00004 0.00001 -0.00004 2.10884 A7 2.10587 0.00001 -0.00007 0.00000 -0.00007 2.10580 A8 2.10541 0.00000 -0.00005 -0.00001 -0.00006 2.10535 A9 2.06980 0.00000 0.00012 0.00000 0.00012 2.06992 A10 1.95753 0.00000 -0.00001 -0.00004 -0.00006 1.95747 A11 1.89694 0.00000 -0.00003 -0.00005 -0.00008 1.89687 A12 1.93208 0.00000 0.00005 0.00001 0.00006 1.93214 A13 1.90656 0.00000 0.00003 0.00003 0.00006 1.90663 A14 1.91669 0.00000 -0.00003 0.00001 -0.00003 1.91666 A15 1.85070 0.00000 -0.00001 0.00004 0.00004 1.85073 A16 1.95667 0.00000 0.00001 -0.00002 -0.00002 1.95665 A17 1.91379 0.00000 0.00001 0.00004 0.00005 1.91383 A18 1.91754 0.00000 -0.00002 -0.00001 -0.00003 1.91751 A19 1.93169 0.00000 0.00007 0.00003 0.00011 1.93180 A20 1.88869 0.00000 -0.00002 -0.00001 -0.00003 1.88866 A21 1.85241 0.00000 -0.00005 -0.00003 -0.00008 1.85233 A22 2.10453 0.00000 -0.00008 -0.00002 -0.00010 2.10444 A23 2.10673 0.00000 -0.00004 0.00000 -0.00004 2.10670 A24 2.06913 0.00000 0.00011 0.00002 0.00013 2.06925 A25 2.57050 0.00000 0.00234 0.00268 0.00502 2.57552 A26 1.93043 0.00000 0.00003 0.00000 0.00003 1.93047 A27 2.31261 0.00000 -0.00009 -0.00001 -0.00010 2.31251 A28 2.03921 0.00000 0.00006 0.00001 0.00008 2.03929 A29 1.92281 0.00000 0.00005 0.00000 0.00004 1.92286 A30 2.32629 0.00000 0.00004 -0.00001 0.00003 2.32632 A31 2.03327 0.00000 -0.00010 0.00002 -0.00008 2.03319 A32 1.93631 -0.00001 0.00018 0.00000 0.00018 1.93649 A33 1.91144 0.00000 -0.00006 -0.00001 -0.00007 1.91137 A34 1.90974 0.00000 0.00000 0.00001 0.00000 1.90974 A35 1.91647 0.00000 -0.00010 0.00001 -0.00010 1.91637 A36 1.91559 0.00000 0.00002 0.00000 0.00002 1.91561 A37 1.87320 0.00000 -0.00004 0.00000 -0.00004 1.87315 A38 1.81500 0.00001 -0.00007 -0.00001 -0.00008 1.81492 A39 1.81652 0.00000 0.00047 0.00041 0.00088 1.81740 A40 2.39884 0.00000 0.00071 0.00080 0.00151 2.40035 A41 1.81710 -0.00001 -0.00002 -0.00001 -0.00003 1.81707 D1 0.23101 0.00000 0.00001 0.00004 0.00006 0.23107 D2 -2.92870 0.00000 -0.00003 0.00001 -0.00002 -2.92872 D3 -2.94131 0.00000 -0.00003 0.00004 0.00001 -2.94129 D4 0.18217 0.00000 -0.00007 0.00001 -0.00006 0.18210 D5 0.03181 0.00000 0.00007 0.00002 0.00009 0.03190 D6 3.09204 0.00000 -0.00003 0.00000 -0.00002 3.09202 D7 -3.07840 0.00000 0.00012 0.00002 0.00014 -3.07826 D8 -0.01817 0.00000 0.00002 0.00000 0.00002 -0.01815 D9 0.03726 0.00000 -0.00001 0.00000 -0.00001 0.03726 D10 3.10814 0.00000 -0.00002 -0.00004 -0.00006 3.10808 D11 -3.08578 0.00000 0.00003 0.00004 0.00007 -3.08572 D12 -0.01491 0.00000 0.00002 0.00000 0.00002 -0.01489 D13 -0.51264 0.00000 -0.00006 -0.00010 -0.00016 -0.51280 D14 1.59719 0.00000 -0.00005 -0.00012 -0.00017 1.59702 D15 -2.66009 0.00000 -0.00004 -0.00009 -0.00013 -2.66022 D16 2.69825 0.00000 -0.00004 -0.00006 -0.00010 2.69815 D17 -1.47511 0.00000 -0.00003 -0.00008 -0.00011 -1.47521 D18 0.55080 0.00000 -0.00003 -0.00005 -0.00007 0.55073 D19 0.71390 0.00000 0.00016 0.00015 0.00031 0.71421 D20 2.86679 0.00000 0.00026 0.00020 0.00047 2.86726 D21 -1.38687 0.00000 0.00019 0.00019 0.00038 -1.38649 D22 -1.39037 0.00000 0.00019 0.00021 0.00040 -1.38997 D23 0.76253 0.00000 0.00029 0.00027 0.00056 0.76308 D24 2.79205 0.00000 0.00022 0.00025 0.00047 2.79252 D25 2.87000 0.00000 0.00019 0.00014 0.00033 2.87033 D26 -1.26029 0.00000 0.00030 0.00019 0.00049 -1.25980 D27 0.76923 0.00000 0.00023 0.00017 0.00040 0.76963 D28 -2.04286 0.00000 0.00458 0.00393 0.00851 -2.03436 D29 0.09805 0.00000 0.00456 0.00387 0.00843 0.10648 D30 2.16261 0.00000 0.00453 0.00392 0.00845 2.17107 D31 -0.50702 0.00000 -0.00015 -0.00012 -0.00027 -0.50729 D32 2.71421 0.00000 -0.00004 -0.00011 -0.00015 2.71407 D33 -2.64981 0.00000 -0.00021 -0.00018 -0.00039 -2.65020 D34 0.57142 0.00000 -0.00011 -0.00016 -0.00027 0.57115 D35 1.61043 0.00000 -0.00018 -0.00016 -0.00034 1.61009 D36 -1.45153 0.00000 -0.00008 -0.00014 -0.00022 -1.45174 D37 1.17948 0.00000 -0.00614 -0.00622 -0.01236 1.16711 D38 -2.83213 0.00000 -0.00453 -0.00456 -0.00909 -2.84122 D39 0.00014 0.00000 -0.00005 -0.00004 -0.00009 0.00005 D40 -3.09516 0.00000 0.00009 -0.00003 0.00006 -3.09510 D41 3.09259 0.00000 0.00011 0.00002 0.00014 3.09272 D42 -0.00271 0.00000 0.00025 0.00003 0.00028 -0.00243 D43 -0.20595 0.00000 -0.00005 0.00001 -0.00004 -0.20599 D44 2.97624 0.00000 -0.00017 -0.00005 -0.00022 2.97602 D45 2.78497 0.00000 0.00148 0.00149 0.00297 2.78794 D46 0.20555 0.00000 0.00013 0.00006 0.00019 0.20574 D47 -0.39427 0.00000 0.00137 0.00148 0.00285 -0.39142 D48 -2.97369 0.00000 0.00002 0.00005 0.00008 -2.97362 D49 -1.74272 0.00000 0.00017 0.00004 0.00021 -1.74252 D50 2.41022 0.00000 0.00005 0.00004 0.00009 2.41031 D51 0.32885 0.00000 0.00011 0.00003 0.00015 0.32900 D52 -0.52809 0.00000 -0.00200 -0.00185 -0.00385 -0.53194 D53 1.74332 0.00000 -0.00024 -0.00007 -0.00031 1.74301 D54 1.60049 0.00000 -0.00177 -0.00185 -0.00362 1.59687 D55 -2.41129 0.00000 -0.00001 -0.00007 -0.00007 -2.41137 D56 -2.60076 0.00000 -0.00190 -0.00184 -0.00375 -2.60451 D57 -0.32936 0.00000 -0.00014 -0.00006 -0.00020 -0.32956 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.017040 0.001800 NO RMS Displacement 0.004471 0.001200 NO Predicted change in Energy=-4.678531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418770 1.316245 -0.066020 2 6 0 -2.749031 0.701288 1.224785 3 6 0 -2.469221 -0.591514 1.459131 4 6 0 -1.764728 -1.428906 0.416281 5 6 0 -2.070521 -0.951099 -1.016155 6 6 0 -2.079405 0.557327 -1.123242 7 1 0 -2.482607 2.398606 -0.157546 8 1 0 -3.209089 1.319956 1.991994 9 1 0 -2.685878 -1.038946 2.426954 10 1 0 -0.678324 -1.373134 0.593643 11 1 0 -1.343420 -1.384308 -1.712336 12 1 0 -1.879416 1.011324 -2.091847 13 1 0 -2.034917 -2.486488 0.521030 14 1 0 -3.059207 -1.325240 -1.333257 15 6 0 2.875757 1.282772 -0.345855 16 6 0 1.650314 0.766395 -0.337562 17 6 0 3.086209 -0.904008 -0.025937 18 1 0 3.194385 -1.143728 1.046296 19 1 0 3.433194 -1.732860 -0.648810 20 8 0 3.832559 0.273241 -0.328610 21 8 0 1.715444 -0.624405 -0.314130 22 1 0 3.238675 2.296715 -0.401650 23 1 0 0.663816 1.201408 -0.381676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467454 0.000000 3 C 2.442985 1.343335 0.000000 4 C 2.862908 2.481987 1.511646 0.000000 5 C 2.482918 2.865759 2.532845 1.540676 0.000000 6 C 1.344933 2.445886 2.853147 2.532642 1.512249 7 H 1.088098 2.205155 3.399212 3.936303 3.482463 8 H 2.204550 1.087663 2.117797 3.482139 3.937383 9 H 3.439941 2.116038 1.088034 2.245750 3.498768 10 H 3.270637 2.998232 2.137127 1.102198 2.169740 11 H 3.340616 3.866799 3.457478 2.170369 1.095907 12 H 2.118456 3.442732 3.940356 3.501226 2.246050 13 H 3.866879 3.341728 2.158606 1.096565 2.172930 14 H 2.998915 3.278202 2.946841 2.178832 1.103647 15 C 5.302023 5.868840 5.944722 5.428458 5.468560 16 C 4.115035 4.668984 4.694954 4.129182 4.153900 17 C 5.935986 6.179912 5.758983 4.899252 5.251154 18 H 6.228662 6.225764 5.705419 5.007100 5.657742 19 H 6.624361 6.903285 6.370604 5.314621 5.571083 20 O 6.343180 6.775957 6.607288 5.897609 6.067790 21 O 4.573773 4.904820 4.544993 3.645863 3.864336 22 H 5.751578 6.406505 6.662166 6.291527 6.254077 23 H 3.100832 3.805044 4.052044 3.667849 3.537294 6 7 8 9 10 6 C 0.000000 7 H 2.117888 0.000000 8 H 3.400365 2.512327 0.000000 9 H 3.939517 4.305546 2.455068 0.000000 10 H 2.938946 4.248028 3.951315 2.739158 0.000000 11 H 2.158391 4.245651 4.951345 4.365225 2.400003 12 H 1.088257 2.455588 4.305931 5.027281 3.786834 13 H 3.459830 4.952276 4.246343 2.480256 1.756467 14 H 2.132645 3.947378 4.251685 3.789529 3.063305 15 C 5.067962 5.476551 6.518610 6.634051 4.535194 16 C 3.817304 4.447196 5.417293 5.450172 3.296556 17 C 5.479339 6.475824 6.974872 6.273108 3.843914 18 H 5.950912 6.798941 6.925934 6.041084 3.905816 19 H 5.988221 7.232361 7.772609 6.883668 4.310182 20 O 5.971890 6.665415 7.487698 7.197569 4.889700 21 O 4.056110 5.175591 5.774925 5.201636 2.667353 22 H 5.641644 5.727393 6.946744 7.363965 5.459055 23 H 2.913764 3.373943 4.543980 4.912030 3.062818 11 12 13 14 15 11 H 0.000000 12 H 2.484023 0.000000 13 H 2.584743 4.368752 0.000000 14 H 1.758156 2.725233 2.415792 0.000000 15 C 5.175137 5.072854 6.250883 6.557476 0.000000 16 C 3.934205 3.949241 4.989926 5.248422 1.329821 17 C 4.764058 5.709108 5.387890 6.297036 2.220056 18 H 5.315977 6.343158 5.424437 6.693477 2.815584 19 H 4.905978 6.151156 5.642404 6.541092 3.081648 20 O 5.608291 6.023324 6.539516 7.145691 1.391015 21 O 3.448055 4.331155 4.269667 4.932249 2.232635 22 H 6.021912 5.541106 7.179217 7.324600 1.078380 23 H 3.533494 3.070642 4.658177 4.598951 2.213727 16 17 18 19 20 16 C 0.000000 17 C 2.224669 0.000000 18 H 2.819182 1.104016 0.000000 19 H 3.085742 1.093327 1.810384 0.000000 20 O 2.237292 1.426381 2.074954 2.070376 0.000000 21 O 1.392521 1.428367 2.075506 2.071557 2.299599 22 H 2.206554 3.226304 3.732983 4.041831 2.110091 23 H 1.079056 3.229136 3.733972 4.043605 3.302309 21 22 23 21 O 0.000000 22 H 3.295578 0.000000 23 H 2.108097 2.798213 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 -2.389294 1.416220 -0.014123 2 6 0 -2.863564 0.608477 1.115497 3 6 0 -2.645766 -0.716656 1.149165 4 6 0 -1.865728 -1.397723 0.047910 5 6 0 -2.014012 -0.672382 -1.303228 6 6 0 -1.968743 0.831391 -1.149886 7 1 0 -2.412509 2.500316 0.076169 8 1 0 -3.379435 1.109460 1.931528 9 1 0 -2.970171 -1.310248 2.001354 10 1 0 -0.801124 -1.421874 0.332295 11 1 0 -1.234227 -1.014793 -1.992941 12 1 0 -1.660650 1.432334 -2.003262 13 1 0 -2.175349 -2.444507 -0.056165 14 1 0 -2.976736 -0.942648 -1.770297 15 6 0 2.903702 1.190406 0.197194 16 6 0 1.669107 0.736064 0.002835 17 6 0 3.018255 -1.026286 0.154736 18 1 0 3.012575 -1.447628 1.175172 19 1 0 3.401280 -1.753396 -0.566352 20 8 0 3.824573 0.150055 0.129464 21 8 0 1.691472 -0.640356 -0.207118 22 1 0 3.299441 2.181781 0.350391 23 1 0 0.704803 1.216550 -0.057262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284778 0.4687609 0.4448361 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 571.2438548731 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000405 0.000097 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532634630 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0094 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 -0.000001154 -0.000000119 -0.000036451 2 6 -0.000002283 -0.000013058 0.000037442 3 6 -0.000009470 0.000034625 -0.000014789 4 6 0.000008859 -0.000012511 -0.000006055 5 6 -0.000005774 -0.000018060 0.000000173 6 6 -0.000009429 0.000022386 0.000021878 7 1 0.000000810 0.000001063 0.000003506 8 1 -0.000000518 -0.000000649 -0.000004320 9 1 0.000003805 -0.000010108 0.000001806 10 1 0.000002701 -0.000005541 -0.000004613 11 1 0.000003130 0.000001609 -0.000004246 12 1 0.000006100 -0.000006912 -0.000002756 13 1 -0.000002889 0.000004211 0.000002738 14 1 0.000004597 0.000001264 0.000007153 15 6 0.000021202 0.000011008 0.000004113 16 6 -0.000033373 -0.000009171 -0.000003045 17 6 0.000002017 0.000103623 -0.000052569 18 1 0.000007218 -0.000021659 0.000028946 19 1 0.000005072 -0.000021833 0.000004879 20 8 -0.000050365 -0.000039278 0.000011330 21 8 0.000033374 -0.000021347 0.000008777 22 1 0.000007479 -0.000007742 -0.000004164 23 1 0.000008891 0.000008200 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103623 RMS 0.000020809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000058057 RMS 0.000009094 Search for a local minimum. Step number 49 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 37 39 40 41 42 43 44 45 46 47 48 49 DE= -8.83D-08 DEPred=-4.68D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.33D-02 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 ITU= -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00089 0.00179 0.00217 0.00266 Eigenvalues --- 0.00568 0.00845 0.01348 0.01653 0.01914 Eigenvalues --- 0.01990 0.02211 0.02350 0.02460 0.02546 Eigenvalues --- 0.03049 0.03774 0.04298 0.05049 0.05716 Eigenvalues --- 0.06477 0.07128 0.07789 0.08326 0.09508 Eigenvalues --- 0.10050 0.11581 0.11909 0.12585 0.13596 Eigenvalues --- 0.15842 0.15975 0.15996 0.16047 0.16531 Eigenvalues --- 0.18818 0.21202 0.21825 0.22991 0.25173 Eigenvalues --- 0.28179 0.30221 0.31303 0.32198 0.32498 Eigenvalues --- 0.32914 0.33120 0.33848 0.34219 0.34317 Eigenvalues --- 0.35018 0.35107 0.35112 0.35145 0.35161 Eigenvalues --- 0.37009 0.37677 0.41678 0.43648 0.53112 Eigenvalues --- 0.54027 0.56176 0.68384 Eigenvalue 1 is 5.23D-05 Eigenvector: D37 D38 D28 D30 D29 1 0.52833 0.39828 -0.37401 -0.37232 -0.37053 A25 D52 D56 D54 D45 1 -0.21269 0.14756 0.14467 0.14049 -0.10629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.32605532D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.12159 -1.38324 0.09430 0.10273 0.06462 Iteration 1 RMS(Cart)= 0.00784644 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00013414 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77309 0.00002 -0.00006 0.00000 -0.00006 2.77303 R2 2.54155 -0.00001 0.00003 0.00001 0.00004 2.54159 R3 2.05621 0.00000 0.00001 0.00000 0.00001 2.05621 R4 2.53854 -0.00001 0.00003 0.00001 0.00003 2.53857 R5 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R6 2.85660 0.00001 -0.00002 0.00001 -0.00001 2.85659 R7 2.05609 0.00000 -0.00001 0.00000 -0.00001 2.05607 R8 2.91145 -0.00001 0.00001 -0.00001 0.00001 2.91146 R9 2.08285 0.00000 0.00001 0.00001 0.00002 2.08288 R10 2.07221 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.85774 0.00001 0.00000 0.00001 0.00002 2.85775 R12 2.07096 0.00000 0.00000 0.00001 0.00001 2.07098 R13 2.08559 -0.00001 0.00000 0.00000 0.00000 2.08559 R14 2.05651 0.00000 -0.00001 0.00000 -0.00001 2.05650 R15 5.04057 0.00000 -0.00160 -0.00212 -0.00371 5.03685 R16 2.51300 0.00001 -0.00001 0.00000 0.00000 2.51299 R17 2.62864 -0.00002 -0.00002 -0.00001 -0.00003 2.62860 R18 2.03784 0.00000 0.00001 0.00000 0.00000 2.03785 R19 2.63148 0.00001 -0.00003 -0.00001 -0.00004 2.63144 R20 2.03912 -0.00001 0.00002 0.00001 0.00002 2.03914 R21 2.08629 0.00003 -0.00005 0.00001 -0.00004 2.08624 R22 2.06609 0.00002 -0.00002 0.00000 -0.00002 2.06607 R23 2.69547 -0.00006 0.00016 0.00002 0.00018 2.69565 R24 2.69922 -0.00002 0.00003 -0.00001 0.00002 2.69925 A1 2.10804 0.00000 0.00002 0.00000 0.00002 2.10806 A2 2.06876 0.00000 0.00002 0.00000 0.00002 2.06878 A3 2.10597 0.00000 -0.00004 0.00000 -0.00004 2.10593 A4 2.10583 -0.00001 0.00001 -0.00001 0.00000 2.10583 A5 2.06837 0.00000 0.00003 0.00001 0.00003 2.06840 A6 2.10884 0.00001 -0.00003 0.00001 -0.00003 2.10881 A7 2.10580 0.00001 -0.00003 -0.00001 -0.00004 2.10577 A8 2.10535 0.00000 -0.00005 0.00000 -0.00005 2.10530 A9 2.06992 -0.00002 0.00007 0.00001 0.00008 2.07000 A10 1.95747 -0.00001 -0.00007 -0.00007 -0.00014 1.95733 A11 1.89687 0.00000 -0.00009 -0.00007 -0.00017 1.89670 A12 1.93214 0.00000 0.00005 0.00003 0.00008 1.93223 A13 1.90663 0.00000 0.00009 0.00006 0.00015 1.90678 A14 1.91666 0.00000 -0.00003 0.00001 -0.00002 1.91664 A15 1.85073 0.00000 0.00006 0.00005 0.00011 1.85085 A16 1.95665 0.00000 -0.00003 -0.00003 -0.00006 1.95659 A17 1.91383 0.00000 0.00007 0.00006 0.00013 1.91396 A18 1.91751 0.00000 -0.00005 -0.00003 -0.00008 1.91742 A19 1.93180 0.00000 0.00010 0.00004 0.00014 1.93194 A20 1.88866 0.00000 -0.00004 -0.00001 -0.00004 1.88862 A21 1.85233 0.00000 -0.00005 -0.00004 -0.00009 1.85224 A22 2.10444 0.00001 -0.00009 -0.00005 -0.00015 2.10429 A23 2.10670 0.00000 -0.00002 0.00001 -0.00001 2.10669 A24 2.06925 -0.00001 0.00011 0.00004 0.00015 2.06940 A25 2.57552 0.00001 0.00500 0.00410 0.00910 2.58462 A26 1.93047 -0.00001 0.00002 0.00000 0.00003 1.93049 A27 2.31251 0.00001 -0.00008 0.00000 -0.00008 2.31243 A28 2.03929 -0.00001 0.00006 0.00000 0.00006 2.03935 A29 1.92286 -0.00002 0.00003 -0.00001 0.00003 1.92289 A30 2.32632 0.00000 -0.00001 -0.00001 -0.00002 2.32630 A31 2.03319 0.00002 -0.00003 0.00001 -0.00002 2.03317 A32 1.93649 -0.00001 0.00010 0.00000 0.00011 1.93660 A33 1.91137 0.00000 -0.00005 -0.00001 -0.00006 1.91131 A34 1.90974 0.00000 0.00002 0.00004 0.00006 1.90980 A35 1.91637 0.00000 -0.00006 -0.00003 -0.00010 1.91628 A36 1.91561 0.00000 0.00002 0.00000 0.00002 1.91563 A37 1.87315 0.00001 -0.00003 -0.00001 -0.00004 1.87312 A38 1.81492 0.00002 -0.00004 -0.00002 -0.00006 1.81487 A39 1.81740 0.00000 0.00086 0.00054 0.00138 1.81878 A40 2.40035 0.00000 0.00161 0.00151 0.00312 2.40347 A41 1.81707 0.00000 -0.00002 -0.00001 -0.00004 1.81703 D1 0.23107 0.00000 0.00002 0.00002 0.00004 0.23111 D2 -2.92872 0.00000 -0.00005 0.00005 0.00000 -2.92872 D3 -2.94129 0.00000 0.00008 0.00009 0.00017 -2.94112 D4 0.18210 0.00000 0.00001 0.00012 0.00013 0.18223 D5 0.03190 0.00000 0.00018 0.00012 0.00030 0.03220 D6 3.09202 0.00000 0.00012 0.00010 0.00021 3.09223 D7 -3.07826 0.00000 0.00012 0.00005 0.00016 -3.07810 D8 -0.01815 0.00000 0.00006 0.00002 0.00008 -0.01807 D9 0.03726 0.00000 -0.00003 0.00000 -0.00003 0.03723 D10 3.10808 0.00000 -0.00011 -0.00001 -0.00012 3.10796 D11 -3.08572 0.00000 0.00004 -0.00002 0.00002 -3.08570 D12 -0.01489 0.00000 -0.00004 -0.00003 -0.00007 -0.01497 D13 -0.51280 0.00000 -0.00012 -0.00015 -0.00027 -0.51307 D14 1.59702 0.00000 -0.00012 -0.00016 -0.00029 1.59673 D15 -2.66022 0.00000 -0.00008 -0.00012 -0.00020 -2.66042 D16 2.69815 0.00000 -0.00004 -0.00013 -0.00018 2.69797 D17 -1.47521 0.00000 -0.00004 -0.00015 -0.00019 -1.47541 D18 0.55073 0.00000 0.00000 -0.00011 -0.00011 0.55062 D19 0.71421 0.00000 0.00031 0.00027 0.00058 0.71479 D20 2.86726 0.00000 0.00046 0.00035 0.00081 2.86807 D21 -1.38649 0.00000 0.00041 0.00032 0.00073 -1.38576 D22 -1.38997 0.00000 0.00042 0.00036 0.00078 -1.38919 D23 0.76308 0.00000 0.00057 0.00045 0.00101 0.76410 D24 2.79252 0.00000 0.00051 0.00042 0.00093 2.79345 D25 2.87033 -0.00001 0.00031 0.00026 0.00057 2.87090 D26 -1.25980 0.00000 0.00046 0.00034 0.00080 -1.25900 D27 0.76963 0.00000 0.00041 0.00031 0.00072 0.77035 D28 -2.03436 0.00000 0.00876 0.00560 0.01436 -2.02000 D29 0.10648 -0.00001 0.00866 0.00550 0.01417 0.12065 D30 2.17107 0.00000 0.00871 0.00558 0.01429 2.18535 D31 -0.50729 0.00000 -0.00034 -0.00027 -0.00061 -0.50790 D32 2.71407 0.00000 -0.00028 -0.00025 -0.00052 2.71354 D33 -2.65020 0.00000 -0.00047 -0.00037 -0.00084 -2.65104 D34 0.57115 0.00000 -0.00041 -0.00034 -0.00075 0.57040 D35 1.61009 0.00000 -0.00045 -0.00034 -0.00078 1.60931 D36 -1.45174 0.00000 -0.00038 -0.00031 -0.00069 -1.45244 D37 1.16711 0.00000 -0.01288 -0.00912 -0.02201 1.14511 D38 -2.84122 0.00000 -0.00949 -0.00635 -0.01583 -2.85705 D39 0.00005 0.00000 -0.00014 -0.00005 -0.00019 -0.00014 D40 -3.09510 0.00000 0.00005 -0.00003 0.00002 -3.09509 D41 3.09272 0.00000 0.00011 0.00002 0.00013 3.09285 D42 -0.00243 0.00000 0.00029 0.00004 0.00034 -0.00209 D43 -0.20599 0.00000 0.00005 -0.00001 0.00003 -0.20596 D44 2.97602 0.00000 -0.00015 -0.00007 -0.00022 2.97579 D45 2.78794 0.00000 0.00309 0.00259 0.00568 2.79363 D46 0.20574 0.00000 0.00018 0.00009 0.00027 0.20601 D47 -0.39142 0.00000 0.00294 0.00258 0.00552 -0.38590 D48 -2.97362 0.00000 0.00003 0.00007 0.00010 -2.97352 D49 -1.74252 -0.00001 0.00008 0.00003 0.00011 -1.74241 D50 2.41031 0.00001 0.00002 0.00005 0.00008 2.41039 D51 0.32900 0.00000 0.00006 0.00007 0.00013 0.32913 D52 -0.53194 0.00001 -0.00386 -0.00302 -0.00688 -0.53882 D53 1.74301 0.00001 -0.00020 -0.00009 -0.00029 1.74272 D54 1.59687 -0.00001 -0.00371 -0.00299 -0.00670 1.59017 D55 -2.41137 -0.00001 -0.00005 -0.00006 -0.00011 -2.41147 D56 -2.60451 0.00000 -0.00379 -0.00302 -0.00682 -2.61133 D57 -0.32956 0.00000 -0.00014 -0.00009 -0.00023 -0.32979 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028212 0.001800 NO RMS Displacement 0.007905 0.001200 NO Predicted change in Energy=-7.220397D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415533 1.316248 -0.065506 2 6 0 -2.740201 0.700929 1.226511 3 6 0 -2.462663 -0.592897 1.457995 4 6 0 -1.766435 -1.431153 0.410308 5 6 0 -2.079476 -0.951098 -1.019812 6 6 0 -2.084293 0.557460 -1.125420 7 1 0 -2.476714 2.398888 -0.155578 8 1 0 -3.194159 1.320086 1.996951 9 1 0 -2.675010 -1.040619 2.426632 10 1 0 -0.678889 -1.378218 0.581509 11 1 0 -1.358197 -1.386059 -1.720949 12 1 0 -1.888328 1.011915 -2.094626 13 1 0 -2.038741 -2.488139 0.515576 14 1 0 -3.071319 -1.321787 -1.331064 15 6 0 2.874667 1.283550 -0.347025 16 6 0 1.650170 0.764933 -0.339207 17 6 0 3.088342 -0.901366 -0.016585 18 1 0 3.194360 -1.135855 1.056995 19 1 0 3.438430 -1.732371 -0.634816 20 8 0 3.833310 0.275930 -0.322912 21 8 0 1.717780 -0.625607 -0.309472 22 1 0 3.235752 2.297947 -0.406391 23 1 0 0.662970 1.197924 -0.387632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467425 0.000000 3 C 2.442971 1.343353 0.000000 4 C 2.862855 2.481971 1.511640 0.000000 5 C 2.482839 2.865609 2.532719 1.540678 0.000000 6 C 1.344952 2.445890 2.853159 2.532602 1.512258 7 H 1.088102 2.205144 3.399204 3.936234 3.482399 8 H 2.204542 1.087664 2.117797 3.482119 3.937214 9 H 3.439899 2.116018 1.088028 2.245793 3.498664 10 H 3.270276 2.997980 2.137008 1.102210 2.169863 11 H 3.340795 3.866907 3.457547 2.170471 1.095914 12 H 2.118464 3.442724 3.940355 3.501162 2.246149 13 H 3.866909 3.341800 2.158658 1.096563 2.172917 14 H 2.998486 3.277530 2.946284 2.178774 1.103649 15 C 5.297786 5.860223 5.938538 5.429824 5.476297 16 C 4.112031 4.661644 4.689246 4.130103 4.161519 17 C 5.934041 6.171268 5.751799 4.902221 5.264530 18 H 6.224445 6.214622 5.697149 5.011476 5.671032 19 H 6.624732 6.896446 6.364051 5.317296 5.586223 20 O 6.340075 6.767007 6.600436 5.899906 6.078841 21 O 4.573247 4.898217 4.538844 3.647840 3.876813 22 H 5.746039 6.397566 6.656188 6.292461 6.259731 23 H 3.097571 3.799215 4.047586 3.667528 3.541038 6 7 8 9 10 6 C 0.000000 7 H 2.117887 0.000000 8 H 3.400383 2.512354 0.000000 9 H 3.939527 4.305501 2.455009 0.000000 10 H 2.938642 4.247588 3.951064 2.739151 0.000000 11 H 2.158503 4.245856 4.951440 4.365289 2.400591 12 H 1.088252 2.455565 4.305946 5.027279 3.786447 13 H 3.459857 4.952302 4.246415 2.480379 1.756550 14 H 2.132622 3.946992 4.250914 3.788983 3.063468 15 C 5.071922 5.469727 6.505860 6.625243 4.535962 16 C 3.821961 4.442375 5.406788 5.442156 3.296260 17 C 5.487608 6.471541 6.961250 6.261384 3.844104 18 H 5.957720 6.791599 6.908570 6.027808 3.909845 19 H 5.998707 7.230899 7.761117 6.872054 4.307806 20 O 5.978403 6.659681 7.473777 7.186899 4.890207 21 O 4.064625 5.173493 5.764760 5.191829 2.665388 22 H 5.643508 5.718861 6.933688 7.355892 5.460271 23 H 2.915815 3.369537 4.536365 4.906451 3.062079 11 12 13 14 15 11 H 0.000000 12 H 2.484140 0.000000 13 H 2.584524 4.368771 0.000000 14 H 1.758103 2.725557 2.415920 0.000000 15 C 5.189568 5.080749 6.253903 6.565886 0.000000 16 C 3.947942 3.957709 4.992113 5.256485 1.329819 17 C 4.786595 5.722424 5.393332 6.312371 2.220068 18 H 5.339040 6.354474 5.432049 6.707915 2.815492 19 H 4.930238 6.167373 5.647477 6.559738 3.081628 20 O 5.627474 6.034715 6.544014 7.158419 1.390997 21 O 3.468745 4.344222 4.273310 4.946087 2.232639 22 H 6.033601 5.546189 7.181707 7.330528 1.078382 23 H 3.541160 3.075312 4.658549 4.602599 2.213727 16 17 18 19 20 16 C 0.000000 17 C 2.224630 0.000000 18 H 2.819024 1.103993 0.000000 19 H 3.085739 1.093316 1.810422 0.000000 20 O 2.237295 1.426478 2.074979 2.070384 0.000000 21 O 1.392500 1.428379 2.075542 2.071573 2.299656 22 H 2.206517 3.226342 3.732855 4.041870 2.110117 23 H 1.079069 3.229106 3.733819 4.043625 3.302320 21 22 23 21 O 0.000000 22 H 3.295573 0.000000 23 H 2.108079 2.798145 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 -2.386100 1.416942 -0.007166 2 6 0 -2.853112 0.606645 1.123610 3 6 0 -2.637718 -0.719035 1.151456 4 6 0 -1.867741 -1.398166 0.041964 5 6 0 -2.025658 -0.668352 -1.305673 6 6 0 -1.975681 0.834837 -1.148045 7 1 0 -2.406267 2.500799 0.086707 8 1 0 -3.361525 1.106085 1.945249 9 1 0 -2.956542 -1.314568 2.004389 10 1 0 -0.800965 -1.424957 0.317898 11 1 0 -1.252635 -1.010486 -2.003102 12 1 0 -1.672900 1.437846 -2.001858 13 1 0 -2.180054 -2.444072 -0.062873 14 1 0 -2.992951 -0.934957 -1.765354 15 6 0 2.903083 1.190216 0.192014 16 6 0 1.668894 0.734455 -0.001579 17 6 0 3.019031 -1.026539 0.156552 18 1 0 3.012979 -1.444574 1.178321 19 1 0 3.403035 -1.755617 -0.562006 20 8 0 3.824687 0.150297 0.128058 21 8 0 1.692256 -0.642547 -0.207434 22 1 0 3.297986 2.182334 0.342550 23 1 0 0.704307 1.214144 -0.063717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1246355 0.4687781 0.4449589 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 571.1911038776 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000860 -0.000706 0.000134 Ang= -0.13 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=164757679. 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) = -500.532634781 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0094 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 0.000011052 0.000005934 -0.000059657 2 6 -0.000012973 -0.000034061 0.000052303 3 6 -0.000018293 0.000053921 -0.000017430 4 6 0.000019957 -0.000007356 -0.000013274 5 6 -0.000009160 -0.000017150 0.000005057 6 6 -0.000009894 0.000029596 0.000040243 7 1 0.000001189 0.000000366 0.000005593 8 1 0.000001392 0.000001247 -0.000005874 9 1 0.000005648 -0.000016602 0.000002103 10 1 0.000001517 -0.000011014 -0.000005198 11 1 0.000003178 0.000002919 -0.000007788 12 1 0.000003044 -0.000011966 -0.000006379 13 1 -0.000003243 0.000005948 0.000006372 14 1 0.000004939 -0.000001659 0.000005577 15 6 0.000013492 0.000020664 0.000022061 16 6 -0.000059264 -0.000001250 -0.000021987 17 6 0.000011964 0.000152159 -0.000089178 18 1 0.000004732 -0.000027294 0.000038758 19 1 0.000001692 -0.000030099 0.000009618 20 8 -0.000068886 -0.000079128 0.000021137 21 8 0.000072058 -0.000035221 0.000021689 22 1 0.000012659 -0.000010401 -0.000008923 23 1 0.000013200 0.000010450 0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152159 RMS 0.000032865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000097828 RMS 0.000014237 Search for a local minimum. Step number 50 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.51D-07 DEPred=-7.22D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 4.08D-02 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 ITU= 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00085 0.00171 0.00212 0.00267 Eigenvalues --- 0.00565 0.00782 0.01361 0.01636 0.01918 Eigenvalues --- 0.01998 0.02214 0.02295 0.02442 0.02564 Eigenvalues --- 0.03192 0.03778 0.04383 0.04913 0.05646 Eigenvalues --- 0.06501 0.07119 0.07865 0.08083 0.09546 Eigenvalues --- 0.10073 0.11556 0.11908 0.12524 0.13682 Eigenvalues --- 0.15819 0.15974 0.15993 0.16016 0.16641 Eigenvalues --- 0.18686 0.20761 0.21816 0.23317 0.25466 Eigenvalues --- 0.28276 0.29963 0.31324 0.32180 0.32533 Eigenvalues --- 0.32918 0.33033 0.33591 0.33935 0.34262 Eigenvalues --- 0.35006 0.35105 0.35108 0.35148 0.35160 Eigenvalues --- 0.36950 0.37672 0.41939 0.43648 0.53486 Eigenvalues --- 0.53957 0.56967 0.94095 Eigenvalue 1 is 1.23D-05 Eigenvector: D37 D38 D28 D30 D29 1 0.53809 0.39340 -0.35732 -0.35618 -0.35342 A25 D52 D56 D54 D45 1 -0.21920 0.16100 0.15943 0.15705 -0.12909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.74710033D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.51158 -2.40756 0.82958 0.20878 -0.14237 Iteration 1 RMS(Cart)= 0.01317132 RMS(Int)= 0.00009602 Iteration 2 RMS(Cart)= 0.00038580 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77303 0.00004 -0.00002 -0.00001 -0.00003 2.77300 R2 2.54159 -0.00002 0.00002 0.00001 0.00004 2.54163 R3 2.05621 0.00000 0.00001 0.00000 0.00001 2.05623 R4 2.53857 -0.00002 0.00002 0.00001 0.00003 2.53860 R5 2.05539 0.00000 0.00000 0.00000 -0.00001 2.05538 R6 2.85659 0.00001 0.00001 0.00001 0.00002 2.85660 R7 2.05607 0.00001 -0.00001 0.00000 -0.00001 2.05607 R8 2.91146 -0.00001 -0.00001 -0.00001 -0.00001 2.91145 R9 2.08288 0.00000 0.00002 0.00001 0.00003 2.08291 R10 2.07220 0.00000 -0.00001 0.00000 -0.00001 2.07219 R11 2.85775 0.00001 0.00004 0.00002 0.00006 2.85782 R12 2.07098 0.00001 0.00001 0.00002 0.00003 2.07101 R13 2.08559 -0.00001 -0.00001 -0.00001 -0.00001 2.08558 R14 2.05650 0.00000 -0.00001 0.00000 -0.00001 2.05649 R15 5.03685 0.00000 -0.00383 -0.00276 -0.00660 5.03026 R16 2.51299 0.00002 0.00001 0.00000 0.00000 2.51300 R17 2.62860 -0.00001 -0.00005 -0.00001 -0.00007 2.62854 R18 2.03785 -0.00001 0.00000 0.00000 0.00000 2.03785 R19 2.63144 0.00002 -0.00003 0.00000 -0.00003 2.63142 R20 2.03914 -0.00001 0.00002 0.00002 0.00004 2.03918 R21 2.08624 0.00004 0.00000 0.00001 0.00002 2.08626 R22 2.06607 0.00002 0.00000 0.00000 0.00000 2.06607 R23 2.69565 -0.00010 0.00009 0.00002 0.00011 2.69576 R24 2.69925 -0.00004 -0.00001 -0.00001 -0.00002 2.69923 A1 2.10806 -0.00001 0.00001 0.00000 0.00001 2.10807 A2 2.06878 0.00000 0.00001 0.00001 0.00002 2.06880 A3 2.10593 0.00001 -0.00002 -0.00001 -0.00002 2.10591 A4 2.10583 -0.00001 -0.00002 -0.00002 -0.00005 2.10578 A5 2.06840 0.00000 0.00003 0.00001 0.00005 2.06844 A6 2.10881 0.00001 -0.00001 0.00001 0.00000 2.10881 A7 2.10577 0.00002 -0.00001 0.00000 -0.00001 2.10576 A8 2.10530 0.00001 -0.00003 -0.00002 -0.00005 2.10525 A9 2.07000 -0.00002 0.00003 0.00001 0.00005 2.07005 A10 1.95733 -0.00001 -0.00017 -0.00010 -0.00027 1.95706 A11 1.89670 0.00001 -0.00018 -0.00009 -0.00027 1.89643 A12 1.93223 0.00000 0.00007 0.00001 0.00008 1.93230 A13 1.90678 0.00001 0.00016 0.00014 0.00030 1.90708 A14 1.91664 0.00000 -0.00001 -0.00001 -0.00002 1.91663 A15 1.85085 0.00000 0.00013 0.00007 0.00020 1.85105 A16 1.95659 0.00000 -0.00007 -0.00004 -0.00011 1.95648 A17 1.91396 0.00000 0.00015 0.00010 0.00025 1.91422 A18 1.91742 0.00000 -0.00010 -0.00006 -0.00015 1.91727 A19 1.93194 0.00000 0.00012 0.00009 0.00021 1.93214 A20 1.88862 0.00000 -0.00004 -0.00002 -0.00006 1.88856 A21 1.85224 0.00000 -0.00007 -0.00008 -0.00015 1.85209 A22 2.10429 0.00001 -0.00014 -0.00007 -0.00021 2.10408 A23 2.10669 0.00001 0.00001 0.00001 0.00002 2.10671 A24 2.06940 -0.00002 0.00012 0.00006 0.00018 2.06958 A25 2.58462 0.00001 0.00926 0.00633 0.01559 2.60020 A26 1.93049 -0.00001 0.00001 0.00000 0.00001 1.93050 A27 2.31243 0.00002 -0.00003 -0.00003 -0.00006 2.31237 A28 2.03935 -0.00001 0.00003 0.00003 0.00006 2.03941 A29 1.92289 -0.00003 0.00001 -0.00002 0.00000 1.92289 A30 2.32630 0.00000 -0.00005 -0.00003 -0.00009 2.32621 A31 2.03317 0.00003 0.00003 0.00005 0.00008 2.03325 A32 1.93660 -0.00002 0.00002 -0.00001 0.00001 1.93661 A33 1.91131 0.00000 -0.00003 -0.00002 -0.00004 1.91127 A34 1.90980 0.00000 0.00008 0.00001 0.00009 1.90989 A35 1.91628 0.00001 -0.00007 0.00002 -0.00006 1.91622 A36 1.91563 0.00000 0.00001 0.00003 0.00004 1.91567 A37 1.87312 0.00001 -0.00002 -0.00004 -0.00005 1.87307 A38 1.81487 0.00002 -0.00005 -0.00001 -0.00006 1.81481 A39 1.81878 -0.00001 0.00129 0.00074 0.00198 1.82076 A40 2.40347 0.00000 0.00332 0.00254 0.00584 2.40931 A41 1.81703 0.00001 -0.00005 0.00000 -0.00006 1.81697 D1 0.23111 0.00000 0.00002 0.00005 0.00008 0.23119 D2 -2.92872 0.00000 0.00001 -0.00002 0.00000 -2.92873 D3 -2.94112 0.00000 0.00023 0.00010 0.00033 -2.94079 D4 0.18223 0.00000 0.00022 0.00003 0.00024 0.18247 D5 0.03220 0.00000 0.00035 0.00012 0.00048 0.03268 D6 3.09223 0.00000 0.00031 0.00004 0.00035 3.09258 D7 -3.07810 0.00000 0.00014 0.00008 0.00022 -3.07788 D8 -0.01807 0.00000 0.00010 0.00000 0.00010 -0.01797 D9 0.03723 0.00000 -0.00004 0.00000 -0.00004 0.03719 D10 3.10796 0.00000 -0.00013 -0.00010 -0.00023 3.10773 D11 -3.08570 0.00000 -0.00003 0.00007 0.00004 -3.08566 D12 -0.01497 0.00000 -0.00012 -0.00003 -0.00015 -0.01512 D13 -0.51307 0.00000 -0.00027 -0.00020 -0.00047 -0.51354 D14 1.59673 0.00000 -0.00029 -0.00015 -0.00044 1.59629 D15 -2.66042 0.00000 -0.00019 -0.00012 -0.00031 -2.66073 D16 2.69797 0.00000 -0.00018 -0.00010 -0.00028 2.69769 D17 -1.47541 0.00000 -0.00020 -0.00005 -0.00025 -1.47566 D18 0.55062 0.00000 -0.00010 -0.00002 -0.00012 0.55050 D19 0.71479 0.00000 0.00061 0.00035 0.00096 0.71575 D20 2.86807 0.00000 0.00082 0.00051 0.00134 2.86941 D21 -1.38576 0.00000 0.00077 0.00044 0.00121 -1.38455 D22 -1.38919 -0.00001 0.00083 0.00044 0.00127 -1.38792 D23 0.76410 -0.00001 0.00104 0.00060 0.00164 0.76574 D24 2.79345 0.00000 0.00099 0.00053 0.00152 2.79496 D25 2.87090 -0.00001 0.00058 0.00028 0.00086 2.87176 D26 -1.25900 -0.00001 0.00079 0.00044 0.00124 -1.25777 D27 0.77035 0.00000 0.00074 0.00037 0.00111 0.77146 D28 -2.02000 0.00000 0.01404 0.00950 0.02355 -1.99645 D29 0.12065 -0.00001 0.01383 0.00941 0.02324 0.14389 D30 2.18535 0.00000 0.01398 0.00951 0.02349 2.20884 D31 -0.50790 0.00000 -0.00068 -0.00034 -0.00102 -0.50892 D32 2.71354 0.00000 -0.00063 -0.00026 -0.00089 2.71265 D33 -2.65104 -0.00001 -0.00092 -0.00051 -0.00142 -2.65246 D34 0.57040 0.00000 -0.00086 -0.00043 -0.00129 0.56911 D35 1.60931 -0.00001 -0.00087 -0.00045 -0.00132 1.60799 D36 -1.45244 0.00000 -0.00082 -0.00037 -0.00119 -1.45363 D37 1.14511 -0.00001 -0.02206 -0.01544 -0.03752 1.10759 D38 -2.85705 0.00000 -0.01576 -0.01096 -0.02671 -2.88376 D39 -0.00014 0.00000 -0.00019 -0.00001 -0.00020 -0.00034 D40 -3.09509 0.00000 0.00000 -0.00002 -0.00002 -3.09511 D41 3.09285 0.00000 0.00008 0.00005 0.00013 3.09298 D42 -0.00209 -0.00001 0.00026 0.00004 0.00030 -0.00179 D43 -0.20596 0.00000 0.00001 -0.00010 -0.00009 -0.20604 D44 2.97579 0.00000 -0.00021 -0.00014 -0.00035 2.97544 D45 2.79363 0.00000 0.00591 0.00422 0.01011 2.80374 D46 0.20601 -0.00001 0.00029 0.00011 0.00040 0.20641 D47 -0.38590 0.00000 0.00575 0.00423 0.00997 -0.37593 D48 -2.97352 0.00000 0.00014 0.00012 0.00026 -2.97326 D49 -1.74241 0.00000 0.00011 0.00017 0.00028 -1.74213 D50 2.41039 0.00001 0.00014 0.00019 0.00033 2.41072 D51 0.32913 0.00000 0.00018 0.00016 0.00034 0.32946 D52 -0.53882 0.00001 -0.00696 -0.00490 -0.01186 -0.55068 D53 1.74272 0.00001 -0.00028 -0.00020 -0.00047 1.74224 D54 1.59017 -0.00001 -0.00687 -0.00488 -0.01176 1.57842 D55 -2.41147 -0.00001 -0.00019 -0.00018 -0.00037 -2.41184 D56 -2.61133 0.00000 -0.00696 -0.00486 -0.01183 -2.62316 D57 -0.32979 0.00000 -0.00028 -0.00016 -0.00044 -0.33024 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.047336 0.001800 NO RMS Displacement 0.013351 0.001200 NO Predicted change in Energy=-1.977741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411222 1.316402 -0.064284 2 6 0 -2.726231 0.699937 1.229556 3 6 0 -2.451808 -0.595475 1.455922 4 6 0 -1.768959 -1.434506 0.400069 5 6 0 -2.094326 -0.950485 -1.025950 6 6 0 -2.093169 0.558307 -1.128749 7 1 0 -2.468502 2.399482 -0.151668 8 1 0 -3.170301 1.319433 2.005461 9 1 0 -2.656664 -1.044128 2.425737 10 1 0 -0.679635 -1.385788 0.561017 11 1 0 -1.382611 -1.387718 -1.735425 12 1 0 -1.904154 1.013845 -2.098820 13 1 0 -2.044277 -2.490637 0.506011 14 1 0 -3.091121 -1.315889 -1.327455 15 6 0 2.873363 1.284283 -0.349980 16 6 0 1.650412 0.762020 -0.342509 17 6 0 3.092251 -0.897065 -0.000169 18 1 0 3.194651 -1.121911 1.075831 19 1 0 3.447431 -1.732279 -0.609767 20 8 0 3.834923 0.279863 -0.313675 21 8 0 1.722096 -0.628002 -0.301042 22 1 0 3.231548 2.299280 -0.416252 23 1 0 0.662125 1.191673 -0.398376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467407 0.000000 3 C 2.442938 1.343369 0.000000 4 C 2.862799 2.481988 1.511648 0.000000 5 C 2.482741 2.865398 2.532492 1.540672 0.000000 6 C 1.344972 2.445900 2.853131 2.532529 1.512291 7 H 1.088108 2.205143 3.399175 3.936145 3.482335 8 H 2.204554 1.087660 2.117806 3.482129 3.936967 9 H 3.439848 2.115999 1.088025 2.245828 3.498448 10 H 3.269744 2.997624 2.136831 1.102227 2.170093 11 H 3.341110 3.867134 3.457676 2.170666 1.095931 12 H 2.118489 3.442737 3.940308 3.501021 2.246288 13 H 3.866966 3.341906 2.158715 1.096557 2.172896 14 H 2.997803 3.276432 2.945319 2.178652 1.103642 15 C 5.292399 5.847379 5.928931 5.431900 5.488994 16 C 4.108725 4.650833 4.680316 4.131373 4.174066 17 C 5.932264 6.157708 5.740013 4.907178 5.287311 18 H 6.218604 6.196741 5.683670 5.019142 5.693869 19 H 6.626901 6.885701 6.352985 5.321575 5.612083 20 O 6.336476 6.753278 6.589437 5.903557 6.097301 21 O 4.573957 4.888125 4.528737 3.650955 3.898020 22 H 5.738535 6.384490 6.647194 6.293855 6.268783 23 H 3.093967 3.791164 4.040903 3.666674 3.546930 6 7 8 9 10 6 C 0.000000 7 H 2.117896 0.000000 8 H 3.400412 2.512416 0.000000 9 H 3.939505 4.305447 2.454970 0.000000 10 H 2.938179 4.246909 3.950704 2.739079 0.000000 11 H 2.158695 4.246213 4.951640 4.365379 2.401630 12 H 1.088246 2.455581 4.306001 5.027241 3.785819 13 H 3.459897 4.952350 4.246518 2.480474 1.756691 14 H 2.132605 3.946405 4.249650 3.788015 3.063736 15 C 5.079367 5.460634 6.486541 6.611150 4.536848 16 C 3.830676 4.436570 5.391007 5.429204 3.295233 17 C 5.502762 6.466231 6.939379 6.241528 3.844595 18 H 5.970289 6.780727 6.880188 6.005512 3.917238 19 H 6.017839 7.230461 7.742529 6.851847 4.303890 20 O 5.990339 6.652233 7.451998 7.169243 4.890881 21 O 4.080280 5.171952 5.748741 5.175136 2.661898 22 H 5.647234 5.707067 6.914367 7.343455 5.461880 23 H 2.919973 3.364594 4.525732 4.897835 3.060076 11 12 13 14 15 11 H 0.000000 12 H 2.484265 0.000000 13 H 2.584234 4.368773 0.000000 14 H 1.758011 2.726089 2.416094 0.000000 15 C 5.212712 5.094728 6.258269 6.579622 0.000000 16 C 3.969990 3.972781 4.995046 5.269721 1.329821 17 C 4.824547 5.746302 5.401816 6.338075 2.220035 18 H 5.378210 6.374769 5.444673 6.732335 2.815303 19 H 4.971432 6.196607 5.654991 6.590988 3.081670 20 O 5.659052 6.054955 6.550767 7.179434 1.390962 21 O 3.503403 4.367764 4.278588 4.969283 2.232632 22 H 6.051830 5.555071 7.185277 7.340019 1.078382 23 H 3.552732 3.083654 4.658533 4.608461 2.213706 16 17 18 19 20 16 C 0.000000 17 C 2.224558 0.000000 18 H 2.818786 1.104001 0.000000 19 H 3.085811 1.093318 1.810439 0.000000 20 O 2.237274 1.426537 2.075006 2.070396 0.000000 21 O 1.392486 1.428371 2.075607 2.071598 2.299656 22 H 2.206490 3.226321 3.732589 4.041970 2.110125 23 H 1.079090 3.229073 3.733584 4.043775 3.302306 21 22 23 21 O 0.000000 22 H 3.295557 0.000000 23 H 2.108135 2.798044 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 -2.382128 1.417887 0.006320 2 6 0 -2.836558 0.601398 1.137744 3 6 0 -2.624262 -0.724989 1.154100 4 6 0 -1.870545 -1.398730 0.030239 5 6 0 -2.044868 -0.659759 -1.310359 6 6 0 -1.988132 0.842240 -1.143614 7 1 0 -2.397939 2.501155 0.107602 8 1 0 -3.332903 1.096695 1.969205 9 1 0 -2.933369 -1.325247 2.007295 10 1 0 -0.800323 -1.429469 0.292125 11 1 0 -1.282935 -0.999761 -2.020938 12 1 0 -1.694553 1.450051 -1.997228 13 1 0 -2.186623 -2.443230 -0.077228 14 1 0 -3.019368 -0.920437 -1.758046 15 6 0 2.902381 1.189927 0.183776 16 6 0 1.668883 0.731806 -0.008659 17 6 0 3.020818 -1.026811 0.159251 18 1 0 3.014223 -1.439656 1.183133 19 1 0 3.406441 -1.759058 -0.555210 20 8 0 3.825226 0.150816 0.125627 21 8 0 1.694033 -0.646095 -0.208090 22 1 0 3.295919 2.183217 0.330102 23 1 0 0.703816 1.210163 -0.073898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1186180 0.4686759 0.4450415 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 571.0843394470 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002017 -0.001180 0.000154 Ang= -0.27 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=164757679. 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) = -500.532635092 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 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 0.000027417 0.000011391 -0.000075092 2 6 -0.000024494 -0.000054862 0.000052233 3 6 -0.000022453 0.000062536 -0.000011233 4 6 0.000026516 0.000010883 -0.000019115 5 6 -0.000010208 -0.000005770 0.000011778 6 6 -0.000004266 0.000028773 0.000054756 7 1 0.000001824 -0.000001677 0.000006664 8 1 0.000003325 0.000004018 -0.000006091 9 1 0.000005724 -0.000020932 0.000001243 10 1 0.000000309 -0.000021437 -0.000005045 11 1 0.000001237 0.000004881 -0.000009746 12 1 -0.000002954 -0.000015674 -0.000009444 13 1 -0.000000981 0.000005453 0.000010171 14 1 0.000000237 -0.000006719 0.000000983 15 6 -0.000005400 0.000035124 0.000039805 16 6 -0.000086727 0.000005683 -0.000042672 17 6 0.000025154 0.000167848 -0.000109244 18 1 -0.000003843 -0.000023678 0.000036863 19 1 -0.000006188 -0.000027527 0.000011902 20 8 -0.000065116 -0.000116236 0.000029883 21 8 0.000106969 -0.000037876 0.000033328 22 1 0.000017309 -0.000010843 -0.000014528 23 1 0.000016610 0.000006642 0.000012602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167848 RMS 0.000040646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000122914 RMS 0.000017859 Search for a local minimum. Step number 51 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -3.11D-07 DEPred=-1.98D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.88D-02 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 ITU= 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00076 0.00179 0.00205 0.00265 Eigenvalues --- 0.00557 0.00760 0.01350 0.01647 0.01949 Eigenvalues --- 0.02036 0.02162 0.02320 0.02430 0.02694 Eigenvalues --- 0.03341 0.03802 0.04582 0.04823 0.05649 Eigenvalues --- 0.06647 0.07083 0.07674 0.08034 0.09527 Eigenvalues --- 0.10172 0.11626 0.12027 0.12597 0.13867 Eigenvalues --- 0.15706 0.15969 0.15979 0.16031 0.16518 Eigenvalues --- 0.18480 0.20443 0.21901 0.23546 0.25910 Eigenvalues --- 0.28296 0.29721 0.31300 0.32146 0.32533 Eigenvalues --- 0.32918 0.32958 0.33381 0.33890 0.34272 Eigenvalues --- 0.35007 0.35105 0.35108 0.35152 0.35165 Eigenvalues --- 0.36942 0.37672 0.42230 0.43480 0.53226 Eigenvalues --- 0.54025 0.56833 1.13465 Eigenvalue 1 is 1.30D-06 Eigenvector: D37 D38 D28 D30 D29 1 0.54201 0.38885 -0.34806 -0.34715 -0.34393 A25 D52 D56 D54 D45 1 -0.22096 0.16895 0.16812 0.16648 -0.14243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.35531715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15649 0.17858 -0.82303 -0.63411 1.12207 Iteration 1 RMS(Cart)= 0.00857758 RMS(Int)= 0.00004297 Iteration 2 RMS(Cart)= 0.00015790 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77300 0.00005 0.00006 -0.00001 0.00005 2.77304 R2 2.54163 -0.00003 -0.00002 0.00002 0.00000 2.54162 R3 2.05623 0.00000 0.00000 0.00000 0.00001 2.05623 R4 2.53860 -0.00003 -0.00002 0.00001 -0.00001 2.53859 R5 2.05538 0.00000 -0.00001 0.00000 -0.00001 2.05536 R6 2.85660 0.00001 0.00003 0.00001 0.00005 2.85665 R7 2.05607 0.00001 0.00001 0.00000 0.00001 2.05608 R8 2.91145 -0.00001 -0.00002 -0.00002 -0.00004 2.91141 R9 2.08291 0.00000 0.00000 0.00002 0.00002 2.08293 R10 2.07219 0.00000 -0.00001 0.00000 -0.00002 2.07217 R11 2.85782 0.00000 0.00005 0.00002 0.00008 2.85789 R12 2.07101 0.00001 0.00001 0.00002 0.00003 2.07104 R13 2.08558 0.00000 -0.00002 0.00000 -0.00002 2.08556 R14 2.05649 0.00000 0.00000 -0.00001 0.00000 2.05649 R15 5.03026 0.00000 -0.00063 -0.00370 -0.00433 5.02593 R16 2.51300 0.00002 0.00003 0.00000 0.00003 2.51303 R17 2.62854 0.00002 -0.00005 -0.00001 -0.00005 2.62848 R18 2.03785 0.00000 -0.00001 0.00000 -0.00001 2.03784 R19 2.63142 0.00002 0.00002 0.00000 0.00002 2.63144 R20 2.03918 -0.00001 0.00000 0.00002 0.00002 2.03920 R21 2.08626 0.00004 0.00010 0.00002 0.00012 2.08638 R22 2.06607 0.00001 0.00005 -0.00001 0.00004 2.06611 R23 2.69576 -0.00012 -0.00017 0.00002 -0.00015 2.69562 R24 2.69923 -0.00006 -0.00007 -0.00002 -0.00008 2.69915 A1 2.10807 -0.00001 -0.00001 -0.00001 -0.00002 2.10806 A2 2.06880 0.00000 -0.00002 0.00001 -0.00001 2.06879 A3 2.10591 0.00001 0.00003 0.00000 0.00003 2.10593 A4 2.10578 -0.00001 -0.00005 -0.00002 -0.00007 2.10571 A5 2.06844 0.00000 0.00002 0.00001 0.00003 2.06847 A6 2.10881 0.00001 0.00003 0.00001 0.00005 2.10886 A7 2.10576 0.00001 0.00006 -0.00002 0.00004 2.10580 A8 2.10525 0.00002 0.00003 -0.00001 0.00002 2.10527 A9 2.07005 -0.00003 -0.00010 0.00003 -0.00007 2.06997 A10 1.95706 -0.00001 -0.00005 -0.00016 -0.00022 1.95684 A11 1.89643 0.00001 -0.00004 -0.00012 -0.00015 1.89628 A12 1.93230 0.00000 -0.00003 0.00002 -0.00001 1.93229 A13 1.90708 0.00001 0.00005 0.00020 0.00025 1.90733 A14 1.91663 0.00001 0.00002 0.00000 0.00001 1.91664 A15 1.85105 -0.00001 0.00006 0.00008 0.00014 1.85118 A16 1.95648 0.00000 -0.00003 -0.00007 -0.00010 1.95637 A17 1.91422 0.00001 0.00006 0.00015 0.00021 1.91443 A18 1.91727 0.00000 -0.00003 -0.00009 -0.00012 1.91715 A19 1.93214 -0.00001 -0.00002 0.00012 0.00010 1.93225 A20 1.88856 0.00000 0.00000 -0.00002 -0.00001 1.88855 A21 1.85209 0.00000 0.00003 -0.00010 -0.00008 1.85201 A22 2.10408 0.00001 0.00001 -0.00011 -0.00010 2.10398 A23 2.10671 0.00001 0.00004 0.00002 0.00006 2.10677 A24 2.06958 -0.00002 -0.00005 0.00009 0.00004 2.06962 A25 2.60020 -0.00001 0.00139 0.00881 0.01020 2.61041 A26 1.93050 -0.00002 -0.00003 -0.00001 -0.00004 1.93046 A27 2.31237 0.00003 0.00007 -0.00002 0.00005 2.31243 A28 2.03941 -0.00001 -0.00004 0.00003 -0.00002 2.03940 A29 1.92289 -0.00005 -0.00004 -0.00002 -0.00006 1.92283 A30 2.32621 0.00001 -0.00007 -0.00004 -0.00011 2.32609 A31 2.03325 0.00004 0.00011 0.00006 0.00017 2.03342 A32 1.93661 -0.00001 -0.00017 0.00001 -0.00016 1.93645 A33 1.91127 0.00000 0.00006 -0.00002 0.00004 1.91131 A34 1.90989 -0.00001 0.00003 0.00001 0.00004 1.90993 A35 1.91622 0.00001 0.00007 -0.00001 0.00006 1.91628 A36 1.91567 -0.00001 -0.00001 0.00004 0.00003 1.91570 A37 1.87307 0.00002 0.00003 -0.00004 -0.00001 1.87306 A38 1.81481 0.00002 0.00003 -0.00004 -0.00001 1.81479 A39 1.82076 -0.00003 0.00000 0.00070 0.00069 1.82145 A40 2.40931 0.00001 0.00072 0.00428 0.00500 2.41431 A41 1.81697 0.00003 -0.00002 -0.00003 -0.00006 1.81691 D1 0.23119 0.00001 -0.00001 0.00011 0.00010 0.23129 D2 -2.92873 0.00000 0.00001 0.00004 0.00005 -2.92867 D3 -2.94079 0.00000 0.00013 0.00020 0.00033 -2.94046 D4 0.18247 0.00000 0.00015 0.00013 0.00028 0.18276 D5 0.03268 -0.00001 0.00011 0.00019 0.00030 0.03298 D6 3.09258 -0.00001 0.00018 0.00009 0.00027 3.09285 D7 -3.07788 0.00000 -0.00003 0.00010 0.00007 -3.07781 D8 -0.01797 -0.00001 0.00003 0.00000 0.00004 -0.01794 D9 0.03719 0.00000 -0.00003 -0.00002 -0.00004 0.03714 D10 3.10773 0.00000 -0.00007 -0.00009 -0.00016 3.10757 D11 -3.08566 0.00000 -0.00005 0.00006 0.00000 -3.08565 D12 -0.01512 0.00000 -0.00009 -0.00002 -0.00011 -0.01522 D13 -0.51354 -0.00001 -0.00003 -0.00033 -0.00036 -0.51390 D14 1.59629 0.00000 -0.00003 -0.00026 -0.00029 1.59600 D15 -2.66073 0.00000 0.00000 -0.00022 -0.00022 -2.66095 D16 2.69769 0.00000 0.00000 -0.00026 -0.00025 2.69744 D17 -1.47566 0.00000 0.00000 -0.00019 -0.00018 -1.47584 D18 0.55050 0.00000 0.00004 -0.00015 -0.00011 0.55039 D19 0.71575 0.00001 0.00010 0.00060 0.00070 0.71645 D20 2.86941 0.00000 0.00010 0.00082 0.00091 2.87032 D21 -1.38455 0.00000 0.00014 0.00073 0.00087 -1.38368 D22 -1.38792 0.00000 0.00015 0.00071 0.00086 -1.38706 D23 0.76574 -0.00001 0.00015 0.00093 0.00108 0.76681 D24 2.79496 -0.00001 0.00019 0.00084 0.00103 2.79600 D25 2.87176 0.00000 0.00005 0.00050 0.00055 2.87231 D26 -1.25777 -0.00001 0.00004 0.00072 0.00076 -1.25700 D27 0.77146 -0.00001 0.00009 0.00063 0.00072 0.77218 D28 -1.99645 0.00000 0.00131 0.01280 0.01411 -1.98234 D29 0.14389 0.00000 0.00125 0.01266 0.01391 0.15779 D30 2.20884 0.00000 0.00133 0.01280 0.01413 2.22296 D31 -0.50892 -0.00001 -0.00017 -0.00056 -0.00073 -0.50965 D32 2.71265 0.00000 -0.00024 -0.00046 -0.00070 2.71195 D33 -2.65246 -0.00001 -0.00021 -0.00080 -0.00101 -2.65347 D34 0.56911 0.00000 -0.00028 -0.00070 -0.00098 0.56813 D35 1.60799 0.00000 -0.00023 -0.00073 -0.00096 1.60702 D36 -1.45363 0.00000 -0.00030 -0.00063 -0.00093 -1.45456 D37 1.10759 -0.00001 -0.00305 -0.02148 -0.02454 1.08305 D38 -2.88376 0.00000 -0.00211 -0.01471 -0.01682 -2.90058 D39 -0.00034 0.00001 -0.00002 -0.00003 -0.00006 -0.00039 D40 -3.09511 0.00000 -0.00005 0.00003 -0.00002 -3.09513 D41 3.09298 0.00000 -0.00009 0.00003 -0.00006 3.09293 D42 -0.00179 -0.00001 -0.00011 0.00010 -0.00002 -0.00181 D43 -0.20604 0.00000 -0.00003 -0.00019 -0.00022 -0.20627 D44 2.97544 0.00000 0.00002 -0.00025 -0.00023 2.97521 D45 2.80374 -0.00001 0.00104 0.00674 0.00777 2.81151 D46 0.20641 -0.00001 0.00005 0.00025 0.00030 0.20672 D47 -0.37593 0.00000 0.00106 0.00668 0.00774 -0.36820 D48 -2.97326 0.00000 0.00007 0.00019 0.00027 -2.97299 D49 -1.74213 0.00000 -0.00001 0.00036 0.00036 -1.74177 D50 2.41072 0.00001 0.00012 0.00036 0.00049 2.41120 D51 0.32946 0.00000 0.00008 0.00034 0.00042 0.32989 D52 -0.55068 0.00001 -0.00093 -0.00737 -0.00830 -0.55898 D53 1.74224 0.00001 0.00002 -0.00040 -0.00038 1.74186 D54 1.57842 -0.00001 -0.00112 -0.00732 -0.00845 1.56997 D55 -2.41184 -0.00002 -0.00018 -0.00035 -0.00053 -2.41237 D56 -2.62316 0.00000 -0.00103 -0.00733 -0.00837 -2.63153 D57 -0.33024 0.00000 -0.00008 -0.00037 -0.00045 -0.33069 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.033302 0.001800 NO RMS Displacement 0.008654 0.001200 NO Predicted change in Energy=-1.854564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409166 1.316739 -0.062967 2 6 0 -2.718273 0.698939 1.231688 3 6 0 -2.445449 -0.597440 1.454395 4 6 0 -1.770476 -1.436328 0.393341 5 6 0 -2.103444 -0.949397 -1.029907 6 6 0 -2.098927 0.559585 -1.130400 7 1 0 -2.464206 2.400105 -0.148253 8 1 0 -3.156535 1.318191 2.011073 9 1 0 -2.645676 -1.047214 2.424664 10 1 0 -0.680146 -1.389954 0.548128 11 1 0 -1.397548 -1.387532 -1.744644 12 1 0 -1.914096 1.016170 -2.100784 13 1 0 -2.047380 -2.492031 0.499324 14 1 0 -3.103132 -1.311664 -1.325522 15 6 0 2.872569 1.284167 -0.353361 16 6 0 1.650700 0.759348 -0.344854 17 6 0 3.095392 -0.894298 0.011014 18 1 0 3.196077 -1.111758 1.088756 19 1 0 3.453646 -1.732895 -0.592145 20 8 0 3.836130 0.282038 -0.308868 21 8 0 1.725334 -0.630237 -0.294484 22 1 0 3.228777 2.299460 -0.425416 23 1 0 0.661652 1.186646 -0.405296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467431 0.000000 3 C 2.442905 1.343366 0.000000 4 C 2.862782 2.482038 1.511674 0.000000 5 C 2.482703 2.865282 2.532311 1.540651 0.000000 6 C 1.344970 2.445909 2.853060 2.532456 1.512332 7 H 1.088111 2.205165 3.399134 3.936090 3.482331 8 H 2.204587 1.087652 2.117824 3.482182 3.936816 9 H 3.439842 2.116013 1.088030 2.245809 3.498235 10 H 3.269423 2.997447 2.136748 1.102238 2.170268 11 H 3.341330 3.867328 3.457773 2.170814 1.095947 12 H 2.118522 3.442776 3.940225 3.500862 2.246349 13 H 3.867013 3.341967 2.158725 1.096548 2.172881 14 H 2.997355 3.275663 2.944589 2.178532 1.103631 15 C 5.289812 5.840581 5.923660 5.432912 5.496111 16 C 4.107634 4.645112 4.675106 4.131631 4.181233 17 C 5.932480 6.150378 5.733445 4.910871 5.302307 18 H 6.216334 6.186969 5.676710 5.025495 5.709643 19 H 6.629695 6.879881 6.346409 5.324527 5.629099 20 O 6.335203 6.745911 6.583374 5.905922 6.108591 21 O 4.575850 4.882781 4.522730 3.652886 3.911810 22 H 5.734414 6.377700 6.642482 6.294363 6.273203 23 H 3.092577 3.787012 4.036767 3.665114 3.549447 6 7 8 9 10 6 C 0.000000 7 H 2.117913 0.000000 8 H 3.400422 2.512478 0.000000 9 H 3.939444 4.305443 2.455031 0.000000 10 H 2.937873 4.246452 3.950539 2.739009 0.000000 11 H 2.158818 4.246459 4.951806 4.365406 2.402389 12 H 1.088245 2.455662 4.306070 5.027171 3.785340 13 H 3.459916 4.952382 4.246575 2.480401 1.756783 14 H 2.132622 3.946064 4.248748 3.787228 3.063912 15 C 5.083757 5.456057 6.476249 6.603317 4.537113 16 C 3.836234 4.434320 5.382584 5.421508 3.293898 17 C 5.513398 6.464332 6.926900 6.229684 3.845628 18 H 5.979558 6.775115 6.863746 5.992904 3.923618 19 H 6.031273 7.231853 7.731776 6.839081 4.301868 20 O 5.998071 6.648778 7.439967 7.159115 4.891498 21 O 4.091382 5.172679 5.739740 5.164626 2.659605 22 H 5.648770 5.700614 6.904461 7.337055 5.462531 23 H 2.922290 3.362966 4.520475 4.892568 3.057500 11 12 13 14 15 11 H 0.000000 12 H 2.484239 0.000000 13 H 2.584103 4.368730 0.000000 14 H 1.757963 2.726472 2.416183 0.000000 15 C 5.225663 5.102693 6.260403 6.587294 0.000000 16 C 3.982502 3.982088 4.995989 5.277284 1.329839 17 C 4.848931 5.762340 5.407338 6.354702 2.219940 18 H 5.404221 6.388671 5.454029 6.748981 2.815105 19 H 4.998161 6.216591 5.659406 6.611098 3.081774 20 O 5.678055 6.067538 6.554718 7.192137 1.390933 21 O 3.525458 4.383929 4.281329 4.984122 2.232613 22 H 6.061119 5.559032 7.186888 7.344623 1.078376 23 H 3.558167 3.088401 4.657237 4.611070 2.213676 16 17 18 19 20 16 C 0.000000 17 C 2.224483 0.000000 18 H 2.818593 1.104063 0.000000 19 H 3.085942 1.093339 1.810409 0.000000 20 O 2.237236 1.426458 2.075015 2.070385 0.000000 21 O 1.392500 1.428327 2.075645 2.071598 2.299546 22 H 2.206527 3.226198 3.732318 4.042061 2.110084 23 H 1.079099 3.229046 3.733385 4.043991 3.302261 21 22 23 21 O 0.000000 22 H 3.295544 0.000000 23 H 2.108261 2.798016 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 -2.380532 1.418307 0.016867 2 6 0 -2.827188 0.595887 1.147123 3 6 0 -2.616253 -0.730796 1.154223 4 6 0 -1.872013 -1.398946 0.020716 5 6 0 -2.056475 -0.652220 -1.314192 6 6 0 -1.996173 0.848759 -1.139346 7 1 0 -2.394026 2.500994 0.124534 8 1 0 -3.316512 1.086972 1.985207 9 1 0 -2.919308 -1.335621 2.006369 10 1 0 -0.799813 -1.432003 0.274140 11 1 0 -1.301210 -0.989294 -2.033257 12 1 0 -1.708220 1.461024 -1.991691 13 1 0 -2.189942 -2.442525 -0.090099 14 1 0 -3.035147 -0.908972 -1.754967 15 6 0 2.901861 1.189812 0.178810 16 6 0 1.668876 0.729760 -0.012423 17 6 0 3.022727 -1.026762 0.160893 18 1 0 3.016342 -1.436406 1.186127 19 1 0 3.409332 -1.760968 -0.551054 20 8 0 3.825815 0.151563 0.123678 21 8 0 1.695670 -0.648675 -0.208005 22 1 0 3.294326 2.183927 0.322349 23 1 0 0.703323 1.206961 -0.079066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152821 0.4685126 0.4449896 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 571.0057327647 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001888 -0.000713 0.000037 Ang= -0.23 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=164757679. 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) = -500.532635392 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0094 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 0.000034401 0.000012758 -0.000055129 2 6 -0.000027274 -0.000052807 0.000024983 3 6 -0.000016261 0.000040849 0.000002538 4 6 0.000022261 0.000032826 -0.000014101 5 6 -0.000006425 0.000011468 0.000014150 6 6 0.000004596 0.000011134 0.000043077 7 1 0.000001318 -0.000003488 0.000004459 8 1 0.000004059 0.000005469 -0.000002835 9 1 0.000003490 -0.000014902 -0.000000015 10 1 -0.000001569 -0.000029877 -0.000004727 11 1 -0.000002707 0.000005004 -0.000006961 12 1 -0.000009169 -0.000012277 -0.000008429 13 1 0.000002550 0.000001652 0.000010264 14 1 -0.000005833 -0.000009510 -0.000004877 15 6 -0.000029979 0.000036976 0.000041848 16 6 -0.000073831 0.000009416 -0.000048998 17 6 0.000032001 0.000102259 -0.000077294 18 1 -0.000012403 -0.000006711 0.000013772 19 1 -0.000013122 -0.000010907 0.000008421 20 8 -0.000026466 -0.000105998 0.000026761 21 8 0.000094478 -0.000016311 0.000032224 22 1 0.000014283 -0.000005642 -0.000015180 23 1 0.000011600 -0.000001384 0.000016050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105998 RMS 0.000031947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093152 RMS 0.000014974 Search for a local minimum. Step number 52 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -3.00D-07 DEPred=-1.85D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 4.44D-02 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 ITU= 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00019 0.00188 0.00192 0.00269 Eigenvalues --- 0.00565 0.00770 0.01323 0.01658 0.01793 Eigenvalues --- 0.01987 0.02136 0.02359 0.02421 0.02715 Eigenvalues --- 0.03407 0.03817 0.04577 0.05215 0.05923 Eigenvalues --- 0.06499 0.07344 0.07417 0.08043 0.09531 Eigenvalues --- 0.10099 0.11724 0.12536 0.12597 0.13907 Eigenvalues --- 0.15033 0.15945 0.15960 0.15999 0.16347 Eigenvalues --- 0.18552 0.20556 0.21942 0.23609 0.25851 Eigenvalues --- 0.27816 0.29914 0.31238 0.32090 0.32369 Eigenvalues --- 0.32566 0.32959 0.33384 0.33931 0.34346 Eigenvalues --- 0.35044 0.35101 0.35108 0.35156 0.35216 Eigenvalues --- 0.37000 0.37644 0.40990 0.43370 0.53309 Eigenvalues --- 0.54181 0.56988 0.91298 Eigenvalue 1 is 6.56D-07 Eigenvector: D37 D38 D28 D30 D29 1 0.54266 0.40029 -0.35235 -0.35183 -0.34841 A25 D52 D56 D54 D45 1 -0.22229 0.15892 0.15865 0.15861 -0.12443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-3.79593684D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38198 -1.92529 2.52207 -2.24692 1.26816 Iteration 1 RMS(Cart)= 0.00690024 RMS(Int)= 0.00004936 Iteration 2 RMS(Cart)= 0.00010135 RMS(Int)= 0.00001571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77304 0.00003 0.00011 0.00000 0.00011 2.77315 R2 2.54162 -0.00003 -0.00007 0.00001 -0.00006 2.54156 R3 2.05623 0.00000 -0.00001 0.00001 -0.00001 2.05622 R4 2.53859 -0.00002 -0.00006 0.00001 -0.00005 2.53855 R5 2.05536 0.00000 0.00000 0.00000 -0.00001 2.05536 R6 2.85665 0.00001 0.00002 0.00002 0.00004 2.85669 R7 2.05608 0.00001 0.00002 0.00000 0.00002 2.05610 R8 2.91141 -0.00001 -0.00001 -0.00001 -0.00002 2.91139 R9 2.08293 -0.00001 -0.00003 0.00000 -0.00003 2.08290 R10 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R11 2.85789 -0.00001 -0.00002 0.00004 0.00002 2.85791 R12 2.07104 0.00000 -0.00003 0.00002 -0.00001 2.07103 R13 2.08556 0.00001 -0.00001 -0.00001 -0.00002 2.08554 R14 2.05649 0.00000 0.00002 -0.00001 0.00001 2.05650 R15 5.02593 0.00000 0.00761 -0.00402 0.00359 5.02951 R16 2.51303 0.00001 0.00003 -0.00001 0.00003 2.51306 R17 2.62848 0.00004 0.00004 0.00000 0.00006 2.62854 R18 2.03784 0.00000 -0.00001 0.00000 -0.00001 2.03783 R19 2.63144 0.00001 0.00005 -0.00002 0.00002 2.63146 R20 2.03920 -0.00001 -0.00006 0.00002 -0.00004 2.03916 R21 2.08638 0.00001 0.00009 0.00001 0.00010 2.08648 R22 2.06611 0.00000 0.00005 0.00000 0.00005 2.06616 R23 2.69562 -0.00009 -0.00034 0.00002 -0.00032 2.69529 R24 2.69915 -0.00005 -0.00006 -0.00002 -0.00010 2.69905 A1 2.10806 -0.00001 -0.00003 0.00000 -0.00003 2.10803 A2 2.06879 0.00000 -0.00005 0.00001 -0.00004 2.06876 A3 2.10593 0.00001 0.00007 0.00000 0.00007 2.10600 A4 2.10571 0.00000 0.00000 -0.00003 -0.00003 2.10568 A5 2.06847 -0.00001 -0.00005 0.00003 -0.00002 2.06845 A6 2.10886 0.00001 0.00005 0.00000 0.00005 2.10890 A7 2.10580 0.00000 0.00008 0.00001 0.00008 2.10589 A8 2.10527 0.00002 0.00011 -0.00003 0.00008 2.10536 A9 2.06997 -0.00001 -0.00017 0.00001 -0.00016 2.06981 A10 1.95684 0.00000 0.00026 -0.00017 0.00010 1.95694 A11 1.89628 0.00001 0.00029 -0.00011 0.00018 1.89646 A12 1.93229 0.00000 -0.00012 0.00000 -0.00012 1.93217 A13 1.90733 0.00000 -0.00030 0.00023 -0.00007 1.90726 A14 1.91664 0.00000 0.00004 -0.00004 0.00000 1.91664 A15 1.85118 0.00000 -0.00020 0.00010 -0.00009 1.85109 A16 1.95637 0.00000 0.00010 -0.00005 0.00005 1.95642 A17 1.91443 0.00001 -0.00024 0.00018 -0.00007 1.91436 A18 1.91715 0.00000 0.00015 -0.00012 0.00003 1.91718 A19 1.93225 -0.00001 -0.00028 0.00013 -0.00015 1.93209 A20 1.88855 0.00001 0.00007 -0.00004 0.00004 1.88858 A21 1.85201 0.00000 0.00022 -0.00010 0.00012 1.85212 A22 2.10398 0.00001 0.00026 -0.00012 0.00014 2.10412 A23 2.10677 0.00001 0.00003 0.00002 0.00005 2.10682 A24 2.06962 -0.00002 -0.00027 0.00009 -0.00018 2.06944 A25 2.61041 -0.00002 -0.01762 0.00933 -0.00829 2.60211 A26 1.93046 -0.00001 -0.00005 -0.00001 -0.00005 1.93041 A27 2.31243 0.00002 0.00017 -0.00002 0.00014 2.31257 A28 2.03940 -0.00001 -0.00014 0.00004 -0.00011 2.03929 A29 1.92283 -0.00004 -0.00005 -0.00002 -0.00010 1.92274 A30 2.32609 0.00002 0.00003 -0.00005 -0.00001 2.32609 A31 2.03342 0.00002 0.00003 0.00007 0.00011 2.03353 A32 1.93645 0.00000 -0.00020 -0.00002 -0.00023 1.93622 A33 1.91131 0.00000 0.00012 -0.00001 0.00011 1.91142 A34 1.90993 -0.00002 -0.00007 -0.00001 -0.00008 1.90986 A35 1.91628 0.00001 0.00014 0.00003 0.00019 1.91647 A36 1.91570 -0.00001 -0.00006 0.00005 0.00000 1.91570 A37 1.87306 0.00001 0.00009 -0.00004 0.00002 1.87308 A38 1.81479 0.00001 0.00013 -0.00003 0.00010 1.81489 A39 1.82145 -0.00004 -0.00256 0.00133 -0.00111 1.82034 A40 2.41431 0.00001 -0.00597 0.00285 -0.00308 2.41123 A41 1.81691 0.00003 0.00008 -0.00002 0.00011 1.81701 D1 0.23129 0.00001 -0.00011 0.00011 -0.00001 0.23128 D2 -2.92867 0.00000 0.00005 -0.00009 -0.00004 -2.92871 D3 -2.94046 0.00000 -0.00023 0.00022 -0.00001 -2.94048 D4 0.18276 0.00000 -0.00007 0.00002 -0.00005 0.18271 D5 0.03298 -0.00001 -0.00045 0.00028 -0.00017 0.03281 D6 3.09285 -0.00001 -0.00020 0.00015 -0.00005 3.09280 D7 -3.07781 0.00000 -0.00033 0.00017 -0.00017 -3.07797 D8 -0.01794 0.00000 -0.00008 0.00004 -0.00005 -0.01798 D9 0.03714 0.00000 0.00003 -0.00012 -0.00009 0.03706 D10 3.10757 -0.00001 0.00026 -0.00029 -0.00003 3.10754 D11 -3.08565 0.00000 -0.00014 0.00008 -0.00005 -3.08571 D12 -0.01522 0.00000 0.00009 -0.00009 0.00000 -0.01522 D13 -0.51390 -0.00001 0.00053 -0.00021 0.00032 -0.51358 D14 1.59600 0.00000 0.00051 -0.00009 0.00041 1.59642 D15 -2.66095 0.00000 0.00037 -0.00003 0.00034 -2.66061 D16 2.69744 0.00000 0.00029 -0.00003 0.00026 2.69770 D17 -1.47584 0.00000 0.00027 0.00008 0.00035 -1.47549 D18 0.55039 0.00000 0.00013 0.00014 0.00028 0.55066 D19 0.71645 0.00001 -0.00105 0.00055 -0.00049 0.71596 D20 2.87032 0.00000 -0.00152 0.00081 -0.00071 2.86962 D21 -1.38368 0.00000 -0.00131 0.00072 -0.00059 -1.38427 D22 -1.38706 0.00000 -0.00137 0.00064 -0.00073 -1.38779 D23 0.76681 0.00000 -0.00184 0.00089 -0.00095 0.76587 D24 2.79600 0.00000 -0.00163 0.00080 -0.00083 2.79517 D25 2.87231 0.00000 -0.00099 0.00041 -0.00058 2.87173 D26 -1.25700 0.00000 -0.00146 0.00066 -0.00080 -1.25780 D27 0.77218 0.00000 -0.00125 0.00057 -0.00068 0.77150 D28 -1.98234 0.00000 -0.02769 0.01477 -0.01292 -1.99526 D29 0.15779 0.00000 -0.02737 0.01464 -0.01273 0.14506 D30 2.22296 0.00001 -0.02759 0.01477 -0.01282 2.21015 D31 -0.50965 0.00000 0.00104 -0.00062 0.00042 -0.50923 D32 2.71195 0.00000 0.00078 -0.00049 0.00029 2.71224 D33 -2.65347 -0.00001 0.00149 -0.00090 0.00058 -2.65289 D34 0.56813 0.00000 0.00123 -0.00077 0.00046 0.56858 D35 1.60702 0.00000 0.00134 -0.00083 0.00051 1.60753 D36 -1.45456 0.00000 0.00108 -0.00070 0.00038 -1.45418 D37 1.08305 -0.00001 0.04266 -0.02290 0.01981 1.10286 D38 -2.90058 0.00000 0.03083 -0.01679 0.01400 -2.88658 D39 -0.00039 0.00001 0.00021 -0.00003 0.00019 -0.00020 D40 -3.09513 0.00000 -0.00003 -0.00001 -0.00002 -3.09515 D41 3.09293 0.00000 -0.00026 0.00008 -0.00019 3.09274 D42 -0.00181 -0.00002 -0.00050 0.00010 -0.00040 -0.00221 D43 -0.20627 0.00000 0.00013 -0.00016 -0.00003 -0.20630 D44 2.97521 0.00001 0.00052 -0.00024 0.00027 2.97549 D45 2.81151 -0.00001 -0.01084 0.00535 -0.00545 2.80606 D46 0.20672 -0.00001 -0.00048 0.00021 -0.00028 0.20643 D47 -0.36820 0.00000 -0.01065 0.00533 -0.00528 -0.37348 D48 -2.97299 0.00000 -0.00029 0.00019 -0.00011 -2.97311 D49 -1.74177 0.00001 -0.00045 0.00033 -0.00012 -1.74189 D50 2.41120 0.00000 -0.00036 0.00034 -0.00002 2.41118 D51 0.32989 0.00000 -0.00042 0.00028 -0.00014 0.32974 D52 -0.55898 0.00001 0.01328 -0.00681 0.00648 -0.55250 D53 1.74186 0.00000 0.00069 -0.00034 0.00034 1.74220 D54 1.56997 -0.00001 0.01295 -0.00682 0.00615 1.57612 D55 -2.41237 -0.00001 0.00035 -0.00035 0.00000 -2.41237 D56 -2.63153 0.00001 0.01313 -0.00677 0.00639 -2.62514 D57 -0.33069 0.00000 0.00054 -0.00030 0.00024 -0.33044 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.024422 0.001800 NO RMS Displacement 0.006926 0.001200 NO Predicted change in Energy=-1.151199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411280 1.316760 -0.063424 2 6 0 -2.725687 0.699455 1.230256 3 6 0 -2.451247 -0.596119 1.455503 4 6 0 -1.769193 -1.434642 0.398669 5 6 0 -2.095561 -0.949628 -1.026749 6 6 0 -2.094002 0.559285 -1.128515 7 1 0 -2.468204 2.399927 -0.149946 8 1 0 -3.169200 1.318502 2.006823 9 1 0 -2.655399 -1.045538 2.425132 10 1 0 -0.679764 -1.386306 0.558991 11 1 0 -1.384625 -1.386561 -1.737204 12 1 0 -1.905225 1.015298 -2.098415 13 1 0 -2.044776 -2.490735 0.504192 14 1 0 -3.092737 -1.314511 -1.327548 15 6 0 2.872917 1.283823 -0.352082 16 6 0 1.650315 0.760672 -0.343492 17 6 0 3.093496 -0.896454 0.002557 18 1 0 3.196009 -1.118821 1.079180 19 1 0 3.449297 -1.733091 -0.604812 20 8 0 3.835122 0.280094 -0.313705 21 8 0 1.723223 -0.629214 -0.298951 22 1 0 3.230566 2.298838 -0.420769 23 1 0 0.661776 1.189606 -0.400208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467490 0.000000 3 C 2.442917 1.343341 0.000000 4 C 2.862869 2.482093 1.511693 0.000000 5 C 2.482779 2.865416 2.532402 1.540640 0.000000 6 C 1.344936 2.445911 2.853022 2.532497 1.512342 7 H 1.088107 2.205190 3.399124 3.936180 3.482409 8 H 2.204625 1.087649 2.117825 3.482238 3.936963 9 H 3.439907 2.116050 1.088042 2.245732 3.498300 10 H 3.269880 2.997798 2.136886 1.102223 2.170194 11 H 3.341183 3.867264 3.457725 2.170751 1.095941 12 H 2.118527 3.442814 3.940195 3.500877 2.246248 13 H 3.866979 3.341874 2.158653 1.096546 2.172871 14 H 2.997662 3.276148 2.944990 2.178538 1.103621 15 C 5.292178 5.847192 5.928598 5.431654 5.489012 16 C 4.109042 4.650788 4.679752 4.130768 4.174153 17 C 5.933400 6.157684 5.739812 4.908391 5.290427 18 H 6.219267 6.196405 5.683866 5.021560 5.697743 19 H 6.628805 6.885868 6.352482 5.322470 5.615807 20 O 6.336786 6.753066 6.589104 5.903910 6.098660 21 O 4.575632 4.888419 4.528289 3.651350 3.900701 22 H 5.737822 6.384423 6.647117 6.293484 6.267964 23 H 3.094069 3.791249 4.040221 3.665309 3.545671 6 7 8 9 10 6 C 0.000000 7 H 2.117921 0.000000 8 H 3.400413 2.512475 0.000000 9 H 3.939420 4.305497 2.455130 0.000000 10 H 2.938209 4.246960 3.950885 2.738929 0.000000 11 H 2.158712 4.246296 4.951749 4.365341 2.401946 12 H 1.088250 2.455743 4.306106 5.027154 3.785665 13 H 3.459881 4.952349 4.246471 2.480214 1.756708 14 H 2.132651 3.946370 4.249310 3.787639 3.063760 15 C 5.079182 5.460231 6.486356 6.610682 4.536649 16 C 3.831021 4.436983 5.391000 5.428337 3.294428 17 C 5.505328 6.466985 6.938622 6.240264 3.845396 18 H 5.972786 6.780534 6.878731 6.004659 3.919663 19 H 6.021413 7.232258 7.741922 6.849861 4.303933 20 O 5.991358 6.652250 7.451421 7.168360 4.891082 21 O 4.083125 5.173583 5.748564 5.173614 2.661503 22 H 5.646058 5.706097 6.914569 7.343608 5.461766 23 H 2.919254 3.365157 4.526233 4.897148 3.058613 11 12 13 14 15 11 H 0.000000 12 H 2.484034 0.000000 13 H 2.584348 4.368672 0.000000 14 H 1.758027 2.726248 2.415987 0.000000 15 C 5.213078 5.094352 6.258130 6.579658 0.000000 16 C 3.970378 3.973217 4.994388 5.269848 1.329856 17 C 4.829135 5.749442 5.403259 6.341406 2.219917 18 H 5.383856 6.377629 5.447805 6.736391 2.815243 19 H 4.976866 6.201241 5.655860 6.595132 3.081859 20 O 5.661259 6.056179 6.551309 7.180939 1.390965 21 O 3.507259 4.371284 4.278798 4.972033 2.232561 22 H 6.051046 5.553226 7.185039 7.339121 1.078372 23 H 3.551331 3.082820 4.657067 4.607269 2.213671 16 17 18 19 20 16 C 0.000000 17 C 2.224543 0.000000 18 H 2.818804 1.104116 0.000000 19 H 3.086013 1.093367 1.810334 0.000000 20 O 2.237236 1.426288 2.074983 2.070391 0.000000 21 O 1.392510 1.428276 2.075586 2.071575 2.299387 22 H 2.206608 3.226125 3.732483 4.042049 2.110041 23 H 1.079079 3.229107 3.733599 4.044044 3.302245 21 22 23 21 O 0.000000 22 H 3.295514 0.000000 23 H 2.108324 2.798125 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 -2.382488 1.417917 0.010000 2 6 0 -2.836042 0.598583 1.139826 3 6 0 -2.623469 -0.727770 1.152715 4 6 0 -1.870546 -1.398758 0.026616 5 6 0 -2.046207 -0.656560 -1.311987 6 6 0 -1.989311 0.845073 -1.141570 7 1 0 -2.398133 2.500924 0.114060 8 1 0 -3.331824 1.091790 1.972848 9 1 0 -2.931665 -1.330300 2.004658 10 1 0 -0.800124 -1.430096 0.287595 11 1 0 -1.285027 -0.994732 -2.024259 12 1 0 -1.696188 1.454850 -1.993943 13 1 0 -2.186743 -2.442984 -0.083041 14 1 0 -3.021182 -0.916167 -1.759208 15 6 0 2.901947 1.190005 0.183081 16 6 0 1.668685 0.730989 -0.008973 17 6 0 3.021900 -1.026546 0.159752 18 1 0 3.015656 -1.438848 1.183979 19 1 0 3.407852 -1.759322 -0.554062 20 8 0 3.825371 0.151391 0.125180 21 8 0 1.694894 -0.647024 -0.207660 22 1 0 3.295088 2.183551 0.328658 23 1 0 0.703358 1.208797 -0.074199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1183603 0.4685915 0.4449650 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 571.0674881619 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001020 0.000638 -0.000080 Ang= 0.14 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=164757679. 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) = -500.532635237 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 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 0.000016459 0.000009292 -0.000005924 2 6 -0.000011662 -0.000024797 -0.000007772 3 6 -0.000001420 0.000004508 0.000011613 4 6 0.000003789 0.000033526 -0.000002703 5 6 0.000002831 0.000022904 0.000012571 6 6 0.000005908 -0.000012346 0.000009679 7 1 0.000000052 -0.000002800 0.000000138 8 1 0.000002465 0.000004666 0.000000007 9 1 -0.000002366 -0.000002793 -0.000002616 10 1 0.000001638 -0.000020912 -0.000006461 11 1 -0.000003568 0.000000794 -0.000002310 12 1 -0.000009510 -0.000003684 -0.000003784 13 1 0.000004195 -0.000002748 0.000007068 14 1 -0.000007919 -0.000007760 -0.000008194 15 6 -0.000028204 0.000016409 0.000023409 16 6 -0.000005789 0.000009953 -0.000028882 17 6 0.000018293 0.000020602 -0.000008497 18 1 -0.000009462 0.000006781 -0.000006240 19 1 -0.000011312 0.000009579 -0.000001171 20 8 0.000015026 -0.000037852 0.000006254 21 8 0.000014532 -0.000013246 0.000010842 22 1 0.000005875 -0.000000726 -0.000009108 23 1 0.000000149 -0.000009351 0.000012080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037852 RMS 0.000012498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027766 RMS 0.000006058 Search for a local minimum. Step number 53 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.55D-07 DEPred=-1.15D-07 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.69D-02 DXMaxT set to 1.25D-01 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 ITU= 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00032 0.00077 0.00167 0.00263 Eigenvalues --- 0.00458 0.00786 0.01211 0.01395 0.01682 Eigenvalues --- 0.01994 0.02069 0.02299 0.02362 0.02677 Eigenvalues --- 0.03568 0.03788 0.04314 0.04976 0.05818 Eigenvalues --- 0.06277 0.06596 0.07450 0.07606 0.09570 Eigenvalues --- 0.09822 0.11673 0.12464 0.12705 0.14183 Eigenvalues --- 0.15298 0.15937 0.15965 0.15998 0.16711 Eigenvalues --- 0.18222 0.20877 0.22504 0.23296 0.25081 Eigenvalues --- 0.27805 0.30044 0.31201 0.31890 0.32461 Eigenvalues --- 0.32647 0.32935 0.33495 0.33880 0.34347 Eigenvalues --- 0.34991 0.35104 0.35109 0.35151 0.35170 Eigenvalues --- 0.36851 0.37657 0.41532 0.43458 0.53735 Eigenvalues --- 0.54405 0.57078 1.11184 Eigenvalue 1 is 3.57D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.54715 0.38538 -0.33702 -0.33690 -0.33308 A25 D54 D56 D52 D45 1 -0.22146 0.17725 0.17687 0.17649 -0.15537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.02403416D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.07780 2.73526 -4.05098 3.18145 -0.94353 Iteration 1 RMS(Cart)= 0.00721246 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00011443 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77315 0.00001 0.00001 0.00002 0.00002 2.77318 R2 2.54156 -0.00001 0.00000 0.00000 0.00000 2.54156 R3 2.05622 0.00000 0.00000 0.00001 0.00000 2.05623 R4 2.53855 -0.00001 -0.00001 0.00002 0.00001 2.53856 R5 2.05536 0.00000 0.00000 -0.00001 -0.00001 2.05535 R6 2.85669 0.00000 0.00001 0.00003 0.00003 2.85672 R7 2.05610 0.00000 0.00000 0.00001 0.00001 2.05611 R8 2.91139 0.00000 -0.00003 -0.00001 -0.00004 2.91135 R9 2.08290 0.00000 0.00002 -0.00001 0.00001 2.08291 R10 2.07217 0.00000 0.00000 0.00000 -0.00001 2.07217 R11 2.85791 -0.00002 0.00000 0.00006 0.00006 2.85797 R12 2.07103 0.00000 0.00001 0.00001 0.00002 2.07105 R13 2.08554 0.00001 0.00001 -0.00002 -0.00001 2.08553 R14 2.05650 0.00000 0.00000 -0.00001 -0.00001 2.05649 R15 5.02951 0.00000 0.00009 -0.00341 -0.00332 5.02619 R16 2.51306 0.00000 0.00002 0.00000 0.00002 2.51309 R17 2.62854 0.00003 -0.00003 0.00002 0.00000 2.62854 R18 2.03783 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63146 0.00000 0.00005 -0.00004 -0.00001 2.63146 R20 2.03916 0.00000 0.00000 0.00001 0.00001 2.03917 R21 2.08648 -0.00001 0.00004 0.00002 0.00006 2.08653 R22 2.06616 -0.00001 -0.00001 0.00001 0.00001 2.06617 R23 2.69529 -0.00002 -0.00005 -0.00001 -0.00005 2.69524 R24 2.69905 -0.00001 -0.00001 -0.00004 -0.00005 2.69900 A1 2.10803 0.00000 -0.00001 0.00000 -0.00001 2.10802 A2 2.06876 0.00000 0.00000 -0.00001 0.00000 2.06875 A3 2.10600 0.00000 0.00001 0.00001 0.00002 2.10602 A4 2.10568 0.00001 -0.00001 -0.00003 -0.00005 2.10564 A5 2.06845 -0.00001 -0.00001 0.00004 0.00002 2.06847 A6 2.10890 0.00000 0.00003 0.00000 0.00002 2.10893 A7 2.10589 -0.00001 -0.00002 0.00003 0.00001 2.10590 A8 2.10536 0.00001 0.00003 -0.00002 0.00001 2.10536 A9 2.06981 0.00000 -0.00001 -0.00001 -0.00002 2.06979 A10 1.95694 0.00000 -0.00002 -0.00018 -0.00019 1.95675 A11 1.89646 0.00000 -0.00001 -0.00011 -0.00011 1.89635 A12 1.93217 0.00000 0.00001 0.00000 0.00000 1.93217 A13 1.90726 0.00000 -0.00001 0.00026 0.00024 1.90750 A14 1.91664 0.00000 0.00004 -0.00006 -0.00001 1.91663 A15 1.85109 0.00000 -0.00001 0.00011 0.00009 1.85119 A16 1.95642 0.00000 -0.00003 -0.00005 -0.00008 1.95634 A17 1.91436 0.00000 0.00000 0.00020 0.00020 1.91456 A18 1.91718 0.00000 0.00001 -0.00016 -0.00015 1.91703 A19 1.93209 0.00000 -0.00001 0.00012 0.00012 1.93221 A20 1.88858 0.00000 0.00002 -0.00005 -0.00003 1.88856 A21 1.85212 0.00000 0.00001 -0.00007 -0.00006 1.85206 A22 2.10412 0.00000 0.00001 -0.00013 -0.00012 2.10400 A23 2.10682 0.00000 0.00001 0.00004 0.00005 2.10687 A24 2.06944 0.00000 -0.00002 0.00009 0.00007 2.06951 A25 2.60211 0.00000 -0.00016 0.00867 0.00851 2.61063 A26 1.93041 0.00000 -0.00001 -0.00001 -0.00002 1.93039 A27 2.31257 0.00001 0.00003 0.00000 0.00003 2.31260 A28 2.03929 0.00000 -0.00001 0.00001 0.00000 2.03929 A29 1.92274 -0.00001 0.00001 -0.00004 -0.00005 1.92269 A30 2.32609 0.00001 -0.00002 -0.00005 -0.00006 2.32602 A31 2.03353 -0.00001 0.00001 0.00008 0.00010 2.03363 A32 1.93622 0.00001 0.00000 -0.00007 -0.00007 1.93616 A33 1.91142 0.00000 0.00002 0.00001 0.00003 1.91145 A34 1.90986 -0.00001 0.00000 0.00001 0.00001 1.90986 A35 1.91647 0.00000 -0.00003 0.00004 0.00002 1.91649 A36 1.91570 -0.00001 -0.00002 0.00007 0.00005 1.91575 A37 1.87308 0.00001 0.00003 -0.00006 -0.00004 1.87304 A38 1.81489 -0.00001 -0.00004 0.00000 -0.00004 1.81486 A39 1.82034 -0.00001 -0.00087 0.00140 0.00061 1.82095 A40 2.41123 0.00001 0.00177 0.00247 0.00427 2.41549 A41 1.81701 0.00000 -0.00010 0.00004 -0.00003 1.81699 D1 0.23128 0.00001 0.00005 0.00009 0.00014 0.23142 D2 -2.92871 0.00000 0.00014 -0.00010 0.00004 -2.92868 D3 -2.94048 0.00000 0.00004 0.00030 0.00034 -2.94014 D4 0.18271 0.00000 0.00013 0.00011 0.00024 0.18295 D5 0.03281 -0.00001 -0.00008 0.00036 0.00028 0.03309 D6 3.09280 -0.00001 -0.00005 0.00030 0.00026 3.09306 D7 -3.07797 0.00000 -0.00007 0.00015 0.00008 -3.07789 D8 -0.01798 0.00000 -0.00003 0.00009 0.00005 -0.01793 D9 0.03706 0.00000 0.00007 -0.00017 -0.00010 0.03696 D10 3.10754 0.00000 0.00015 -0.00035 -0.00019 3.10735 D11 -3.08571 0.00000 -0.00002 0.00003 0.00000 -3.08570 D12 -0.01522 0.00000 0.00006 -0.00015 -0.00009 -0.01531 D13 -0.51358 0.00000 -0.00015 -0.00015 -0.00031 -0.51388 D14 1.59642 0.00000 -0.00018 -0.00002 -0.00020 1.59622 D15 -2.66061 0.00000 -0.00020 0.00005 -0.00015 -2.66076 D16 2.69770 0.00000 -0.00024 0.00002 -0.00022 2.69748 D17 -1.47549 0.00000 -0.00027 0.00016 -0.00011 -1.47560 D18 0.55066 0.00000 -0.00029 0.00022 -0.00006 0.55060 D19 0.71596 0.00001 0.00011 0.00056 0.00068 0.71663 D20 2.86962 0.00000 0.00008 0.00083 0.00091 2.87053 D21 -1.38427 0.00000 0.00009 0.00077 0.00087 -1.38340 D22 -1.38779 0.00000 0.00014 0.00064 0.00078 -1.38701 D23 0.76587 0.00000 0.00011 0.00091 0.00102 0.76688 D24 2.79517 0.00000 0.00012 0.00085 0.00097 2.79614 D25 2.87173 0.00000 0.00014 0.00040 0.00053 2.87226 D26 -1.25780 0.00000 0.00011 0.00066 0.00077 -1.25703 D27 0.77150 0.00000 0.00012 0.00060 0.00073 0.77223 D28 -1.99526 0.00000 -0.00165 0.01432 0.01267 -1.98259 D29 0.14506 0.00000 -0.00168 0.01420 0.01252 0.15758 D30 2.21015 0.00001 -0.00165 0.01432 0.01268 2.22282 D31 -0.50923 0.00000 0.00000 -0.00070 -0.00071 -0.50994 D32 2.71224 0.00000 -0.00004 -0.00064 -0.00068 2.71156 D33 -2.65289 0.00000 0.00002 -0.00102 -0.00099 -2.65388 D34 0.56858 0.00000 -0.00001 -0.00096 -0.00097 0.56761 D35 1.60753 0.00000 0.00000 -0.00097 -0.00097 1.60657 D36 -1.45418 0.00001 -0.00003 -0.00091 -0.00094 -1.45512 D37 1.10286 0.00000 0.00044 -0.02159 -0.02113 1.08173 D38 -2.88658 0.00000 0.00144 -0.01585 -0.01443 -2.90101 D39 -0.00020 0.00001 -0.00002 -0.00007 -0.00008 -0.00028 D40 -3.09515 0.00000 0.00005 0.00004 0.00010 -3.09505 D41 3.09274 0.00000 -0.00009 0.00008 -0.00001 3.09273 D42 -0.00221 -0.00001 -0.00002 0.00018 0.00017 -0.00204 D43 -0.20630 0.00000 -0.00015 -0.00005 -0.00020 -0.20650 D44 2.97549 0.00000 -0.00009 -0.00017 -0.00026 2.97523 D45 2.80606 0.00000 0.00186 0.00487 0.00675 2.81281 D46 0.20643 -0.00001 0.00017 0.00016 0.00033 0.20676 D47 -0.37348 0.00001 0.00180 0.00478 0.00660 -0.36688 D48 -2.97311 0.00000 0.00011 0.00007 0.00018 -2.97293 D49 -1.74189 0.00001 0.00024 0.00016 0.00040 -1.74149 D50 2.41118 0.00000 0.00024 0.00021 0.00045 2.41163 D51 0.32974 0.00000 0.00027 0.00014 0.00040 0.33015 D52 -0.55250 0.00000 -0.00098 -0.00633 -0.00731 -0.55981 D53 1.74220 0.00000 -0.00022 -0.00020 -0.00043 1.74176 D54 1.57612 0.00000 -0.00100 -0.00637 -0.00735 1.56877 D55 -2.41237 0.00000 -0.00024 -0.00024 -0.00048 -2.41285 D56 -2.62514 0.00000 -0.00103 -0.00632 -0.00733 -2.63247 D57 -0.33044 0.00000 -0.00027 -0.00019 -0.00045 -0.33090 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.027201 0.001800 NO RMS Displacement 0.007265 0.001200 NO Predicted change in Energy=-1.746451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409194 1.316979 -0.062494 2 6 0 -2.718729 0.698700 1.231910 3 6 0 -2.445839 -0.597717 1.454198 4 6 0 -1.770614 -1.436304 0.393014 5 6 0 -2.103400 -0.948890 -1.030078 6 6 0 -2.098665 0.560167 -1.130041 7 1 0 -2.464013 2.400391 -0.147321 8 1 0 -3.157207 1.317682 2.011377 9 1 0 -2.646125 -1.047934 2.424267 10 1 0 -0.680325 -1.390145 0.548089 11 1 0 -1.397586 -1.386843 -1.745012 12 1 0 -1.913315 1.016968 -2.100227 13 1 0 -2.047713 -2.491987 0.498643 14 1 0 -3.103153 -1.310907 -1.325725 15 6 0 2.872116 1.283888 -0.354641 16 6 0 1.650444 0.758556 -0.345034 17 6 0 3.096128 -0.894041 0.011752 18 1 0 3.197347 -1.110345 1.089763 19 1 0 3.454442 -1.733363 -0.590418 20 8 0 3.836066 0.282102 -0.309798 21 8 0 1.725880 -0.630946 -0.293364 22 1 0 3.228043 2.299181 -0.427994 23 1 0 0.661232 1.185449 -0.405383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467502 0.000000 3 C 2.442899 1.343346 0.000000 4 C 2.862838 2.482119 1.511711 0.000000 5 C 2.482719 2.865270 2.532235 1.540619 0.000000 6 C 1.344935 2.445912 2.852984 2.532432 1.512372 7 H 1.088110 2.205201 3.399095 3.936114 3.482382 8 H 2.204646 1.087644 2.117840 3.482267 3.936789 9 H 3.439902 2.116062 1.088046 2.245738 3.498121 10 H 3.269606 2.997662 2.136823 1.102228 2.170359 11 H 3.341388 3.867425 3.457817 2.170887 1.095951 12 H 2.118551 3.442836 3.940142 3.500736 2.246319 13 H 3.867010 3.341919 2.158668 1.096543 2.172840 14 H 2.997185 3.275333 2.944261 2.178405 1.103616 15 C 5.289488 5.840988 5.923933 5.432621 5.495205 16 C 4.107594 4.645428 4.675066 4.131073 4.180431 17 C 5.933186 6.151274 5.734270 4.911678 5.303160 18 H 6.217145 6.188117 5.678128 5.027160 5.711191 19 H 6.630649 6.880686 6.346925 5.325090 5.630125 20 O 6.335251 6.746537 6.583927 5.906075 6.108306 21 O 4.576740 4.883541 4.523087 3.653107 3.912445 22 H 5.733825 6.378159 6.642860 6.294003 6.271902 23 H 3.092312 3.787055 4.036287 3.664001 3.548075 6 7 8 9 10 6 C 0.000000 7 H 2.117934 0.000000 8 H 3.400419 2.512519 0.000000 9 H 3.939392 4.305482 2.455163 0.000000 10 H 2.937946 4.246564 3.950757 2.738890 0.000000 11 H 2.158830 4.246531 4.951886 4.365386 2.402663 12 H 1.088247 2.455803 4.306156 5.027114 3.785239 13 H 3.459891 4.952367 4.246518 2.480204 1.756772 14 H 2.132652 3.945994 4.248371 3.786881 3.063911 15 C 5.082684 5.455625 6.477031 6.603840 4.537094 16 C 3.835546 4.434351 5.383196 5.421525 3.293490 17 C 5.514008 6.464809 6.927800 6.230359 3.846476 18 H 5.980458 6.775444 6.864768 5.994243 3.925307 19 H 6.032285 7.232729 7.732536 6.839228 4.302359 20 O 5.997595 6.648650 7.440844 7.159812 4.891848 21 O 4.092178 5.173542 5.740516 5.164671 2.659747 22 H 5.647198 5.699870 6.905453 7.337875 5.462528 23 H 2.921154 3.363011 4.520917 4.892190 3.056562 11 12 13 14 15 11 H 0.000000 12 H 2.484041 0.000000 13 H 2.584182 4.368632 0.000000 14 H 1.757989 2.726640 2.416034 0.000000 15 C 5.224585 5.100850 6.260195 6.586335 0.000000 16 C 3.981603 3.980937 4.995416 5.276468 1.329868 17 C 4.850004 5.762545 5.408289 6.355604 2.219865 18 H 5.406089 6.389081 5.456098 6.750637 2.815036 19 H 4.999533 6.217448 5.659971 6.612200 3.081963 20 O 5.677705 6.066387 6.554998 7.191839 1.390966 21 O 3.526288 4.384531 4.281443 4.984744 2.232532 22 H 6.059517 5.556437 7.186622 7.343207 1.078371 23 H 3.556687 3.086936 4.656090 4.609709 2.213656 16 17 18 19 20 16 C 0.000000 17 C 2.224494 0.000000 18 H 2.818571 1.104146 0.000000 19 H 3.086143 1.093370 1.810319 0.000000 20 O 2.237229 1.426259 2.075004 2.070382 0.000000 21 O 1.392507 1.428248 2.075591 2.071591 2.299306 22 H 2.206632 3.226057 3.732211 4.042159 2.110041 23 H 1.079082 3.229086 3.733364 4.044220 3.302233 21 22 23 21 O 0.000000 22 H 3.295491 0.000000 23 H 2.108391 2.798111 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 -2.380698 1.418328 0.018375 2 6 0 -2.827815 0.594511 1.147523 3 6 0 -2.616682 -0.732127 1.153105 4 6 0 -1.872020 -1.398956 0.019047 5 6 0 -2.056234 -0.650672 -1.314986 6 6 0 -1.995883 0.850131 -1.138310 7 1 0 -2.394099 2.500875 0.127436 8 1 0 -3.317479 1.084581 1.985992 9 1 0 -2.919825 -1.338094 2.004429 10 1 0 -0.799915 -1.432413 0.272781 11 1 0 -1.300937 -0.986864 -2.034437 12 1 0 -1.707392 1.463292 -1.989832 13 1 0 -2.190026 -2.442371 -0.093041 14 1 0 -3.034901 -0.906864 -1.756059 15 6 0 2.901421 1.189892 0.178753 16 6 0 1.668563 0.729206 -0.011979 17 6 0 3.023458 -1.026546 0.161143 18 1 0 3.017552 -1.435997 1.186547 19 1 0 3.410126 -1.761011 -0.550549 20 8 0 3.825819 0.152012 0.123263 21 8 0 1.696154 -0.649248 -0.207372 22 1 0 3.293643 2.184157 0.321876 23 1 0 0.702800 1.205988 -0.078302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1155014 0.4684816 0.4449466 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 571.0051399528 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001437 -0.000610 0.000052 Ang= -0.18 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=164757679. 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) = -500.532635449 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0094 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 0.000021782 0.000012288 0.000006077 2 6 -0.000012613 -0.000028770 -0.000020336 3 6 0.000001700 -0.000002147 0.000017915 4 6 -0.000000982 0.000042626 0.000001887 5 6 0.000000497 0.000034918 0.000014227 6 6 0.000012553 -0.000025242 0.000004568 7 1 -0.000000478 -0.000003829 -0.000001211 8 1 0.000002967 0.000005681 0.000001601 9 1 -0.000003881 -0.000000046 -0.000004713 10 1 0.000003372 -0.000024739 -0.000006905 11 1 -0.000004433 0.000001466 -0.000000459 12 1 -0.000014338 -0.000002516 -0.000004607 13 1 0.000006515 -0.000003641 0.000008158 14 1 -0.000010658 -0.000009625 -0.000014441 15 6 -0.000036220 0.000015589 0.000029691 16 6 0.000008344 0.000010612 -0.000039936 17 6 0.000020212 0.000003059 0.000004189 18 1 -0.000011908 0.000015789 -0.000015948 19 1 -0.000017302 0.000016003 -0.000005905 20 8 0.000027026 -0.000032548 0.000009085 21 8 0.000007885 -0.000013280 0.000011462 22 1 0.000004559 -0.000000056 -0.000010862 23 1 -0.000004599 -0.000011592 0.000016463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042626 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032573 RMS 0.000007808 Search for a local minimum. Step number 54 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -2.12D-07 DEPred=-1.75D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.87D-02 DXMaxT set to 1.25D-01 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00023 0.00133 0.00181 0.00258 Eigenvalues --- 0.00491 0.00849 0.01054 0.01334 0.01671 Eigenvalues --- 0.01988 0.02026 0.02268 0.02426 0.02626 Eigenvalues --- 0.03485 0.03585 0.04582 0.04901 0.05467 Eigenvalues --- 0.06128 0.06623 0.07477 0.07996 0.09562 Eigenvalues --- 0.09755 0.11607 0.12341 0.12833 0.14084 Eigenvalues --- 0.15191 0.15936 0.15955 0.15998 0.16391 Eigenvalues --- 0.18190 0.20605 0.21777 0.23495 0.23965 Eigenvalues --- 0.27698 0.30212 0.31203 0.31965 0.32435 Eigenvalues --- 0.32871 0.33208 0.33637 0.33860 0.34221 Eigenvalues --- 0.35006 0.35092 0.35104 0.35151 0.35205 Eigenvalues --- 0.36952 0.37708 0.41815 0.43388 0.52771 Eigenvalues --- 0.53780 0.57038 0.74678 Eigenvalue 1 is 9.11D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.54183 0.39947 -0.34852 -0.34803 -0.34452 A25 D52 D54 D56 D45 1 -0.22842 0.16186 0.16143 0.16138 -0.12421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.11354575D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.31263 0.30002 2.21109 -2.90518 1.70670 Iteration 1 RMS(Cart)= 0.00648803 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77318 0.00000 -0.00003 0.00004 0.00001 2.77319 R2 2.54156 -0.00001 0.00000 -0.00002 -0.00002 2.54154 R3 2.05623 0.00000 -0.00001 0.00000 -0.00001 2.05622 R4 2.53856 -0.00001 -0.00003 0.00001 -0.00001 2.53854 R5 2.05535 0.00000 0.00001 -0.00001 0.00001 2.05536 R6 2.85672 -0.00001 -0.00005 0.00003 -0.00002 2.85670 R7 2.05611 0.00000 -0.00001 0.00001 0.00000 2.05611 R8 2.91135 0.00000 0.00004 -0.00003 0.00001 2.91136 R9 2.08291 0.00000 -0.00001 -0.00003 -0.00004 2.08287 R10 2.07217 0.00000 0.00001 0.00000 0.00001 2.07218 R11 2.85797 -0.00003 -0.00011 0.00006 -0.00005 2.85792 R12 2.07105 0.00000 -0.00003 0.00002 -0.00002 2.07103 R13 2.08553 0.00002 0.00003 -0.00001 0.00002 2.08555 R14 2.05649 0.00000 0.00001 -0.00001 0.00000 2.05649 R15 5.02619 0.00000 0.00679 -0.00550 0.00129 5.02748 R16 2.51309 -0.00001 -0.00003 0.00000 -0.00003 2.51306 R17 2.62854 0.00003 -0.00001 0.00009 0.00010 2.62865 R18 2.03783 0.00000 0.00000 0.00001 0.00001 2.03784 R19 2.63146 -0.00001 0.00006 -0.00004 0.00000 2.63146 R20 2.03917 0.00000 -0.00002 0.00000 -0.00002 2.03915 R21 2.08653 -0.00002 -0.00007 0.00000 -0.00006 2.08647 R22 2.06617 -0.00001 -0.00002 -0.00002 -0.00004 2.06613 R23 2.69524 -0.00001 0.00003 -0.00003 0.00001 2.69525 R24 2.69900 -0.00001 0.00009 -0.00007 0.00000 2.69900 A1 2.10802 -0.00001 0.00001 -0.00002 -0.00001 2.10801 A2 2.06875 0.00000 0.00001 -0.00002 -0.00001 2.06874 A3 2.10602 0.00000 -0.00002 0.00003 0.00001 2.10603 A4 2.10564 0.00001 0.00008 -0.00003 0.00005 2.10568 A5 2.06847 -0.00001 -0.00006 0.00002 -0.00004 2.06843 A6 2.10893 0.00000 -0.00001 0.00001 -0.00001 2.10892 A7 2.10590 -0.00001 -0.00003 0.00001 -0.00002 2.10587 A8 2.10536 0.00001 0.00002 0.00000 0.00002 2.10538 A9 2.06979 0.00001 0.00003 -0.00002 0.00001 2.06980 A10 1.95675 0.00000 0.00036 -0.00020 0.00016 1.95690 A11 1.89635 0.00000 0.00023 -0.00006 0.00017 1.89652 A12 1.93217 0.00000 -0.00002 -0.00003 -0.00005 1.93213 A13 1.90750 0.00000 -0.00046 0.00026 -0.00020 1.90730 A14 1.91663 0.00000 0.00006 -0.00007 -0.00001 1.91662 A15 1.85119 0.00000 -0.00021 0.00012 -0.00009 1.85110 A16 1.95634 0.00000 0.00013 -0.00006 0.00008 1.95641 A17 1.91456 0.00000 -0.00038 0.00023 -0.00015 1.91442 A18 1.91703 0.00000 0.00028 -0.00018 0.00010 1.91713 A19 1.93221 -0.00001 -0.00023 0.00013 -0.00010 1.93211 A20 1.88856 0.00000 0.00008 -0.00004 0.00004 1.88859 A21 1.85206 0.00000 0.00013 -0.00010 0.00003 1.85209 A22 2.10400 0.00000 0.00025 -0.00015 0.00010 2.10410 A23 2.10687 0.00000 -0.00007 0.00005 -0.00002 2.10685 A24 2.06951 0.00000 -0.00017 0.00009 -0.00008 2.06943 A25 2.61063 -0.00001 -0.01716 0.00977 -0.00738 2.60324 A26 1.93039 0.00000 0.00002 -0.00002 0.00001 1.93040 A27 2.31260 0.00000 -0.00002 0.00003 0.00001 2.31260 A28 2.03929 0.00000 -0.00002 -0.00001 -0.00003 2.03926 A29 1.92269 0.00000 0.00009 -0.00007 -0.00002 1.92267 A30 2.32602 0.00001 0.00010 0.00000 0.00012 2.32614 A31 2.03363 -0.00001 -0.00018 0.00007 -0.00009 2.03354 A32 1.93616 0.00002 0.00011 -0.00003 0.00008 1.93624 A33 1.91145 -0.00001 -0.00002 0.00001 -0.00001 1.91144 A34 1.90986 -0.00001 -0.00004 -0.00005 -0.00009 1.90978 A35 1.91649 0.00000 -0.00005 0.00006 0.00003 1.91652 A36 1.91575 -0.00002 -0.00010 0.00009 -0.00001 1.91575 A37 1.87304 0.00001 0.00010 -0.00008 -0.00001 1.87303 A38 1.81486 -0.00001 0.00003 -0.00006 -0.00002 1.81484 A39 1.82095 -0.00001 -0.00224 0.00187 -0.00023 1.82072 A40 2.41549 0.00001 -0.00646 0.00148 -0.00493 2.41056 A41 1.81699 0.00000 -0.00003 0.00004 0.00007 1.81705 D1 0.23142 0.00001 -0.00019 0.00019 0.00000 0.23142 D2 -2.92868 0.00000 0.00006 -0.00010 -0.00004 -2.92872 D3 -2.94014 0.00000 -0.00059 0.00034 -0.00025 -2.94039 D4 0.18295 0.00000 -0.00034 0.00004 -0.00030 0.18265 D5 0.03309 -0.00001 -0.00065 0.00034 -0.00031 0.03278 D6 3.09306 -0.00001 -0.00056 0.00020 -0.00036 3.09270 D7 -3.07789 0.00000 -0.00024 0.00019 -0.00005 -3.07794 D8 -0.01793 0.00000 -0.00015 0.00005 -0.00009 -0.01802 D9 0.03696 0.00000 0.00024 -0.00024 -0.00001 0.03695 D10 3.10735 0.00000 0.00049 -0.00043 0.00007 3.10741 D11 -3.08570 0.00000 -0.00002 0.00006 0.00004 -3.08566 D12 -0.01531 0.00000 0.00024 -0.00012 0.00011 -0.01520 D13 -0.51388 0.00000 0.00045 -0.00017 0.00027 -0.51361 D14 1.59622 0.00000 0.00025 -0.00002 0.00024 1.59646 D15 -2.66076 0.00000 0.00013 0.00008 0.00020 -2.66056 D16 2.69748 0.00000 0.00020 0.00001 0.00020 2.69768 D17 -1.47560 0.00000 0.00000 0.00016 0.00016 -1.47544 D18 0.55060 0.00000 -0.00012 0.00025 0.00013 0.55073 D19 0.71663 0.00001 -0.00120 0.00066 -0.00053 0.71610 D20 2.87053 0.00000 -0.00167 0.00096 -0.00072 2.86981 D21 -1.38340 0.00000 -0.00157 0.00087 -0.00070 -1.38410 D22 -1.38701 0.00000 -0.00141 0.00069 -0.00071 -1.38773 D23 0.76688 0.00000 -0.00188 0.00099 -0.00090 0.76598 D24 2.79614 0.00000 -0.00178 0.00090 -0.00088 2.79525 D25 2.87226 0.00001 -0.00092 0.00044 -0.00049 2.87177 D26 -1.25703 0.00000 -0.00140 0.00073 -0.00067 -1.25770 D27 0.77223 0.00000 -0.00130 0.00064 -0.00066 0.77157 D28 -1.98259 0.00000 -0.02683 0.01528 -0.01155 -1.99413 D29 0.15758 0.00001 -0.02653 0.01516 -0.01137 0.14621 D30 2.22282 0.00001 -0.02681 0.01528 -0.01153 2.21129 D31 -0.50994 0.00000 0.00137 -0.00078 0.00059 -0.50935 D32 2.71156 0.00000 0.00128 -0.00064 0.00064 2.71220 D33 -2.65388 0.00000 0.00193 -0.00113 0.00080 -2.65308 D34 0.56761 0.00000 0.00184 -0.00100 0.00085 0.56846 D35 1.60657 0.00001 0.00186 -0.00106 0.00080 1.60736 D36 -1.45512 0.00001 0.00177 -0.00093 0.00084 -1.45428 D37 1.08173 0.00000 0.04230 -0.02263 0.01971 1.10144 D38 -2.90101 0.00000 0.03020 -0.01730 0.01286 -2.88816 D39 -0.00028 0.00001 0.00018 0.00001 0.00020 -0.00008 D40 -3.09505 0.00000 -0.00009 0.00004 -0.00004 -3.09509 D41 3.09273 0.00000 -0.00008 0.00007 -0.00001 3.09272 D42 -0.00204 -0.00001 -0.00035 0.00010 -0.00025 -0.00229 D43 -0.20650 0.00000 0.00018 -0.00028 -0.00011 -0.20662 D44 2.97523 0.00000 0.00039 -0.00033 0.00006 2.97529 D45 2.81281 0.00000 -0.01128 0.00409 -0.00715 2.80566 D46 0.20676 -0.00001 -0.00046 0.00028 -0.00019 0.20657 D47 -0.36688 0.00001 -0.01106 0.00407 -0.00695 -0.37383 D48 -2.97293 0.00000 -0.00023 0.00025 0.00001 -2.97292 D49 -1.74149 0.00001 -0.00045 0.00054 0.00010 -1.74139 D50 2.41163 -0.00001 -0.00055 0.00053 -0.00002 2.41161 D51 0.33015 0.00000 -0.00045 0.00044 -0.00002 0.33013 D52 -0.55981 0.00000 0.01331 -0.00636 0.00697 -0.55283 D53 1.74176 0.00000 0.00057 -0.00052 0.00004 1.74181 D54 1.56877 0.00000 0.01336 -0.00637 0.00701 1.57578 D55 -2.41285 0.00000 0.00062 -0.00053 0.00009 -2.41276 D56 -2.63247 0.00001 0.01331 -0.00630 0.00704 -2.62542 D57 -0.33090 0.00000 0.00057 -0.00045 0.00011 -0.33078 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.023826 0.001800 NO RMS Displacement 0.006508 0.001200 NO Predicted change in Energy=-1.565454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411460 1.316706 -0.063518 2 6 0 -2.724747 0.699326 1.230421 3 6 0 -2.449910 -0.596201 1.455439 4 6 0 -1.768664 -1.434618 0.397989 5 6 0 -2.096446 -0.949646 -1.027104 6 6 0 -2.095057 0.559271 -1.128882 7 1 0 -2.468563 2.399869 -0.149951 8 1 0 -3.167625 1.318342 2.007375 9 1 0 -2.653105 -1.045663 2.425253 10 1 0 -0.679109 -1.386181 0.557307 11 1 0 -1.386244 -1.386569 -1.738301 12 1 0 -1.907208 1.015277 -2.098962 13 1 0 -2.044057 -2.490739 0.503761 14 1 0 -3.093917 -1.314587 -1.326868 15 6 0 2.873215 1.283788 -0.351696 16 6 0 1.650486 0.760921 -0.344070 17 6 0 3.093033 -0.896438 0.003581 18 1 0 3.194424 -1.118298 1.080412 19 1 0 3.449186 -1.733455 -0.603026 20 8 0 3.835186 0.279787 -0.312531 21 8 0 1.723132 -0.628970 -0.299290 22 1 0 3.231195 2.298702 -0.420227 23 1 0 0.662077 1.190019 -0.401627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467509 0.000000 3 C 2.442932 1.343338 0.000000 4 C 2.862858 2.482087 1.511701 0.000000 5 C 2.482757 2.865360 2.532367 1.540626 0.000000 6 C 1.344923 2.445901 2.853024 2.532481 1.512346 7 H 1.088106 2.205199 3.399126 3.936164 3.482401 8 H 2.204628 1.087648 2.117834 3.482241 3.936910 9 H 3.439937 2.116069 1.088047 2.245735 3.498266 10 H 3.269872 2.997843 2.136925 1.102206 2.170200 11 H 3.341207 3.867280 3.457751 2.170780 1.095942 12 H 2.118528 3.442817 3.940197 3.500849 2.246244 13 H 3.866966 3.341839 2.158630 1.096549 2.172847 14 H 2.997582 3.275951 2.944835 2.178493 1.103625 15 C 5.292629 5.846527 5.927542 5.431280 5.490167 16 C 4.109381 4.650321 4.679024 4.130573 4.175174 17 C 5.933123 6.156148 5.737791 4.907269 5.291109 18 H 6.218018 6.193775 5.680822 5.019761 5.697664 19 H 6.628855 6.884577 6.350587 5.321399 5.616781 20 O 6.337017 6.751995 6.587526 5.903148 6.099703 21 O 4.575597 4.887536 4.527077 3.650740 3.901502 22 H 5.738563 6.384033 6.646317 6.293309 6.269276 23 H 3.094672 3.791429 4.040264 3.665598 3.546665 6 7 8 9 10 6 C 0.000000 7 H 2.117927 0.000000 8 H 3.400397 2.512458 0.000000 9 H 3.939430 4.305511 2.455173 0.000000 10 H 2.938184 4.246945 3.950931 2.738948 0.000000 11 H 2.158727 4.246338 4.951762 4.365357 2.402052 12 H 1.088249 2.455781 4.306101 5.027163 3.785630 13 H 3.459868 4.952332 4.246452 2.480185 1.756700 14 H 2.132665 3.946312 4.249108 3.787486 3.063746 15 C 5.080617 5.460855 6.485226 6.608934 4.535860 16 C 3.832191 4.437387 5.390196 5.427136 3.293865 17 C 5.506164 6.466882 6.936589 6.237376 3.843893 18 H 5.972757 6.779433 6.875474 6.000622 3.917864 19 H 6.022603 7.232524 7.740144 6.847005 4.302300 20 O 5.992689 6.652701 7.449826 7.165905 4.889880 21 O 4.083957 5.173633 5.747367 5.171868 2.660430 22 H 5.647722 5.707059 6.913700 7.342106 5.461173 23 H 2.920365 3.365707 4.526187 4.896934 3.058618 11 12 13 14 15 11 H 0.000000 12 H 2.484018 0.000000 13 H 2.584328 4.368643 0.000000 14 H 1.758012 2.726293 2.415936 0.000000 15 C 5.215024 5.096811 6.257669 6.580971 0.000000 16 C 3.972068 3.975114 4.994173 5.270957 1.329855 17 C 4.830973 5.751326 5.402006 6.342184 2.219893 18 H 5.385131 6.378653 5.445897 6.736227 2.814982 19 H 4.979012 6.203572 5.654571 6.596332 3.081990 20 O 5.663293 6.058660 6.550392 7.182156 1.391020 21 O 3.508978 4.372840 4.278176 4.972921 2.232505 22 H 6.053039 5.555944 7.184760 7.340633 1.078377 23 H 3.552622 3.084268 4.657345 4.608320 2.213689 16 17 18 19 20 16 C 0.000000 17 C 2.224554 0.000000 18 H 2.818574 1.104114 0.000000 19 H 3.086145 1.093350 1.810327 0.000000 20 O 2.237274 1.426262 2.074972 2.070393 0.000000 21 O 1.392508 1.428250 2.075505 2.071571 2.299301 22 H 2.206628 3.226084 3.732178 4.042180 2.110075 23 H 1.079070 3.229093 3.733303 4.044161 3.302284 21 22 23 21 O 0.000000 22 H 3.295472 0.000000 23 H 2.108324 2.798194 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 -2.382743 1.417819 0.010690 2 6 0 -2.834899 0.598095 1.140819 3 6 0 -2.621858 -0.728184 1.153237 4 6 0 -1.869935 -1.398694 0.026176 5 6 0 -2.047393 -0.656295 -1.312062 6 6 0 -1.990677 0.845322 -1.141416 7 1 0 -2.398588 2.500795 0.115019 8 1 0 -3.329898 1.091007 1.974482 9 1 0 -2.928889 -1.330998 2.005407 10 1 0 -0.799224 -1.429772 0.285928 11 1 0 -1.287039 -0.994139 -2.025374 12 1 0 -1.698694 1.455331 -1.994012 13 1 0 -2.185957 -2.442992 -0.083333 14 1 0 -3.022863 -0.916082 -1.758110 15 6 0 2.902173 1.189975 0.182933 16 6 0 1.668853 0.731404 -0.009802 17 6 0 3.021383 -1.026594 0.159746 18 1 0 3.014288 -1.438566 1.184097 19 1 0 3.407451 -1.759753 -0.553587 20 8 0 3.825304 0.151010 0.125318 21 8 0 1.694778 -0.646606 -0.208532 22 1 0 3.295626 2.183367 0.328754 23 1 0 0.703706 1.209493 -0.075486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1179311 0.4686165 0.4450120 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 571.0688035281 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001328 0.000512 -0.000065 Ang= 0.16 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=164757679. 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) = -500.532635249 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0094 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 0.000004595 0.000007056 0.000011830 2 6 0.000000890 -0.000013561 -0.000010222 3 6 0.000005278 0.000001085 0.000008942 4 6 -0.000010238 0.000024517 0.000001511 5 6 -0.000002674 0.000023607 0.000007571 6 6 0.000007538 -0.000021871 -0.000002930 7 1 0.000000877 -0.000002001 -0.000001117 8 1 -0.000000145 0.000002913 0.000000352 9 1 -0.000004765 0.000000027 -0.000005316 10 1 0.000008028 -0.000016822 -0.000002479 11 1 -0.000001047 0.000001053 0.000000523 12 1 -0.000006002 -0.000001133 -0.000003431 13 1 0.000005817 -0.000002942 0.000005926 14 1 -0.000007202 -0.000004252 -0.000009379 15 6 0.000001176 0.000013469 0.000014502 16 6 0.000017100 -0.000008746 -0.000021641 17 6 0.000010506 0.000036878 0.000003988 18 1 -0.000001719 0.000003993 -0.000001428 19 1 -0.000009601 0.000007169 -0.000010116 20 8 -0.000001070 -0.000011706 0.000010484 21 8 -0.000015068 -0.000028549 -0.000001667 22 1 0.000003100 -0.000003989 -0.000009580 23 1 -0.000005374 -0.000006197 0.000013677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036878 RMS 0.000010657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020573 RMS 0.000005720 Search for a local minimum. Step number 55 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 2.00D-07 DEPred=-1.57D-07 R=-1.28D+00 Trust test=-1.28D+00 RLast= 3.59D-02 DXMaxT set to 6.27D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 ITU= -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00042 0.00116 0.00166 0.00250 Eigenvalues --- 0.00461 0.00752 0.01286 0.01578 0.01681 Eigenvalues --- 0.01983 0.02010 0.02264 0.02431 0.02766 Eigenvalues --- 0.03332 0.03541 0.04525 0.04757 0.05367 Eigenvalues --- 0.05930 0.06820 0.07148 0.07559 0.09550 Eigenvalues --- 0.09724 0.11514 0.11583 0.12565 0.13946 Eigenvalues --- 0.15199 0.15913 0.15956 0.15996 0.16328 Eigenvalues --- 0.17989 0.20229 0.22093 0.23305 0.25147 Eigenvalues --- 0.28042 0.29969 0.31273 0.31561 0.31879 Eigenvalues --- 0.32485 0.32944 0.33235 0.33827 0.34244 Eigenvalues --- 0.34888 0.35070 0.35108 0.35138 0.35161 Eigenvalues --- 0.36696 0.37603 0.41034 0.43438 0.50421 Eigenvalues --- 0.53807 0.57213 0.62220 Eigenvalue 1 is 1.42D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.54316 0.38682 -0.34254 -0.34184 -0.33841 A25 D52 D56 D54 D45 1 -0.22026 0.17394 0.17359 0.17278 -0.15031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.48171545D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.21179 1.13409 -0.75373 0.00761 0.40024 Iteration 1 RMS(Cart)= 0.01493673 RMS(Int)= 0.00013435 Iteration 2 RMS(Cart)= 0.00051351 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77319 0.00000 -0.00007 0.00000 -0.00007 2.77312 R2 2.54154 0.00000 0.00005 0.00000 0.00005 2.54158 R3 2.05622 0.00000 0.00001 0.00000 0.00001 2.05623 R4 2.53854 -0.00001 0.00004 0.00001 0.00005 2.53859 R5 2.05536 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85670 0.00000 -0.00001 0.00001 0.00000 2.85671 R7 2.05611 0.00000 -0.00001 0.00000 -0.00002 2.05609 R8 2.91136 0.00001 0.00000 -0.00003 -0.00003 2.91133 R9 2.08287 0.00001 0.00004 0.00003 0.00007 2.08294 R10 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07217 R11 2.85792 -0.00002 0.00002 0.00000 0.00002 2.85794 R12 2.07103 0.00000 0.00001 0.00002 0.00004 2.07107 R13 2.08555 0.00001 0.00000 0.00002 0.00002 2.08557 R14 2.05649 0.00000 -0.00001 -0.00001 -0.00002 2.05648 R15 5.02748 0.00000 -0.00189 -0.00410 -0.00599 5.02149 R16 2.51306 0.00001 0.00000 0.00002 0.00002 2.51308 R17 2.62865 0.00000 -0.00008 0.00002 -0.00007 2.62858 R18 2.03784 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63146 0.00000 -0.00002 -0.00001 -0.00002 2.63144 R20 2.03915 0.00000 0.00003 0.00000 0.00003 2.03918 R21 2.08647 0.00000 -0.00002 0.00002 0.00000 2.08647 R22 2.06613 0.00000 0.00000 -0.00002 -0.00002 2.06611 R23 2.69525 -0.00001 0.00017 0.00000 0.00017 2.69542 R24 2.69900 -0.00001 0.00005 -0.00006 0.00000 2.69900 A1 2.10801 0.00000 0.00002 -0.00002 0.00001 2.10801 A2 2.06874 0.00000 0.00002 0.00001 0.00003 2.06878 A3 2.10603 0.00000 -0.00004 0.00001 -0.00004 2.10600 A4 2.10568 0.00001 -0.00001 -0.00002 -0.00003 2.10565 A5 2.06843 0.00000 0.00004 -0.00001 0.00003 2.06846 A6 2.10892 0.00000 -0.00002 0.00002 0.00000 2.10892 A7 2.10587 -0.00001 -0.00003 -0.00004 -0.00007 2.10580 A8 2.10538 0.00000 -0.00006 0.00002 -0.00004 2.10535 A9 2.06980 0.00000 0.00008 0.00002 0.00010 2.06990 A10 1.95690 0.00000 -0.00014 -0.00018 -0.00032 1.95658 A11 1.89652 0.00000 -0.00019 -0.00009 -0.00028 1.89624 A12 1.93213 0.00000 0.00009 0.00001 0.00011 1.93223 A13 1.90730 0.00000 0.00017 0.00023 0.00040 1.90770 A14 1.91662 0.00000 -0.00001 -0.00001 -0.00002 1.91661 A15 1.85110 0.00000 0.00009 0.00006 0.00014 1.85124 A16 1.95641 0.00000 -0.00007 -0.00007 -0.00014 1.95628 A17 1.91442 0.00000 0.00013 0.00017 0.00029 1.91471 A18 1.91713 0.00000 -0.00010 -0.00009 -0.00019 1.91694 A19 1.93211 0.00000 0.00014 0.00011 0.00026 1.93237 A20 1.88859 0.00000 -0.00005 -0.00001 -0.00006 1.88854 A21 1.85209 0.00000 -0.00006 -0.00012 -0.00018 1.85191 A22 2.10410 0.00000 -0.00014 -0.00013 -0.00027 2.10383 A23 2.10685 0.00000 -0.00001 0.00004 0.00003 2.10687 A24 2.06943 0.00000 0.00015 0.00008 0.00023 2.06966 A25 2.60324 -0.00002 0.00806 0.00966 0.01772 2.62096 A26 1.93040 -0.00001 0.00002 -0.00002 -0.00001 1.93039 A27 2.31260 0.00001 -0.00008 0.00002 -0.00005 2.31255 A28 2.03926 0.00000 0.00007 0.00000 0.00008 2.03934 A29 1.92267 0.00001 0.00006 -0.00002 0.00006 1.92273 A30 2.32614 0.00000 -0.00007 -0.00002 -0.00010 2.32605 A31 2.03354 -0.00001 -0.00001 0.00004 0.00003 2.03357 A32 1.93624 0.00001 0.00007 0.00004 0.00011 1.93635 A33 1.91144 -0.00001 -0.00004 0.00000 -0.00004 1.91140 A34 1.90978 0.00000 0.00009 -0.00006 0.00003 1.90980 A35 1.91652 0.00000 -0.00012 0.00001 -0.00012 1.91640 A36 1.91575 -0.00002 0.00001 0.00002 0.00003 1.91577 A37 1.87303 0.00002 -0.00001 -0.00001 -0.00001 1.87302 A38 1.81484 -0.00001 -0.00003 -0.00006 -0.00009 1.81475 A39 1.82072 0.00000 0.00057 0.00083 0.00133 1.82206 A40 2.41056 0.00002 0.00462 0.00463 0.00924 2.41980 A41 1.81705 -0.00002 -0.00008 -0.00004 -0.00014 1.81691 D1 0.23142 0.00000 0.00001 0.00022 0.00023 0.23165 D2 -2.92872 0.00000 0.00004 0.00009 0.00013 -2.92859 D3 -2.94039 0.00000 0.00019 0.00028 0.00047 -2.93993 D4 0.18265 0.00000 0.00022 0.00014 0.00037 0.18302 D5 0.03278 0.00000 0.00029 0.00017 0.00046 0.03324 D6 3.09270 0.00000 0.00028 0.00005 0.00033 3.09303 D7 -3.07794 0.00000 0.00010 0.00011 0.00021 -3.07773 D8 -0.01802 0.00000 0.00010 -0.00001 0.00009 -0.01794 D9 0.03695 0.00000 0.00002 -0.00010 -0.00008 0.03687 D10 3.10741 0.00000 -0.00004 -0.00010 -0.00014 3.10727 D11 -3.08566 0.00000 -0.00001 0.00004 0.00003 -3.08564 D12 -0.01520 0.00000 -0.00008 0.00004 -0.00004 -0.01523 D13 -0.51361 0.00000 -0.00031 -0.00034 -0.00064 -0.51425 D14 1.59646 0.00000 -0.00031 -0.00023 -0.00053 1.59592 D15 -2.66056 0.00000 -0.00026 -0.00020 -0.00047 -2.66103 D16 2.69768 0.00000 -0.00024 -0.00034 -0.00058 2.69711 D17 -1.47544 0.00000 -0.00024 -0.00023 -0.00047 -1.47591 D18 0.55073 0.00000 -0.00019 -0.00021 -0.00040 0.55033 D19 0.71610 0.00000 0.00057 0.00069 0.00126 0.71737 D20 2.86981 0.00000 0.00080 0.00091 0.00171 2.87152 D21 -1.38410 0.00000 0.00075 0.00081 0.00155 -1.38255 D22 -1.38773 0.00000 0.00078 0.00077 0.00155 -1.38618 D23 0.76598 0.00000 0.00101 0.00098 0.00200 0.76798 D24 2.79525 0.00000 0.00095 0.00088 0.00184 2.79709 D25 2.87177 0.00000 0.00059 0.00057 0.00116 2.87293 D26 -1.25770 0.00000 0.00082 0.00079 0.00161 -1.25609 D27 0.77157 0.00000 0.00076 0.00069 0.00145 0.77302 D28 -1.99413 0.00000 0.01310 0.01494 0.02804 -1.96609 D29 0.14621 0.00000 0.01292 0.01480 0.02772 0.17393 D30 2.21129 0.00001 0.01305 0.01494 0.02798 2.23928 D31 -0.50935 0.00000 -0.00059 -0.00063 -0.00122 -0.51057 D32 2.71220 0.00000 -0.00058 -0.00051 -0.00109 2.71111 D33 -2.65308 0.00000 -0.00081 -0.00088 -0.00169 -2.65477 D34 0.56846 0.00000 -0.00080 -0.00076 -0.00156 0.56691 D35 1.60736 0.00000 -0.00078 -0.00080 -0.00158 1.60578 D36 -1.45428 0.00001 -0.00077 -0.00068 -0.00145 -1.45573 D37 1.10144 0.00000 -0.02111 -0.02438 -0.04550 1.05594 D38 -2.88816 -0.00001 -0.01410 -0.01690 -0.03098 -2.91914 D39 -0.00008 0.00000 -0.00024 -0.00006 -0.00030 -0.00039 D40 -3.09509 0.00000 0.00008 0.00000 0.00007 -3.09502 D41 3.09272 0.00000 0.00010 -0.00001 0.00009 3.09281 D42 -0.00229 -0.00001 0.00042 0.00004 0.00046 -0.00182 D43 -0.20662 0.00000 0.00012 -0.00017 -0.00004 -0.20666 D44 2.97529 0.00000 -0.00016 -0.00021 -0.00037 2.97492 D45 2.80566 0.00001 0.00708 0.00736 0.01442 2.82009 D46 0.20657 0.00000 0.00026 0.00026 0.00052 0.20709 D47 -0.37383 0.00001 0.00682 0.00731 0.01412 -0.35971 D48 -2.97292 0.00000 -0.00001 0.00022 0.00022 -2.97271 D49 -1.74139 0.00000 -0.00003 0.00041 0.00038 -1.74102 D50 2.41161 -0.00001 -0.00002 0.00036 0.00034 2.41196 D51 0.33013 0.00000 0.00004 0.00033 0.00038 0.33051 D52 -0.55283 0.00001 -0.00734 -0.00812 -0.01548 -0.56831 D53 1.74181 0.00000 -0.00017 -0.00041 -0.00057 1.74124 D54 1.57578 0.00001 -0.00720 -0.00810 -0.01531 1.56047 D55 -2.41276 0.00000 -0.00002 -0.00039 -0.00041 -2.41317 D56 -2.62542 0.00001 -0.00734 -0.00808 -0.01544 -2.64086 D57 -0.33078 0.00000 -0.00017 -0.00037 -0.00054 -0.33132 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.055238 0.001800 NO RMS Displacement 0.015163 0.001200 NO Predicted change in Energy=-4.081710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406672 1.317058 -0.061757 2 6 0 -2.709747 0.697883 1.233716 3 6 0 -2.438624 -0.599484 1.452710 4 6 0 -1.772037 -1.438259 0.386237 5 6 0 -2.113083 -0.948295 -1.034011 6 6 0 -2.104774 0.560846 -1.132218 7 1 0 -2.459199 2.400719 -0.144853 8 1 0 -3.141819 1.316961 2.016678 9 1 0 -2.633988 -1.050411 2.423444 10 1 0 -0.680679 -1.394585 0.534480 11 1 0 -1.413590 -1.387537 -1.754363 12 1 0 -1.924304 1.018437 -2.102943 13 1 0 -2.050749 -2.493473 0.492314 14 1 0 -3.115903 -1.307125 -1.323160 15 6 0 2.871528 1.284105 -0.356729 16 6 0 1.650809 0.756570 -0.346833 17 6 0 3.098625 -0.891280 0.022592 18 1 0 3.197594 -1.100902 1.102096 19 1 0 3.459928 -1.733403 -0.573795 20 8 0 3.837240 0.284370 -0.304173 21 8 0 1.728641 -0.632476 -0.287345 22 1 0 3.225690 2.299663 -0.434855 23 1 0 0.660934 1.181259 -0.411750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467475 0.000000 3 C 2.442901 1.343364 0.000000 4 C 2.862732 2.482060 1.511704 0.000000 5 C 2.482599 2.865046 2.532080 1.540610 0.000000 6 C 1.344949 2.445897 2.853011 2.532358 1.512355 7 H 1.088110 2.205193 3.399095 3.935988 3.482282 8 H 2.204616 1.087646 2.117854 3.482224 3.936545 9 H 3.439884 2.116063 1.088038 2.245796 3.497966 10 H 3.269183 2.997410 2.136751 1.102246 2.170511 11 H 3.341551 3.867507 3.457895 2.170996 1.095961 12 H 2.118560 3.442814 3.940160 3.500651 2.246394 13 H 3.867018 3.341962 2.158704 1.096544 2.172816 14 H 2.996746 3.274543 2.943623 2.178350 1.103638 15 C 5.286539 5.832992 5.917744 5.433779 5.503513 16 C 4.105919 4.638538 4.669122 4.131651 4.188754 17 C 5.932299 6.142430 5.726387 4.914750 5.318040 18 H 6.213605 6.176538 5.669330 5.032245 5.726214 19 H 6.632081 6.873364 6.339197 5.327497 5.646826 20 O 6.333376 6.737888 6.576801 5.908308 6.120332 21 O 4.577378 4.876758 4.516080 3.654825 3.926333 22 H 5.729592 6.370185 6.637200 6.294723 6.277795 23 H 3.090493 3.781891 4.031689 3.663060 3.552095 6 7 8 9 10 6 C 0.000000 7 H 2.117933 0.000000 8 H 3.400400 2.512512 0.000000 9 H 3.939409 4.305461 2.455158 0.000000 10 H 2.937624 4.246052 3.950519 2.738989 0.000000 11 H 2.158934 4.246729 4.951953 4.365444 2.403332 12 H 1.088240 2.455796 4.306128 5.027123 3.784874 13 H 3.459897 4.952366 4.246591 2.480295 1.756822 14 H 2.132641 3.945602 4.247472 3.786184 3.064113 15 C 5.088032 5.450538 6.464865 6.594697 4.537379 16 C 3.841815 4.431274 5.373035 5.412865 3.292418 17 C 5.524275 6.461788 6.913454 6.217095 3.846880 18 H 5.989046 6.768717 6.846216 5.979620 3.930577 19 H 6.044942 7.232635 7.719996 6.825374 4.299732 20 O 6.005800 6.644506 7.426969 7.148310 4.892221 21 O 4.102792 5.172870 5.729765 5.153211 2.657260 22 H 5.650102 5.693178 6.893540 7.329987 5.463223 23 H 2.924573 3.360587 4.514046 4.886224 3.054546 11 12 13 14 15 11 H 0.000000 12 H 2.484160 0.000000 13 H 2.583916 4.368622 0.000000 14 H 1.757918 2.726942 2.416179 0.000000 15 C 5.239588 5.110758 6.262570 6.595286 0.000000 16 C 3.996107 3.991733 4.996847 5.285225 1.329867 17 C 4.874825 5.778817 5.413290 6.372153 2.219856 18 H 5.431807 6.402945 5.464082 6.766435 2.814737 19 H 5.026384 6.237056 5.664084 6.632105 3.081994 20 O 5.698205 6.080281 6.558904 7.205373 1.390983 21 O 3.549066 4.400673 4.284270 4.999767 2.232552 22 H 6.071200 5.562958 7.188506 7.349409 1.078375 23 H 3.564403 3.093558 4.655557 4.613808 2.213669 16 17 18 19 20 16 C 0.000000 17 C 2.224422 0.000000 18 H 2.818180 1.104113 0.000000 19 H 3.086161 1.093338 1.810383 0.000000 20 O 2.237247 1.426353 2.075022 2.070379 0.000000 21 O 1.392496 1.428249 2.075522 2.071581 2.299365 22 H 2.206612 3.226070 3.731870 4.042252 2.110090 23 H 1.079087 3.228995 3.732912 4.044241 3.302258 21 22 23 21 O 0.000000 22 H 3.295506 0.000000 23 H 2.108344 2.798095 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 -2.378460 1.418714 0.027757 2 6 0 -2.817102 0.590193 1.156752 3 6 0 -2.607679 -0.736744 1.154356 4 6 0 -1.873581 -1.399095 0.010836 5 6 0 -2.068796 -0.644383 -1.317991 6 6 0 -2.004423 0.855466 -1.134884 7 1 0 -2.389316 2.500752 0.142039 8 1 0 -3.298900 1.076975 2.001672 9 1 0 -2.904366 -1.346273 2.005402 10 1 0 -0.799358 -1.434751 0.255210 11 1 0 -1.320874 -0.978519 -2.046068 12 1 0 -1.722353 1.472246 -1.985934 13 1 0 -2.193630 -2.441659 -0.103353 14 1 0 -3.051954 -0.896982 -1.751132 15 6 0 2.901101 1.189703 0.173622 16 6 0 1.668629 0.727538 -0.016016 17 6 0 3.024693 -1.026682 0.162471 18 1 0 3.018650 -1.432819 1.189156 19 1 0 3.412136 -1.763006 -0.546826 20 8 0 3.826321 0.152373 0.121190 21 8 0 1.697268 -0.651408 -0.207675 22 1 0 3.292474 2.184674 0.314163 23 1 0 0.702500 1.203375 -0.083858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1119005 0.4683852 0.4449730 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 570.9344064553 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002855 -0.001299 0.000138 Ang= -0.36 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=164757679. 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) = -500.532635758 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 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 0.000025543 0.000015486 -0.000014072 2 6 -0.000012547 -0.000038323 0.000004591 3 6 -0.000006590 0.000020569 0.000006150 4 6 0.000009308 0.000031122 -0.000002393 5 6 -0.000012345 0.000018202 0.000007425 6 6 0.000013733 -0.000012835 0.000016832 7 1 0.000000278 -0.000003394 0.000001222 8 1 0.000001633 0.000003942 0.000000059 9 1 -0.000000033 -0.000004539 -0.000003113 10 1 -0.000001920 -0.000025224 -0.000003559 11 1 -0.000003521 0.000004307 -0.000001738 12 1 -0.000011330 -0.000005406 -0.000007483 13 1 0.000004957 -0.000001361 0.000009733 14 1 -0.000003388 -0.000006822 -0.000010511 15 6 -0.000029625 0.000015481 0.000040376 16 6 -0.000020352 0.000002059 -0.000052401 17 6 0.000023896 0.000058091 -0.000022519 18 1 -0.000001441 0.000003529 -0.000001444 19 1 -0.000014437 -0.000000821 -0.000004543 20 8 -0.000010087 -0.000061591 0.000021984 21 8 0.000045584 -0.000009362 0.000010762 22 1 0.000007260 -0.000003875 -0.000014733 23 1 -0.000004578 0.000000765 0.000019372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061591 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056564 RMS 0.000009643 Search for a local minimum. Step number 56 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -5.10D-07 DEPred=-4.08D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.35D-02 DXMaxT set to 6.27D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00027 0.00113 0.00196 0.00244 Eigenvalues --- 0.00504 0.00726 0.01161 0.01566 0.01800 Eigenvalues --- 0.01913 0.02021 0.02275 0.02417 0.02902 Eigenvalues --- 0.03042 0.03403 0.04458 0.05015 0.05605 Eigenvalues --- 0.06072 0.06955 0.07369 0.07957 0.09551 Eigenvalues --- 0.09704 0.10362 0.11483 0.12386 0.13721 Eigenvalues --- 0.14971 0.15875 0.15929 0.15994 0.16119 Eigenvalues --- 0.18153 0.19825 0.21823 0.23599 0.25636 Eigenvalues --- 0.27583 0.29413 0.30632 0.31289 0.31623 Eigenvalues --- 0.32479 0.32892 0.33202 0.33538 0.34147 Eigenvalues --- 0.34716 0.35070 0.35103 0.35135 0.35164 Eigenvalues --- 0.36192 0.37558 0.39904 0.43874 0.45394 Eigenvalues --- 0.53849 0.55925 0.58251 Eigenvalue 1 is 8.47D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.53852 0.40850 -0.36003 -0.35907 -0.35569 A25 D52 D56 D54 D45 1 -0.21971 0.14922 0.14900 0.14898 -0.10832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.85080207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96035 -0.62030 -2.32462 3.21621 -1.23163 Iteration 1 RMS(Cart)= 0.00282654 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001398 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77312 0.00002 0.00003 0.00000 0.00004 2.77316 R2 2.54158 -0.00001 -0.00004 0.00003 -0.00001 2.54158 R3 2.05623 0.00000 -0.00001 0.00001 0.00000 2.05623 R4 2.53859 -0.00002 -0.00004 0.00000 -0.00003 2.53856 R5 2.05535 0.00000 0.00001 -0.00001 0.00000 2.05535 R6 2.85671 0.00000 -0.00003 0.00003 0.00001 2.85671 R7 2.05609 0.00000 0.00000 0.00001 0.00001 2.05610 R8 2.91133 0.00000 0.00003 -0.00002 0.00001 2.91134 R9 2.08294 -0.00001 0.00000 -0.00004 -0.00004 2.08291 R10 2.07217 0.00000 0.00000 -0.00001 0.00000 2.07216 R11 2.85794 -0.00002 -0.00009 0.00008 -0.00001 2.85793 R12 2.07107 0.00000 -0.00002 0.00002 0.00000 2.07106 R13 2.08557 0.00001 0.00002 -0.00004 -0.00002 2.08555 R14 2.05648 0.00000 0.00001 0.00000 0.00001 2.05649 R15 5.02149 0.00000 0.00569 -0.00447 0.00122 5.02271 R16 2.51308 0.00000 0.00001 -0.00002 0.00000 2.51308 R17 2.62858 0.00003 0.00004 -0.00006 -0.00001 2.62857 R18 2.03783 0.00000 -0.00001 0.00001 0.00000 2.03783 R19 2.63144 0.00000 0.00001 0.00003 0.00003 2.63147 R20 2.03918 0.00000 -0.00004 0.00005 0.00001 2.03919 R21 2.08647 0.00000 -0.00001 0.00006 0.00005 2.08653 R22 2.06611 0.00000 0.00002 -0.00001 0.00001 2.06612 R23 2.69542 -0.00006 -0.00012 -0.00003 -0.00015 2.69527 R24 2.69900 -0.00003 -0.00001 -0.00001 -0.00003 2.69897 A1 2.10801 -0.00001 -0.00001 0.00000 -0.00001 2.10800 A2 2.06878 0.00000 -0.00001 0.00003 0.00001 2.06879 A3 2.10600 0.00000 0.00002 -0.00002 0.00000 2.10600 A4 2.10565 0.00000 0.00004 -0.00006 -0.00002 2.10563 A5 2.06846 -0.00001 -0.00005 0.00005 0.00000 2.06846 A6 2.10892 0.00000 0.00001 0.00001 0.00002 2.10894 A7 2.10580 -0.00001 0.00001 0.00000 0.00001 2.10581 A8 2.10535 0.00001 0.00006 -0.00004 0.00002 2.10537 A9 2.06990 0.00000 -0.00006 0.00003 -0.00003 2.06987 A10 1.95658 0.00000 0.00025 -0.00019 0.00005 1.95663 A11 1.89624 0.00000 0.00024 -0.00022 0.00002 1.89626 A12 1.93223 0.00000 -0.00007 0.00004 -0.00003 1.93220 A13 1.90770 0.00000 -0.00026 0.00014 -0.00011 1.90759 A14 1.91661 0.00000 0.00001 0.00006 0.00006 1.91667 A15 1.85124 0.00000 -0.00019 0.00020 0.00001 1.85125 A16 1.95628 0.00000 0.00012 -0.00014 -0.00002 1.95625 A17 1.91471 0.00001 -0.00025 0.00017 -0.00007 1.91464 A18 1.91694 0.00000 0.00019 -0.00007 0.00012 1.91706 A19 1.93237 -0.00001 -0.00021 0.00012 -0.00009 1.93228 A20 1.88854 0.00001 0.00006 0.00000 0.00005 1.88859 A21 1.85191 0.00000 0.00010 -0.00009 0.00002 1.85193 A22 2.10383 0.00000 0.00019 -0.00009 0.00009 2.10392 A23 2.10687 0.00000 -0.00001 0.00000 -0.00001 2.10686 A24 2.06966 -0.00001 -0.00017 0.00008 -0.00009 2.06957 A25 2.62096 -0.00003 -0.01260 0.00894 -0.00366 2.61730 A26 1.93039 0.00000 -0.00002 0.00000 -0.00002 1.93037 A27 2.31255 0.00001 0.00007 -0.00006 0.00001 2.31256 A28 2.03934 -0.00001 -0.00006 0.00006 -0.00001 2.03933 A29 1.92273 -0.00002 0.00003 -0.00007 -0.00007 1.92266 A30 2.32605 0.00001 0.00006 -0.00007 0.00000 2.32605 A31 2.03357 0.00001 -0.00008 0.00014 0.00008 2.03365 A32 1.93635 0.00001 -0.00001 -0.00006 -0.00007 1.93627 A33 1.91140 -0.00001 0.00003 0.00000 0.00003 1.91142 A34 1.90980 0.00000 -0.00012 0.00019 0.00007 1.90987 A35 1.91640 0.00001 0.00009 -0.00003 0.00008 1.91648 A36 1.91577 -0.00002 -0.00008 0.00000 -0.00007 1.91571 A37 1.87302 0.00001 0.00010 -0.00011 -0.00004 1.87298 A38 1.81475 0.00000 0.00010 -0.00012 -0.00002 1.81473 A39 1.82206 -0.00003 -0.00137 0.00073 -0.00053 1.82153 A40 2.41980 0.00001 -0.00507 0.00330 -0.00173 2.41807 A41 1.81691 0.00002 0.00007 -0.00013 -0.00001 1.81690 D1 0.23165 0.00001 -0.00007 0.00005 -0.00001 0.23164 D2 -2.92859 0.00000 -0.00002 0.00003 0.00001 -2.92858 D3 -2.93993 0.00000 -0.00032 0.00015 -0.00017 -2.94010 D4 0.18302 0.00000 -0.00027 0.00013 -0.00015 0.18287 D5 0.03324 0.00000 -0.00044 0.00023 -0.00021 0.03303 D6 3.09303 -0.00001 -0.00038 0.00010 -0.00028 3.09275 D7 -3.07773 0.00000 -0.00018 0.00013 -0.00005 -3.07777 D8 -0.01794 0.00000 -0.00012 0.00000 -0.00011 -0.01805 D9 0.03687 0.00000 0.00001 0.00013 0.00014 0.03701 D10 3.10727 -0.00001 0.00023 -0.00017 0.00006 3.10734 D11 -3.08564 0.00000 -0.00004 0.00015 0.00012 -3.08552 D12 -0.01523 0.00000 0.00018 -0.00014 0.00004 -0.01520 D13 -0.51425 0.00000 0.00048 -0.00054 -0.00007 -0.51432 D14 1.59592 0.00000 0.00047 -0.00064 -0.00016 1.59576 D15 -2.66103 -0.00001 0.00034 -0.00050 -0.00016 -2.66119 D16 2.69711 0.00000 0.00026 -0.00025 0.00001 2.69712 D17 -1.47591 0.00000 0.00026 -0.00034 -0.00008 -1.47599 D18 0.55033 0.00000 0.00012 -0.00021 -0.00008 0.55025 D19 0.71737 0.00001 -0.00092 0.00075 -0.00017 0.71720 D20 2.87152 0.00000 -0.00129 0.00093 -0.00035 2.87117 D21 -1.38255 0.00000 -0.00120 0.00089 -0.00030 -1.38285 D22 -1.38618 0.00001 -0.00120 0.00105 -0.00014 -1.38632 D23 0.76798 0.00000 -0.00157 0.00124 -0.00033 0.76765 D24 2.79709 0.00000 -0.00148 0.00120 -0.00028 2.79681 D25 2.87293 0.00001 -0.00083 0.00070 -0.00012 2.87281 D26 -1.25609 0.00000 -0.00120 0.00089 -0.00031 -1.25640 D27 0.77302 0.00000 -0.00111 0.00084 -0.00026 0.77276 D28 -1.96609 0.00001 -0.01805 0.01407 -0.00398 -1.97007 D29 0.17393 0.00001 -0.01776 0.01378 -0.00398 0.16995 D30 2.23928 0.00001 -0.01799 0.01403 -0.00396 2.23532 D31 -0.51057 0.00000 0.00095 -0.00065 0.00030 -0.51027 D32 2.71111 0.00000 0.00088 -0.00052 0.00036 2.71147 D33 -2.65477 0.00000 0.00134 -0.00086 0.00048 -2.65429 D34 0.56691 0.00000 0.00127 -0.00073 0.00054 0.56744 D35 1.60578 0.00000 0.00130 -0.00083 0.00047 1.60625 D36 -1.45573 0.00001 0.00123 -0.00070 0.00054 -1.45519 D37 1.05594 -0.00001 0.02935 -0.02175 0.00763 1.06357 D38 -2.91914 0.00000 0.02050 -0.01616 0.00430 -2.91484 D39 -0.00039 0.00001 0.00018 0.00003 0.00021 -0.00017 D40 -3.09502 0.00000 -0.00017 0.00008 -0.00007 -3.09509 D41 3.09281 0.00000 -0.00012 -0.00005 -0.00017 3.09263 D42 -0.00182 -0.00002 -0.00046 0.00000 -0.00046 -0.00228 D43 -0.20666 -0.00001 0.00028 -0.00067 -0.00040 -0.20706 D44 2.97492 0.00000 0.00052 -0.00060 -0.00008 2.97484 D45 2.82009 0.00000 -0.00869 0.00580 -0.00286 2.81723 D46 0.20709 -0.00001 -0.00056 0.00063 0.00006 0.20715 D47 -0.35971 0.00001 -0.00841 0.00575 -0.00263 -0.36234 D48 -2.97271 0.00000 -0.00028 0.00058 0.00029 -2.97242 D49 -1.74102 0.00000 -0.00054 0.00089 0.00035 -1.74067 D50 2.41196 -0.00001 -0.00060 0.00097 0.00037 2.41233 D51 0.33051 0.00000 -0.00062 0.00105 0.00043 0.33094 D52 -0.56831 0.00001 0.01000 -0.00680 0.00321 -0.56510 D53 1.74124 0.00000 0.00074 -0.00099 -0.00026 1.74097 D54 1.56047 0.00000 0.00985 -0.00675 0.00312 1.56359 D55 -2.41317 -0.00001 0.00060 -0.00094 -0.00035 -2.41352 D56 -2.64086 0.00001 0.00998 -0.00685 0.00316 -2.63771 D57 -0.33132 0.00000 0.00072 -0.00104 -0.00031 -0.33163 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010784 0.001800 NO RMS Displacement 0.002827 0.001200 NO Predicted change in Energy=-1.116760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405943 1.316993 -0.062205 2 6 0 -2.711311 0.698431 1.233045 3 6 0 -2.440445 -0.598782 1.453159 4 6 0 -1.771663 -1.437972 0.388381 5 6 0 -2.110028 -0.948834 -1.032799 6 6 0 -2.102011 0.560258 -1.131716 7 1 0 -2.458586 2.400591 -0.146000 8 1 0 -3.144891 1.317852 2.014900 9 1 0 -2.637564 -1.049290 2.423737 10 1 0 -0.680610 -1.393961 0.538617 11 1 0 -1.408795 -1.388097 -1.751443 12 1 0 -1.920075 1.017353 -2.102409 13 1 0 -2.050333 -2.493187 0.494539 14 1 0 -3.112070 -1.308194 -1.323945 15 6 0 2.870532 1.284376 -0.355282 16 6 0 1.649661 0.757186 -0.346018 17 6 0 3.097248 -0.891871 0.018824 18 1 0 3.196780 -1.103830 1.097849 19 1 0 3.457928 -1.732891 -0.579502 20 8 0 3.835951 0.284201 -0.305872 21 8 0 1.727197 -0.632032 -0.289870 22 1 0 3.224978 2.299994 -0.431311 23 1 0 0.659871 1.182347 -0.409195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467494 0.000000 3 C 2.442890 1.343347 0.000000 4 C 2.862721 2.482058 1.511708 0.000000 5 C 2.482658 2.865148 2.532134 1.540617 0.000000 6 C 1.344945 2.445901 2.852980 2.532341 1.512352 7 H 1.088108 2.205218 3.399100 3.935988 3.482320 8 H 2.204633 1.087645 2.117849 3.482224 3.936658 9 H 3.439891 2.116061 1.088041 2.245780 3.498003 10 H 3.269102 2.997345 2.136753 1.102227 2.170419 11 H 3.341458 3.867469 3.457860 2.170947 1.095960 12 H 2.118557 3.442821 3.940145 3.500669 2.246338 13 H 3.867026 3.341961 2.158682 1.096542 2.172867 14 H 2.997033 3.274958 2.943918 2.178439 1.103627 15 C 5.284709 5.832931 5.918042 5.432697 5.500203 16 C 4.103884 4.638423 4.669546 4.130802 4.185384 17 C 5.930494 6.143513 5.727936 4.913359 5.312709 18 H 6.212618 6.178347 5.670946 5.029953 5.720656 19 H 6.629809 6.874311 6.341034 5.326574 5.641130 20 O 6.331451 6.738434 6.577765 5.907047 6.115837 21 O 4.575301 4.877474 4.517576 3.653983 3.921301 22 H 5.727985 6.369821 6.637104 6.293704 6.275266 23 H 3.088325 3.781005 4.031469 3.662589 3.550092 6 7 8 9 10 6 C 0.000000 7 H 2.117925 0.000000 8 H 3.400402 2.512535 0.000000 9 H 3.939379 4.305493 2.455176 0.000000 10 H 2.937578 4.246001 3.950445 2.739004 0.000000 11 H 2.158865 4.246606 4.951922 4.365409 2.403052 12 H 1.088247 2.455784 4.306124 5.027106 3.784933 13 H 3.459899 4.952376 4.246595 2.480218 1.756810 14 H 2.132671 3.945844 4.247950 3.786464 3.064064 15 C 5.084622 5.448783 6.465617 6.596064 4.536866 16 C 3.838117 4.429276 5.373640 5.414351 3.292443 17 C 5.519484 6.460245 6.916031 6.220648 3.846361 18 H 5.984759 6.768405 6.849987 5.983355 3.928241 19 H 6.039568 7.230403 7.722381 6.829478 4.300297 20 O 6.001468 6.642730 7.428767 7.150899 4.891698 21 O 4.097937 5.170907 5.731601 5.156444 2.657906 22 H 5.647482 5.691610 6.893750 7.330649 5.462571 23 H 2.921818 3.358298 4.513404 4.886593 3.054931 11 12 13 14 15 11 H 0.000000 12 H 2.484104 0.000000 13 H 2.584034 4.368637 0.000000 14 H 1.757921 2.726724 2.416273 0.000000 15 C 5.234884 5.106238 6.261557 6.591756 0.000000 16 C 3.991443 3.986930 4.996141 5.281687 1.329865 17 C 4.866673 5.772199 5.411849 6.366473 2.219776 18 H 5.423154 6.397130 5.461364 6.760802 2.814526 19 H 5.017700 6.229446 5.663263 6.625664 3.082078 20 O 5.691539 6.074281 6.557658 7.200499 1.390980 21 O 3.541507 4.394127 4.283565 4.994498 2.232512 22 H 6.067670 5.559614 7.187537 7.346700 1.078375 23 H 3.562048 3.090358 4.655265 4.611627 2.213671 16 17 18 19 20 16 C 0.000000 17 C 2.224411 0.000000 18 H 2.818104 1.104142 0.000000 19 H 3.086232 1.093342 1.810364 0.000000 20 O 2.237228 1.426273 2.074994 2.070370 0.000000 21 O 1.392512 1.428232 2.075581 2.071522 2.299257 22 H 2.206616 3.225979 3.731641 4.042325 2.110082 23 H 1.079091 3.228991 3.732787 4.044346 3.302246 21 22 23 21 O 0.000000 22 H 3.295471 0.000000 23 H 2.108410 2.798106 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 -2.377393 1.418811 0.023669 2 6 0 -2.819037 0.593066 1.153552 3 6 0 -2.610072 -0.733928 1.154725 4 6 0 -1.873309 -1.399165 0.014593 5 6 0 -2.064920 -0.647549 -1.316519 6 6 0 -2.000765 0.852708 -1.136742 7 1 0 -2.388286 2.501120 0.135332 8 1 0 -3.302704 1.081979 1.996168 9 1 0 -2.909051 -1.341411 2.006435 10 1 0 -0.799714 -1.434487 0.261677 11 1 0 -1.315002 -0.983435 -2.041732 12 1 0 -1.716682 1.467403 -1.988639 13 1 0 -2.193337 -2.441919 -0.097874 14 1 0 -3.046890 -0.901032 -1.751806 15 6 0 2.900180 1.189711 0.174954 16 6 0 1.667705 0.727772 -0.015196 17 6 0 3.023671 -1.026592 0.162483 18 1 0 3.017496 -1.433158 1.189028 19 1 0 3.411083 -1.762733 -0.547028 20 8 0 3.825330 0.152364 0.121730 21 8 0 1.696356 -0.651067 -0.207738 22 1 0 3.291639 2.184568 0.316072 23 1 0 0.701596 1.203712 -0.082672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1127989 0.4686613 0.4451922 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 571.0047634083 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000881 0.000233 0.000027 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532635709 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0094 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 0.000011108 0.000007700 -0.000004730 2 6 -0.000005641 -0.000020214 -0.000006994 3 6 0.000004267 0.000004740 0.000014673 4 6 -0.000008459 0.000032062 -0.000002311 5 6 0.000004319 0.000021025 0.000011685 6 6 0.000001333 -0.000013215 0.000001387 7 1 -0.000000815 -0.000001860 0.000001774 8 1 -0.000001626 0.000003785 -0.000000374 9 1 -0.000001923 -0.000002230 -0.000004288 10 1 0.000005804 -0.000025634 -0.000003382 11 1 -0.000004037 0.000003199 -0.000001063 12 1 -0.000005236 -0.000003142 -0.000002158 13 1 0.000005194 -0.000003366 0.000004935 14 1 -0.000009337 -0.000006340 -0.000006539 15 6 -0.000027554 0.000025539 0.000017224 16 6 -0.000007925 0.000001841 -0.000029828 17 6 0.000017338 0.000022624 -0.000017538 18 1 -0.000011864 0.000010955 -0.000010506 19 1 -0.000008625 0.000006544 -0.000006047 20 8 0.000021394 -0.000042087 0.000024818 21 8 0.000016326 -0.000009543 0.000016207 22 1 0.000006464 -0.000002932 -0.000010733 23 1 -0.000000504 -0.000009449 0.000013791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042087 RMS 0.000013246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032858 RMS 0.000006908 Search for a local minimum. Step number 57 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 4.94D-08 DEPred=-1.12D-07 R=-4.43D-01 Trust test=-4.43D-01 RLast= 1.38D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00040 0.00174 0.00229 0.00353 Eigenvalues --- 0.00487 0.00758 0.01154 0.01535 0.01749 Eigenvalues --- 0.01990 0.02150 0.02227 0.02415 0.02629 Eigenvalues --- 0.02864 0.03288 0.04214 0.04699 0.05622 Eigenvalues --- 0.06385 0.06676 0.07175 0.07852 0.09272 Eigenvalues --- 0.09649 0.11093 0.11500 0.12410 0.12814 Eigenvalues --- 0.15362 0.15888 0.15902 0.16002 0.16066 Eigenvalues --- 0.18510 0.20037 0.21699 0.22671 0.26211 Eigenvalues --- 0.28003 0.29759 0.31078 0.31488 0.31968 Eigenvalues --- 0.32227 0.32909 0.32946 0.33619 0.34200 Eigenvalues --- 0.34893 0.35075 0.35105 0.35126 0.35158 Eigenvalues --- 0.36426 0.37436 0.38514 0.43047 0.47520 Eigenvalues --- 0.53774 0.55141 0.58011 Eigenvalue 1 is 7.05D-09 Eigenvector: D37 D38 D28 D30 D29 1 0.54058 0.38486 -0.34273 -0.34263 -0.33849 A25 D52 D56 D54 D45 1 -0.20892 0.17547 0.17545 0.17507 -0.15715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.29298281D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67721 0.22979 -0.10922 -0.61972 -0.17806 Iteration 1 RMS(Cart)= 0.01653906 RMS(Int)= 0.00017151 Iteration 2 RMS(Cart)= 0.00065409 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77316 0.00000 -0.00002 0.00006 0.00004 2.77320 R2 2.54158 0.00000 0.00002 -0.00002 0.00000 2.54157 R3 2.05623 0.00000 0.00000 -0.00001 -0.00001 2.05622 R4 2.53856 -0.00001 0.00001 0.00000 0.00001 2.53857 R5 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85671 0.00000 0.00000 0.00005 0.00005 2.85677 R7 2.05610 0.00000 -0.00001 0.00000 -0.00001 2.05609 R8 2.91134 0.00000 -0.00001 -0.00010 -0.00011 2.91123 R9 2.08291 0.00001 0.00001 0.00002 0.00003 2.08294 R10 2.07216 0.00000 0.00000 0.00003 0.00003 2.07219 R11 2.85793 -0.00002 -0.00002 -0.00003 -0.00005 2.85788 R12 2.07106 0.00000 0.00002 0.00002 0.00005 2.07111 R13 2.08555 0.00001 0.00002 0.00006 0.00008 2.08564 R14 2.05649 0.00000 0.00000 -0.00001 -0.00001 2.05647 R15 5.02271 0.00000 -0.00417 -0.00356 -0.00772 5.01499 R16 2.51308 0.00001 0.00000 0.00003 0.00002 2.51310 R17 2.62857 0.00003 0.00001 0.00021 0.00020 2.62877 R18 2.03783 0.00000 0.00001 0.00000 0.00001 2.03784 R19 2.63147 -0.00001 0.00000 -0.00003 -0.00001 2.63145 R20 2.03919 0.00000 0.00002 -0.00002 0.00000 2.03919 R21 2.08653 -0.00001 0.00000 0.00003 0.00003 2.08655 R22 2.06612 0.00000 -0.00004 -0.00005 -0.00010 2.06602 R23 2.69527 -0.00003 0.00005 -0.00018 -0.00014 2.69513 R24 2.69897 -0.00001 -0.00003 -0.00006 -0.00007 2.69889 A1 2.10800 0.00000 -0.00001 -0.00008 -0.00009 2.10791 A2 2.06879 0.00000 0.00003 0.00000 0.00003 2.06883 A3 2.10600 0.00000 -0.00002 0.00008 0.00006 2.10605 A4 2.10563 0.00001 -0.00001 0.00001 0.00000 2.10563 A5 2.06846 -0.00001 0.00000 -0.00009 -0.00009 2.06837 A6 2.10894 0.00000 0.00001 0.00008 0.00009 2.10902 A7 2.10581 -0.00001 -0.00007 -0.00006 -0.00014 2.10568 A8 2.10537 0.00001 0.00000 0.00008 0.00008 2.10545 A9 2.06987 0.00000 0.00007 0.00000 0.00007 2.06994 A10 1.95663 0.00000 -0.00017 -0.00025 -0.00041 1.95622 A11 1.89626 0.00000 -0.00012 0.00004 -0.00008 1.89618 A12 1.93220 0.00000 0.00004 -0.00009 -0.00006 1.93214 A13 1.90759 0.00001 0.00017 0.00050 0.00066 1.90825 A14 1.91667 0.00000 0.00002 -0.00004 -0.00002 1.91665 A15 1.85125 -0.00001 0.00008 -0.00014 -0.00006 1.85119 A16 1.95625 0.00001 -0.00010 -0.00001 -0.00011 1.95614 A17 1.91464 0.00000 0.00014 0.00029 0.00043 1.91507 A18 1.91706 0.00000 -0.00003 -0.00024 -0.00028 1.91678 A19 1.93228 -0.00001 0.00011 0.00013 0.00024 1.93251 A20 1.88859 0.00000 0.00001 0.00001 0.00003 1.88862 A21 1.85193 0.00000 -0.00014 -0.00019 -0.00033 1.85160 A22 2.10392 0.00000 -0.00012 -0.00016 -0.00028 2.10364 A23 2.10686 0.00000 0.00001 0.00010 0.00011 2.10697 A24 2.06957 0.00000 0.00010 0.00005 0.00015 2.06972 A25 2.61730 0.00001 0.00922 0.01015 0.01937 2.63667 A26 1.93037 0.00000 -0.00001 -0.00006 -0.00007 1.93030 A27 2.31256 0.00001 -0.00003 0.00019 0.00017 2.31273 A28 2.03933 -0.00001 0.00004 -0.00015 -0.00011 2.03922 A29 1.92266 0.00000 -0.00002 -0.00003 -0.00001 1.92265 A30 2.32605 0.00001 -0.00001 0.00009 0.00007 2.32612 A31 2.03365 -0.00001 0.00002 -0.00005 -0.00005 2.03360 A32 1.93627 0.00001 0.00010 0.00002 0.00012 1.93639 A33 1.91142 -0.00001 -0.00002 0.00010 0.00008 1.91151 A34 1.90987 -0.00002 0.00000 -0.00015 -0.00015 1.90972 A35 1.91648 0.00000 -0.00002 -0.00001 -0.00005 1.91643 A36 1.91571 -0.00001 -0.00002 0.00000 -0.00003 1.91568 A37 1.87298 0.00002 -0.00005 0.00005 0.00003 1.87301 A38 1.81473 -0.00001 -0.00012 -0.00012 -0.00025 1.81449 A39 1.82153 -0.00001 0.00078 0.00001 0.00066 1.82219 A40 2.41807 0.00001 0.00403 0.00688 0.01089 2.42895 A41 1.81690 0.00000 -0.00009 -0.00006 -0.00019 1.81671 D1 0.23164 0.00000 0.00023 0.00045 0.00068 0.23232 D2 -2.92858 0.00000 0.00010 0.00030 0.00040 -2.92818 D3 -2.94010 0.00000 0.00017 0.00045 0.00062 -2.93948 D4 0.18287 0.00000 0.00004 0.00030 0.00033 0.18320 D5 0.03303 0.00000 0.00008 0.00010 0.00018 0.03321 D6 3.09275 -0.00001 -0.00013 -0.00008 -0.00020 3.09255 D7 -3.07777 0.00000 0.00014 0.00011 0.00025 -3.07753 D8 -0.01805 0.00000 -0.00007 -0.00007 -0.00014 -0.01819 D9 0.03701 0.00000 0.00000 -0.00033 -0.00032 0.03669 D10 3.10734 0.00000 -0.00007 -0.00001 -0.00008 3.10725 D11 -3.08552 0.00000 0.00014 -0.00017 -0.00003 -3.08555 D12 -0.01520 0.00000 0.00007 0.00015 0.00021 -0.01498 D13 -0.51432 0.00000 -0.00046 -0.00027 -0.00073 -0.51505 D14 1.59576 0.00001 -0.00044 0.00023 -0.00021 1.59554 D15 -2.66119 0.00000 -0.00040 0.00003 -0.00036 -2.66155 D16 2.69712 0.00000 -0.00039 -0.00057 -0.00097 2.69615 D17 -1.47599 0.00001 -0.00037 -0.00008 -0.00045 -1.47644 D18 0.55025 0.00000 -0.00033 -0.00027 -0.00060 0.54965 D19 0.71720 0.00001 0.00073 0.00081 0.00154 0.71874 D20 2.87117 0.00000 0.00090 0.00117 0.00208 2.87325 D21 -1.38285 0.00000 0.00080 0.00097 0.00177 -1.38109 D22 -1.38632 0.00000 0.00088 0.00058 0.00146 -1.38486 D23 0.76765 0.00000 0.00105 0.00094 0.00200 0.76965 D24 2.79681 0.00000 0.00095 0.00074 0.00168 2.79850 D25 2.87281 0.00000 0.00067 0.00049 0.00116 2.87397 D26 -1.25640 0.00000 0.00085 0.00085 0.00170 -1.25470 D27 0.77276 0.00000 0.00074 0.00065 0.00139 0.77415 D28 -1.97007 0.00000 0.01578 0.01684 0.03263 -1.93745 D29 0.16995 0.00000 0.01561 0.01687 0.03248 0.20244 D30 2.23532 0.00001 0.01576 0.01700 0.03276 2.26809 D31 -0.51027 0.00000 -0.00056 -0.00075 -0.00131 -0.51158 D32 2.71147 0.00000 -0.00035 -0.00058 -0.00093 2.71054 D33 -2.65429 0.00000 -0.00075 -0.00122 -0.00196 -2.65626 D34 0.56744 0.00000 -0.00054 -0.00104 -0.00159 0.56586 D35 1.60625 0.00000 -0.00065 -0.00106 -0.00171 1.60454 D36 -1.45519 0.00000 -0.00045 -0.00089 -0.00133 -1.45653 D37 1.06357 0.00000 -0.02414 -0.02812 -0.05229 1.01128 D38 -2.91484 0.00000 -0.01750 -0.01883 -0.03630 -2.95114 D39 -0.00017 0.00000 0.00001 0.00012 0.00013 -0.00005 D40 -3.09509 -0.00001 0.00000 -0.00015 -0.00017 -3.09526 D41 3.09263 0.00000 -0.00004 -0.00028 -0.00032 3.09231 D42 -0.00228 -0.00001 -0.00006 -0.00055 -0.00061 -0.00290 D43 -0.20706 0.00000 -0.00043 -0.00041 -0.00084 -0.20790 D44 2.97484 0.00001 -0.00038 -0.00009 -0.00048 2.97437 D45 2.81723 0.00000 0.00664 0.00973 0.01633 2.83356 D46 0.20715 -0.00001 0.00042 0.00022 0.00064 0.20779 D47 -0.36234 0.00000 0.00665 0.00996 0.01657 -0.34577 D48 -2.97242 0.00000 0.00043 0.00044 0.00088 -2.97153 D49 -1.74067 0.00001 0.00073 0.00065 0.00137 -1.73929 D50 2.41233 -0.00001 0.00063 0.00058 0.00120 2.41354 D51 0.33094 -0.00001 0.00069 0.00056 0.00125 0.33219 D52 -0.56510 0.00000 -0.00761 -0.00972 -0.01735 -0.58245 D53 1.74097 0.00000 -0.00074 -0.00044 -0.00116 1.73981 D54 1.56359 0.00000 -0.00749 -0.00980 -0.01732 1.54627 D55 -2.41352 0.00000 -0.00062 -0.00052 -0.00113 -2.41465 D56 -2.63771 0.00001 -0.00755 -0.00979 -0.01738 -2.65509 D57 -0.33163 0.00000 -0.00069 -0.00051 -0.00120 -0.33283 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.062315 0.001800 NO RMS Displacement 0.016823 0.001200 NO Predicted change in Energy=-5.269497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400692 1.317568 -0.060360 2 6 0 -2.694696 0.696726 1.236452 3 6 0 -2.427477 -0.602355 1.449940 4 6 0 -1.774714 -1.441548 0.375231 5 6 0 -2.128047 -0.946898 -1.040325 6 6 0 -2.112835 0.562360 -1.135380 7 1 0 -2.448623 2.401662 -0.140424 8 1 0 -3.116517 1.316056 2.024786 9 1 0 -2.615919 -1.054769 2.421349 10 1 0 -0.681818 -1.402796 0.513142 11 1 0 -1.438838 -1.388385 -1.769203 12 1 0 -1.939606 1.021187 -2.106840 13 1 0 -2.056827 -2.495821 0.481800 14 1 0 -3.135786 -1.299919 -1.319481 15 6 0 2.868118 1.284262 -0.360836 16 6 0 1.649574 0.751744 -0.348767 17 6 0 3.103310 -0.886139 0.039937 18 1 0 3.200175 -1.083916 1.121909 19 1 0 3.469574 -1.733013 -0.546526 20 8 0 3.837841 0.288906 -0.297380 21 8 0 1.733153 -0.636360 -0.276314 22 1 0 3.218429 2.300432 -0.447915 23 1 0 0.658043 1.171657 -0.419314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467516 0.000000 3 C 2.442914 1.343352 0.000000 4 C 2.862570 2.481992 1.511736 0.000000 5 C 2.482432 2.864664 2.531756 1.540558 0.000000 6 C 1.344942 2.445854 2.852971 2.532177 1.512325 7 H 1.088103 2.205254 3.399092 3.935774 3.482161 8 H 2.204595 1.087646 2.117906 3.482219 3.936107 9 H 3.439939 2.116109 1.088036 2.245846 3.497547 10 H 3.268610 2.997140 2.136732 1.102244 2.170871 11 H 3.341779 3.867664 3.458053 2.171229 1.095985 12 H 2.118613 3.442824 3.940126 3.500419 2.246402 13 H 3.867055 3.341965 2.158678 1.096557 2.172809 14 H 2.996162 3.273216 2.942446 2.178216 1.103671 15 C 5.277477 5.817339 5.906062 5.433942 5.513751 16 C 4.099755 4.624784 4.657390 4.130430 4.199292 17 C 5.929623 6.128131 5.714740 4.920978 5.342074 18 H 6.207624 6.159003 5.657736 5.043307 5.751867 19 H 6.633433 6.861551 6.327676 5.332649 5.674080 20 O 6.327213 6.722574 6.565187 5.911653 6.137670 21 O 4.577461 4.865330 4.504659 3.657591 3.948292 22 H 5.717582 6.354055 6.626030 6.293763 6.283383 23 H 3.083180 3.769348 4.020157 3.657656 3.554747 6 7 8 9 10 6 C 0.000000 7 H 2.117953 0.000000 8 H 3.400307 2.512520 0.000000 9 H 3.939355 4.305529 2.455335 0.000000 10 H 2.937222 4.245310 3.950314 2.739183 0.000000 11 H 2.159030 4.247005 4.952066 4.365495 2.404659 12 H 1.088239 2.455932 4.306089 5.027075 3.784446 13 H 3.459896 4.952374 4.246664 2.480134 1.756797 14 H 2.132699 3.945133 4.245918 3.784728 3.064482 15 C 5.092245 5.437362 6.442675 6.579231 4.537198 16 C 3.848422 4.422766 5.354234 5.397357 3.289426 17 C 5.539648 6.454931 6.890249 6.197511 3.849423 18 H 6.002804 6.756601 6.817305 5.959559 3.942354 19 H 6.064552 7.230873 7.699679 6.804522 4.297208 20 O 6.015610 6.633853 7.403417 7.130776 4.893477 21 O 4.119048 5.170619 5.711943 5.134869 2.653818 22 H 5.649414 5.676291 6.871301 7.316397 5.463465 23 H 2.926049 3.352919 4.499086 4.872901 3.048362 11 12 13 14 15 11 H 0.000000 12 H 2.484111 0.000000 13 H 2.583668 4.368541 0.000000 14 H 1.757757 2.727327 2.416392 0.000000 15 C 5.260838 5.121714 6.265313 6.606350 0.000000 16 C 4.016974 4.005700 4.997393 5.296346 1.329876 17 C 4.914911 5.803237 5.423407 6.398872 2.219589 18 H 5.474639 6.424455 5.480811 6.793485 2.813727 19 H 5.070130 6.267331 5.672781 6.664519 3.082236 20 O 5.729128 6.098301 6.565740 7.224993 1.391086 21 O 3.585497 4.425771 4.289089 5.023453 2.232505 22 H 6.086321 5.567209 7.190044 7.355148 1.078379 23 H 3.573924 3.101317 4.651121 4.616506 2.213714 16 17 18 19 20 16 C 0.000000 17 C 2.224208 0.000000 18 H 2.817251 1.104156 0.000000 19 H 3.086346 1.093291 1.810408 0.000000 20 O 2.237269 1.426201 2.075003 2.070230 0.000000 21 O 1.392505 1.428193 2.075448 2.071429 2.299189 22 H 2.206710 3.225754 3.730749 4.042459 2.110111 23 H 1.079091 3.228741 3.731677 4.044503 3.302307 21 22 23 21 O 0.000000 22 H 3.295488 0.000000 23 H 2.108374 2.798307 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 -2.372868 1.419493 0.043219 2 6 0 -2.799348 0.583076 1.171104 3 6 0 -2.593747 -0.744356 1.155333 4 6 0 -1.876451 -1.399326 -0.003047 5 6 0 -2.088103 -0.633552 -1.322939 6 6 0 -2.016157 0.864535 -1.128808 7 1 0 -2.378754 2.500584 0.166410 8 1 0 -3.268635 1.064463 2.026095 9 1 0 -2.881157 -1.360015 2.005147 10 1 0 -0.799201 -1.439468 0.226871 11 1 0 -1.352107 -0.964320 -2.064617 12 1 0 -1.743683 1.487228 -1.978676 13 1 0 -2.200533 -2.440224 -0.121109 14 1 0 -3.078262 -0.879635 -1.743794 15 6 0 2.898184 1.189546 0.165247 16 6 0 1.666817 0.723257 -0.021517 17 6 0 3.027484 -1.026274 0.165114 18 1 0 3.022602 -1.426320 1.194239 19 1 0 3.416432 -1.765853 -0.539886 20 8 0 3.826134 0.154338 0.116513 21 8 0 1.699103 -0.656475 -0.206895 22 1 0 3.287231 2.186148 0.300631 23 1 0 0.699301 1.196113 -0.090489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1066016 0.4684905 0.4452258 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 570.8846909370 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003418 -0.001447 0.000083 Ang= -0.43 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=164757679. 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) = -500.532636366 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 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 0.000000121 -0.000002520 0.000011734 2 6 0.000007677 0.000006514 0.000001070 3 6 0.000002177 0.000002923 -0.000004190 4 6 -0.000017307 -0.000007988 0.000023270 5 6 -0.000017933 -0.000013508 -0.000015358 6 6 0.000001220 -0.000008598 -0.000014863 7 1 -0.000000803 0.000000912 0.000001417 8 1 -0.000003390 -0.000004273 0.000003784 9 1 0.000005125 0.000003996 -0.000001621 10 1 0.000004947 -0.000007807 -0.000003334 11 1 0.000002768 0.000006243 0.000006447 12 1 0.000004276 0.000001721 0.000000631 13 1 0.000000963 0.000005136 -0.000001245 14 1 0.000004222 0.000008554 -0.000001271 15 6 0.000016835 0.000009533 -0.000000154 16 6 -0.000023179 -0.000023024 -0.000016237 17 6 0.000009735 -0.000019509 -0.000011080 18 1 0.000002062 0.000012130 -0.000008782 19 1 -0.000000275 -0.000017377 -0.000011566 20 8 -0.000025650 0.000004082 0.000037674 21 8 0.000040582 0.000025964 0.000005695 22 1 -0.000008102 -0.000001511 -0.000005731 23 1 -0.000006071 0.000018407 0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040582 RMS 0.000012362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022000 RMS 0.000007100 Search for a local minimum. Step number 58 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -6.57D-07 DEPred=-5.27D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.64D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00022 0.00163 0.00219 0.00346 Eigenvalues --- 0.00517 0.00737 0.01010 0.01358 0.01685 Eigenvalues --- 0.01905 0.02002 0.02161 0.02256 0.02447 Eigenvalues --- 0.02962 0.03477 0.04131 0.04802 0.05585 Eigenvalues --- 0.06471 0.06845 0.07420 0.07901 0.09083 Eigenvalues --- 0.09609 0.10724 0.11360 0.12259 0.12581 Eigenvalues --- 0.15450 0.15883 0.15943 0.15997 0.16158 Eigenvalues --- 0.18331 0.20249 0.21639 0.23328 0.27011 Eigenvalues --- 0.27580 0.29751 0.29994 0.31399 0.31911 Eigenvalues --- 0.32335 0.32702 0.33024 0.33465 0.34220 Eigenvalues --- 0.34756 0.35070 0.35105 0.35119 0.35154 Eigenvalues --- 0.35773 0.37418 0.37526 0.39372 0.44263 Eigenvalues --- 0.54026 0.54751 0.55935 Eigenvalue 1 is 1.57D-07 Eigenvector: D37 D38 D28 D30 D29 1 0.52496 0.42074 -0.36885 -0.36697 -0.36326 A25 R15 D52 D56 D54 1 -0.22674 0.13784 0.13419 0.13285 0.13258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.55362229D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62275 0.15917 0.60521 0.49837 -0.88550 Iteration 1 RMS(Cart)= 0.00200345 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 0.00000 -0.00004 -0.00005 -0.00009 2.77311 R2 2.54157 0.00001 0.00000 0.00005 0.00005 2.54162 R3 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 R4 2.53857 0.00000 0.00001 0.00002 0.00002 2.53859 R5 2.05535 0.00000 0.00001 0.00000 0.00000 2.05536 R6 2.85677 0.00000 -0.00004 -0.00001 -0.00004 2.85672 R7 2.05609 0.00000 0.00000 -0.00001 -0.00001 2.05608 R8 2.91123 0.00001 0.00004 0.00002 0.00006 2.91130 R9 2.08294 0.00001 -0.00001 0.00003 0.00002 2.08296 R10 2.07219 -0.00001 0.00000 -0.00002 -0.00002 2.07217 R11 2.85788 0.00000 -0.00002 0.00001 -0.00001 2.85787 R12 2.07111 0.00000 -0.00002 0.00002 0.00000 2.07111 R13 2.08564 -0.00001 0.00000 -0.00001 -0.00001 2.08562 R14 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R15 5.01499 0.00001 0.00147 -0.00235 -0.00088 5.01411 R16 2.51310 0.00000 -0.00002 -0.00002 -0.00004 2.51306 R17 2.62877 0.00000 -0.00001 -0.00012 -0.00012 2.62865 R18 2.03784 0.00000 0.00001 0.00000 0.00000 2.03784 R19 2.63145 0.00000 -0.00001 0.00001 -0.00001 2.63144 R20 2.03919 0.00001 -0.00001 0.00004 0.00003 2.03922 R21 2.08655 -0.00001 -0.00008 0.00000 -0.00008 2.08647 R22 2.06602 0.00002 -0.00001 0.00001 0.00001 2.06603 R23 2.69513 -0.00001 0.00016 0.00011 0.00026 2.69539 R24 2.69889 -0.00001 0.00004 0.00004 0.00007 2.69896 A1 2.10791 0.00000 0.00003 0.00002 0.00005 2.10796 A2 2.06883 0.00000 -0.00001 0.00003 0.00002 2.06885 A3 2.10605 0.00000 -0.00002 -0.00005 -0.00008 2.10598 A4 2.10563 0.00000 0.00003 -0.00002 0.00001 2.10564 A5 2.06837 0.00001 0.00001 0.00004 0.00005 2.06842 A6 2.10902 0.00000 -0.00004 -0.00002 -0.00006 2.10896 A7 2.10568 0.00000 0.00000 -0.00002 -0.00002 2.10566 A8 2.10545 0.00000 -0.00003 -0.00005 -0.00008 2.10536 A9 2.06994 0.00000 0.00003 0.00006 0.00009 2.07002 A10 1.95622 0.00000 0.00016 -0.00011 0.00005 1.95627 A11 1.89618 -0.00001 0.00007 -0.00021 -0.00014 1.89604 A12 1.93214 0.00000 0.00003 0.00008 0.00011 1.93225 A13 1.90825 0.00000 -0.00025 0.00009 -0.00016 1.90810 A14 1.91665 0.00000 -0.00002 0.00003 0.00001 1.91666 A15 1.85119 0.00001 0.00000 0.00013 0.00013 1.85131 A16 1.95614 -0.00001 0.00006 -0.00008 -0.00002 1.95613 A17 1.91507 0.00000 -0.00016 0.00008 -0.00009 1.91498 A18 1.91678 0.00001 0.00010 0.00001 0.00010 1.91689 A19 1.93251 0.00000 -0.00006 0.00009 0.00003 1.93255 A20 1.88862 0.00000 -0.00001 -0.00001 -0.00002 1.88860 A21 1.85160 0.00000 0.00008 -0.00009 -0.00001 1.85159 A22 2.10364 0.00000 0.00007 -0.00008 0.00000 2.10364 A23 2.10697 0.00000 -0.00005 -0.00003 -0.00007 2.10690 A24 2.06972 0.00000 -0.00002 0.00010 0.00008 2.06979 A25 2.63667 0.00000 -0.00619 0.00785 0.00166 2.63833 A26 1.93030 0.00000 0.00004 0.00001 0.00006 1.93036 A27 2.31273 0.00000 -0.00008 -0.00009 -0.00017 2.31255 A28 2.03922 0.00001 0.00005 0.00009 0.00013 2.03935 A29 1.92265 -0.00001 0.00002 0.00005 0.00006 1.92271 A30 2.32612 -0.00001 0.00004 -0.00009 -0.00005 2.32607 A31 2.03360 0.00002 -0.00007 0.00004 -0.00002 2.03358 A32 1.93639 0.00000 0.00009 0.00003 0.00012 1.93651 A33 1.91151 -0.00001 -0.00006 -0.00007 -0.00014 1.91137 A34 1.90972 0.00000 -0.00003 0.00010 0.00008 1.90980 A35 1.91643 0.00002 -0.00001 -0.00004 -0.00004 1.91639 A36 1.91568 0.00000 0.00003 -0.00002 0.00001 1.91569 A37 1.87301 -0.00002 -0.00002 -0.00001 -0.00004 1.87297 A38 1.81449 0.00002 0.00004 0.00000 0.00005 1.81453 A39 1.82219 -0.00002 0.00018 0.00080 0.00104 1.82323 A40 2.42895 0.00000 -0.00452 0.00318 -0.00133 2.42762 A41 1.81671 0.00002 0.00008 -0.00006 0.00004 1.81675 D1 0.23232 0.00000 -0.00016 -0.00003 -0.00020 0.23213 D2 -2.92818 0.00000 -0.00014 0.00000 -0.00015 -2.92833 D3 -2.93948 0.00000 -0.00024 0.00002 -0.00022 -2.93970 D4 0.18320 0.00000 -0.00022 0.00005 -0.00017 0.18303 D5 0.03321 0.00000 -0.00012 0.00017 0.00005 0.03326 D6 3.09255 0.00001 -0.00005 0.00007 0.00001 3.09256 D7 -3.07753 0.00000 -0.00004 0.00012 0.00008 -3.07745 D8 -0.01819 0.00000 0.00003 0.00001 0.00004 -0.01815 D9 0.03669 0.00000 0.00005 0.00014 0.00019 0.03689 D10 3.10725 0.00000 0.00002 -0.00002 0.00000 3.10726 D11 -3.08555 0.00000 0.00003 0.00011 0.00014 -3.08541 D12 -0.01498 0.00000 0.00000 -0.00005 -0.00005 -0.01503 D13 -0.51505 0.00000 0.00028 -0.00034 -0.00006 -0.51511 D14 1.59554 -0.00001 0.00012 -0.00044 -0.00032 1.59522 D15 -2.66155 0.00000 0.00017 -0.00036 -0.00019 -2.66174 D16 2.69615 0.00000 0.00032 -0.00018 0.00013 2.69628 D17 -1.47644 0.00000 0.00015 -0.00028 -0.00013 -1.47657 D18 0.54965 0.00000 0.00021 -0.00020 0.00000 0.54965 D19 0.71874 0.00000 -0.00053 0.00044 -0.00008 0.71865 D20 2.87325 -0.00001 -0.00068 0.00057 -0.00012 2.87313 D21 -1.38109 0.00000 -0.00062 0.00051 -0.00012 -1.38120 D22 -1.38486 0.00001 -0.00055 0.00072 0.00017 -1.38470 D23 0.76965 0.00000 -0.00070 0.00084 0.00014 0.76978 D24 2.79850 0.00001 -0.00064 0.00078 0.00014 2.79863 D25 2.87397 0.00000 -0.00039 0.00049 0.00010 2.87407 D26 -1.25470 0.00000 -0.00055 0.00062 0.00007 -1.25464 D27 0.77415 0.00000 -0.00049 0.00056 0.00007 0.77421 D28 -1.93745 0.00001 -0.01081 0.01466 0.00385 -1.93360 D29 0.20244 0.00001 -0.01072 0.01445 0.00372 0.20616 D30 2.26809 0.00001 -0.01087 0.01460 0.00372 2.27181 D31 -0.51158 0.00000 0.00048 -0.00038 0.00010 -0.51148 D32 2.71054 0.00000 0.00042 -0.00027 0.00014 2.71068 D33 -2.65626 0.00001 0.00069 -0.00049 0.00020 -2.65606 D34 0.56586 0.00000 0.00063 -0.00039 0.00024 0.56610 D35 1.60454 0.00000 0.00063 -0.00043 0.00020 1.60475 D36 -1.45653 0.00000 0.00057 -0.00032 0.00025 -1.45628 D37 1.01128 -0.00001 0.01790 -0.02155 -0.00363 1.00764 D38 -2.95114 0.00000 0.01215 -0.01568 -0.00355 -2.95469 D39 -0.00005 0.00000 -0.00003 -0.00005 -0.00008 -0.00013 D40 -3.09526 -0.00001 0.00007 -0.00011 -0.00002 -3.09528 D41 3.09231 0.00000 0.00019 0.00011 0.00030 3.09261 D42 -0.00290 -0.00001 0.00029 0.00006 0.00035 -0.00254 D43 -0.20790 0.00001 0.00029 0.00003 0.00031 -0.20758 D44 2.97437 0.00001 0.00011 -0.00010 0.00001 2.97437 D45 2.83356 -0.00001 -0.00629 0.00525 -0.00101 2.83255 D46 0.20779 -0.00001 -0.00022 0.00005 -0.00018 0.20762 D47 -0.34577 0.00000 -0.00637 0.00529 -0.00105 -0.34682 D48 -2.97153 0.00000 -0.00031 0.00009 -0.00022 -2.97176 D49 -1.73929 0.00000 -0.00036 -0.00007 -0.00043 -1.73972 D50 2.41354 -0.00001 -0.00042 -0.00005 -0.00046 2.41307 D51 0.33219 -0.00001 -0.00044 0.00001 -0.00043 0.33176 D52 -0.58245 0.00000 0.00603 -0.00614 -0.00010 -0.58255 D53 1.73981 -0.00001 0.00031 -0.00005 0.00025 1.74006 D54 1.54627 0.00000 0.00614 -0.00604 0.00011 1.54638 D55 -2.41465 0.00000 0.00042 0.00004 0.00046 -2.41419 D56 -2.65509 0.00002 0.00613 -0.00610 0.00004 -2.65504 D57 -0.33283 0.00001 0.00041 -0.00002 0.00040 -0.33243 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007574 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-9.637531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400386 1.317222 -0.060811 2 6 0 -2.692358 0.696801 1.236608 3 6 0 -2.425392 -0.602380 1.449890 4 6 0 -1.774747 -1.442020 0.374278 5 6 0 -2.130164 -0.947521 -1.040845 6 6 0 -2.114592 0.561710 -1.136200 7 1 0 -2.448130 2.401314 -0.141083 8 1 0 -3.112508 1.316438 2.025594 9 1 0 -2.612348 -1.054417 2.421752 10 1 0 -0.681606 -1.403382 0.510353 11 1 0 -1.442194 -1.389404 -1.770653 12 1 0 -1.942887 1.020376 -2.108005 13 1 0 -2.056944 -2.496197 0.481481 14 1 0 -3.138432 -1.300233 -1.318448 15 6 0 2.868864 1.284759 -0.359436 16 6 0 1.650139 0.752662 -0.349532 17 6 0 3.102624 -0.885921 0.041228 18 1 0 3.197770 -1.084145 1.123227 19 1 0 3.469565 -1.732587 -0.545120 20 8 0 3.838147 0.289171 -0.294348 21 8 0 1.733036 -0.635481 -0.277120 22 1 0 3.219483 2.300906 -0.445554 23 1 0 0.658879 1.172969 -0.421774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467469 0.000000 3 C 2.442890 1.343365 0.000000 4 C 2.862541 2.481970 1.511713 0.000000 5 C 2.482448 2.864725 2.531806 1.540592 0.000000 6 C 1.344968 2.445870 2.852992 2.532188 1.512321 7 H 1.088108 2.205231 3.399101 3.935766 3.482150 8 H 2.204587 1.087648 2.117883 3.482175 3.936186 9 H 3.439872 2.116065 1.088029 2.245876 3.497643 10 H 3.268351 2.996888 2.136614 1.102254 2.170793 11 H 3.341784 3.867658 3.458032 2.171196 1.095985 12 H 2.118591 3.442796 3.940148 3.500485 2.246447 13 H 3.867065 3.342035 2.158729 1.096547 2.172839 14 H 2.996236 3.273444 2.942638 2.178316 1.103663 15 C 5.277805 5.815517 5.904582 5.434775 5.517035 16 C 4.099858 4.623444 4.656609 4.131631 4.202288 17 C 5.928522 6.125011 5.711715 4.920256 5.343851 18 H 6.205470 6.154529 5.653207 5.041321 5.752282 19 H 6.632663 6.858992 6.325184 5.332216 5.676181 20 O 6.326984 6.719932 6.562709 5.911739 6.140635 21 O 4.576572 4.863173 4.502908 3.657781 3.950311 22 H 5.718268 6.352376 6.624680 6.294756 6.286921 23 H 3.083862 3.769318 4.020910 3.659836 3.557877 6 7 8 9 10 6 C 0.000000 7 H 2.117934 0.000000 8 H 3.400352 2.512538 0.000000 9 H 3.939372 4.305481 2.455210 0.000000 10 H 2.937035 4.245078 3.950021 2.739158 0.000000 11 H 2.159050 4.246993 4.952073 4.365517 2.404512 12 H 1.088239 2.455818 4.306079 5.027091 3.784341 13 H 3.459914 4.952395 4.246727 2.480293 1.756881 14 H 2.132672 3.945143 4.246205 3.785008 3.064497 15 C 5.095194 5.437352 6.439425 6.576506 4.537453 16 C 3.850780 4.422365 5.351811 5.395771 3.290132 17 C 5.540877 6.453683 6.885926 6.193238 3.848148 18 H 6.002920 6.754486 6.811511 5.953530 3.940443 19 H 6.065970 7.229903 7.696026 6.800876 4.295885 20 O 6.018147 6.633394 7.399258 7.126802 4.892898 21 O 4.120137 5.169408 5.708921 5.132424 2.653353 22 H 5.652801 5.676673 6.868032 7.313678 5.463882 23 H 2.928512 3.352778 4.498173 4.873173 3.050139 11 12 13 14 15 11 H 0.000000 12 H 2.484259 0.000000 13 H 2.583605 4.368607 0.000000 14 H 1.757744 2.727261 2.416545 0.000000 15 C 5.265729 5.126436 6.266287 6.609802 0.000000 16 C 4.021263 4.009206 4.998813 5.299394 1.329856 17 C 4.918514 5.806063 5.422910 6.400871 2.219691 18 H 5.476951 6.426214 5.478845 6.793815 2.813925 19 H 5.073961 6.270252 5.672681 6.667128 3.082158 20 O 5.734029 6.102817 6.565994 7.228252 1.391022 21 O 3.589028 4.427913 4.289718 5.025679 2.232533 22 H 6.091429 5.572573 7.191124 7.358887 1.078381 23 H 3.577672 3.104166 4.653423 4.619558 2.213689 16 17 18 19 20 16 C 0.000000 17 C 2.224267 0.000000 18 H 2.817453 1.104114 0.000000 19 H 3.086265 1.093294 1.810451 0.000000 20 O 2.237242 1.426340 2.074993 2.070324 0.000000 21 O 1.392500 1.428229 2.075504 2.071473 2.299298 22 H 2.206608 3.225908 3.730967 4.042465 2.110139 23 H 1.079108 3.228822 3.731965 4.044432 3.302285 21 22 23 21 O 0.000000 22 H 3.295491 0.000000 23 H 2.108372 2.798124 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 -2.372401 1.419543 0.043196 2 6 0 -2.796382 0.583954 1.172574 3 6 0 -2.591216 -0.743561 1.157112 4 6 0 -1.876710 -1.399383 -0.002480 5 6 0 -2.091113 -0.634369 -1.322407 6 6 0 -2.018461 0.863816 -1.129337 7 1 0 -2.377860 2.500724 0.165659 8 1 0 -3.263503 1.065937 2.028418 9 1 0 -2.876784 -1.358540 2.008029 10 1 0 -0.798936 -1.439347 0.225052 11 1 0 -1.356748 -0.965770 -2.065417 12 1 0 -1.747870 1.486024 -1.980160 13 1 0 -2.201142 -2.440313 -0.119206 14 1 0 -3.082196 -0.880481 -1.741044 15 6 0 2.898989 1.189368 0.164378 16 6 0 1.667473 0.723985 -0.023514 17 6 0 3.026548 -1.026655 0.165008 18 1 0 3.020460 -1.426545 1.194143 19 1 0 3.415664 -1.766492 -0.539634 20 8 0 3.826177 0.153494 0.117158 21 8 0 1.698781 -0.655842 -0.208319 22 1 0 3.288477 2.185767 0.300004 23 1 0 0.700416 1.197633 -0.093742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1055449 0.4684944 0.4452732 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 570.8685680853 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000205 0.000054 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532636442 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0094 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 0.000012634 0.000002489 -0.000029568 2 6 -0.000003037 -0.000018578 0.000021242 3 6 -0.000004236 0.000026785 -0.000001801 4 6 -0.000002348 0.000008769 0.000000942 5 6 -0.000012631 -0.000012273 -0.000004428 6 6 -0.000000253 0.000009712 0.000012027 7 1 0.000000412 -0.000000616 0.000005274 8 1 -0.000004127 -0.000001125 -0.000000789 9 1 0.000005699 -0.000006830 -0.000000767 10 1 -0.000000237 -0.000021012 0.000000164 11 1 0.000000288 0.000008542 0.000000331 12 1 0.000004250 -0.000005406 -0.000002494 13 1 0.000001774 0.000002032 0.000003365 14 1 -0.000000153 0.000002227 0.000002637 15 6 -0.000001302 0.000029424 0.000012449 16 6 -0.000068418 -0.000020222 -0.000024784 17 6 0.000016199 0.000060256 -0.000047004 18 1 -0.000002766 -0.000002705 0.000004357 19 1 -0.000001282 -0.000017331 -0.000004517 20 8 -0.000024555 -0.000060226 0.000043871 21 8 0.000075257 0.000013446 0.000011296 22 1 0.000005429 -0.000006284 -0.000012474 23 1 0.000003403 0.000008929 0.000010672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075257 RMS 0.000020748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059849 RMS 0.000010453 Search for a local minimum. Step number 59 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -7.56D-08 DEPred=-9.64D-08 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.91D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00088 0.00151 0.00178 Eigenvalues --- 0.00380 0.00572 0.01109 0.01399 0.01666 Eigenvalues --- 0.01836 0.01974 0.02084 0.02286 0.02491 Eigenvalues --- 0.02552 0.03479 0.04015 0.04481 0.05417 Eigenvalues --- 0.05921 0.06636 0.07367 0.07724 0.09328 Eigenvalues --- 0.09683 0.10516 0.11344 0.11884 0.12554 Eigenvalues --- 0.14263 0.15856 0.15904 0.15996 0.16066 Eigenvalues --- 0.17972 0.19482 0.21605 0.21831 0.24673 Eigenvalues --- 0.27741 0.29440 0.30894 0.31147 0.31904 Eigenvalues --- 0.32113 0.32719 0.32910 0.33527 0.34158 Eigenvalues --- 0.34583 0.35074 0.35103 0.35114 0.35153 Eigenvalues --- 0.35478 0.36535 0.37357 0.38566 0.43363 Eigenvalues --- 0.53673 0.54864 0.56034 Eigenvalue 1 is 1.14D-05 Eigenvector: D37 D54 D52 D56 D45 1 0.53835 0.29351 0.26618 0.26588 -0.25160 D47 D30 A40 D29 A25 1 -0.24617 -0.20169 -0.20020 -0.19799 -0.19329 Eigenvalue 2 is 2.96D-05 Eigenvector: D38 R15 D28 D30 D29 1 0.44349 0.37412 -0.33432 -0.32191 -0.32086 D37 D53 D57 D49 D51 1 0.17922 0.16617 0.16557 -0.15759 -0.15643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.83481403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12973 0.06308 -0.37754 -0.74868 0.93342 Iteration 1 RMS(Cart)= 0.00524635 RMS(Int)= 0.00003519 Iteration 2 RMS(Cart)= 0.00004871 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77311 0.00002 0.00005 -0.00001 0.00004 2.77315 R2 2.54162 -0.00001 -0.00004 0.00002 -0.00002 2.54160 R3 2.05623 0.00000 -0.00001 0.00001 0.00000 2.05623 R4 2.53859 -0.00001 -0.00003 -0.00001 -0.00004 2.53855 R5 2.05536 0.00000 0.00000 -0.00002 -0.00001 2.05534 R6 2.85672 0.00000 0.00000 0.00001 0.00001 2.85673 R7 2.05608 0.00000 0.00001 0.00001 0.00002 2.05610 R8 2.91130 0.00000 0.00001 0.00003 0.00004 2.91134 R9 2.08296 0.00000 -0.00005 0.00002 -0.00004 2.08292 R10 2.07217 0.00000 0.00001 -0.00002 -0.00001 2.07217 R11 2.85787 0.00000 -0.00003 0.00006 0.00003 2.85791 R12 2.07111 0.00000 -0.00002 0.00003 0.00000 2.07111 R13 2.08562 0.00000 0.00000 -0.00006 -0.00006 2.08556 R14 2.05647 0.00000 0.00001 0.00000 0.00001 2.05648 R15 5.01411 0.00000 0.00376 0.00243 0.00619 5.02030 R16 2.51306 0.00002 -0.00002 -0.00001 -0.00002 2.51304 R17 2.62865 0.00003 0.00009 -0.00014 -0.00001 2.62864 R18 2.03784 0.00000 0.00000 -0.00001 0.00000 2.03784 R19 2.63144 -0.00001 0.00001 0.00002 0.00000 2.63145 R20 2.03922 0.00000 -0.00003 0.00005 0.00002 2.03924 R21 2.08647 0.00001 -0.00001 0.00005 0.00003 2.08651 R22 2.06603 0.00002 0.00000 0.00010 0.00010 2.06613 R23 2.69539 -0.00006 -0.00012 -0.00004 -0.00016 2.69523 R24 2.69896 -0.00003 0.00000 -0.00002 -0.00003 2.69893 A1 2.10796 0.00000 -0.00001 0.00001 0.00000 2.10796 A2 2.06885 0.00000 -0.00003 0.00004 0.00001 2.06886 A3 2.10598 0.00000 0.00003 -0.00005 -0.00002 2.10596 A4 2.10564 0.00000 0.00004 -0.00007 -0.00003 2.10561 A5 2.06842 0.00000 -0.00004 0.00009 0.00005 2.06847 A6 2.10896 0.00000 0.00001 -0.00002 -0.00002 2.10895 A7 2.10566 0.00000 0.00004 0.00010 0.00013 2.10579 A8 2.10536 0.00001 0.00003 -0.00006 -0.00002 2.10534 A9 2.07002 -0.00001 -0.00007 -0.00006 -0.00012 2.06990 A10 1.95627 0.00000 0.00022 -0.00009 0.00013 1.95640 A11 1.89604 -0.00001 0.00022 -0.00010 0.00012 1.89616 A12 1.93225 0.00000 -0.00009 -0.00005 -0.00014 1.93211 A13 1.90810 0.00000 -0.00025 0.00027 0.00003 1.90812 A14 1.91666 0.00000 0.00000 -0.00004 -0.00004 1.91662 A15 1.85131 0.00000 -0.00013 0.00003 -0.00010 1.85121 A16 1.95613 0.00000 0.00011 -0.00005 0.00006 1.95619 A17 1.91498 0.00000 -0.00019 0.00011 -0.00008 1.91490 A18 1.91689 0.00000 0.00011 -0.00006 0.00005 1.91694 A19 1.93255 -0.00001 -0.00017 0.00008 -0.00009 1.93245 A20 1.88860 0.00000 0.00004 -0.00003 0.00002 1.88861 A21 1.85159 0.00000 0.00010 -0.00005 0.00005 1.85164 A22 2.10364 0.00000 0.00018 -0.00002 0.00016 2.10380 A23 2.10690 0.00001 -0.00001 -0.00001 -0.00003 2.10687 A24 2.06979 -0.00001 -0.00016 0.00003 -0.00014 2.06966 A25 2.63833 -0.00003 -0.01192 0.00542 -0.00650 2.63184 A26 1.93036 -0.00001 0.00000 0.00009 0.00010 1.93045 A27 2.31255 0.00001 0.00006 -0.00015 -0.00010 2.31246 A28 2.03935 0.00000 -0.00007 0.00007 -0.00001 2.03935 A29 1.92271 -0.00003 -0.00004 -0.00006 -0.00015 1.92256 A30 2.32607 0.00001 0.00010 -0.00021 -0.00009 2.32598 A31 2.03358 0.00002 -0.00005 0.00028 0.00025 2.03384 A32 1.93651 0.00000 -0.00005 -0.00020 -0.00025 1.93626 A33 1.91137 0.00000 0.00003 -0.00006 -0.00004 1.91133 A34 1.90980 -0.00001 -0.00006 0.00005 0.00000 1.90980 A35 1.91639 0.00001 0.00008 0.00013 0.00024 1.91663 A36 1.91569 0.00000 -0.00002 0.00006 0.00005 1.91574 A37 1.87297 0.00000 0.00002 0.00003 0.00001 1.87298 A38 1.81453 0.00001 0.00005 0.00022 0.00028 1.81481 A39 1.82323 -0.00003 -0.00089 -0.00022 -0.00091 1.82232 A40 2.42762 0.00000 -0.00638 0.00553 -0.00080 2.42682 A41 1.81675 0.00003 0.00010 0.00025 0.00042 1.81717 D1 0.23213 0.00000 -0.00011 -0.00007 -0.00018 0.23195 D2 -2.92833 0.00000 -0.00006 -0.00023 -0.00029 -2.92862 D3 -2.93970 0.00000 -0.00031 0.00000 -0.00031 -2.94002 D4 0.18303 0.00000 -0.00027 -0.00016 -0.00043 0.18260 D5 0.03326 0.00000 -0.00035 0.00020 -0.00014 0.03311 D6 3.09256 0.00000 -0.00029 0.00009 -0.00020 3.09236 D7 -3.07745 0.00000 -0.00013 0.00013 -0.00001 -3.07746 D8 -0.01815 0.00000 -0.00008 0.00002 -0.00006 -0.01821 D9 0.03689 0.00000 0.00001 0.00001 0.00002 0.03690 D10 3.10726 0.00000 0.00011 -0.00028 -0.00017 3.10708 D11 -3.08541 0.00000 -0.00003 0.00017 0.00014 -3.08527 D12 -0.01503 0.00000 0.00006 -0.00012 -0.00005 -0.01509 D13 -0.51511 0.00000 0.00046 -0.00006 0.00041 -0.51471 D14 1.59522 0.00000 0.00045 0.00016 0.00060 1.59583 D15 -2.66174 0.00000 0.00037 0.00010 0.00047 -2.66127 D16 2.69628 0.00000 0.00037 0.00022 0.00059 2.69687 D17 -1.47657 0.00000 0.00035 0.00044 0.00079 -1.47578 D18 0.54965 0.00000 0.00027 0.00038 0.00065 0.55030 D19 0.71865 0.00000 -0.00086 0.00015 -0.00072 0.71794 D20 2.87313 -0.00001 -0.00115 0.00030 -0.00085 2.87228 D21 -1.38120 0.00000 -0.00107 0.00026 -0.00081 -1.38201 D22 -1.38470 0.00001 -0.00112 0.00015 -0.00097 -1.38567 D23 0.76978 0.00000 -0.00140 0.00030 -0.00110 0.76868 D24 2.79863 0.00001 -0.00132 0.00026 -0.00107 2.79757 D25 2.87407 0.00000 -0.00082 -0.00001 -0.00084 2.87323 D26 -1.25464 0.00000 -0.00111 0.00014 -0.00097 -1.25561 D27 0.77421 0.00000 -0.00103 0.00010 -0.00093 0.77328 D28 -1.93360 0.00001 -0.01865 0.01045 -0.00820 -1.94180 D29 0.20616 0.00001 -0.01839 0.01044 -0.00795 0.19821 D30 2.27181 0.00001 -0.01859 0.01055 -0.00804 2.26377 D31 -0.51148 0.00000 0.00084 -0.00026 0.00058 -0.51090 D32 2.71068 0.00000 0.00079 -0.00015 0.00063 2.71131 D33 -2.65606 0.00000 0.00114 -0.00043 0.00071 -2.65535 D34 0.56610 0.00000 0.00108 -0.00032 0.00076 0.56686 D35 1.60475 0.00000 0.00108 -0.00039 0.00070 1.60544 D36 -1.45628 0.00000 0.00103 -0.00028 0.00075 -1.45553 D37 1.00764 -0.00001 0.03051 -0.01821 0.01234 1.01999 D38 -2.95469 0.00000 0.02067 -0.01019 0.01042 -2.94427 D39 -0.00013 0.00000 0.00026 0.00013 0.00040 0.00028 D40 -3.09528 -0.00001 -0.00009 0.00005 -0.00001 -3.09529 D41 3.09261 0.00000 -0.00008 0.00033 0.00025 3.09287 D42 -0.00254 -0.00001 -0.00042 0.00026 -0.00016 -0.00270 D43 -0.20758 0.00001 -0.00001 0.00069 0.00067 -0.20692 D44 2.97437 0.00001 0.00026 0.00053 0.00080 2.97517 D45 2.83255 0.00000 -0.00992 0.00695 -0.00290 2.82965 D46 0.20762 -0.00001 -0.00040 -0.00089 -0.00130 0.20632 D47 -0.34682 0.00000 -0.00963 0.00700 -0.00257 -0.34940 D48 -2.97176 0.00000 -0.00011 -0.00084 -0.00097 -2.97272 D49 -1.73972 0.00000 -0.00021 -0.00129 -0.00149 -1.74121 D50 2.41307 0.00000 -0.00022 -0.00109 -0.00131 2.41177 D51 0.33176 -0.00001 -0.00025 -0.00125 -0.00151 0.33025 D52 -0.58255 0.00001 0.01050 -0.00658 0.00394 -0.57861 D53 1.74006 0.00000 0.00039 0.00129 0.00166 1.74173 D54 1.54638 0.00000 0.01039 -0.00676 0.00366 1.55004 D55 -2.41419 -0.00001 0.00029 0.00111 0.00138 -2.41281 D56 -2.65504 0.00001 0.01048 -0.00655 0.00398 -2.65106 D57 -0.33243 0.00001 0.00038 0.00132 0.00170 -0.33072 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.020307 0.001800 NO RMS Displacement 0.005257 0.001200 NO Predicted change in Energy=-6.697738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400894 1.317305 -0.061140 2 6 0 -2.697582 0.697551 1.235552 3 6 0 -2.430622 -0.601299 1.450709 4 6 0 -1.775200 -1.441361 0.378328 5 6 0 -2.124711 -0.947936 -1.038664 6 6 0 -2.110194 0.561272 -1.134835 7 1 0 -2.449295 2.401294 -0.142413 8 1 0 -3.121123 1.317428 2.022526 9 1 0 -2.620965 -1.052784 2.422183 10 1 0 -0.682667 -1.402547 0.518991 11 1 0 -1.432901 -1.389466 -1.765049 12 1 0 -1.935143 1.019408 -2.106299 13 1 0 -2.057654 -2.495514 0.485041 14 1 0 -3.131300 -1.301817 -1.320707 15 6 0 2.868389 1.285003 -0.358572 16 6 0 1.649513 0.753295 -0.347860 17 6 0 3.102622 -0.887150 0.034675 18 1 0 3.200641 -1.089759 1.115622 19 1 0 3.467705 -1.731774 -0.555866 20 8 0 3.837545 0.289011 -0.298085 21 8 0 1.732269 -0.635037 -0.278945 22 1 0 3.219097 2.301289 -0.442641 23 1 0 0.658292 1.174232 -0.417067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467490 0.000000 3 C 2.442869 1.343344 0.000000 4 C 2.862667 2.482049 1.511715 0.000000 5 C 2.482568 2.864937 2.531939 1.540615 0.000000 6 C 1.344959 2.445880 2.852943 2.532277 1.512339 7 H 1.088108 2.205260 3.399110 3.935934 3.482235 8 H 2.204630 1.087641 2.117848 3.482214 3.936445 9 H 3.439861 2.116043 1.088040 2.245808 3.497818 10 H 3.269013 2.997291 2.136690 1.102234 2.170818 11 H 3.341695 3.867643 3.457999 2.171158 1.095986 12 H 2.118571 3.442800 3.940114 3.500620 2.246380 13 H 3.867004 3.341922 2.158627 1.096543 2.172827 14 H 2.996632 3.274148 2.943199 2.178349 1.103631 15 C 5.277770 5.819481 5.908566 5.434979 5.511768 16 C 4.099526 4.626828 4.660180 4.131891 4.197161 17 C 5.929376 6.131537 5.718711 4.921219 5.336737 18 H 6.209342 6.164243 5.662332 5.042441 5.746341 19 H 6.631899 6.864514 6.332028 5.333395 5.667681 20 O 6.327058 6.725090 6.568170 5.912244 6.134085 21 O 4.576256 4.867553 4.508048 3.658483 3.943523 22 H 5.718223 6.355737 6.627905 6.294793 6.282435 23 H 3.083144 3.770977 4.022747 3.660036 3.554587 6 7 8 9 10 6 C 0.000000 7 H 2.117916 0.000000 8 H 3.400394 2.512584 0.000000 9 H 3.939346 4.305494 2.455156 0.000000 10 H 2.937611 4.245896 3.950310 2.738882 0.000000 11 H 2.158999 4.246865 4.952080 4.365520 2.404134 12 H 1.088244 2.455771 4.306108 5.027075 3.785064 13 H 3.459870 4.952354 4.246570 2.480183 1.756792 14 H 2.132676 3.945445 4.247088 3.785722 3.064382 15 C 5.090448 5.437885 6.445536 6.582618 4.539057 16 C 3.845984 4.422481 5.356860 5.401115 3.292134 17 C 5.535263 6.455154 6.895413 6.203795 3.850793 18 H 5.999619 6.759577 6.825081 5.966537 3.941305 19 H 6.058566 7.229390 7.704440 6.811879 4.299918 20 O 6.012477 6.634029 7.407155 7.135309 4.895028 21 O 4.114392 5.169470 5.715269 5.140160 2.656631 22 H 5.648728 5.677218 6.873385 7.318698 5.465061 23 H 2.924966 3.352345 4.500678 4.875907 3.051912 11 12 13 14 15 11 H 0.000000 12 H 2.484224 0.000000 13 H 2.583906 4.368608 0.000000 14 H 1.757750 2.726909 2.416269 0.000000 15 C 5.256620 5.118497 6.266569 6.604061 0.000000 16 C 4.012620 4.001584 4.999157 5.293967 1.329845 17 C 4.905333 5.796362 5.423846 6.393027 2.219855 18 H 5.464229 6.419162 5.479365 6.787794 2.814807 19 H 5.059173 6.258083 5.674184 6.657080 3.082053 20 O 5.722488 6.093196 6.566601 7.220894 1.391015 21 O 3.577145 4.418860 4.290520 5.018383 2.232412 22 H 6.083709 5.565713 7.191245 7.353973 1.078379 23 H 3.572491 3.098932 4.653730 4.616102 2.213644 16 17 18 19 20 16 C 0.000000 17 C 2.224617 0.000000 18 H 2.818622 1.104131 0.000000 19 H 3.086204 1.093349 1.810353 0.000000 20 O 2.237303 1.426253 2.074904 2.070461 0.000000 21 O 1.392502 1.428211 2.075501 2.071534 2.299222 22 H 2.206550 3.226072 3.731988 4.042304 2.110127 23 H 1.079118 3.229260 3.733408 4.044371 3.302336 21 22 23 21 O 0.000000 22 H 3.295370 0.000000 23 H 2.108544 2.797969 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 -2.372642 1.419673 0.037445 2 6 0 -2.802623 0.587347 1.166991 3 6 0 -2.597634 -0.740222 1.156303 4 6 0 -1.877280 -1.399591 0.002351 5 6 0 -2.084051 -0.638180 -1.320900 6 6 0 -2.012574 0.860560 -1.131596 7 1 0 -2.378791 2.501208 0.156708 8 1 0 -3.273961 1.071801 2.019111 9 1 0 -2.887568 -1.352731 2.007539 10 1 0 -0.800789 -1.439768 0.235746 11 1 0 -1.345260 -0.971535 -2.058632 12 1 0 -1.737650 1.480332 -1.982815 13 1 0 -2.201808 -2.440617 -0.113203 14 1 0 -3.072605 -0.885512 -1.744681 15 6 0 2.898525 1.189557 0.166683 16 6 0 1.667017 0.724071 -0.020931 17 6 0 3.027106 -1.026570 0.164356 18 1 0 3.022572 -1.428674 1.192655 19 1 0 3.415646 -1.764947 -0.542220 20 8 0 3.826011 0.154025 0.118049 21 8 0 1.698678 -0.655657 -0.206436 22 1 0 3.287784 2.185969 0.302848 23 1 0 0.699849 1.197660 -0.090178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1074612 0.4684996 0.4451918 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 570.8915795797 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001036 0.000486 0.000000 Ang= 0.13 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=164757679. 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) = -500.532636283 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0094 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 -0.000006807 -0.000003136 -0.000019701 2 6 0.000016203 -0.000005594 0.000002381 3 6 0.000015049 0.000005629 0.000020172 4 6 -0.000030786 0.000003036 0.000002417 5 6 0.000013695 0.000008200 0.000007717 6 6 -0.000008792 -0.000002011 -0.000006066 7 1 0.000001659 -0.000001797 0.000007213 8 1 -0.000009967 0.000002255 -0.000002662 9 1 -0.000001633 -0.000004865 -0.000007371 10 1 0.000012148 -0.000005481 -0.000005542 11 1 -0.000002568 0.000009257 0.000002998 12 1 0.000010180 -0.000002900 0.000000919 13 1 0.000004876 -0.000005503 0.000000511 14 1 -0.000014958 0.000000067 0.000000562 15 6 -0.000002186 0.000048026 -0.000011639 16 6 0.000015371 -0.000040831 0.000019016 17 6 -0.000011639 0.000056615 0.000029336 18 1 -0.000008631 -0.000007127 -0.000004926 19 1 -0.000002428 0.000010916 -0.000014591 20 8 0.000016891 -0.000015799 0.000014242 21 8 -0.000027996 -0.000017282 -0.000036146 22 1 0.000015862 -0.000008612 -0.000012807 23 1 0.000006457 -0.000023061 0.000013967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056615 RMS 0.000015944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033233 RMS 0.000009777 Search for a local minimum. Step number 60 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 1.59D-07 DEPred=-6.70D-08 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.51D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 ITU= -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00017 0.00081 0.00175 0.00236 Eigenvalues --- 0.00476 0.00515 0.00701 0.01408 0.01621 Eigenvalues --- 0.01858 0.02011 0.02139 0.02267 0.02322 Eigenvalues --- 0.02606 0.03240 0.04175 0.04578 0.05558 Eigenvalues --- 0.05930 0.06532 0.07087 0.07691 0.09369 Eigenvalues --- 0.09691 0.11029 0.11416 0.11854 0.12471 Eigenvalues --- 0.15460 0.15893 0.15958 0.16012 0.16100 Eigenvalues --- 0.18511 0.20353 0.20963 0.21612 0.24380 Eigenvalues --- 0.28045 0.29744 0.30933 0.31575 0.32050 Eigenvalues --- 0.32633 0.32706 0.33366 0.33790 0.34194 Eigenvalues --- 0.34713 0.35038 0.35104 0.35110 0.35149 Eigenvalues --- 0.36198 0.37313 0.38217 0.41606 0.44480 Eigenvalues --- 0.54059 0.54877 0.58440 Eigenvalue 1 is 4.67D-07 Eigenvector: D37 D38 D30 D28 D29 1 0.55245 0.36988 -0.35184 -0.35122 -0.34683 A25 D54 D52 D56 D47 1 -0.21667 0.17174 0.16901 0.16801 -0.13810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-7.31465510D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.09352 -0.34766 0.17310 1.32232 -0.24128 Iteration 1 RMS(Cart)= 0.00555236 RMS(Int)= 0.00002513 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77315 0.00001 0.00004 0.00026 0.00030 2.77345 R2 2.54160 -0.00001 -0.00004 -0.00010 -0.00014 2.54147 R3 2.05623 0.00000 0.00000 -0.00001 -0.00001 2.05622 R4 2.53855 0.00000 -0.00001 -0.00011 -0.00013 2.53843 R5 2.05534 0.00000 0.00000 -0.00002 -0.00001 2.05533 R6 2.85673 0.00000 -0.00001 0.00014 0.00013 2.85686 R7 2.05610 0.00000 0.00001 0.00001 0.00002 2.05612 R8 2.91134 0.00000 0.00000 -0.00003 -0.00003 2.91131 R9 2.08292 0.00001 -0.00003 0.00013 0.00010 2.08302 R10 2.07217 0.00000 0.00000 -0.00003 -0.00003 2.07213 R11 2.85791 -0.00001 0.00003 0.00003 0.00006 2.85796 R12 2.07111 -0.00001 -0.00005 0.00004 -0.00002 2.07110 R13 2.08556 0.00001 -0.00002 0.00003 0.00001 2.08557 R14 2.05648 0.00000 0.00001 0.00002 0.00003 2.05652 R15 5.02030 0.00000 0.00413 -0.00718 -0.00305 5.01725 R16 2.51304 0.00003 0.00004 0.00009 0.00014 2.51318 R17 2.62864 0.00000 -0.00005 0.00006 0.00002 2.62865 R18 2.03784 0.00000 -0.00001 -0.00006 -0.00006 2.03778 R19 2.63145 -0.00003 0.00003 -0.00006 -0.00004 2.63141 R20 2.03924 -0.00002 -0.00006 -0.00006 -0.00012 2.03912 R21 2.08651 0.00000 0.00005 0.00027 0.00032 2.08683 R22 2.06613 0.00000 0.00000 0.00022 0.00023 2.06636 R23 2.69523 -0.00001 -0.00007 -0.00074 -0.00080 2.69442 R24 2.69893 -0.00001 0.00002 -0.00021 -0.00019 2.69873 A1 2.10796 0.00000 0.00003 -0.00008 -0.00005 2.10791 A2 2.06886 -0.00001 -0.00008 -0.00010 -0.00018 2.06869 A3 2.10596 0.00001 0.00005 0.00020 0.00025 2.10621 A4 2.10561 0.00001 0.00001 -0.00013 -0.00012 2.10549 A5 2.06847 -0.00001 -0.00001 -0.00008 -0.00009 2.06838 A6 2.10895 0.00000 0.00000 0.00021 0.00021 2.10916 A7 2.10579 -0.00001 0.00005 0.00017 0.00022 2.10601 A8 2.10534 0.00001 0.00004 0.00024 0.00029 2.10563 A9 2.06990 0.00000 -0.00008 -0.00040 -0.00048 2.06942 A10 1.95640 0.00000 0.00028 -0.00029 -0.00001 1.95639 A11 1.89616 -0.00001 0.00016 -0.00012 0.00004 1.89620 A12 1.93211 0.00000 0.00004 -0.00018 -0.00014 1.93197 A13 1.90812 0.00000 -0.00057 0.00043 -0.00014 1.90798 A14 1.91662 0.00000 0.00006 0.00010 0.00016 1.91678 A15 1.85121 0.00000 0.00000 0.00009 0.00009 1.85130 A16 1.95619 0.00001 0.00007 -0.00003 0.00004 1.95623 A17 1.91490 0.00000 -0.00030 0.00032 0.00002 1.91492 A18 1.91694 0.00000 0.00015 -0.00007 0.00008 1.91702 A19 1.93245 -0.00001 -0.00023 -0.00010 -0.00033 1.93212 A20 1.88861 0.00000 0.00000 -0.00002 -0.00002 1.88860 A21 1.85164 0.00000 0.00033 -0.00011 0.00022 1.85186 A22 2.10380 -0.00001 0.00019 -0.00001 0.00018 2.10398 A23 2.10687 0.00001 0.00000 0.00027 0.00027 2.10714 A24 2.06966 0.00000 -0.00015 -0.00025 -0.00040 2.06926 A25 2.63184 0.00001 -0.01802 0.01281 -0.00521 2.62663 A26 1.93045 -0.00002 -0.00008 -0.00019 -0.00027 1.93018 A27 2.31246 0.00003 0.00013 0.00056 0.00069 2.31315 A28 2.03935 -0.00001 -0.00004 -0.00039 -0.00043 2.03891 A29 1.92256 0.00003 0.00005 -0.00005 -0.00001 1.92256 A30 2.32598 0.00001 0.00007 -0.00003 0.00005 2.32602 A31 2.03384 -0.00003 -0.00014 0.00012 -0.00002 2.03382 A32 1.93626 0.00001 -0.00007 -0.00051 -0.00058 1.93568 A33 1.91133 0.00000 0.00012 0.00017 0.00029 1.91162 A34 1.90980 -0.00001 0.00008 -0.00002 0.00006 1.90987 A35 1.91663 -0.00002 -0.00009 0.00034 0.00025 1.91688 A36 1.91574 -0.00001 -0.00005 -0.00012 -0.00016 1.91558 A37 1.87298 0.00003 0.00000 0.00017 0.00016 1.87314 A38 1.81481 -0.00001 -0.00005 0.00051 0.00046 1.81527 A39 1.82232 0.00001 -0.00132 0.00261 0.00134 1.82366 A40 2.42682 0.00001 -0.00979 0.00148 -0.00830 2.41852 A41 1.81717 -0.00003 -0.00022 0.00033 0.00012 1.81729 D1 0.23195 0.00000 -0.00033 0.00019 -0.00015 0.23180 D2 -2.92862 0.00000 0.00002 0.00028 0.00030 -2.92832 D3 -2.94002 0.00000 -0.00015 0.00064 0.00049 -2.93952 D4 0.18260 0.00001 0.00021 0.00073 0.00094 0.18354 D5 0.03311 0.00000 -0.00018 0.00016 -0.00001 0.03310 D6 3.09236 0.00001 0.00032 0.00040 0.00072 3.09308 D7 -3.07746 0.00000 -0.00037 -0.00029 -0.00066 -3.07812 D8 -0.01821 0.00000 0.00013 -0.00005 0.00008 -0.01814 D9 0.03690 0.00000 0.00012 -0.00012 0.00001 0.03691 D10 3.10708 0.00000 0.00025 0.00020 0.00046 3.10754 D11 -3.08527 -0.00001 -0.00024 -0.00021 -0.00045 -3.08572 D12 -0.01509 0.00000 -0.00011 0.00011 0.00000 -0.01509 D13 -0.51471 0.00001 0.00048 -0.00022 0.00026 -0.51445 D14 1.59583 0.00000 0.00005 0.00005 0.00010 1.59593 D15 -2.66127 0.00000 0.00017 -0.00001 0.00016 -2.66112 D16 2.69687 0.00000 0.00035 -0.00056 -0.00021 2.69666 D17 -1.47578 0.00000 -0.00009 -0.00028 -0.00037 -1.47615 D18 0.55030 0.00000 0.00003 -0.00034 -0.00031 0.54999 D19 0.71794 0.00000 -0.00095 0.00051 -0.00044 0.71750 D20 2.87228 0.00000 -0.00142 0.00060 -0.00082 2.87146 D21 -1.38201 0.00000 -0.00110 0.00060 -0.00050 -1.38251 D22 -1.38567 0.00001 -0.00094 0.00056 -0.00039 -1.38605 D23 0.76868 0.00000 -0.00141 0.00064 -0.00077 0.76791 D24 2.79757 0.00000 -0.00109 0.00065 -0.00045 2.79712 D25 2.87323 0.00001 -0.00065 0.00014 -0.00051 2.87272 D26 -1.25561 0.00000 -0.00112 0.00023 -0.00089 -1.25650 D27 0.77328 0.00000 -0.00080 0.00023 -0.00057 0.77271 D28 -1.94180 0.00001 -0.03362 0.02391 -0.00972 -1.95151 D29 0.19821 0.00000 -0.03354 0.02375 -0.00979 0.18842 D30 2.26377 0.00001 -0.03376 0.02414 -0.00962 2.25415 D31 -0.51090 0.00000 0.00084 -0.00058 0.00025 -0.51064 D32 2.71131 0.00000 0.00034 -0.00084 -0.00050 2.71081 D33 -2.65535 0.00000 0.00135 -0.00091 0.00044 -2.65491 D34 0.56686 0.00000 0.00085 -0.00116 -0.00031 0.56655 D35 1.60544 0.00000 0.00108 -0.00071 0.00037 1.60581 D36 -1.45553 0.00000 0.00058 -0.00096 -0.00038 -1.45591 D37 1.01999 0.00001 0.05174 -0.03452 0.01723 1.03722 D38 -2.94427 -0.00001 0.03528 -0.02702 0.00825 -2.93602 D39 0.00028 -0.00002 -0.00035 -0.00011 -0.00045 -0.00017 D40 -3.09529 -0.00001 0.00020 -0.00138 -0.00118 -3.09647 D41 3.09287 -0.00001 -0.00030 -0.00045 -0.00075 3.09212 D42 -0.00270 0.00000 0.00025 -0.00173 -0.00147 -0.00418 D43 -0.20692 0.00001 -0.00019 0.00123 0.00104 -0.20588 D44 2.97517 0.00001 -0.00024 0.00148 0.00125 2.97642 D45 2.82965 0.00001 -0.01445 0.00378 -0.01066 2.81899 D46 0.20632 0.00001 0.00072 -0.00111 -0.00040 0.20592 D47 -0.34940 0.00000 -0.01489 0.00482 -0.01007 -0.35946 D48 -2.97272 0.00001 0.00027 -0.00008 0.00019 -2.97253 D49 -1.74121 0.00000 0.00049 -0.00204 -0.00155 -1.74276 D50 2.41177 0.00000 0.00055 -0.00173 -0.00118 2.41058 D51 0.33025 0.00000 0.00066 -0.00188 -0.00122 0.32903 D52 -0.57861 0.00002 0.01608 -0.00598 0.01010 -0.56851 D53 1.74173 0.00001 -0.00063 0.00213 0.00149 1.74322 D54 1.55004 0.00001 0.01602 -0.00670 0.00932 1.55936 D55 -2.41281 0.00000 -0.00069 0.00141 0.00071 -2.41210 D56 -2.65106 0.00000 0.01589 -0.00627 0.00963 -2.64143 D57 -0.33072 -0.00001 -0.00082 0.00184 0.00102 -0.32971 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.017276 0.001800 NO RMS Displacement 0.005561 0.001200 NO Predicted change in Energy=-1.271892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403341 1.316859 -0.062123 2 6 0 -2.700860 0.697986 1.234976 3 6 0 -2.431274 -0.599934 1.452053 4 6 0 -1.772084 -1.439999 0.381888 5 6 0 -2.119949 -0.949018 -1.036342 6 6 0 -2.108954 0.560140 -1.134238 7 1 0 -2.453658 2.400670 -0.144530 8 1 0 -3.127540 1.317852 2.020252 9 1 0 -2.622492 -1.051131 2.423502 10 1 0 -0.679834 -1.398665 0.524427 11 1 0 -1.425368 -1.389336 -1.760803 12 1 0 -1.932572 1.017197 -2.105989 13 1 0 -2.052579 -2.494561 0.489547 14 1 0 -3.125070 -1.305698 -1.320114 15 6 0 2.870091 1.285435 -0.354599 16 6 0 1.649842 0.756611 -0.350407 17 6 0 3.097678 -0.889177 0.029227 18 1 0 3.191771 -1.098383 1.109441 19 1 0 3.462485 -1.731749 -0.564626 20 8 0 3.836359 0.286598 -0.294634 21 8 0 1.729025 -0.632190 -0.287377 22 1 0 3.224245 2.300904 -0.433499 23 1 0 0.659899 1.180229 -0.420550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467647 0.000000 3 C 2.442867 1.343278 0.000000 4 C 2.862848 2.482210 1.511785 0.000000 5 C 2.482662 2.865129 2.531973 1.540600 0.000000 6 C 1.344885 2.445920 2.852816 2.532326 1.512370 7 H 1.088104 2.205284 3.399000 3.936039 3.482399 8 H 2.204711 1.087634 2.117909 3.482419 3.936586 9 H 3.440020 2.116164 1.088053 2.245574 3.497642 10 H 3.269340 2.997561 2.136821 1.102287 2.170740 11 H 3.341472 3.867620 3.457953 2.171152 1.095977 12 H 2.118681 3.442994 3.939984 3.500444 2.246166 13 H 3.867078 3.341899 2.158573 1.096525 2.172919 14 H 2.996871 3.274627 2.943529 2.178398 1.103637 15 C 5.281629 5.823001 5.909574 5.433249 5.509814 16 C 4.101863 4.630927 4.663109 4.131698 4.194163 17 C 5.927575 6.131555 5.716415 4.913487 5.325659 18 H 6.205742 6.161640 5.655482 5.028508 5.730712 19 H 6.629814 6.865057 6.331224 5.327450 5.656744 20 O 6.328456 6.726380 6.566588 5.907069 6.128171 21 O 4.574492 4.869374 4.509406 3.654892 3.933945 22 H 5.725032 6.360820 6.629861 6.294642 6.283774 23 H 3.087163 3.777305 4.028768 3.663884 3.555341 6 7 8 9 10 6 C 0.000000 7 H 2.117993 0.000000 8 H 3.400360 2.512547 0.000000 9 H 3.939217 4.305604 2.455558 0.000000 10 H 2.937766 4.246046 3.950724 2.738830 0.000000 11 H 2.158779 4.246629 4.952033 4.365306 2.403785 12 H 1.088262 2.456186 4.306299 5.026954 3.784816 13 H 3.459920 4.952393 4.246538 2.479611 1.756882 14 H 2.132696 3.945878 4.247477 3.785769 3.064335 15 C 5.091638 5.443361 6.450778 6.583757 4.536413 16 C 3.844677 4.425385 5.362685 5.405122 3.292102 17 C 5.528398 6.455278 6.898441 6.203154 3.843747 18 H 5.990199 6.759193 6.826526 5.961095 3.927052 19 H 6.051293 7.228701 7.707794 6.813156 4.296020 20 O 6.010533 6.637481 7.410673 7.134042 4.889476 21 O 4.107177 5.168508 5.719618 5.143936 2.655016 22 H 5.653698 5.686127 6.879858 7.320036 5.463173 23 H 2.925818 3.355578 4.507898 4.882796 3.055906 11 12 13 14 15 11 H 0.000000 12 H 2.483508 0.000000 13 H 2.584374 4.368484 0.000000 14 H 1.757893 2.726810 2.416299 0.000000 15 C 5.251930 5.119071 6.263675 6.602131 0.000000 16 C 4.006398 3.997957 4.998356 5.290863 1.329917 17 C 4.890022 5.787644 5.414268 6.380971 2.219923 18 H 5.444348 6.408866 5.462307 6.771129 2.815933 19 H 5.043728 6.248131 5.666489 6.644408 3.081954 20 O 5.713508 6.090595 6.559679 7.214465 1.391024 21 O 3.562926 4.408528 4.286323 5.008232 2.232451 22 H 6.082640 5.571166 7.189810 7.355777 1.078345 23 H 3.570334 3.096481 4.657242 4.616821 2.213676 16 17 18 19 20 16 C 0.000000 17 C 2.224628 0.000000 18 H 2.819522 1.104301 0.000000 19 H 3.086017 1.093468 1.810231 0.000000 20 O 2.237159 1.425827 2.074872 2.070362 0.000000 21 O 1.392484 1.428108 2.075588 2.071420 2.298931 22 H 2.206918 3.225950 3.733212 4.041811 2.109833 23 H 1.079055 3.229165 3.734076 4.044114 3.302171 21 22 23 21 O 0.000000 22 H 3.295463 0.000000 23 H 2.108466 2.798562 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 -2.374790 1.419178 0.031353 2 6 0 -2.806298 0.590462 1.163173 3 6 0 -2.598718 -0.736671 1.158194 4 6 0 -1.873982 -1.399435 0.008849 5 6 0 -2.078255 -0.643594 -1.317961 6 6 0 -2.010383 0.856051 -1.134328 7 1 0 -2.382922 2.501129 0.146620 8 1 0 -3.281221 1.077443 2.011846 9 1 0 -2.890035 -1.346755 2.010714 10 1 0 -0.798012 -1.436791 0.245346 11 1 0 -1.336316 -0.978012 -2.052029 12 1 0 -1.733622 1.472655 -1.987273 13 1 0 -2.196493 -2.441439 -0.103320 14 1 0 -3.064976 -0.894569 -1.743879 15 6 0 2.900024 1.189595 0.170061 16 6 0 1.667987 0.727620 -0.023186 17 6 0 3.022934 -1.026911 0.163114 18 1 0 3.013689 -1.432613 1.190150 19 1 0 3.412096 -1.764382 -0.544249 20 8 0 3.824709 0.151461 0.123356 21 8 0 1.696838 -0.651786 -0.211377 22 1 0 3.292053 2.184473 0.309200 23 1 0 0.702268 1.203696 -0.094579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1083457 0.4687799 0.4454514 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 570.9706700705 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001178 0.000277 -0.000043 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532635816 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0094 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 0.000007034 -0.000002184 0.000112255 2 6 -0.000001895 0.000054929 -0.000110767 3 6 0.000026250 -0.000114295 0.000034244 4 6 -0.000002917 0.000072556 0.000022861 5 6 0.000007463 0.000025811 0.000008665 6 6 0.000035808 -0.000044163 -0.000067828 7 1 -0.000010652 -0.000001180 -0.000015736 8 1 0.000000300 -0.000003496 0.000011935 9 1 -0.000005248 0.000034994 0.000007770 10 1 -0.000034836 -0.000012259 -0.000014449 11 1 -0.000011280 -0.000011917 0.000006351 12 1 -0.000017694 0.000023501 0.000017121 13 1 0.000005194 -0.000015377 -0.000008570 14 1 -0.000002321 -0.000007118 -0.000003614 15 6 -0.000056332 -0.000071987 0.000007973 16 6 0.000108851 0.000026678 0.000008811 17 6 -0.000010319 -0.000231347 0.000167698 18 1 -0.000021054 0.000041116 -0.000081456 19 1 -0.000007766 0.000064132 -0.000005006 20 8 0.000161713 0.000139290 -0.000078726 21 8 -0.000111844 0.000023738 -0.000025682 22 1 -0.000027427 0.000024764 0.000010484 23 1 -0.000031028 -0.000016187 -0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231347 RMS 0.000059776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000179645 RMS 0.000027837 Search for a local minimum. Step number 61 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 4.67D-07 DEPred=-1.27D-07 R=-3.67D+00 Trust test=-3.67D+00 RLast= 3.58D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 ITU= 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00019 0.00079 0.00164 0.00196 Eigenvalues --- 0.00396 0.00463 0.00772 0.01292 0.01678 Eigenvalues --- 0.01729 0.01880 0.02029 0.02280 0.02326 Eigenvalues --- 0.02565 0.03586 0.03895 0.04643 0.05374 Eigenvalues --- 0.05743 0.05884 0.06991 0.07982 0.09283 Eigenvalues --- 0.09667 0.10763 0.11159 0.11995 0.12589 Eigenvalues --- 0.14081 0.15858 0.15898 0.15996 0.16075 Eigenvalues --- 0.18005 0.18765 0.20777 0.21477 0.23551 Eigenvalues --- 0.27692 0.29566 0.29972 0.31034 0.31685 Eigenvalues --- 0.32208 0.32727 0.32943 0.33837 0.34026 Eigenvalues --- 0.34378 0.34760 0.35093 0.35108 0.35109 Eigenvalues --- 0.35154 0.36799 0.37382 0.38755 0.42703 Eigenvalues --- 0.53830 0.54404 0.55281 Eigenvalue 1 is 2.48D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.54225 0.39504 -0.35228 -0.35225 -0.34882 A25 D56 D52 D54 D47 1 -0.21247 0.16068 0.16031 0.15991 -0.13798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.59486046D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.21893 -0.03173 0.49791 0.53730 -0.22241 Iteration 1 RMS(Cart)= 0.01642358 RMS(Int)= 0.00016703 Iteration 2 RMS(Cart)= 0.00065247 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77345 -0.00006 -0.00023 0.00004 -0.00019 2.77326 R2 2.54147 0.00003 0.00011 -0.00003 0.00007 2.54154 R3 2.05622 0.00000 0.00000 -0.00001 -0.00001 2.05621 R4 2.53843 0.00004 0.00013 -0.00001 0.00011 2.53854 R5 2.05533 0.00001 0.00002 0.00000 0.00002 2.05535 R6 2.85686 -0.00002 -0.00008 0.00002 -0.00006 2.85680 R7 2.05612 -0.00001 -0.00003 0.00001 -0.00003 2.05610 R8 2.91131 0.00000 -0.00006 -0.00002 -0.00008 2.91124 R9 2.08302 -0.00003 -0.00005 -0.00006 -0.00011 2.08291 R10 2.07213 0.00001 0.00004 0.00002 0.00007 2.07220 R11 2.85796 -0.00001 -0.00008 -0.00002 -0.00010 2.85787 R12 2.07110 -0.00001 0.00002 0.00000 0.00003 2.07112 R13 2.08557 0.00001 0.00006 0.00003 0.00009 2.08566 R14 2.05652 -0.00001 -0.00004 0.00000 -0.00004 2.05648 R15 5.01725 0.00000 -0.00409 -0.00109 -0.00518 5.01207 R16 2.51318 -0.00005 -0.00007 -0.00008 -0.00015 2.51303 R17 2.62865 0.00003 0.00008 0.00012 0.00019 2.62885 R18 2.03778 0.00001 0.00005 0.00002 0.00007 2.03785 R19 2.63141 -0.00003 0.00002 -0.00002 0.00000 2.63142 R20 2.03912 0.00002 0.00007 -0.00001 0.00005 2.03917 R21 2.08683 -0.00009 -0.00025 -0.00003 -0.00027 2.08655 R22 2.06636 -0.00005 -0.00028 -0.00004 -0.00033 2.06603 R23 2.69442 0.00018 0.00065 -0.00009 0.00056 2.69499 R24 2.69873 0.00008 0.00014 0.00005 0.00020 2.69893 A1 2.10791 0.00001 0.00000 -0.00004 -0.00003 2.10787 A2 2.06869 0.00001 0.00013 0.00003 0.00015 2.06884 A3 2.10621 -0.00002 -0.00014 0.00000 -0.00014 2.10607 A4 2.10549 0.00003 0.00012 0.00002 0.00014 2.10562 A5 2.06838 0.00000 -0.00001 -0.00003 -0.00003 2.06835 A6 2.10916 -0.00002 -0.00011 0.00000 -0.00011 2.10905 A7 2.10601 -0.00004 -0.00031 -0.00001 -0.00032 2.10569 A8 2.10563 -0.00002 -0.00016 0.00001 -0.00015 2.10547 A9 2.06942 0.00005 0.00046 0.00000 0.00046 2.06988 A10 1.95639 0.00002 -0.00020 -0.00010 -0.00030 1.95608 A11 1.89620 0.00000 -0.00010 0.00006 -0.00004 1.89615 A12 1.93197 0.00000 0.00018 -0.00013 0.00005 1.93202 A13 1.90798 -0.00001 0.00028 0.00031 0.00059 1.90857 A14 1.91678 -0.00001 -0.00010 -0.00008 -0.00019 1.91659 A15 1.85130 0.00000 -0.00004 -0.00004 -0.00008 1.85122 A16 1.95623 0.00000 -0.00010 0.00002 -0.00008 1.95615 A17 1.91492 0.00000 0.00017 0.00016 0.00033 1.91525 A18 1.91702 -0.00001 -0.00020 -0.00010 -0.00030 1.91672 A19 1.93212 0.00000 0.00038 0.00006 0.00044 1.93255 A20 1.88860 0.00001 0.00001 0.00000 0.00001 1.88860 A21 1.85186 0.00000 -0.00028 -0.00014 -0.00043 1.85143 A22 2.10398 -0.00002 -0.00033 -0.00007 -0.00041 2.10357 A23 2.10714 -0.00002 -0.00014 0.00004 -0.00010 2.10704 A24 2.06926 0.00004 0.00043 0.00001 0.00044 2.06970 A25 2.62663 -0.00001 0.01313 0.00527 0.01840 2.64503 A26 1.93018 0.00005 0.00010 -0.00010 0.00000 1.93018 A27 2.31315 -0.00006 -0.00037 0.00008 -0.00029 2.31286 A28 2.03891 0.00001 0.00028 0.00000 0.00027 2.03919 A29 1.92256 0.00005 0.00010 0.00003 0.00014 1.92270 A30 2.32602 0.00000 0.00007 0.00004 0.00010 2.32612 A31 2.03382 -0.00005 -0.00020 -0.00006 -0.00026 2.03356 A32 1.93568 0.00003 0.00065 -0.00003 0.00061 1.93629 A33 1.91162 0.00000 -0.00013 0.00009 -0.00004 1.91158 A34 1.90987 -0.00001 -0.00011 -0.00014 -0.00025 1.90962 A35 1.91688 -0.00001 -0.00039 0.00014 -0.00025 1.91663 A36 1.91558 0.00000 0.00008 0.00004 0.00012 1.91570 A37 1.87314 -0.00001 -0.00011 -0.00011 -0.00022 1.87292 A38 1.81527 -0.00007 -0.00065 -0.00006 -0.00071 1.81456 A39 1.82366 -0.00001 -0.00049 0.00081 0.00029 1.82395 A40 2.41852 0.00003 0.00997 0.00048 0.01045 2.42897 A41 1.81729 -0.00002 -0.00049 -0.00008 -0.00059 1.81671 D1 0.23180 0.00001 0.00047 0.00021 0.00068 0.23248 D2 -2.92832 0.00000 0.00014 -0.00021 -0.00008 -2.92839 D3 -2.93952 0.00000 0.00007 0.00010 0.00018 -2.93934 D4 0.18354 -0.00001 -0.00026 -0.00032 -0.00058 0.18296 D5 0.03310 0.00000 0.00015 0.00009 0.00024 0.03334 D6 3.09308 0.00000 -0.00045 -0.00023 -0.00068 3.09240 D7 -3.07812 0.00001 0.00055 0.00020 0.00075 -3.07737 D8 -0.01814 0.00000 -0.00005 -0.00013 -0.00018 -0.01831 D9 0.03691 -0.00001 -0.00015 -0.00025 -0.00040 0.03651 D10 3.10754 0.00000 -0.00024 -0.00036 -0.00059 3.10695 D11 -3.08572 0.00000 0.00019 0.00018 0.00037 -3.08535 D12 -0.01509 0.00000 0.00011 0.00007 0.00018 -0.01491 D13 -0.51445 0.00000 -0.00067 0.00003 -0.00064 -0.51509 D14 1.59593 0.00000 -0.00052 0.00040 -0.00012 1.59581 D15 -2.66112 0.00000 -0.00053 0.00031 -0.00022 -2.66134 D16 2.69666 0.00000 -0.00057 0.00014 -0.00043 2.69623 D17 -1.47615 0.00000 -0.00041 0.00050 0.00009 -1.47606 D18 0.54999 0.00000 -0.00042 0.00041 -0.00001 0.54998 D19 0.71750 0.00001 0.00129 0.00027 0.00156 0.71906 D20 2.87146 0.00001 0.00183 0.00047 0.00230 2.87376 D21 -1.38251 0.00000 0.00148 0.00033 0.00180 -1.38071 D22 -1.38605 0.00001 0.00136 0.00005 0.00141 -1.38464 D23 0.76791 0.00001 0.00190 0.00025 0.00215 0.77006 D24 2.79712 0.00000 0.00155 0.00011 0.00165 2.79877 D25 2.87272 0.00001 0.00130 -0.00003 0.00128 2.87400 D26 -1.25650 0.00001 0.00184 0.00017 0.00202 -1.25448 D27 0.77271 0.00000 0.00149 0.00003 0.00152 0.77423 D28 -1.95151 0.00001 0.02030 0.01436 0.03466 -1.91685 D29 0.18842 0.00002 0.02016 0.01447 0.03463 0.22305 D30 2.25415 0.00000 0.02017 0.01450 0.03467 2.28882 D31 -0.51064 0.00000 -0.00099 -0.00033 -0.00133 -0.51197 D32 2.71081 0.00001 -0.00038 -0.00002 -0.00040 2.71042 D33 -2.65491 0.00000 -0.00142 -0.00059 -0.00201 -2.65692 D34 0.56655 0.00001 -0.00080 -0.00028 -0.00108 0.56547 D35 1.60581 0.00000 -0.00130 -0.00045 -0.00174 1.60407 D36 -1.45591 0.00001 -0.00068 -0.00013 -0.00082 -1.45673 D37 1.03722 0.00001 -0.03398 -0.01868 -0.05267 0.98455 D38 -2.93602 -0.00001 -0.02187 -0.01676 -0.03862 -2.97464 D39 -0.00017 0.00001 0.00008 0.00023 0.00030 0.00013 D40 -3.09647 0.00001 0.00090 -0.00019 0.00071 -3.09576 D41 3.09212 0.00001 0.00021 -0.00023 -0.00002 3.09210 D42 -0.00418 0.00001 0.00103 -0.00064 0.00039 -0.00379 D43 -0.20588 -0.00001 -0.00164 -0.00066 -0.00229 -0.20817 D44 2.97642 -0.00001 -0.00173 -0.00028 -0.00201 2.97440 D45 2.81899 0.00001 0.01463 0.00165 0.01627 2.83526 D46 0.20592 0.00000 0.00156 0.00029 0.00186 0.20778 D47 -0.35946 0.00002 0.01397 0.00199 0.01595 -0.34351 D48 -2.97253 0.00000 0.00090 0.00063 0.00154 -2.97100 D49 -1.74276 0.00002 0.00286 0.00100 0.00386 -1.73891 D50 2.41058 0.00000 0.00240 0.00089 0.00329 2.41387 D51 0.32903 0.00000 0.00259 0.00082 0.00341 0.33244 D52 -0.56851 0.00000 -0.01492 -0.00289 -0.01781 -0.58632 D53 1.74322 -0.00001 -0.00286 -0.00072 -0.00357 1.73965 D54 1.55936 0.00003 -0.01414 -0.00299 -0.01713 1.54223 D55 -2.41210 0.00002 -0.00208 -0.00082 -0.00290 -2.41499 D56 -2.64143 0.00001 -0.01464 -0.00285 -0.01750 -2.65893 D57 -0.32971 -0.00001 -0.00257 -0.00069 -0.00326 -0.33297 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.061485 0.001800 NO RMS Displacement 0.016686 0.001200 NO Predicted change in Energy=-9.105922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397412 1.317229 -0.060659 2 6 0 -2.683825 0.696395 1.237891 3 6 0 -2.418415 -0.603469 1.448768 4 6 0 -1.775619 -1.443800 0.368925 5 6 0 -2.138082 -0.947388 -1.043704 6 6 0 -2.119280 0.561864 -1.138103 7 1 0 -2.443012 2.401490 -0.139776 8 1 0 -3.098148 1.316452 2.029621 9 1 0 -2.600855 -1.055914 2.421310 10 1 0 -0.681687 -1.408144 0.499114 11 1 0 -1.455801 -1.390503 -1.778099 12 1 0 -1.951879 1.020696 -2.110583 13 1 0 -2.059926 -2.497335 0.476986 14 1 0 -3.148917 -1.297377 -1.315438 15 6 0 2.867622 1.285459 -0.359303 16 6 0 1.649825 0.751243 -0.352162 17 6 0 3.103706 -0.883384 0.049484 18 1 0 3.194909 -1.077480 1.132613 19 1 0 3.474212 -1.731789 -0.532090 20 8 0 3.838318 0.291549 -0.287725 21 8 0 1.734914 -0.636494 -0.274934 22 1 0 3.217096 2.301798 -0.447811 23 1 0 0.658078 1.169545 -0.428843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467548 0.000000 3 C 2.442927 1.343338 0.000000 4 C 2.862595 2.482010 1.511755 0.000000 5 C 2.482362 2.864530 2.531655 1.540559 0.000000 6 C 1.344924 2.445845 2.852960 2.532177 1.512318 7 H 1.088100 2.205291 3.399096 3.935790 3.482104 8 H 2.204609 1.087645 2.117906 3.482239 3.935991 9 H 3.439966 2.116117 1.088039 2.245831 3.497464 10 H 3.268748 2.997237 2.136719 1.102229 2.171099 11 H 3.341862 3.867735 3.458137 2.171367 1.095990 12 H 2.118637 3.442847 3.940120 3.500395 2.246388 13 H 3.867022 3.341876 2.158611 1.096560 2.172773 14 H 2.995897 3.272755 2.942104 2.178179 1.103684 15 C 5.273593 5.806599 5.897403 5.434966 5.523684 16 C 4.097004 4.616470 4.650717 4.131809 4.208541 17 C 5.925971 6.115842 5.703522 4.921780 5.354951 18 H 6.199401 6.141435 5.642166 5.042178 5.761429 19 H 6.632852 6.852031 6.318224 5.334369 5.689893 20 O 6.323600 6.710421 6.554630 5.912606 6.150108 21 O 4.575923 4.857003 4.496930 3.659254 3.960778 22 H 5.713315 6.343483 6.617898 6.294741 6.292077 23 H 3.081134 3.764330 4.016691 3.659083 3.560614 6 7 8 9 10 6 C 0.000000 7 H 2.117943 0.000000 8 H 3.400303 2.512528 0.000000 9 H 3.939358 4.305545 2.455370 0.000000 10 H 2.937360 4.245440 3.950337 2.738998 0.000000 11 H 2.159059 4.247104 4.952135 4.365562 2.405257 12 H 1.088240 2.455989 4.306123 5.027080 3.784596 13 H 3.459875 4.952337 4.246593 2.480059 1.756807 14 H 2.132692 3.944883 4.245480 3.784436 3.064652 15 C 5.098953 5.431073 6.426378 6.566436 4.537617 16 C 3.854831 4.418115 5.341873 5.387601 3.289919 17 C 5.547855 6.449209 6.871915 6.180400 3.847952 18 H 6.007013 6.745988 6.792503 5.937347 3.941910 19 H 6.075793 7.228516 7.684403 6.788654 4.294138 20 O 6.024051 6.627885 7.384787 7.114596 4.892700 21 O 4.127461 5.167464 5.699426 5.122942 2.652273 22 H 5.655156 5.669361 6.854990 7.304426 5.464508 23 H 2.930195 3.349329 4.491643 4.867924 3.049681 11 12 13 14 15 11 H 0.000000 12 H 2.484053 0.000000 13 H 2.583690 4.368493 0.000000 14 H 1.757661 2.727383 2.416316 0.000000 15 C 5.278801 5.134654 6.268145 6.616947 0.000000 16 C 4.033024 4.017079 5.000300 5.305909 1.329837 17 C 4.938251 5.818105 5.426850 6.413244 2.219622 18 H 5.495391 6.435067 5.482620 6.803340 2.813611 19 H 5.096474 6.285720 5.677234 6.683427 3.082465 20 O 5.751366 6.113988 6.569014 7.238946 1.391126 21 O 3.606757 4.439407 4.292892 5.036985 2.232499 22 H 6.102353 5.578919 7.192628 7.364304 1.078384 23 H 3.583688 3.108421 4.653395 4.622225 2.213676 16 17 18 19 20 16 C 0.000000 17 C 2.224206 0.000000 18 H 2.817102 1.104156 0.000000 19 H 3.086455 1.093294 1.810350 0.000000 20 O 2.237180 1.426125 2.074988 2.070310 0.000000 21 O 1.392486 1.428213 2.075389 2.071463 2.299073 22 H 2.206742 3.225763 3.730650 4.042652 2.110130 23 H 1.079083 3.228686 3.731324 4.044628 3.302230 21 22 23 21 O 0.000000 22 H 3.295499 0.000000 23 H 2.108327 2.798380 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 -2.369450 1.419926 0.049440 2 6 0 -2.786160 0.581861 1.179793 3 6 0 -2.582697 -0.745822 1.159372 4 6 0 -1.877913 -1.399579 -0.007369 5 6 0 -2.101686 -0.630792 -1.323505 6 6 0 -2.025203 0.866771 -1.127138 7 1 0 -2.372395 2.500770 0.174857 8 1 0 -3.246043 1.062288 2.040414 9 1 0 -2.862446 -1.362752 2.010822 10 1 0 -0.798545 -1.441993 0.211892 11 1 0 -1.374052 -0.961325 -2.073498 12 1 0 -1.760225 1.490686 -1.978480 13 1 0 -2.204950 -2.439688 -0.124266 14 1 0 -3.096548 -0.874353 -1.734659 15 6 0 2.897924 1.189251 0.160553 16 6 0 1.667054 0.722823 -0.028847 17 6 0 3.026649 -1.026629 0.166121 18 1 0 3.018438 -1.424025 1.196251 19 1 0 3.417407 -1.768273 -0.535708 20 8 0 3.825692 0.153600 0.116893 21 8 0 1.699493 -0.657342 -0.210809 22 1 0 3.286957 2.186047 0.294573 23 1 0 0.699810 1.195684 -0.101386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1023484 0.4686207 0.4454956 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 570.8519206078 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003012 -0.001454 0.000128 Ang= -0.38 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=164757679. 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) = -500.532636762 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 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 -0.000014888 -0.000007163 0.000034969 2 6 0.000029282 0.000034946 -0.000006822 3 6 0.000018520 -0.000012242 -0.000004600 4 6 -0.000050144 -0.000023709 0.000026726 5 6 -0.000019808 -0.000018635 -0.000020879 6 6 -0.000000258 -0.000015991 -0.000036651 7 1 -0.000001443 0.000003732 0.000002743 8 1 -0.000011130 -0.000007663 0.000002127 9 1 0.000000298 0.000007307 -0.000003690 10 1 0.000014063 0.000010639 -0.000002416 11 1 0.000008096 0.000003580 0.000007122 12 1 0.000012081 0.000006598 0.000006000 13 1 0.000004407 0.000002620 -0.000005245 14 1 0.000007586 0.000012680 0.000005482 15 6 0.000064945 -0.000006532 -0.000016857 16 6 -0.000082606 -0.000043891 0.000004683 17 6 -0.000035230 -0.000020438 0.000009625 18 1 0.000010140 0.000015750 -0.000001952 19 1 0.000005048 -0.000001416 -0.000026248 20 8 0.000018413 0.000020282 0.000030033 21 8 0.000051703 0.000021594 -0.000003714 22 1 -0.000014541 -0.000005343 0.000000564 23 1 -0.000014536 0.000023294 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082606 RMS 0.000022163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050788 RMS 0.000011292 Search for a local minimum. Step number 62 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -9.47D-07 DEPred=-9.11D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.96D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 ITU= -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00001 0.00062 0.00123 0.00175 Eigenvalues --- 0.00321 0.00572 0.00852 0.01329 0.01680 Eigenvalues --- 0.01754 0.01995 0.02090 0.02285 0.02454 Eigenvalues --- 0.03101 0.03366 0.03986 0.04657 0.05513 Eigenvalues --- 0.05888 0.06105 0.06782 0.07650 0.09109 Eigenvalues --- 0.09536 0.11025 0.11403 0.12048 0.12374 Eigenvalues --- 0.13696 0.15831 0.15910 0.15994 0.16047 Eigenvalues --- 0.17799 0.18642 0.21316 0.21616 0.24118 Eigenvalues --- 0.27355 0.29488 0.30024 0.31066 0.31621 Eigenvalues --- 0.32210 0.32731 0.32950 0.33862 0.34133 Eigenvalues --- 0.34352 0.34820 0.35070 0.35106 0.35109 Eigenvalues --- 0.35151 0.36627 0.37394 0.38399 0.42727 Eigenvalues --- 0.53679 0.54852 0.55906 Eigenvalue 1 is 4.16D-06 Eigenvector: D37 D47 A40 D45 D30 1 0.47850 -0.34097 -0.30215 -0.28109 -0.23603 D28 D29 D52 D56 D38 1 -0.22456 -0.22393 0.18556 0.18168 0.18146 Eigenvalue 2 is 1.18D-05 Eigenvector: D38 D28 D29 A40 D30 1 0.34928 -0.28431 -0.27878 0.27055 -0.26857 D37 D47 A25 A39 D36 1 0.26540 0.22566 -0.19042 -0.17600 0.16388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-5.29365535D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68493 -0.01760 0.51657 -0.22625 0.04235 Iteration 1 RMS(Cart)= 0.00253906 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77326 -0.00002 -0.00003 -0.00004 -0.00007 2.77319 R2 2.54154 0.00003 0.00002 0.00007 0.00009 2.54162 R3 2.05621 0.00000 0.00001 -0.00001 0.00000 2.05621 R4 2.53854 0.00001 0.00000 -0.00001 -0.00002 2.53853 R5 2.05535 0.00000 0.00000 0.00002 0.00002 2.05537 R6 2.85680 -0.00001 -0.00002 0.00002 -0.00001 2.85680 R7 2.05610 -0.00001 0.00000 -0.00005 -0.00005 2.05605 R8 2.91124 0.00001 0.00004 -0.00002 0.00002 2.91125 R9 2.08291 0.00002 -0.00001 0.00011 0.00010 2.08301 R10 2.07220 0.00000 -0.00001 0.00001 0.00000 2.07220 R11 2.85787 0.00000 0.00002 -0.00015 -0.00014 2.85773 R12 2.07112 0.00000 0.00000 0.00002 0.00001 2.07114 R13 2.08566 -0.00001 -0.00004 0.00009 0.00005 2.08571 R14 2.05648 0.00000 0.00000 0.00002 0.00002 2.05650 R15 5.01207 0.00000 0.00382 -0.00397 -0.00014 5.01193 R16 2.51303 0.00005 0.00000 -0.00003 -0.00003 2.51300 R17 2.62885 0.00000 -0.00006 0.00005 -0.00001 2.62883 R18 2.03785 -0.00001 0.00000 -0.00002 -0.00003 2.03782 R19 2.63142 -0.00002 0.00001 -0.00005 -0.00004 2.63138 R20 2.03917 0.00002 0.00003 0.00003 0.00006 2.03923 R21 2.08655 0.00000 -0.00001 -0.00005 -0.00007 2.08649 R22 2.06603 0.00002 0.00005 0.00000 0.00004 2.06607 R23 2.69499 0.00001 0.00005 0.00004 0.00009 2.69508 R24 2.69893 -0.00001 -0.00001 0.00017 0.00016 2.69909 A1 2.10787 0.00001 0.00002 -0.00004 -0.00002 2.10785 A2 2.06884 -0.00001 0.00001 0.00000 0.00002 2.06886 A3 2.10607 0.00000 -0.00004 0.00003 -0.00001 2.10606 A4 2.10562 0.00000 -0.00001 0.00006 0.00005 2.10567 A5 2.06835 0.00001 0.00005 -0.00015 -0.00010 2.06825 A6 2.10905 -0.00001 -0.00004 0.00010 0.00006 2.10911 A7 2.10569 0.00000 0.00005 -0.00014 -0.00008 2.10561 A8 2.10547 -0.00001 -0.00005 0.00006 0.00001 2.10549 A9 2.06988 0.00001 -0.00001 0.00011 0.00010 2.06998 A10 1.95608 0.00001 0.00012 -0.00001 0.00011 1.95619 A11 1.89615 -0.00001 0.00003 -0.00020 -0.00018 1.89598 A12 1.93202 0.00001 0.00000 0.00013 0.00013 1.93215 A13 1.90857 -0.00001 -0.00013 -0.00009 -0.00022 1.90835 A14 1.91659 0.00000 0.00000 0.00021 0.00021 1.91680 A15 1.85122 0.00001 -0.00003 -0.00004 -0.00007 1.85115 A16 1.95615 -0.00001 0.00003 0.00001 0.00003 1.95618 A17 1.91525 0.00000 -0.00012 -0.00002 -0.00014 1.91511 A18 1.91672 0.00000 0.00007 0.00015 0.00022 1.91694 A19 1.93255 0.00000 -0.00005 -0.00002 -0.00007 1.93249 A20 1.88860 0.00000 0.00001 0.00008 0.00008 1.88869 A21 1.85143 0.00000 0.00007 -0.00019 -0.00012 1.85131 A22 2.10357 -0.00001 0.00010 0.00005 0.00015 2.10372 A23 2.10704 0.00000 -0.00006 -0.00001 -0.00007 2.10697 A24 2.06970 0.00001 -0.00004 -0.00004 -0.00007 2.06963 A25 2.64503 -0.00003 -0.00533 0.00473 -0.00060 2.64443 A26 1.93018 0.00001 0.00011 0.00004 0.00014 1.93033 A27 2.31286 -0.00002 -0.00015 0.00014 -0.00001 2.31285 A28 2.03919 0.00000 0.00005 -0.00019 -0.00014 2.03905 A29 1.92270 -0.00003 -0.00007 0.00014 0.00006 1.92276 A30 2.32612 0.00000 -0.00006 0.00022 0.00015 2.32628 A31 2.03356 0.00003 0.00013 -0.00031 -0.00018 2.03339 A32 1.93629 0.00001 -0.00005 0.00015 0.00010 1.93639 A33 1.91158 -0.00002 -0.00008 -0.00003 -0.00011 1.91147 A34 1.90962 0.00000 0.00005 0.00017 0.00023 1.90984 A35 1.91663 0.00000 0.00004 -0.00023 -0.00019 1.91644 A36 1.91570 0.00000 0.00003 -0.00021 -0.00018 1.91552 A37 1.87292 0.00001 0.00002 0.00014 0.00016 1.87308 A38 1.81456 -0.00001 0.00012 0.00011 0.00023 1.81479 A39 1.82395 -0.00003 -0.00075 0.00006 -0.00069 1.82326 A40 2.42897 0.00001 -0.00062 0.00236 0.00174 2.43071 A41 1.81671 0.00002 0.00022 0.00008 0.00030 1.81701 D1 0.23248 -0.00001 -0.00019 0.00002 -0.00016 0.23232 D2 -2.92839 0.00000 -0.00012 0.00069 0.00056 -2.92783 D3 -2.93934 0.00000 -0.00027 -0.00026 -0.00053 -2.93988 D4 0.18296 0.00001 -0.00020 0.00040 0.00020 0.18316 D5 0.03334 0.00001 -0.00010 -0.00045 -0.00055 0.03279 D6 3.09240 0.00001 -0.00006 -0.00049 -0.00055 3.09185 D7 -3.07737 0.00000 -0.00002 -0.00016 -0.00018 -3.07755 D8 -0.01831 0.00001 0.00002 -0.00019 -0.00018 -0.01849 D9 0.03651 0.00000 0.00012 0.00048 0.00060 0.03711 D10 3.10695 0.00000 0.00000 0.00105 0.00105 3.10800 D11 -3.08535 -0.00001 0.00005 -0.00020 -0.00014 -3.08549 D12 -0.01491 -0.00001 -0.00006 0.00037 0.00031 -0.01460 D13 -0.51509 0.00001 0.00019 -0.00053 -0.00033 -0.51542 D14 1.59581 -0.00001 0.00013 -0.00079 -0.00066 1.59515 D15 -2.66134 0.00000 0.00011 -0.00088 -0.00077 -2.66211 D16 2.69623 0.00001 0.00031 -0.00108 -0.00077 2.69546 D17 -1.47606 -0.00001 0.00024 -0.00134 -0.00110 -1.47716 D18 0.54998 0.00000 0.00023 -0.00144 -0.00121 0.54877 D19 0.71906 -0.00001 -0.00047 0.00013 -0.00035 0.71871 D20 2.87376 -0.00001 -0.00060 0.00009 -0.00051 2.87325 D21 -1.38071 -0.00001 -0.00055 -0.00007 -0.00062 -1.38133 D22 -1.38464 0.00001 -0.00050 0.00045 -0.00005 -1.38469 D23 0.77006 0.00001 -0.00063 0.00041 -0.00022 0.76984 D24 2.79877 0.00001 -0.00057 0.00025 -0.00032 2.79845 D25 2.87400 0.00001 -0.00039 0.00043 0.00004 2.87404 D26 -1.25448 0.00000 -0.00052 0.00040 -0.00012 -1.25461 D27 0.77423 0.00001 -0.00046 0.00023 -0.00023 0.77400 D28 -1.91685 0.00001 -0.00936 0.01279 0.00343 -1.91342 D29 0.22305 0.00001 -0.00927 0.01259 0.00332 0.22637 D30 2.28882 0.00000 -0.00936 0.01277 0.00341 2.29223 D31 -0.51197 0.00000 0.00044 0.00037 0.00081 -0.51116 D32 2.71042 0.00000 0.00040 0.00040 0.00080 2.71122 D33 -2.65692 0.00001 0.00061 0.00041 0.00102 -2.65590 D34 0.56547 0.00000 0.00057 0.00044 0.00102 0.56649 D35 1.60407 0.00000 0.00055 0.00061 0.00116 1.60522 D36 -1.45673 0.00000 0.00051 0.00064 0.00115 -1.45558 D37 0.98455 0.00000 0.01329 -0.01585 -0.00256 0.98199 D38 -2.97464 0.00000 0.01149 -0.01217 -0.00068 -2.97531 D39 0.00013 0.00000 0.00013 0.00017 0.00031 0.00043 D40 -3.09576 0.00000 0.00017 -0.00101 -0.00084 -3.09661 D41 3.09210 0.00000 0.00029 -0.00013 0.00015 3.09226 D42 -0.00379 0.00000 0.00032 -0.00132 -0.00099 -0.00478 D43 -0.20817 0.00001 0.00049 0.00063 0.00112 -0.20705 D44 2.97440 0.00001 0.00037 0.00087 0.00124 2.97564 D45 2.83526 0.00000 -0.00207 0.00257 0.00050 2.83576 D46 0.20778 0.00000 -0.00068 -0.00091 -0.00159 0.20618 D47 -0.34351 0.00000 -0.00211 0.00355 0.00144 -0.34207 D48 -2.97100 0.00000 -0.00072 0.00007 -0.00065 -2.97164 D49 -1.73891 -0.00001 -0.00096 -0.00146 -0.00241 -1.74132 D50 2.41387 -0.00001 -0.00086 -0.00148 -0.00234 2.41153 D51 0.33244 -0.00001 -0.00093 -0.00119 -0.00211 0.33033 D52 -0.58632 0.00000 0.00298 -0.00223 0.00075 -0.58557 D53 1.73965 -0.00001 0.00092 0.00143 0.00235 1.74200 D54 1.54223 0.00002 0.00297 -0.00206 0.00090 1.54313 D55 -2.41499 0.00000 0.00091 0.00160 0.00251 -2.41248 D56 -2.65893 0.00001 0.00304 -0.00237 0.00066 -2.65827 D57 -0.33297 0.00000 0.00098 0.00129 0.00227 -0.33069 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008842 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-1.802229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394168 1.317273 -0.061592 2 6 0 -2.681274 0.697550 1.237291 3 6 0 -2.418098 -0.602666 1.448744 4 6 0 -1.776387 -1.444382 0.369341 5 6 0 -2.137936 -0.948223 -1.043622 6 6 0 -2.117485 0.560889 -1.138752 7 1 0 -2.438383 2.401543 -0.141332 8 1 0 -3.094921 1.318629 2.028585 9 1 0 -2.601964 -1.054533 2.421259 10 1 0 -0.682370 -1.409814 0.499570 11 1 0 -1.455751 -1.392362 -1.777499 12 1 0 -1.950079 1.018998 -2.111583 13 1 0 -2.061749 -2.497573 0.478008 14 1 0 -3.148969 -1.297376 -1.315799 15 6 0 2.864613 1.286374 -0.357339 16 6 0 1.647423 0.750814 -0.350068 17 6 0 3.103648 -0.883037 0.047968 18 1 0 3.196981 -1.080091 1.130346 19 1 0 3.474153 -1.729295 -0.536769 20 8 0 3.836577 0.293619 -0.287098 21 8 0 1.733985 -0.636859 -0.273684 22 1 0 3.212911 2.303154 -0.445258 23 1 0 0.655062 1.168010 -0.425236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467509 0.000000 3 C 2.442919 1.343330 0.000000 4 C 2.862534 2.481941 1.511751 0.000000 5 C 2.482441 2.864672 2.531756 1.540569 0.000000 6 C 1.344970 2.445836 2.852957 2.532154 1.512246 7 H 1.088097 2.205264 3.399121 3.935755 3.482145 8 H 2.204517 1.087653 2.117942 3.482220 3.936101 9 H 3.439941 2.116097 1.088014 2.245869 3.497430 10 H 3.268357 2.996803 2.136626 1.102283 2.170985 11 H 3.341719 3.867634 3.458089 2.171275 1.095998 12 H 2.118643 3.442809 3.940148 3.500485 2.246284 13 H 3.867133 3.342025 2.158700 1.096563 2.172934 14 H 2.996522 3.273642 2.942701 2.178368 1.103710 15 C 5.267182 5.800553 5.893848 5.433597 5.521766 16 C 4.091279 4.610875 4.647161 4.130244 4.206743 17 C 5.922783 6.113760 5.703548 4.922716 5.354439 18 H 6.199115 6.142095 5.644327 5.044426 5.762366 19 H 6.629070 6.850266 6.319033 5.335765 5.688806 20 O 6.318300 6.705915 6.552667 5.912439 6.148927 21 O 4.572228 4.853679 4.495301 3.659001 3.959991 22 H 5.706006 6.336430 6.613569 6.292908 6.289758 23 H 3.074463 3.757188 4.011410 3.656213 3.558325 6 7 8 9 10 6 C 0.000000 7 H 2.117978 0.000000 8 H 3.400231 2.512426 0.000000 9 H 3.939287 4.305589 2.455423 0.000000 10 H 2.937230 4.245089 3.950024 2.739334 0.000000 11 H 2.158953 4.246919 4.952033 4.365490 2.404884 12 H 1.088250 2.455965 4.305976 5.027041 3.784750 13 H 3.459943 4.952451 4.246779 2.480003 1.756807 14 H 2.132710 3.945416 4.246328 3.784678 3.064688 15 C 5.094922 5.423286 6.419480 6.563834 4.537049 16 C 3.851315 4.411609 5.335751 5.384870 3.289093 17 C 5.545580 6.445030 6.869675 6.181903 3.849074 18 H 6.007093 6.745093 6.793286 5.940949 3.944105 19 H 6.072375 7.223454 7.682683 6.791497 4.295667 20 O 6.020598 6.621157 7.379614 7.113896 4.892997 21 O 4.125138 5.163145 5.695851 5.122267 2.652198 22 H 5.650623 5.660316 6.846746 7.300942 5.463703 23 H 2.926553 3.342395 4.484005 4.863173 3.047814 11 12 13 14 15 11 H 0.000000 12 H 2.484075 0.000000 13 H 2.583803 4.368606 0.000000 14 H 1.757605 2.726939 2.416664 0.000000 15 C 5.278070 5.131288 6.267783 6.614951 0.000000 16 C 4.032425 4.014583 4.999568 5.304064 1.329823 17 C 4.937597 5.815630 5.428903 6.413014 2.219856 18 H 5.495543 6.434944 5.485348 6.804551 2.814931 19 H 5.094791 6.281357 5.680338 6.682753 3.081882 20 O 5.750875 6.110672 6.570113 7.237910 1.391119 21 O 3.606475 4.437574 4.293588 5.036420 2.232520 22 H 6.101484 5.575138 7.191762 7.361737 1.078370 23 H 3.583245 3.106884 4.651173 4.619727 2.213761 16 17 18 19 20 16 C 0.000000 17 C 2.224521 0.000000 18 H 2.818682 1.104121 0.000000 19 H 3.085893 1.093317 1.810404 0.000000 20 O 2.237272 1.426175 2.074924 2.070233 0.000000 21 O 1.392467 1.428299 2.075599 2.071428 2.299318 22 H 2.206711 3.225992 3.732175 4.041939 2.110025 23 H 1.079113 3.228977 3.732982 4.044019 3.302376 21 22 23 21 O 0.000000 22 H 3.295502 0.000000 23 H 2.108221 2.798490 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 -2.365683 1.420475 0.046179 2 6 0 -2.783060 0.585797 1.178738 3 6 0 -2.582184 -0.742314 1.161224 4 6 0 -1.878918 -1.399917 -0.004265 5 6 0 -2.101824 -0.633907 -1.322179 6 6 0 -2.023270 0.863941 -1.129393 7 1 0 -2.366931 2.501621 0.168965 8 1 0 -3.241937 1.069074 2.038311 9 1 0 -2.863316 -1.356859 2.013910 10 1 0 -0.799477 -1.443220 0.214727 11 1 0 -1.374572 -0.967178 -2.071343 12 1 0 -1.758294 1.485471 -1.982491 13 1 0 -2.207300 -2.439903 -0.118477 14 1 0 -3.096946 -0.877143 -1.732965 15 6 0 2.895214 1.189460 0.159321 16 6 0 1.664755 0.721563 -0.029018 17 6 0 3.026661 -1.026490 0.165952 18 1 0 3.020633 -1.424721 1.195738 19 1 0 3.417468 -1.766913 -0.537175 20 8 0 3.824158 0.154836 0.116546 21 8 0 1.698394 -0.658818 -0.208963 22 1 0 3.283287 2.186812 0.291874 23 1 0 0.696826 1.193161 -0.101091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1019081 0.4690801 0.4459059 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 570.9321461379 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001037 -0.000034 0.000080 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532636727 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0094 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 -0.000005517 -0.000034349 -0.000014406 2 6 -0.000006688 0.000036789 0.000011985 3 6 -0.000006595 -0.000011233 -0.000025014 4 6 0.000012709 -0.000021292 0.000039704 5 6 -0.000033996 -0.000063495 -0.000024818 6 6 -0.000009781 0.000048255 -0.000016320 7 1 -0.000004874 0.000004973 -0.000001750 8 1 -0.000003191 -0.000015212 0.000006454 9 1 0.000020986 0.000004368 0.000014162 10 1 -0.000016591 0.000003287 -0.000005666 11 1 0.000006604 0.000007551 0.000004323 12 1 0.000021603 0.000004225 0.000012646 13 1 -0.000008743 0.000012067 -0.000013510 14 1 0.000014047 0.000020669 0.000019456 15 6 0.000067404 -0.000002237 -0.000037998 16 6 -0.000084817 -0.000042440 0.000064212 17 6 -0.000034548 0.000000414 -0.000019010 18 1 -0.000013234 -0.000004192 -0.000001671 19 1 0.000010630 -0.000024408 0.000001028 20 8 -0.000016943 0.000028027 0.000011014 21 8 0.000091505 0.000016546 -0.000007649 22 1 -0.000015758 0.000005761 0.000005975 23 1 0.000015788 0.000025923 -0.000023150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091505 RMS 0.000027232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043104 RMS 0.000011952 Search for a local minimum. Step number 63 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 3.52D-08 DEPred=-1.80D-07 R=-1.95D-01 Trust test=-1.95D-01 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 ITU= 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00000 0.00115 0.00128 0.00266 Eigenvalues --- 0.00504 0.00700 0.01124 0.01304 0.01557 Eigenvalues --- 0.01722 0.02004 0.02020 0.02299 0.02413 Eigenvalues --- 0.02677 0.03171 0.04128 0.04806 0.05679 Eigenvalues --- 0.05965 0.06414 0.06894 0.07603 0.09078 Eigenvalues --- 0.09496 0.10996 0.11307 0.12034 0.12526 Eigenvalues --- 0.14408 0.15781 0.15930 0.15995 0.16037 Eigenvalues --- 0.17883 0.18563 0.21351 0.21949 0.24832 Eigenvalues --- 0.27016 0.28628 0.29874 0.30985 0.31643 Eigenvalues --- 0.32164 0.32728 0.32881 0.33686 0.34245 Eigenvalues --- 0.34557 0.34864 0.35099 0.35109 0.35150 Eigenvalues --- 0.35293 0.36574 0.37334 0.38379 0.42506 Eigenvalues --- 0.53785 0.54872 0.55083 Eigenvalue 1 is 5.10D-07 Eigenvector: D37 D38 D30 D28 D29 1 0.53566 0.40953 -0.37950 -0.37825 -0.37555 A25 D52 D56 D54 D47 1 -0.19291 0.12704 0.12560 0.12404 -0.10253 Eigenvalue 2 is 1.52D-06 Eigenvector: D45 D38 D47 D54 D56 1 0.36647 0.36105 0.33501 -0.32282 -0.32207 D52 A40 A25 D30 D29 1 -0.31976 0.29243 0.14912 -0.12527 -0.12507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.75211200D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.47731 0.41953 -0.01979 0.03884 0.08411 Iteration 1 RMS(Cart)= 0.00578100 RMS(Int)= 0.00001424 Iteration 2 RMS(Cart)= 0.00008367 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77319 0.00001 0.00002 -0.00008 -0.00007 2.77312 R2 2.54162 -0.00001 -0.00003 0.00007 0.00003 2.54166 R3 2.05621 0.00001 0.00000 0.00001 0.00001 2.05622 R4 2.53853 0.00001 0.00002 0.00001 0.00003 2.53855 R5 2.05537 0.00000 -0.00001 0.00000 0.00000 2.05536 R6 2.85680 0.00000 -0.00001 -0.00001 -0.00002 2.85677 R7 2.05605 0.00001 0.00002 -0.00002 0.00000 2.05605 R8 2.91125 0.00001 0.00000 0.00008 0.00008 2.91133 R9 2.08301 0.00000 -0.00005 -0.00001 -0.00007 2.08295 R10 2.07220 -0.00001 0.00000 0.00001 0.00001 2.07221 R11 2.85773 0.00004 0.00007 0.00004 0.00011 2.85784 R12 2.07114 0.00000 -0.00001 -0.00001 -0.00001 2.07112 R13 2.08571 -0.00002 -0.00003 -0.00003 -0.00006 2.08565 R14 2.05650 -0.00001 -0.00001 0.00001 -0.00001 2.05649 R15 5.01193 0.00002 0.00046 0.00156 0.00202 5.01395 R16 2.51300 0.00003 0.00001 -0.00012 -0.00011 2.51290 R17 2.62883 -0.00002 -0.00001 -0.00015 -0.00016 2.62867 R18 2.03782 0.00000 0.00001 0.00000 0.00002 2.03784 R19 2.63138 -0.00001 0.00002 -0.00007 -0.00005 2.63133 R20 2.03923 0.00000 -0.00002 0.00007 0.00005 2.03928 R21 2.08649 0.00000 0.00002 -0.00012 -0.00010 2.08639 R22 2.06607 0.00002 -0.00003 0.00009 0.00006 2.06613 R23 2.69508 0.00002 0.00001 0.00023 0.00024 2.69532 R24 2.69909 -0.00003 -0.00008 0.00024 0.00016 2.69926 A1 2.10785 0.00001 0.00002 0.00005 0.00007 2.10793 A2 2.06886 -0.00001 0.00000 0.00005 0.00005 2.06891 A3 2.10606 -0.00001 -0.00001 -0.00010 -0.00011 2.10595 A4 2.10567 -0.00001 -0.00002 0.00001 -0.00001 2.10567 A5 2.06825 0.00002 0.00006 0.00007 0.00013 2.06838 A6 2.10911 -0.00001 -0.00005 -0.00008 -0.00013 2.10898 A7 2.10561 0.00001 0.00004 0.00007 0.00011 2.10572 A8 2.10549 -0.00001 -0.00002 -0.00015 -0.00017 2.10532 A9 2.06998 0.00000 -0.00003 0.00006 0.00003 2.07001 A10 1.95619 0.00000 -0.00004 -0.00003 -0.00007 1.95613 A11 1.89598 0.00000 0.00008 -0.00020 -0.00012 1.89586 A12 1.93215 0.00000 -0.00004 0.00002 -0.00002 1.93213 A13 1.90835 0.00001 0.00007 0.00019 0.00026 1.90861 A14 1.91680 -0.00001 -0.00011 -0.00004 -0.00015 1.91665 A15 1.85115 0.00000 0.00004 0.00007 0.00011 1.85126 A16 1.95618 0.00000 -0.00002 0.00005 0.00003 1.95621 A17 1.91511 0.00000 0.00005 0.00005 0.00009 1.91520 A18 1.91694 0.00000 -0.00010 0.00000 -0.00010 1.91684 A19 1.93249 0.00000 0.00004 0.00008 0.00012 1.93261 A20 1.88869 -0.00001 -0.00004 -0.00009 -0.00014 1.88855 A21 1.85131 0.00001 0.00008 -0.00010 -0.00002 1.85129 A22 2.10372 -0.00001 -0.00007 -0.00006 -0.00013 2.10358 A23 2.10697 0.00000 0.00002 -0.00005 -0.00003 2.10693 A24 2.06963 0.00001 0.00005 0.00011 0.00016 2.06979 A25 2.64443 0.00004 -0.00040 0.00601 0.00561 2.65004 A26 1.93033 0.00000 -0.00005 0.00006 0.00001 1.93034 A27 2.31285 -0.00001 -0.00004 -0.00015 -0.00019 2.31266 A28 2.03905 0.00002 0.00010 0.00010 0.00020 2.03925 A29 1.92276 -0.00002 -0.00003 0.00019 0.00016 1.92292 A30 2.32628 -0.00002 -0.00009 -0.00008 -0.00017 2.32611 A31 2.03339 0.00004 0.00010 -0.00009 0.00001 2.03339 A32 1.93639 -0.00001 -0.00002 -0.00010 -0.00013 1.93627 A33 1.91147 0.00001 0.00003 -0.00005 -0.00001 1.91145 A34 1.90984 -0.00002 -0.00010 0.00022 0.00012 1.90996 A35 1.91644 0.00001 0.00008 -0.00006 0.00001 1.91645 A36 1.91552 0.00001 0.00010 -0.00003 0.00007 1.91559 A37 1.87308 -0.00001 -0.00008 0.00002 -0.00006 1.87302 A38 1.81479 0.00001 -0.00013 0.00023 0.00010 1.81489 A39 1.82326 -0.00001 0.00024 0.00130 0.00154 1.82480 A40 2.43071 -0.00001 -0.00090 0.00082 -0.00008 2.43062 A41 1.81701 0.00002 -0.00015 0.00010 -0.00005 1.81696 D1 0.23232 0.00000 0.00005 -0.00032 -0.00027 0.23205 D2 -2.92783 0.00000 -0.00030 -0.00034 -0.00064 -2.92847 D3 -2.93988 0.00000 0.00022 -0.00017 0.00005 -2.93982 D4 0.18316 0.00000 -0.00012 -0.00019 -0.00032 0.18284 D5 0.03279 0.00001 0.00028 0.00036 0.00064 0.03343 D6 3.09185 0.00001 0.00029 0.00025 0.00054 3.09238 D7 -3.07755 0.00000 0.00010 0.00021 0.00031 -3.07724 D8 -0.01849 0.00001 0.00011 0.00010 0.00020 -0.01829 D9 0.03711 0.00000 -0.00027 0.00006 -0.00021 0.03689 D10 3.10800 -0.00001 -0.00053 -0.00022 -0.00075 3.10725 D11 -3.08549 0.00000 0.00008 0.00008 0.00016 -3.08533 D12 -0.01460 -0.00001 -0.00017 -0.00020 -0.00038 -0.01498 D13 -0.51542 0.00000 0.00017 0.00015 0.00032 -0.51510 D14 1.59515 0.00001 0.00029 0.00023 0.00053 1.59568 D15 -2.66211 0.00001 0.00037 0.00021 0.00057 -2.66153 D16 2.69546 0.00001 0.00042 0.00043 0.00086 2.69632 D17 -1.47716 0.00001 0.00054 0.00052 0.00106 -1.47610 D18 0.54877 0.00001 0.00062 0.00049 0.00111 0.54988 D19 0.71871 0.00000 0.00013 -0.00010 0.00003 0.71875 D20 2.87325 -0.00001 0.00020 0.00007 0.00028 2.87352 D21 -1.38133 0.00001 0.00027 -0.00002 0.00025 -1.38108 D22 -1.38469 0.00000 0.00001 0.00004 0.00005 -1.38464 D23 0.76984 0.00000 0.00008 0.00022 0.00030 0.77014 D24 2.79845 0.00001 0.00014 0.00013 0.00027 2.79872 D25 2.87404 0.00000 -0.00002 -0.00012 -0.00015 2.87390 D26 -1.25461 -0.00001 0.00005 0.00005 0.00010 -1.25451 D27 0.77400 0.00000 0.00011 -0.00004 0.00007 0.77408 D28 -1.91342 0.00000 -0.00349 0.01528 0.01179 -1.90163 D29 0.22637 0.00000 -0.00344 0.01523 0.01180 0.23817 D30 2.29223 0.00000 -0.00350 0.01532 0.01182 2.30405 D31 -0.51116 -0.00001 -0.00036 -0.00016 -0.00052 -0.51169 D32 2.71122 -0.00001 -0.00037 -0.00005 -0.00042 2.71080 D33 -2.65590 0.00000 -0.00044 -0.00032 -0.00075 -2.65665 D34 0.56649 0.00000 -0.00045 -0.00020 -0.00065 0.56584 D35 1.60522 -0.00001 -0.00053 -0.00019 -0.00072 1.60450 D36 -1.45558 -0.00001 -0.00053 -0.00008 -0.00061 -1.45619 D37 0.98199 0.00000 0.00362 -0.02007 -0.01645 0.96553 D38 -2.97531 0.00000 0.00245 -0.01629 -0.01384 -2.98916 D39 0.00043 -0.00001 -0.00017 -0.00016 -0.00033 0.00010 D40 -3.09661 0.00000 0.00051 -0.00061 -0.00010 -3.09671 D41 3.09226 0.00000 -0.00001 0.00016 0.00015 3.09241 D42 -0.00478 0.00002 0.00067 -0.00029 0.00038 -0.00440 D43 -0.20705 0.00002 -0.00053 0.00102 0.00049 -0.20656 D44 2.97564 0.00001 -0.00066 0.00076 0.00010 2.97575 D45 2.83576 0.00000 -0.00038 0.00174 0.00135 2.83711 D46 0.20618 0.00001 0.00080 -0.00078 0.00002 0.20621 D47 -0.34207 -0.00002 -0.00094 0.00211 0.00116 -0.34091 D48 -2.97164 0.00000 0.00024 -0.00041 -0.00017 -2.97182 D49 -1.74132 0.00001 0.00118 -0.00177 -0.00059 -1.74191 D50 2.41153 0.00000 0.00114 -0.00157 -0.00043 2.41110 D51 0.33033 -0.00001 0.00103 -0.00151 -0.00048 0.32984 D52 -0.58557 0.00001 -0.00013 -0.00256 -0.00269 -0.58826 D53 1.74200 0.00000 -0.00119 0.00153 0.00035 1.74235 D54 1.54313 0.00000 -0.00016 -0.00256 -0.00272 1.54041 D55 -2.41248 -0.00001 -0.00122 0.00153 0.00031 -2.41217 D56 -2.65827 0.00001 -0.00006 -0.00264 -0.00270 -2.66097 D57 -0.33069 0.00000 -0.00112 0.00145 0.00033 -0.33036 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.020983 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-2.595501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394646 1.316950 -0.061377 2 6 0 -2.676477 0.696834 1.238435 3 6 0 -2.413494 -0.603735 1.448046 4 6 0 -1.777616 -1.445643 0.365362 5 6 0 -2.144964 -0.948244 -1.045713 6 6 0 -2.123130 0.560950 -1.140141 7 1 0 -2.438204 2.401305 -0.140410 8 1 0 -3.085711 1.317838 2.032075 9 1 0 -2.592811 -1.055614 2.421407 10 1 0 -0.683046 -1.412518 0.490940 11 1 0 -1.466854 -1.392935 -1.783014 12 1 0 -1.959198 1.019533 -2.113337 13 1 0 -2.063947 -2.498511 0.474636 14 1 0 -3.157705 -1.295872 -1.313315 15 6 0 2.866941 1.286810 -0.357470 16 6 0 1.649994 0.750804 -0.353102 17 6 0 3.105254 -0.881525 0.054627 18 1 0 3.194818 -1.075967 1.137743 19 1 0 3.478277 -1.729079 -0.526685 20 8 0 3.838977 0.294735 -0.280634 21 8 0 1.736609 -0.636609 -0.272650 22 1 0 3.214954 2.303575 -0.446794 23 1 0 0.657800 1.167557 -0.433147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467474 0.000000 3 C 2.442896 1.343345 0.000000 4 C 2.862648 2.482019 1.511740 0.000000 5 C 2.482411 2.864633 2.531725 1.540611 0.000000 6 C 1.344987 2.445870 2.852983 2.532259 1.512303 7 H 1.088104 2.205268 3.399128 3.935885 3.482103 8 H 2.204566 1.087651 2.117878 3.482223 3.936104 9 H 3.439846 2.116010 1.088017 2.245882 3.497573 10 H 3.268735 2.996979 2.136501 1.102248 2.171188 11 H 3.341902 3.867748 3.458137 2.171375 1.095990 12 H 2.118635 3.442818 3.940156 3.500573 2.246436 13 H 3.867093 3.341977 2.158677 1.096565 2.172867 14 H 2.996072 3.273207 2.942451 2.178310 1.103676 15 C 5.269997 5.798660 5.892117 5.436975 5.530672 16 C 4.094477 4.610233 4.646595 4.133894 4.215232 17 C 5.924158 6.109094 5.698717 4.925161 5.364698 18 H 6.197261 6.133927 5.636706 5.045625 5.770361 19 H 6.632196 6.847020 6.314976 5.338585 5.700870 20 O 6.320684 6.702267 6.548968 5.915433 6.159374 21 O 4.574745 4.851471 4.492798 3.662154 3.970056 22 H 5.708729 6.334869 6.612284 6.296189 6.297758 23 H 3.078629 3.759411 4.013628 3.660285 3.564735 6 7 8 9 10 6 C 0.000000 7 H 2.117933 0.000000 8 H 3.400353 2.512541 0.000000 9 H 3.939353 4.305473 2.455159 0.000000 10 H 2.937489 4.245519 3.950031 2.738848 0.000000 11 H 2.159085 4.247108 4.952161 4.365629 2.405328 12 H 1.088248 2.455846 4.306096 5.027087 3.784930 13 H 3.459957 4.952428 4.246662 2.480235 1.756853 14 H 2.132633 3.944934 4.245975 3.784836 3.064781 15 C 5.102965 5.425290 6.414433 6.558810 4.539667 16 C 3.859008 4.413927 5.332683 5.381676 3.291724 17 C 5.553756 6.445536 6.861163 6.172512 3.850135 18 H 6.012389 6.742109 6.780500 5.928309 3.945814 19 H 6.082460 7.225927 7.675734 6.782544 4.295623 20 O 6.029622 6.622711 7.372019 7.105797 4.894765 21 O 4.133312 5.164830 5.690904 5.116383 2.653268 22 H 5.657969 5.662298 6.842138 7.296633 5.466544 23 H 2.932812 3.345605 4.484839 4.863891 3.050998 11 12 13 14 15 11 H 0.000000 12 H 2.484254 0.000000 13 H 2.583757 4.368662 0.000000 14 H 1.757559 2.727188 2.416488 0.000000 15 C 5.291029 5.142579 6.271739 6.624216 0.000000 16 C 4.044132 4.024538 5.003654 5.312708 1.329767 17 C 4.954053 5.827758 5.432466 6.423987 2.219976 18 H 5.510216 6.443952 5.487982 6.812532 2.815294 19 H 5.113284 6.295908 5.684268 6.696470 3.081875 20 O 5.766907 6.123966 6.573976 7.249139 1.391033 21 O 3.621519 4.448586 4.297596 5.046971 2.232574 22 H 6.113019 5.585515 7.195544 7.370052 1.078380 23 H 3.590601 3.113459 4.655322 4.626149 2.213651 16 17 18 19 20 16 C 0.000000 17 C 2.224527 0.000000 18 H 2.818899 1.104070 0.000000 19 H 3.085866 1.093351 1.810311 0.000000 20 O 2.237163 1.426301 2.074984 2.070379 0.000000 21 O 1.392440 1.428385 2.075721 2.071577 2.299439 22 H 2.206576 3.226193 3.732623 4.042032 2.110084 23 H 1.079138 3.229038 3.733304 4.044049 3.302266 21 22 23 21 O 0.000000 22 H 3.295529 0.000000 23 H 2.108222 2.798171 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 -2.366384 1.420491 0.051726 2 6 0 -2.777036 0.583162 1.184742 3 6 0 -2.576437 -0.744940 1.162819 4 6 0 -1.880551 -1.399986 -0.008511 5 6 0 -2.111198 -0.630588 -1.323163 6 6 0 -2.030809 0.866805 -1.127176 7 1 0 -2.366687 2.501349 0.177082 8 1 0 -3.230362 1.064339 2.048426 9 1 0 -2.851932 -1.361264 2.016065 10 1 0 -0.799897 -1.444392 0.204014 11 1 0 -1.388905 -0.962416 -2.077734 12 1 0 -1.770424 1.490427 -1.980158 13 1 0 -2.210265 -2.439480 -0.123393 14 1 0 -3.109003 -0.872261 -1.728233 15 6 0 2.897489 1.189174 0.156651 16 6 0 1.667150 0.721870 -0.033543 17 6 0 3.027357 -1.026980 0.166168 18 1 0 3.019076 -1.424326 1.196226 19 1 0 3.419178 -1.768316 -0.535483 20 8 0 3.825751 0.153918 0.117346 21 8 0 1.700030 -0.658720 -0.211816 22 1 0 3.285745 2.186506 0.288896 23 1 0 0.699748 1.194199 -0.108228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0993969 0.4686034 0.4455658 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 570.7955332223 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000888 -0.000559 0.000056 Ang= -0.12 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=164757679. 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) = -500.532636969 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0094 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 0.000014964 -0.000020475 -0.000049525 2 6 -0.000005866 0.000009121 0.000016584 3 6 0.000003994 0.000012377 -0.000006249 4 6 -0.000029127 -0.000011128 0.000018611 5 6 -0.000015509 -0.000026812 -0.000010224 6 6 -0.000004809 0.000032187 0.000017811 7 1 -0.000000514 0.000002462 0.000008437 8 1 -0.000005336 -0.000006174 -0.000001517 9 1 0.000008419 -0.000012554 0.000004574 10 1 0.000012719 0.000006313 -0.000009496 11 1 0.000010110 0.000006612 -0.000002285 12 1 0.000012885 -0.000005664 0.000007792 13 1 0.000001357 0.000010208 -0.000006703 14 1 0.000000082 0.000006087 0.000016317 15 6 0.000068764 0.000031148 -0.000011075 16 6 -0.000202553 -0.000041548 0.000027359 17 6 -0.000042429 0.000044183 -0.000072612 18 1 -0.000023047 0.000004357 0.000022521 19 1 -0.000002730 -0.000001343 -0.000002025 20 8 0.000010084 -0.000047884 0.000015266 21 8 0.000165448 0.000001004 0.000022781 22 1 0.000000395 -0.000006779 0.000003865 23 1 0.000022698 0.000014304 -0.000010209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202553 RMS 0.000038037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086474 RMS 0.000018103 Search for a local minimum. Step number 64 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -2.42D-07 DEPred=-2.60D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 3.09D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 -1 ITU= -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00006 0.00037 0.00148 0.00225 Eigenvalues --- 0.00261 0.00738 0.00953 0.01258 0.01667 Eigenvalues --- 0.01829 0.02018 0.02164 0.02287 0.02485 Eigenvalues --- 0.02919 0.03067 0.04115 0.04970 0.05633 Eigenvalues --- 0.06183 0.06359 0.07205 0.07646 0.09164 Eigenvalues --- 0.09844 0.10460 0.11178 0.11895 0.12512 Eigenvalues --- 0.13664 0.15774 0.15853 0.15955 0.16000 Eigenvalues --- 0.16525 0.18219 0.20550 0.21747 0.24172 Eigenvalues --- 0.25778 0.28173 0.29688 0.31070 0.31693 Eigenvalues --- 0.32174 0.32706 0.32883 0.33474 0.33801 Eigenvalues --- 0.34359 0.34781 0.35081 0.35110 0.35119 Eigenvalues --- 0.35154 0.36569 0.37444 0.38492 0.42649 Eigenvalues --- 0.53919 0.54855 0.56493 Eigenvalue 1 is 1.90D-07 Eigenvector: D37 D54 D45 D52 D56 1 0.43079 0.33549 -0.33437 0.33362 0.33342 D47 A40 A25 D28 D30 1 -0.31878 -0.24313 -0.22904 -0.18501 -0.17585 Eigenvalue 2 is 6.20D-05 Eigenvector: D38 D30 D29 D28 D37 1 0.53004 -0.36170 -0.35608 -0.35121 0.31554 D45 D47 D54 D52 D56 1 0.20637 0.18024 -0.17953 -0.17604 -0.17521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.35123565D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39005 -0.08845 0.54590 -0.01909 0.17158 Iteration 1 RMS(Cart)= 0.00760528 RMS(Int)= 0.00003267 Iteration 2 RMS(Cart)= 0.00007761 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77312 0.00002 0.00007 0.00001 0.00008 2.77320 R2 2.54166 -0.00003 -0.00007 -0.00004 -0.00011 2.54154 R3 2.05622 0.00000 0.00000 0.00000 0.00000 2.05622 R4 2.53855 0.00001 0.00000 -0.00002 -0.00002 2.53853 R5 2.05536 0.00000 -0.00001 -0.00002 -0.00003 2.05533 R6 2.85677 -0.00001 0.00000 -0.00001 0.00000 2.85677 R7 2.05605 0.00001 0.00003 0.00005 0.00008 2.05613 R8 2.91133 -0.00001 -0.00004 0.00012 0.00007 2.91140 R9 2.08295 0.00001 -0.00003 -0.00023 -0.00026 2.08268 R10 2.07221 -0.00001 -0.00001 0.00001 0.00000 2.07221 R11 2.85784 0.00001 0.00003 0.00012 0.00015 2.85799 R12 2.07112 0.00001 0.00000 0.00000 0.00000 2.07112 R13 2.08565 -0.00001 -0.00001 -0.00009 -0.00010 2.08554 R14 2.05649 -0.00001 -0.00001 -0.00001 -0.00002 2.05647 R15 5.01395 0.00000 0.00018 -0.00057 -0.00039 5.01356 R16 2.51290 0.00009 0.00008 -0.00007 0.00001 2.51291 R17 2.62867 0.00002 0.00008 0.00023 0.00029 2.62896 R18 2.03784 -0.00001 0.00001 0.00007 0.00008 2.03792 R19 2.63133 -0.00001 0.00006 0.00005 0.00013 2.63146 R20 2.03928 -0.00001 -0.00006 0.00000 -0.00005 2.03922 R21 2.08639 0.00002 0.00009 -0.00010 -0.00001 2.08638 R22 2.06613 0.00000 -0.00006 -0.00019 -0.00025 2.06589 R23 2.69532 -0.00004 -0.00016 0.00012 -0.00004 2.69528 R24 2.69926 -0.00009 -0.00021 0.00001 -0.00019 2.69907 A1 2.10793 0.00001 -0.00002 -0.00001 -0.00002 2.10790 A2 2.06891 -0.00001 -0.00003 0.00004 0.00001 2.06891 A3 2.10595 0.00000 0.00005 -0.00005 0.00000 2.10596 A4 2.10567 -0.00001 -0.00003 -0.00004 -0.00007 2.10560 A5 2.06838 0.00001 0.00001 0.00008 0.00009 2.06847 A6 2.10898 0.00000 0.00002 -0.00006 -0.00005 2.10893 A7 2.10572 0.00000 0.00000 0.00011 0.00011 2.10583 A8 2.10532 0.00001 0.00007 -0.00011 -0.00004 2.10528 A9 2.07001 -0.00001 -0.00008 -0.00004 -0.00012 2.06989 A10 1.95613 0.00001 0.00001 0.00009 0.00010 1.95623 A11 1.89586 0.00000 0.00020 0.00006 0.00026 1.89612 A12 1.93213 0.00000 -0.00006 -0.00040 -0.00046 1.93167 A13 1.90861 -0.00002 -0.00007 0.00004 -0.00003 1.90858 A14 1.91665 0.00000 -0.00005 0.00001 -0.00004 1.91661 A15 1.85126 0.00001 -0.00002 0.00021 0.00019 1.85145 A16 1.95621 0.00000 -0.00003 -0.00004 -0.00008 1.95613 A17 1.91520 0.00000 -0.00001 0.00017 0.00016 1.91536 A18 1.91684 0.00000 -0.00006 -0.00004 -0.00010 1.91674 A19 1.93261 -0.00001 -0.00004 0.00000 -0.00004 1.93257 A20 1.88855 0.00001 0.00003 -0.00005 -0.00003 1.88852 A21 1.85129 0.00001 0.00013 -0.00004 0.00009 1.85138 A22 2.10358 0.00000 0.00001 0.00015 0.00016 2.10375 A23 2.10693 0.00000 0.00004 -0.00010 -0.00005 2.10688 A24 2.06979 0.00000 -0.00005 -0.00009 -0.00014 2.06965 A25 2.65004 -0.00004 -0.00491 0.00006 -0.00485 2.64518 A26 1.93034 0.00000 -0.00006 0.00014 0.00008 1.93041 A27 2.31266 0.00000 0.00005 -0.00025 -0.00020 2.31246 A28 2.03925 0.00000 0.00001 0.00009 0.00010 2.03935 A29 1.92292 -0.00006 -0.00016 -0.00049 -0.00063 1.92229 A30 2.32611 0.00001 -0.00003 0.00024 0.00021 2.32631 A31 2.03339 0.00005 0.00016 0.00026 0.00041 2.03381 A32 1.93627 0.00001 0.00001 0.00030 0.00032 1.93658 A33 1.91145 0.00000 0.00004 -0.00016 -0.00011 1.91134 A34 1.90996 -0.00003 -0.00020 -0.00002 -0.00023 1.90973 A35 1.91645 0.00000 0.00012 0.00032 0.00043 1.91688 A36 1.91559 0.00000 0.00009 0.00011 0.00020 1.91579 A37 1.87302 0.00002 -0.00007 -0.00059 -0.00065 1.87238 A38 1.81489 -0.00001 -0.00019 -0.00028 -0.00047 1.81442 A39 1.82480 -0.00006 -0.00073 0.00283 0.00199 1.82679 A40 2.43062 0.00001 -0.00133 -0.01129 -0.01262 2.41800 A41 1.81696 0.00005 -0.00011 0.00026 0.00011 1.81707 D1 0.23205 0.00000 0.00020 0.00000 0.00021 0.23225 D2 -2.92847 0.00000 -0.00004 -0.00079 -0.00084 -2.92931 D3 -2.93982 0.00001 0.00023 -0.00057 -0.00034 -2.94016 D4 0.18284 0.00000 -0.00002 -0.00136 -0.00138 0.18146 D5 0.03343 0.00000 -0.00004 -0.00018 -0.00022 0.03321 D6 3.09238 0.00001 0.00004 -0.00067 -0.00064 3.09175 D7 -3.07724 0.00000 -0.00006 0.00040 0.00034 -3.07690 D8 -0.01829 0.00000 0.00001 -0.00009 -0.00008 -0.01837 D9 0.03689 -0.00001 -0.00023 -0.00004 -0.00027 0.03662 D10 3.10725 -0.00001 -0.00026 -0.00072 -0.00099 3.10626 D11 -3.08533 0.00000 0.00002 0.00077 0.00079 -3.08454 D12 -0.01498 -0.00001 -0.00001 0.00009 0.00008 -0.01490 D13 -0.51510 0.00000 0.00009 0.00023 0.00032 -0.51478 D14 1.59568 -0.00001 0.00014 0.00037 0.00051 1.59619 D15 -2.66153 0.00000 0.00020 0.00044 0.00064 -2.66090 D16 2.69632 0.00000 0.00012 0.00090 0.00101 2.69733 D17 -1.47610 -0.00001 0.00017 0.00104 0.00121 -1.47489 D18 0.54988 0.00000 0.00022 0.00111 0.00134 0.55122 D19 0.71875 0.00000 0.00006 -0.00045 -0.00039 0.71836 D20 2.87352 -0.00001 -0.00002 -0.00036 -0.00038 2.87315 D21 -1.38108 0.00000 0.00009 -0.00033 -0.00024 -1.38131 D22 -1.38464 0.00001 -0.00015 -0.00061 -0.00075 -1.38539 D23 0.77014 0.00000 -0.00022 -0.00052 -0.00074 0.76940 D24 2.79872 0.00001 -0.00012 -0.00049 -0.00060 2.79812 D25 2.87390 0.00001 -0.00005 -0.00089 -0.00094 2.87296 D26 -1.25451 0.00000 -0.00013 -0.00080 -0.00093 -1.25544 D27 0.77408 0.00001 -0.00002 -0.00077 -0.00079 0.77329 D28 -1.90163 0.00001 -0.01321 0.02037 0.00717 -1.89446 D29 0.23817 0.00001 -0.01312 0.02054 0.00743 0.24559 D30 2.30405 0.00000 -0.01323 0.02069 0.00746 2.31152 D31 -0.51169 0.00000 -0.00008 0.00040 0.00032 -0.51137 D32 2.71080 -0.00001 -0.00016 0.00089 0.00073 2.71153 D33 -2.65665 0.00000 -0.00002 0.00022 0.00020 -2.65646 D34 0.56584 0.00000 -0.00010 0.00070 0.00060 0.56644 D35 1.60450 -0.00001 -0.00017 0.00030 0.00013 1.60464 D36 -1.45619 -0.00001 -0.00024 0.00078 0.00054 -1.45565 D37 0.96553 -0.00001 0.01690 -0.01316 0.00372 0.96926 D38 -2.98916 0.00000 0.01339 -0.02384 -0.01043 -2.99959 D39 0.00010 0.00000 0.00002 0.00064 0.00065 0.00075 D40 -3.09671 0.00000 0.00074 0.00030 0.00102 -3.09568 D41 3.09241 0.00000 -0.00007 0.00014 0.00007 3.09248 D42 -0.00440 0.00001 0.00066 -0.00020 0.00045 -0.00395 D43 -0.20656 0.00001 -0.00091 -0.00198 -0.00288 -0.20944 D44 2.97575 0.00001 -0.00084 -0.00155 -0.00239 2.97335 D45 2.83711 0.00000 -0.00183 -0.01202 -0.01389 2.82322 D46 0.20621 0.00000 0.00088 0.00102 0.00192 0.20812 D47 -0.34091 0.00000 -0.00242 -0.01174 -0.01420 -0.35511 D48 -2.97182 -0.00001 0.00029 0.00130 0.00161 -2.97021 D49 -1.74191 0.00002 0.00172 0.00292 0.00463 -1.73727 D50 2.41110 0.00000 0.00160 0.00243 0.00403 2.41513 D51 0.32984 -0.00001 0.00146 0.00246 0.00393 0.33377 D52 -0.58826 0.00001 0.00210 0.00717 0.00925 -0.57900 D53 1.74235 -0.00001 -0.00157 -0.00276 -0.00431 1.73804 D54 1.54041 0.00000 0.00204 0.00761 0.00963 1.55004 D55 -2.41217 -0.00001 -0.00162 -0.00232 -0.00393 -2.41611 D56 -2.66097 0.00001 0.00220 0.00772 0.00988 -2.65109 D57 -0.33036 -0.00001 -0.00147 -0.00221 -0.00369 -0.33405 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.039939 0.001800 NO RMS Displacement 0.007633 0.001200 NO Predicted change in Energy=-3.380326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389442 1.315694 -0.064324 2 6 0 -2.669398 0.698572 1.237361 3 6 0 -2.407831 -0.601954 1.448930 4 6 0 -1.775822 -1.447093 0.366500 5 6 0 -2.145354 -0.951919 -1.044828 6 6 0 -2.121584 0.557143 -1.142138 7 1 0 -2.431905 2.399933 -0.145518 8 1 0 -3.075100 1.321885 2.030984 9 1 0 -2.584856 -1.051454 2.423858 10 1 0 -0.681038 -1.415972 0.489472 11 1 0 -1.469456 -1.398910 -1.782764 12 1 0 -1.959660 1.013533 -2.116690 13 1 0 -2.064279 -2.499074 0.478686 14 1 0 -3.159138 -1.298559 -1.309523 15 6 0 2.864842 1.289657 -0.347271 16 6 0 1.647159 0.755354 -0.355258 17 6 0 3.097865 -0.881634 0.050383 18 1 0 3.178668 -1.081094 1.133270 19 1 0 3.474048 -1.726852 -0.532047 20 8 0 3.835221 0.295511 -0.273514 21 8 0 1.732252 -0.632826 -0.286059 22 1 0 3.214612 2.306764 -0.425660 23 1 0 0.656019 1.173936 -0.438369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467514 0.000000 3 C 2.442877 1.343334 0.000000 4 C 2.862714 2.482087 1.511737 0.000000 5 C 2.482546 2.864809 2.531836 1.540649 0.000000 6 C 1.344927 2.445837 2.852906 2.532292 1.512383 7 H 1.088104 2.205309 3.399143 3.936016 3.482210 8 H 2.204649 1.087635 2.117827 3.482222 3.936398 9 H 3.439858 2.116013 1.088060 2.245838 3.497835 10 H 3.269148 2.997367 2.136586 1.102108 2.171092 11 H 3.341928 3.867873 3.458255 2.171524 1.095988 12 H 2.118542 3.442758 3.940088 3.500673 2.246413 13 H 3.866916 3.341661 2.158348 1.096566 2.172868 14 H 2.996209 3.273377 2.942581 2.178229 1.103621 15 C 5.261962 5.786904 5.882654 5.434615 5.532930 16 C 4.085679 4.601339 4.641156 4.133825 4.215857 17 C 5.912017 6.096498 5.687429 4.916554 5.356844 18 H 6.179213 6.113748 5.615887 5.026814 5.753782 19 H 6.622414 6.837793 6.307628 5.333553 5.695713 20 O 6.311178 6.689938 6.538192 5.910169 6.157783 21 O 4.564456 4.844373 4.489034 3.659979 3.964010 22 H 5.702474 6.322459 6.602014 6.294712 6.303303 23 H 3.071618 3.753990 4.012837 3.664896 3.568577 6 7 8 9 10 6 C 0.000000 7 H 2.117883 0.000000 8 H 3.400400 2.512578 0.000000 9 H 3.939357 4.305480 2.455082 0.000000 10 H 2.937772 4.246161 3.950146 2.738475 0.000000 11 H 2.159124 4.247128 4.952322 4.365834 2.405191 12 H 1.088238 2.455736 4.306098 5.027088 3.785425 13 H 3.459887 4.952278 4.246306 2.479979 1.756867 14 H 2.132643 3.944949 4.246502 3.785366 3.064498 15 C 5.102238 5.415622 6.398442 6.546691 4.538043 16 C 3.855112 4.403113 5.321169 5.375685 3.293740 17 C 5.543901 6.433151 6.847173 6.160807 3.841670 18 H 5.996163 6.725428 6.759424 5.906327 3.927333 19 H 6.074532 7.215265 7.665199 6.775238 4.290092 20 O 6.025486 6.612250 7.356405 7.092779 4.889572 21 O 4.123220 5.153405 5.683328 5.114324 2.653061 22 H 5.661228 5.654230 6.823897 7.282253 5.465557 23 H 2.931007 3.335282 4.476700 4.862918 3.058796 11 12 13 14 15 11 H 0.000000 12 H 2.484288 0.000000 13 H 2.584247 4.368676 0.000000 14 H 1.757570 2.726909 2.416122 0.000000 15 C 5.298600 5.146155 6.271597 6.626698 0.000000 16 C 4.048693 4.022244 5.006150 5.313160 1.329773 17 C 4.948577 5.819487 5.426536 6.416639 2.219669 18 H 5.496299 6.430561 5.470616 6.795757 2.812640 19 H 5.109801 6.288560 5.682515 6.692314 3.082953 20 O 5.769618 6.123194 6.571120 7.248133 1.391186 21 O 3.616343 4.437558 4.298996 5.041465 2.232140 22 H 6.124887 5.595098 7.195875 7.375924 1.078421 23 H 3.597857 3.111955 4.661761 4.628991 2.213728 16 17 18 19 20 16 C 0.000000 17 C 2.224595 0.000000 18 H 2.816695 1.104064 0.000000 19 H 3.087090 1.093220 1.810395 0.000000 20 O 2.237354 1.426280 2.074884 2.070565 0.000000 21 O 1.392506 1.428285 2.075466 2.071535 2.298793 22 H 2.206522 3.225853 3.729496 4.043351 2.110318 23 H 1.079110 3.229065 3.730813 4.045323 3.302444 21 22 23 21 O 0.000000 22 H 3.295159 0.000000 23 H 2.108522 2.798189 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 -2.359675 1.421327 0.040392 2 6 0 -2.768532 0.595192 1.182292 3 6 0 -2.570620 -0.733441 1.171817 4 6 0 -1.879962 -1.400676 0.004282 5 6 0 -2.112986 -0.642788 -1.316666 6 6 0 -2.029073 0.856228 -1.134425 7 1 0 -2.357741 2.503297 0.155756 8 1 0 -3.217345 1.085171 2.043360 9 1 0 -2.843882 -1.341312 2.031872 10 1 0 -0.798857 -1.445933 0.213583 11 1 0 -1.393647 -0.982784 -2.070418 12 1 0 -1.770643 1.471542 -1.993997 13 1 0 -2.212937 -2.440256 -0.099918 14 1 0 -3.112479 -0.886095 -1.716412 15 6 0 2.895837 1.188429 0.156986 16 6 0 1.665355 0.724694 -0.040901 17 6 0 3.019708 -1.027756 0.167594 18 1 0 3.002833 -1.421983 1.198737 19 1 0 3.413816 -1.772207 -0.529257 20 8 0 3.821751 0.150738 0.121211 21 8 0 1.696381 -0.655854 -0.220342 22 1 0 3.285846 2.184669 0.292593 23 1 0 0.699669 1.199564 -0.121071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0971623 0.4697999 0.4467602 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 571.0094636279 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003498 -0.000245 0.000298 Ang= 0.40 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=164757679. 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) = -500.532636048 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0094 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 -0.000073993 -0.000015607 0.000002960 2 6 0.000082009 0.000023579 0.000016159 3 6 0.000054591 0.000023453 0.000028541 4 6 -0.000146210 -0.000054013 -0.000000253 5 6 0.000003292 0.000043307 0.000036594 6 6 -0.000023592 -0.000030279 -0.000054075 7 1 0.000006334 0.000004766 0.000010919 8 1 -0.000036838 -0.000000557 -0.000009317 9 1 -0.000012805 -0.000008534 -0.000026472 10 1 0.000078645 0.000032353 0.000007076 11 1 0.000013610 0.000006032 0.000009978 12 1 0.000037282 -0.000000608 0.000003529 13 1 0.000024965 -0.000008477 -0.000027472 14 1 -0.000026405 0.000002959 -0.000001928 15 6 0.000155056 0.000107468 -0.000061323 16 6 -0.000014980 -0.000152510 0.000053672 17 6 -0.000136087 0.000287155 -0.000081118 18 1 -0.000000353 -0.000022418 0.000046987 19 1 0.000020060 -0.000009897 -0.000053467 20 8 -0.000003230 -0.000027914 0.000080954 21 8 -0.000018776 -0.000146082 0.000009224 22 1 0.000011354 -0.000036696 -0.000011187 23 1 0.000006069 -0.000017479 0.000020018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287155 RMS 0.000063024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000149432 RMS 0.000034571 Search for a local minimum. Step number 65 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= 9.21D-07 DEPred=-3.38D-07 R=-2.73D+00 Trust test=-2.73D+00 RLast= 3.58D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 -1 ITU= -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00008 0.00083 0.00170 0.00249 Eigenvalues --- 0.00295 0.00585 0.00943 0.01339 0.01535 Eigenvalues --- 0.01677 0.01990 0.02038 0.02285 0.02423 Eigenvalues --- 0.02909 0.03181 0.04260 0.04755 0.05639 Eigenvalues --- 0.05738 0.06515 0.06951 0.07467 0.09204 Eigenvalues --- 0.09600 0.10500 0.11320 0.11919 0.12450 Eigenvalues --- 0.13735 0.15777 0.15923 0.15958 0.16003 Eigenvalues --- 0.16662 0.18256 0.20361 0.21704 0.24943 Eigenvalues --- 0.26918 0.29052 0.29986 0.31132 0.31842 Eigenvalues --- 0.32213 0.32741 0.32933 0.33688 0.33877 Eigenvalues --- 0.34442 0.34841 0.35086 0.35113 0.35116 Eigenvalues --- 0.35153 0.36613 0.37459 0.38416 0.43145 Eigenvalues --- 0.53812 0.54908 0.56026 Eigenvalue 1 is 1.54D-08 Eigenvector: D37 D38 D28 D30 D29 1 0.51290 0.36492 -0.35033 -0.34720 -0.34620 A25 D52 D54 D56 R15 1 -0.22474 0.19180 0.18993 0.18879 0.14151 Eigenvalue 2 is 8.03D-05 Eigenvector: D38 D52 D54 D56 D45 1 0.41496 -0.36820 -0.36012 -0.35495 0.34271 D47 A40 D30 D29 D28 1 0.29650 0.24710 -0.16955 -0.16453 -0.16337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-3.37232552D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13780 0.21590 0.21801 0.32098 0.10731 Iteration 1 RMS(Cart)= 0.00784434 RMS(Int)= 0.00003146 Iteration 2 RMS(Cart)= 0.00008163 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 0.00000 0.00003 -0.00006 -0.00003 2.77317 R2 2.54154 0.00002 0.00003 0.00003 0.00006 2.54161 R3 2.05622 0.00000 -0.00001 0.00004 0.00003 2.05625 R4 2.53853 0.00001 -0.00001 0.00007 0.00006 2.53859 R5 2.05533 0.00001 0.00002 -0.00001 0.00001 2.05534 R6 2.85677 0.00000 0.00003 -0.00005 -0.00003 2.85674 R7 2.05613 -0.00002 -0.00005 0.00001 -0.00004 2.05609 R8 2.91140 -0.00001 -0.00011 -0.00001 -0.00012 2.91128 R9 2.08268 0.00010 0.00024 0.00012 0.00036 2.08304 R10 2.07221 0.00000 -0.00001 -0.00004 -0.00005 2.07216 R11 2.85799 -0.00003 -0.00013 0.00007 -0.00006 2.85793 R12 2.07112 0.00000 0.00000 0.00003 0.00004 2.07115 R13 2.08554 0.00002 0.00010 -0.00007 0.00003 2.08557 R14 2.05647 0.00000 0.00001 -0.00005 -0.00003 2.05644 R15 5.01356 0.00001 -0.00035 0.00096 0.00061 5.01417 R16 2.51291 0.00015 0.00009 0.00026 0.00034 2.51325 R17 2.62896 -0.00008 -0.00016 0.00009 -0.00008 2.62888 R18 2.03792 -0.00003 -0.00008 -0.00004 -0.00011 2.03781 R19 2.63146 -0.00005 -0.00006 -0.00012 -0.00017 2.63128 R20 2.03922 -0.00001 -0.00001 0.00004 0.00003 2.03925 R21 2.08638 0.00005 0.00013 0.00005 0.00018 2.08656 R22 2.06589 0.00004 0.00019 -0.00002 0.00017 2.06606 R23 2.69528 -0.00005 -0.00022 0.00006 -0.00016 2.69512 R24 2.69907 -0.00010 -0.00003 -0.00036 -0.00039 2.69868 A1 2.10790 0.00001 -0.00001 0.00002 0.00000 2.10790 A2 2.06891 -0.00001 -0.00006 -0.00007 -0.00013 2.06878 A3 2.10596 0.00001 0.00009 0.00006 0.00014 2.10610 A4 2.10560 0.00000 0.00003 -0.00002 0.00000 2.10561 A5 2.06847 -0.00001 -0.00012 0.00009 -0.00003 2.06845 A6 2.10893 0.00001 0.00011 -0.00007 0.00004 2.10898 A7 2.10583 0.00000 -0.00010 0.00002 -0.00007 2.10576 A8 2.10528 0.00001 0.00015 -0.00005 0.00010 2.10538 A9 2.06989 -0.00001 -0.00001 0.00003 0.00003 2.06992 A10 1.95623 -0.00001 -0.00006 -0.00010 -0.00015 1.95607 A11 1.89612 -0.00001 -0.00006 -0.00010 -0.00017 1.89595 A12 1.93167 0.00003 0.00035 0.00016 0.00051 1.93218 A13 1.90858 0.00001 -0.00011 0.00011 0.00000 1.90858 A14 1.91661 -0.00001 0.00006 -0.00011 -0.00004 1.91657 A15 1.85145 -0.00001 -0.00020 0.00004 -0.00015 1.85130 A16 1.95613 0.00004 0.00004 -0.00006 -0.00002 1.95611 A17 1.91536 -0.00002 -0.00017 0.00012 -0.00005 1.91531 A18 1.91674 0.00000 0.00009 -0.00028 -0.00019 1.91655 A19 1.93257 -0.00001 -0.00006 0.00011 0.00005 1.93262 A20 1.88852 -0.00002 0.00007 -0.00001 0.00006 1.88858 A21 1.85138 0.00001 0.00004 0.00012 0.00016 1.85154 A22 2.10375 -0.00002 -0.00007 -0.00015 -0.00023 2.10352 A23 2.10688 0.00002 0.00011 -0.00004 0.00007 2.10695 A24 2.06965 0.00001 0.00000 0.00020 0.00020 2.06985 A25 2.64518 0.00004 -0.00116 0.00418 0.00302 2.64821 A26 1.93041 -0.00005 -0.00013 0.00030 0.00017 1.93058 A27 2.31246 0.00005 0.00033 -0.00026 0.00007 2.31253 A28 2.03935 0.00000 -0.00019 -0.00002 -0.00020 2.03915 A29 1.92229 0.00006 0.00040 -0.00039 0.00002 1.92231 A30 2.32631 -0.00002 -0.00014 -0.00009 -0.00024 2.32607 A31 2.03381 -0.00004 -0.00026 0.00046 0.00020 2.03401 A32 1.93658 0.00002 -0.00030 0.00025 -0.00005 1.93654 A33 1.91134 -0.00003 0.00015 -0.00023 -0.00008 1.91127 A34 1.90973 -0.00003 0.00005 -0.00010 -0.00006 1.90968 A35 1.91688 -0.00006 -0.00027 -0.00013 -0.00040 1.91648 A36 1.91579 -0.00004 -0.00016 0.00004 -0.00012 1.91567 A37 1.87238 0.00015 0.00055 0.00017 0.00073 1.87310 A38 1.81442 -0.00004 0.00032 -0.00027 0.00005 1.81446 A39 1.82679 0.00004 -0.00245 0.00018 -0.00232 1.82447 A40 2.41800 0.00006 0.00907 0.00378 0.01285 2.43085 A41 1.81707 -0.00011 -0.00013 0.00033 0.00019 1.81726 D1 0.23225 -0.00002 -0.00001 0.00011 0.00010 0.23236 D2 -2.92931 0.00001 0.00090 0.00024 0.00114 -2.92817 D3 -2.94016 -0.00001 0.00047 0.00027 0.00074 -2.93943 D4 0.18146 0.00003 0.00137 0.00040 0.00177 0.18324 D5 0.03321 0.00002 -0.00002 0.00051 0.00049 0.03370 D6 3.09175 0.00003 0.00051 0.00066 0.00117 3.09292 D7 -3.07690 0.00000 -0.00050 0.00035 -0.00015 -3.07705 D8 -0.01837 0.00001 0.00003 0.00050 0.00053 -0.01784 D9 0.03662 0.00001 0.00016 -0.00042 -0.00026 0.03637 D10 3.10626 0.00003 0.00095 -0.00027 0.00068 3.10694 D11 -3.08454 -0.00003 -0.00077 -0.00055 -0.00132 -3.08585 D12 -0.01490 0.00000 0.00002 -0.00040 -0.00038 -0.01528 D13 -0.51478 0.00002 -0.00027 0.00013 -0.00015 -0.51493 D14 1.59619 0.00002 -0.00049 0.00013 -0.00036 1.59583 D15 -2.66090 0.00002 -0.00057 0.00021 -0.00035 -2.66125 D16 2.69733 0.00000 -0.00105 -0.00001 -0.00107 2.69626 D17 -1.47489 0.00000 -0.00127 -0.00001 -0.00128 -1.47616 D18 0.55122 -0.00001 -0.00135 0.00007 -0.00128 0.54994 D19 0.71836 -0.00001 0.00029 0.00045 0.00074 0.71910 D20 2.87315 -0.00001 0.00012 0.00064 0.00076 2.87390 D21 -1.38131 -0.00001 0.00011 0.00070 0.00081 -1.38050 D22 -1.38539 0.00000 0.00048 0.00057 0.00105 -1.38434 D23 0.76940 0.00000 0.00031 0.00076 0.00107 0.77046 D24 2.79812 0.00000 0.00030 0.00082 0.00112 2.79924 D25 2.87296 0.00001 0.00075 0.00051 0.00126 2.87422 D26 -1.25544 0.00001 0.00057 0.00070 0.00127 -1.25416 D27 0.77329 0.00001 0.00057 0.00076 0.00133 0.77462 D28 -1.89446 0.00001 -0.01899 0.00987 -0.00912 -1.90358 D29 0.24559 -0.00001 -0.01917 0.00975 -0.00942 0.23618 D30 2.31152 -0.00001 -0.01926 0.00971 -0.00955 2.30197 D31 -0.51137 -0.00001 -0.00014 -0.00077 -0.00091 -0.51228 D32 2.71153 -0.00002 -0.00066 -0.00091 -0.00157 2.70996 D33 -2.65646 0.00001 0.00010 -0.00097 -0.00087 -2.65733 D34 0.56644 -0.00001 -0.00042 -0.00110 -0.00153 0.56492 D35 1.60464 0.00001 0.00004 -0.00117 -0.00113 1.60351 D36 -1.45565 -0.00001 -0.00048 -0.00131 -0.00178 -1.45743 D37 0.96926 0.00003 0.01417 -0.01292 0.00124 0.97050 D38 -2.99959 -0.00003 0.02238 -0.00664 0.01575 -2.98384 D39 0.00075 -0.00003 -0.00051 0.00015 -0.00037 0.00038 D40 -3.09568 -0.00002 -0.00053 0.00078 0.00024 -3.09544 D41 3.09248 -0.00001 -0.00022 0.00074 0.00052 3.09300 D42 -0.00395 0.00000 -0.00025 0.00137 0.00112 -0.00283 D43 -0.20944 0.00004 0.00193 0.00014 0.00208 -0.20737 D44 2.97335 0.00002 0.00168 -0.00034 0.00134 2.97469 D45 2.82322 0.00003 0.00914 0.00549 0.01462 2.83784 D46 0.20812 0.00001 -0.00118 -0.00030 -0.00148 0.20664 D47 -0.35511 0.00002 0.00916 0.00497 0.01411 -0.34100 D48 -2.97021 -0.00001 -0.00116 -0.00083 -0.00199 -2.97220 D49 -1.73727 -0.00002 -0.00299 -0.00018 -0.00318 -1.74045 D50 2.41513 0.00001 -0.00255 -0.00026 -0.00281 2.41232 D51 0.33377 0.00000 -0.00253 -0.00034 -0.00287 0.33090 D52 -0.57900 0.00004 -0.00465 -0.00615 -0.01081 -0.58981 D53 1.73804 0.00002 0.00287 0.00006 0.00294 1.74097 D54 1.55004 0.00001 -0.00509 -0.00588 -0.01098 1.53906 D55 -2.41611 0.00000 0.00243 0.00033 0.00276 -2.41334 D56 -2.65109 0.00001 -0.00518 -0.00591 -0.01110 -2.66219 D57 -0.33405 0.00000 0.00234 0.00030 0.00264 -0.33141 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035157 0.001800 NO RMS Displacement 0.007841 0.001200 NO Predicted change in Energy=-8.491128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394377 1.316775 -0.062184 2 6 0 -2.678152 0.697221 1.237497 3 6 0 -2.414935 -0.603149 1.448177 4 6 0 -1.777487 -1.445495 0.366779 5 6 0 -2.143186 -0.948898 -1.044976 6 6 0 -2.121059 0.560297 -1.140126 7 1 0 -2.437933 2.401114 -0.141653 8 1 0 -3.088993 1.318409 2.030147 9 1 0 -2.595401 -1.054649 2.421524 10 1 0 -0.683024 -1.412094 0.493654 11 1 0 -1.464349 -1.394052 -1.781352 12 1 0 -1.955183 1.018429 -2.113177 13 1 0 -2.063769 -2.498340 0.476146 14 1 0 -3.155734 -1.296530 -1.313133 15 6 0 2.866739 1.286884 -0.356515 16 6 0 1.649211 0.751750 -0.350234 17 6 0 3.104677 -0.881925 0.051304 18 1 0 3.196225 -1.077165 1.134201 19 1 0 3.475882 -1.729185 -0.531521 20 8 0 3.838504 0.294038 -0.284315 21 8 0 1.735775 -0.635805 -0.272656 22 1 0 3.215180 2.303620 -0.444264 23 1 0 0.657211 1.169391 -0.427842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467497 0.000000 3 C 2.442892 1.343366 0.000000 4 C 2.862638 2.482051 1.511724 0.000000 5 C 2.482387 2.864538 2.531640 1.540583 0.000000 6 C 1.344961 2.445852 2.852943 2.532193 1.512353 7 H 1.088120 2.205224 3.399071 3.935872 3.482161 8 H 2.204619 1.087639 2.117883 3.482242 3.935939 9 H 3.439893 2.116085 1.088037 2.245824 3.497471 10 H 3.268702 2.997174 2.136592 1.102299 2.171176 11 H 3.342016 3.867840 3.458178 2.171443 1.096007 12 H 2.118601 3.442800 3.940067 3.500382 2.246502 13 H 3.867066 3.341965 2.158682 1.096540 2.172761 14 H 2.995647 3.272437 2.941835 2.178041 1.103635 15 C 5.269427 5.799516 5.892810 5.436716 5.529199 16 C 4.093023 4.609765 4.646216 4.133310 4.213923 17 C 5.923407 6.110799 5.700446 4.924699 5.361565 18 H 6.198154 6.137379 5.639892 5.046029 5.768411 19 H 6.630090 6.847555 6.315765 5.337163 5.696175 20 O 6.320137 6.704124 6.550723 5.915171 6.156631 21 O 4.573295 4.851832 4.493410 3.661624 3.967473 22 H 5.708500 6.335629 6.612778 6.296061 6.296968 23 H 3.076949 3.757784 4.012409 3.660165 3.565140 6 7 8 9 10 6 C 0.000000 7 H 2.118010 0.000000 8 H 3.400333 2.512538 0.000000 9 H 3.939340 4.305458 2.455242 0.000000 10 H 2.937262 4.245454 3.950335 2.738912 0.000000 11 H 2.159147 4.247324 4.952215 4.365620 2.405503 12 H 1.088222 2.455966 4.306117 5.027031 3.784362 13 H 3.459895 4.952405 4.246596 2.480197 1.756899 14 H 2.132672 3.944639 4.244983 3.784197 3.064659 15 C 5.100990 5.424685 6.416221 6.560126 4.539612 16 C 3.856880 4.412330 5.332720 5.381678 3.291457 17 C 5.550480 6.444851 6.864317 6.175651 3.850120 18 H 6.010603 6.743142 6.785681 5.933013 3.946016 19 H 6.077654 7.223889 7.677732 6.784981 4.295117 20 O 6.026582 6.622218 7.375384 7.108844 4.894929 21 O 4.130174 5.163321 5.692122 5.117922 2.653383 22 H 5.656752 5.662045 6.843680 7.297504 5.466463 23 H 2.932086 3.343495 4.483075 4.862584 3.051139 11 12 13 14 15 11 H 0.000000 12 H 2.484168 0.000000 13 H 2.583612 4.368528 0.000000 14 H 1.757704 2.727714 2.416248 0.000000 15 C 5.289225 5.138955 6.271455 6.622637 0.000000 16 C 4.043121 4.021287 5.003220 5.311321 1.329955 17 C 4.949434 5.822243 5.431953 6.420774 2.219609 18 H 5.506525 6.440030 5.488197 6.810650 2.814165 19 H 5.106885 6.288679 5.682845 6.691521 3.081940 20 O 5.762900 6.118520 6.573621 7.246223 1.391145 21 O 3.618273 4.443780 4.297240 5.044404 2.232228 22 H 6.112167 5.582978 7.195365 7.369163 1.078362 23 H 3.592248 3.112515 4.655446 4.626344 2.213799 16 17 18 19 20 16 C 0.000000 17 C 2.224524 0.000000 18 H 2.818107 1.104158 0.000000 19 H 3.086200 1.093310 1.810516 0.000000 20 O 2.237598 1.426195 2.074827 2.070274 0.000000 21 O 1.392416 1.428081 2.075321 2.071343 2.299176 22 H 2.206672 3.225756 3.731169 4.042165 2.110104 23 H 1.079126 3.229175 3.732772 4.044428 3.302646 21 22 23 21 O 0.000000 22 H 3.295195 0.000000 23 H 2.108582 2.798205 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 -2.365856 1.420629 0.047938 2 6 0 -2.778997 0.585718 1.181862 3 6 0 -2.578337 -0.742445 1.163144 4 6 0 -1.880522 -1.400059 -0.005576 5 6 0 -2.108837 -0.633377 -1.322188 6 6 0 -2.028073 0.864425 -1.129118 7 1 0 -2.366098 2.501741 0.171228 8 1 0 -3.234193 1.068678 2.043550 9 1 0 -2.855399 -1.357024 2.017166 10 1 0 -0.800176 -1.444187 0.208824 11 1 0 -1.385592 -0.967063 -2.075051 12 1 0 -1.765343 1.486171 -1.982717 13 1 0 -2.210220 -2.439698 -0.118937 14 1 0 -3.106235 -0.875501 -1.727879 15 6 0 2.897341 1.189024 0.157362 16 6 0 1.666344 0.722053 -0.030694 17 6 0 3.027011 -1.026777 0.165990 18 1 0 3.020197 -1.423402 1.196430 19 1 0 3.417427 -1.768546 -0.535924 20 8 0 3.825640 0.153756 0.115347 21 8 0 1.699391 -0.658412 -0.209706 22 1 0 3.285903 2.186186 0.289845 23 1 0 0.699029 1.194751 -0.103969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1004283 0.4687145 0.4456369 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 570.8364989387 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002713 0.000411 -0.000271 Ang= -0.32 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=164757679. 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) = -500.532636839 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0094 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 -0.000007517 -0.000000275 -0.000006029 2 6 -0.000002033 -0.000026103 0.000005141 3 6 -0.000017948 0.000010331 0.000007343 4 6 0.000034864 0.000008331 0.000006597 5 6 0.000009789 0.000004966 0.000004748 6 6 -0.000002288 0.000002159 0.000007034 7 1 0.000009777 -0.000007045 -0.000003293 8 1 0.000006566 0.000003741 0.000006161 9 1 0.000002466 0.000000692 -0.000004776 10 1 -0.000016342 0.000000039 -0.000007999 11 1 -0.000005589 0.000007427 0.000010542 12 1 0.000002366 -0.000001812 -0.000009105 13 1 -0.000001094 -0.000003243 0.000006570 14 1 -0.000014366 0.000004460 -0.000016846 15 6 -0.000030797 0.000046907 -0.000018069 16 6 0.000186483 -0.000000200 0.000030866 17 6 0.000029330 0.000010547 0.000061183 18 1 0.000003904 -0.000026398 -0.000017243 19 1 0.000004189 -0.000022904 0.000000199 20 8 -0.000111267 0.000065558 0.000009323 21 8 -0.000095871 -0.000063339 -0.000066845 22 1 0.000006305 0.000008661 -0.000019890 23 1 0.000009071 -0.000022501 0.000014388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186483 RMS 0.000035201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000094084 RMS 0.000021224 Search for a local minimum. Step number 66 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -7.91D-07 DEPred=-8.49D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 3.96D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 1 ITU= -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00060 0.00123 0.00171 0.00261 Eigenvalues --- 0.00468 0.00693 0.00923 0.01321 0.01575 Eigenvalues --- 0.01762 0.02023 0.02142 0.02301 0.02369 Eigenvalues --- 0.02928 0.03554 0.04270 0.04749 0.05603 Eigenvalues --- 0.05822 0.06497 0.06750 0.07806 0.09075 Eigenvalues --- 0.09635 0.10583 0.11312 0.11924 0.12669 Eigenvalues --- 0.15038 0.15774 0.15944 0.15990 0.16036 Eigenvalues --- 0.18288 0.18454 0.21735 0.22528 0.25177 Eigenvalues --- 0.27994 0.29755 0.31102 0.31165 0.31917 Eigenvalues --- 0.32123 0.32646 0.32996 0.33147 0.33969 Eigenvalues --- 0.34395 0.34983 0.35095 0.35114 0.35128 Eigenvalues --- 0.35153 0.36536 0.37524 0.39335 0.43230 Eigenvalues --- 0.53764 0.54954 0.58707 Eigenvalue 1 is 1.16D-07 Eigenvector: D37 D28 D38 D30 D29 1 0.52185 -0.38858 0.38785 -0.38650 -0.38189 A25 D52 D56 D54 R15 1 -0.20736 0.13477 0.12966 0.12875 0.10269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.25478143D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.20910 0.11670 0.37313 0.12207 0.17899 Iteration 1 RMS(Cart)= 0.00343538 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77317 0.00001 0.00001 0.00003 0.00004 2.77320 R2 2.54161 -0.00001 0.00000 0.00000 0.00000 2.54160 R3 2.05625 -0.00001 -0.00003 0.00000 -0.00003 2.05622 R4 2.53859 -0.00002 -0.00004 0.00001 -0.00003 2.53856 R5 2.05534 0.00000 0.00001 0.00001 0.00003 2.05537 R6 2.85674 0.00001 0.00003 0.00001 0.00004 2.85678 R7 2.05609 -0.00001 -0.00001 -0.00002 -0.00003 2.05606 R8 2.91128 0.00001 0.00002 -0.00003 -0.00001 2.91127 R9 2.08304 -0.00002 -0.00011 0.00005 -0.00005 2.08299 R10 2.07216 0.00000 0.00004 -0.00002 0.00002 2.07218 R11 2.85793 -0.00001 -0.00006 -0.00004 -0.00010 2.85783 R12 2.07115 -0.00001 -0.00002 -0.00001 -0.00004 2.07111 R13 2.08557 0.00002 0.00006 0.00002 0.00008 2.08565 R14 2.05644 0.00001 0.00003 -0.00001 0.00003 2.05647 R15 5.01417 0.00000 -0.00080 -0.00001 -0.00081 5.01335 R16 2.51325 -0.00008 -0.00024 0.00000 -0.00024 2.51301 R17 2.62888 -0.00006 -0.00008 0.00002 -0.00006 2.62882 R18 2.03781 0.00001 0.00003 -0.00001 0.00002 2.03783 R19 2.63128 0.00002 0.00007 -0.00005 0.00002 2.63131 R20 2.03925 -0.00002 -0.00001 0.00000 -0.00002 2.03924 R21 2.08656 -0.00001 -0.00009 0.00001 -0.00008 2.08648 R22 2.06606 0.00002 0.00001 0.00002 0.00002 2.06608 R23 2.69512 0.00005 0.00007 -0.00011 -0.00004 2.69507 R24 2.69868 0.00002 0.00035 -0.00009 0.00026 2.69894 A1 2.10790 0.00000 0.00000 0.00000 -0.00001 2.10790 A2 2.06878 0.00000 0.00008 -0.00001 0.00007 2.06885 A3 2.10610 -0.00001 -0.00008 0.00002 -0.00006 2.10604 A4 2.10561 0.00000 0.00003 0.00003 0.00006 2.10567 A5 2.06845 0.00000 -0.00006 0.00000 -0.00007 2.06838 A6 2.10898 0.00000 0.00003 -0.00003 0.00000 2.10898 A7 2.10576 0.00000 -0.00004 -0.00005 -0.00009 2.10567 A8 2.10538 0.00000 -0.00001 0.00002 0.00001 2.10540 A9 2.06992 0.00000 0.00003 0.00003 0.00007 2.06998 A10 1.95607 0.00000 0.00006 -0.00006 0.00000 1.95607 A11 1.89595 0.00000 0.00003 -0.00006 -0.00003 1.89592 A12 1.93218 -0.00001 -0.00011 0.00015 0.00004 1.93222 A13 1.90858 -0.00001 -0.00002 0.00003 0.00001 1.90859 A14 1.91657 0.00001 0.00007 -0.00006 0.00001 1.91658 A15 1.85130 0.00000 -0.00003 0.00000 -0.00003 1.85127 A16 1.95611 0.00000 0.00005 0.00001 0.00006 1.95617 A17 1.91531 0.00000 -0.00007 -0.00003 -0.00010 1.91521 A18 1.91655 0.00001 0.00021 0.00003 0.00024 1.91679 A19 1.93262 0.00000 -0.00004 -0.00004 -0.00008 1.93254 A20 1.88858 -0.00001 0.00000 0.00004 0.00003 1.88862 A21 1.85154 0.00000 -0.00016 0.00000 -0.00016 1.85138 A22 2.10352 0.00000 0.00008 -0.00012 -0.00004 2.10348 A23 2.10695 0.00001 0.00000 0.00004 0.00004 2.10699 A24 2.06985 0.00000 -0.00010 0.00008 -0.00002 2.06983 A25 2.64821 -0.00002 -0.00070 0.00295 0.00226 2.65046 A26 1.93058 -0.00007 -0.00021 -0.00014 -0.00035 1.93023 A27 2.31253 0.00004 0.00014 0.00007 0.00021 2.31273 A28 2.03915 0.00003 0.00006 0.00006 0.00011 2.03926 A29 1.92231 0.00009 0.00035 0.00011 0.00046 1.92277 A30 2.32607 -0.00003 0.00008 -0.00011 -0.00003 2.32604 A31 2.03401 -0.00007 -0.00041 0.00001 -0.00040 2.03361 A32 1.93654 -0.00002 -0.00015 0.00002 -0.00013 1.93640 A33 1.91127 0.00002 0.00016 -0.00002 0.00014 1.91141 A34 1.90968 0.00002 0.00012 -0.00013 -0.00001 1.90967 A35 1.91648 0.00003 0.00006 0.00008 0.00014 1.91661 A36 1.91567 0.00001 -0.00003 -0.00001 -0.00004 1.91563 A37 1.87310 -0.00005 -0.00015 0.00006 -0.00010 1.87301 A38 1.81446 0.00007 0.00021 -0.00009 0.00012 1.81458 A39 1.82447 0.00002 0.00015 -0.00008 0.00009 1.82456 A40 2.43085 0.00002 -0.00194 0.00059 -0.00135 2.42950 A41 1.81726 -0.00005 -0.00026 -0.00020 -0.00046 1.81680 D1 0.23236 0.00000 -0.00011 0.00006 -0.00005 0.23230 D2 -2.92817 -0.00001 -0.00025 0.00008 -0.00017 -2.92834 D3 -2.93943 0.00001 -0.00027 0.00027 0.00000 -2.93943 D4 0.18324 0.00000 -0.00041 0.00029 -0.00012 0.18312 D5 0.03370 0.00000 -0.00034 0.00032 -0.00002 0.03368 D6 3.09292 0.00000 -0.00056 0.00032 -0.00024 3.09268 D7 -3.07705 -0.00001 -0.00017 0.00010 -0.00007 -3.07712 D8 -0.01784 0.00000 -0.00039 0.00010 -0.00029 -0.01813 D9 0.03637 0.00000 0.00034 -0.00024 0.00011 0.03647 D10 3.10694 0.00000 0.00016 -0.00015 0.00001 3.10695 D11 -3.08585 0.00001 0.00048 -0.00026 0.00023 -3.08563 D12 -0.01528 0.00000 0.00031 -0.00018 0.00013 -0.01515 D13 -0.51493 0.00000 -0.00014 0.00006 -0.00007 -0.51500 D14 1.59583 -0.00001 -0.00010 0.00002 -0.00008 1.59575 D15 -2.66125 0.00000 -0.00019 0.00008 -0.00011 -2.66136 D16 2.69626 0.00000 0.00004 -0.00002 0.00002 2.69629 D17 -1.47616 0.00000 0.00007 -0.00006 0.00002 -1.47615 D18 0.54994 0.00000 -0.00001 0.00000 -0.00001 0.54993 D19 0.71910 0.00000 -0.00027 0.00032 0.00004 0.71915 D20 2.87390 0.00000 -0.00033 0.00025 -0.00009 2.87381 D21 -1.38050 0.00000 -0.00045 0.00025 -0.00020 -1.38070 D22 -1.38434 0.00001 -0.00033 0.00041 0.00008 -1.38426 D23 0.77046 0.00000 -0.00039 0.00034 -0.00006 0.77040 D24 2.79924 0.00001 -0.00051 0.00034 -0.00017 2.79907 D25 2.87422 0.00000 -0.00033 0.00043 0.00010 2.87432 D26 -1.25416 0.00000 -0.00039 0.00036 -0.00003 -1.25420 D27 0.77462 0.00000 -0.00050 0.00036 -0.00015 0.77447 D28 -1.90358 0.00000 -0.00178 0.00829 0.00650 -1.89708 D29 0.23618 0.00000 -0.00171 0.00819 0.00649 0.24267 D30 2.30197 0.00000 -0.00165 0.00814 0.00649 2.30845 D31 -0.51228 0.00000 0.00052 -0.00049 0.00003 -0.51226 D32 2.70996 -0.00001 0.00073 -0.00049 0.00024 2.71020 D33 -2.65733 0.00000 0.00060 -0.00043 0.00017 -2.65715 D34 0.56492 0.00000 0.00081 -0.00043 0.00039 0.56530 D35 1.60351 0.00001 0.00081 -0.00042 0.00039 1.60390 D36 -1.45743 0.00001 0.00102 -0.00042 0.00060 -1.45683 D37 0.97050 0.00000 0.00192 -0.00939 -0.00747 0.96303 D38 -2.98384 -0.00003 -0.00113 -0.00911 -0.01024 -2.99408 D39 0.00038 -0.00002 -0.00010 0.00007 -0.00003 0.00035 D40 -3.09544 0.00000 -0.00070 -0.00025 -0.00095 -3.09639 D41 3.09300 -0.00002 -0.00053 -0.00025 -0.00078 3.09222 D42 -0.00283 0.00000 -0.00113 -0.00057 -0.00170 -0.00453 D43 -0.20737 0.00001 -0.00005 -0.00045 -0.00050 -0.20787 D44 2.97469 0.00001 0.00030 -0.00019 0.00011 2.97481 D45 2.83784 0.00003 -0.00269 0.00090 -0.00179 2.83605 D46 0.20664 0.00002 0.00016 0.00034 0.00049 0.20713 D47 -0.34100 0.00001 -0.00219 0.00115 -0.00104 -0.34203 D48 -2.97220 0.00001 0.00066 0.00059 0.00124 -2.97095 D49 -1.74045 0.00000 0.00000 0.00082 0.00082 -1.73963 D50 2.41232 0.00000 0.00005 0.00075 0.00081 2.41313 D51 0.33090 0.00001 0.00015 0.00069 0.00083 0.33173 D52 -0.58981 0.00002 0.00298 -0.00100 0.00198 -0.58783 D53 1.74097 0.00001 0.00006 -0.00069 -0.00063 1.74034 D54 1.53906 0.00001 0.00285 -0.00106 0.00179 1.54085 D55 -2.41334 0.00000 -0.00008 -0.00075 -0.00082 -2.41417 D56 -2.66219 0.00002 0.00282 -0.00094 0.00188 -2.66031 D57 -0.33141 0.00001 -0.00011 -0.00063 -0.00074 -0.33214 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014224 0.001800 NO RMS Displacement 0.003443 0.001200 NO Predicted change in Energy=-2.532832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392624 1.316692 -0.062399 2 6 0 -2.673574 0.697352 1.238020 3 6 0 -2.411280 -0.603305 1.447969 4 6 0 -1.777578 -1.446234 0.364797 5 6 0 -2.146507 -0.949131 -1.045934 6 6 0 -2.123022 0.559986 -1.141114 7 1 0 -2.435162 2.401067 -0.141740 8 1 0 -3.081467 1.319032 2.031825 9 1 0 -2.589639 -1.054623 2.421770 10 1 0 -0.682776 -1.413963 0.488786 11 1 0 -1.469997 -1.394904 -1.784044 12 1 0 -1.959480 1.017945 -2.114658 13 1 0 -2.064617 -2.498815 0.474822 14 1 0 -3.160067 -1.295748 -1.311757 15 6 0 2.865724 1.287550 -0.354965 16 6 0 1.648884 0.751142 -0.352319 17 6 0 3.104254 -0.880988 0.054265 18 1 0 3.192321 -1.075420 1.137553 19 1 0 3.478144 -1.728411 -0.526626 20 8 0 3.837978 0.295447 -0.279824 21 8 0 1.736087 -0.636373 -0.274504 22 1 0 3.213559 2.304545 -0.442270 23 1 0 0.656656 1.167799 -0.432169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467517 0.000000 3 C 2.442938 1.343348 0.000000 4 C 2.862611 2.481993 1.511745 0.000000 5 C 2.482311 2.864463 2.531650 1.540578 0.000000 6 C 1.344959 2.445865 2.853014 2.532196 1.512297 7 H 1.088106 2.205272 3.399117 3.935826 3.482056 8 H 2.204606 1.087653 2.117880 3.482213 3.935900 9 H 3.439919 2.116063 1.088020 2.245872 3.497494 10 H 3.268618 2.997045 2.136568 1.102272 2.171161 11 H 3.341864 3.867687 3.458114 2.171349 1.095987 12 H 2.118638 3.442841 3.940163 3.500423 2.246449 13 H 3.867077 3.341972 2.158738 1.096550 2.172769 14 H 2.995781 3.272688 2.942150 2.178246 1.103679 15 C 5.266561 5.793941 5.888351 5.436165 5.531965 16 C 4.091172 4.606051 4.643328 4.133202 4.216280 17 C 5.921071 6.105385 5.695669 4.924248 5.365219 18 H 6.193036 6.128747 5.632016 5.043268 5.769459 19 H 6.629787 6.844116 6.312702 5.338245 5.702075 20 O 6.317485 6.698185 6.545705 5.914682 6.160354 21 O 4.572275 4.848882 4.490953 3.662024 3.970825 22 H 5.705212 6.329674 6.608132 6.295328 6.299296 23 H 3.075225 3.755167 4.010481 3.659757 3.565925 6 7 8 9 10 6 C 0.000000 7 H 2.117962 0.000000 8 H 3.400340 2.512548 0.000000 9 H 3.939395 4.305489 2.455237 0.000000 10 H 2.937236 4.245336 3.950183 2.738919 0.000000 11 H 2.159026 4.247129 4.952084 4.365577 2.405376 12 H 1.088237 2.455953 4.306138 5.027108 3.784451 13 H 3.459902 4.952403 4.246668 2.480311 1.756866 14 H 2.132681 3.944726 4.245326 3.784542 3.064784 15 C 5.102447 5.420773 6.408341 6.554160 4.538937 16 C 3.858239 4.409765 5.327556 5.377864 3.291167 17 C 5.552454 6.441695 6.856674 6.168926 3.848958 18 H 6.009971 6.737294 6.774477 5.922897 3.943589 19 H 6.081727 7.222736 7.672097 6.779750 4.294554 20 O 6.028708 6.618534 7.366829 7.101800 4.893881 21 O 4.132191 5.161684 5.687845 5.114365 2.652953 22 H 5.657823 5.657533 6.835183 7.291354 5.465858 23 H 2.932345 3.341353 4.479699 4.860304 3.050858 11 12 13 14 15 11 H 0.000000 12 H 2.484097 0.000000 13 H 2.583537 4.368530 0.000000 14 H 1.757618 2.727495 2.416453 0.000000 15 C 5.294932 5.143132 6.271632 6.625635 0.000000 16 C 4.047563 4.024589 5.003645 5.313782 1.329828 17 C 4.956537 5.826798 5.432445 6.424933 2.219667 18 H 5.511353 6.442058 5.486407 6.811791 2.813877 19 H 5.116290 6.295401 5.684946 6.698467 3.082295 20 O 5.770144 6.123654 6.574041 7.250477 1.391111 21 O 3.623955 4.447488 4.298316 5.048067 2.232495 22 H 6.117351 5.586820 7.195308 7.371650 1.078374 23 H 3.594115 3.114064 4.655321 4.627106 2.213658 16 17 18 19 20 16 C 0.000000 17 C 2.224244 0.000000 18 H 2.817489 1.104117 0.000000 19 H 3.086220 1.093322 1.810410 0.000000 20 O 2.237196 1.426172 2.074876 2.070361 0.000000 21 O 1.392428 1.428219 2.075401 2.071443 2.299188 22 H 2.206663 3.225851 3.731013 4.042507 2.110157 23 H 1.079118 3.228758 3.731710 4.044471 3.302274 21 22 23 21 O 0.000000 22 H 3.295462 0.000000 23 H 2.108332 2.798222 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 -2.363999 1.420840 0.049139 2 6 0 -2.773565 0.586316 1.184669 3 6 0 -2.573977 -0.741983 1.165406 4 6 0 -1.880818 -1.400163 -0.005790 5 6 0 -2.113393 -0.633440 -1.321626 6 6 0 -2.030905 0.864280 -1.129083 7 1 0 -2.362983 2.501957 0.172263 8 1 0 -3.225129 1.069764 2.048010 9 1 0 -2.848357 -1.356235 2.020507 10 1 0 -0.799762 -1.444962 0.204725 11 1 0 -1.393007 -0.967662 -2.076959 12 1 0 -1.771079 1.485728 -1.983806 13 1 0 -2.211555 -2.439620 -0.117882 14 1 0 -3.112326 -0.874948 -1.724014 15 6 0 2.896376 1.189072 0.155977 16 6 0 1.666104 0.721597 -0.034653 17 6 0 3.026220 -1.026768 0.166743 18 1 0 3.016725 -1.422143 1.197598 19 1 0 3.418459 -1.769484 -0.533167 20 8 0 3.824759 0.153820 0.116613 21 8 0 1.699426 -0.658969 -0.212926 22 1 0 3.284555 2.186427 0.288231 23 1 0 0.698723 1.193867 -0.109695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0987097 0.4689172 0.4458860 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 570.8564031935 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000320 0.000049 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637056 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0094 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 -0.000000735 -0.000012733 -0.000004672 2 6 -0.000003121 0.000016005 0.000011189 3 6 -0.000000989 0.000000162 -0.000018054 4 6 -0.000001930 -0.000004336 0.000017169 5 6 0.000002869 -0.000025479 -0.000022849 6 6 -0.000019011 0.000020288 0.000005822 7 1 0.000001874 0.000002505 0.000004016 8 1 0.000002563 -0.000004212 -0.000000653 9 1 0.000001656 -0.000005686 0.000002893 10 1 -0.000001673 0.000007765 -0.000005428 11 1 0.000004490 -0.000001533 -0.000005193 12 1 0.000009140 -0.000002007 0.000003217 13 1 -0.000004587 0.000003117 0.000006494 14 1 0.000004592 0.000010699 0.000010902 15 6 0.000052792 0.000001880 -0.000032582 16 6 -0.000116328 -0.000005976 0.000038626 17 6 -0.000018411 -0.000009173 -0.000002680 18 1 0.000003289 -0.000008290 0.000012284 19 1 0.000007110 0.000003680 -0.000008549 20 8 0.000007856 0.000007315 0.000015466 21 8 0.000064715 0.000002020 -0.000017111 22 1 -0.000002484 -0.000001832 0.000001522 23 1 0.000006324 0.000005821 -0.000011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116328 RMS 0.000020374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052854 RMS 0.000009304 Search for a local minimum. Step number 67 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -2.17D-07 DEPred=-2.53D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.79D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 1 ITU= 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00018 0.00114 0.00171 0.00242 Eigenvalues --- 0.00281 0.00562 0.01000 0.01144 0.01405 Eigenvalues --- 0.01799 0.01979 0.02096 0.02282 0.02449 Eigenvalues --- 0.02644 0.03379 0.04238 0.04505 0.05455 Eigenvalues --- 0.05874 0.06537 0.06951 0.07615 0.09201 Eigenvalues --- 0.09623 0.10922 0.11370 0.12150 0.12358 Eigenvalues --- 0.14957 0.15743 0.15934 0.15993 0.16002 Eigenvalues --- 0.18415 0.19437 0.21733 0.24333 0.25523 Eigenvalues --- 0.27942 0.29502 0.30041 0.31019 0.31895 Eigenvalues --- 0.31957 0.32350 0.32839 0.33112 0.34029 Eigenvalues --- 0.34327 0.35044 0.35101 0.35108 0.35145 Eigenvalues --- 0.35249 0.36859 0.37559 0.38612 0.43704 Eigenvalues --- 0.53934 0.55061 0.58308 Eigenvalue 1 is 1.75D-05 Eigenvector: D37 D38 D29 D30 D28 1 0.52508 0.44723 -0.39624 -0.39452 -0.38812 D56 D54 A25 D52 D47 1 0.10086 0.09554 -0.09324 0.08682 -0.08105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.28276743D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81300 0.08969 0.01460 0.20672 -0.12402 Iteration 1 RMS(Cart)= 0.00452186 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 0.00000 -0.00002 -0.00001 -0.00003 2.77318 R2 2.54160 0.00000 0.00001 0.00002 0.00003 2.54163 R3 2.05622 0.00000 0.00000 0.00000 0.00001 2.05623 R4 2.53856 0.00000 0.00001 -0.00001 0.00000 2.53856 R5 2.05537 0.00000 0.00000 0.00000 -0.00001 2.05536 R6 2.85678 0.00000 -0.00001 0.00000 0.00000 2.85678 R7 2.05606 0.00000 0.00000 -0.00001 0.00000 2.05606 R8 2.91127 0.00001 0.00002 0.00003 0.00005 2.91132 R9 2.08299 0.00000 -0.00001 0.00007 0.00005 2.08305 R10 2.07218 0.00000 0.00000 -0.00003 -0.00003 2.07215 R11 2.85783 0.00002 0.00003 0.00001 0.00004 2.85787 R12 2.07111 0.00001 0.00000 0.00001 0.00001 2.07112 R13 2.08565 -0.00001 -0.00002 -0.00001 -0.00003 2.08562 R14 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R15 5.01335 0.00000 0.00038 0.00116 0.00153 5.01489 R16 2.51301 0.00005 0.00000 0.00002 0.00002 2.51303 R17 2.62882 0.00001 -0.00002 -0.00010 -0.00012 2.62869 R18 2.03783 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63131 0.00000 0.00000 0.00007 0.00007 2.63137 R20 2.03924 0.00000 0.00001 0.00001 0.00002 2.03926 R21 2.08648 0.00001 -0.00001 0.00000 -0.00001 2.08646 R22 2.06608 0.00000 0.00001 0.00005 0.00006 2.06614 R23 2.69507 0.00001 0.00006 0.00003 0.00009 2.69516 R24 2.69894 0.00000 0.00002 -0.00007 -0.00005 2.69889 A1 2.10790 0.00000 0.00001 0.00001 0.00002 2.10792 A2 2.06885 -0.00001 0.00001 0.00002 0.00003 2.06888 A3 2.10604 0.00000 -0.00002 -0.00003 -0.00005 2.10599 A4 2.10567 -0.00001 -0.00001 -0.00006 -0.00006 2.10561 A5 2.06838 0.00001 0.00002 0.00006 0.00008 2.06846 A6 2.10898 0.00000 -0.00002 0.00000 -0.00002 2.10896 A7 2.10567 0.00001 0.00003 0.00001 0.00004 2.10571 A8 2.10540 0.00000 -0.00003 0.00000 -0.00003 2.10536 A9 2.06998 -0.00001 0.00000 -0.00001 -0.00001 2.06997 A10 1.95607 0.00000 0.00000 -0.00006 -0.00006 1.95601 A11 1.89592 0.00000 -0.00001 -0.00014 -0.00015 1.89577 A12 1.93222 0.00000 -0.00002 -0.00001 -0.00003 1.93219 A13 1.90859 -0.00001 0.00003 0.00005 0.00008 1.90868 A14 1.91658 0.00000 -0.00001 0.00008 0.00007 1.91665 A15 1.85127 0.00001 0.00002 0.00008 0.00009 1.85136 A16 1.95617 -0.00001 0.00000 -0.00009 -0.00009 1.95608 A17 1.91521 0.00000 0.00002 0.00004 0.00006 1.91527 A18 1.91679 0.00000 -0.00003 0.00009 0.00006 1.91686 A19 1.93254 0.00001 0.00003 -0.00002 0.00001 1.93255 A20 1.88862 0.00000 -0.00003 -0.00002 -0.00005 1.88857 A21 1.85138 0.00000 0.00000 0.00001 0.00001 1.85139 A22 2.10348 0.00000 0.00000 -0.00001 -0.00001 2.10348 A23 2.10699 0.00000 -0.00002 0.00001 -0.00001 2.10698 A24 2.06983 0.00000 0.00002 0.00001 0.00002 2.06986 A25 2.65046 -0.00001 0.00038 0.00410 0.00448 2.65494 A26 1.93023 0.00001 0.00004 0.00003 0.00008 1.93031 A27 2.31273 -0.00001 -0.00005 -0.00011 -0.00016 2.31258 A28 2.03926 0.00000 0.00001 0.00008 0.00009 2.03936 A29 1.92277 -0.00004 -0.00002 -0.00005 -0.00007 1.92270 A30 2.32604 0.00001 -0.00001 -0.00010 -0.00011 2.32593 A31 2.03361 0.00003 0.00002 0.00016 0.00018 2.03379 A32 1.93640 0.00000 -0.00001 0.00006 0.00005 1.93646 A33 1.91141 0.00000 -0.00001 -0.00014 -0.00015 1.91126 A34 1.90967 0.00000 0.00004 0.00002 0.00006 1.90973 A35 1.91661 0.00000 -0.00002 0.00008 0.00006 1.91668 A36 1.91563 0.00001 0.00001 -0.00004 -0.00002 1.91561 A37 1.87301 -0.00001 -0.00001 0.00000 -0.00001 1.87300 A38 1.81458 0.00000 0.00003 0.00014 0.00017 1.81475 A39 1.82456 -0.00004 0.00024 -0.00058 -0.00034 1.82422 A40 2.42950 0.00000 0.00004 0.00205 0.00209 2.43159 A41 1.81680 0.00003 0.00005 0.00013 0.00018 1.81698 D1 0.23230 0.00000 -0.00005 0.00006 0.00001 0.23231 D2 -2.92834 0.00000 -0.00009 0.00003 -0.00006 -2.92840 D3 -2.93943 0.00000 -0.00004 0.00011 0.00007 -2.93936 D4 0.18312 0.00000 -0.00007 0.00007 0.00000 0.18311 D5 0.03368 0.00000 0.00005 -0.00003 0.00003 0.03371 D6 3.09268 0.00000 0.00005 0.00010 0.00015 3.09282 D7 -3.07712 0.00000 0.00004 -0.00008 -0.00004 -3.07716 D8 -0.01813 0.00000 0.00004 0.00005 0.00008 -0.01805 D9 0.03647 0.00000 0.00000 0.00011 0.00011 0.03659 D10 3.10695 0.00000 -0.00008 -0.00001 -0.00009 3.10686 D11 -3.08563 0.00000 0.00004 0.00015 0.00019 -3.08544 D12 -0.01515 0.00000 -0.00004 0.00002 -0.00002 -0.01517 D13 -0.51500 0.00000 0.00004 -0.00029 -0.00025 -0.51525 D14 1.59575 -0.00001 0.00007 -0.00036 -0.00028 1.59547 D15 -2.66136 0.00000 0.00007 -0.00035 -0.00028 -2.66163 D16 2.69629 0.00000 0.00012 -0.00017 -0.00004 2.69624 D17 -1.47615 0.00000 0.00015 -0.00023 -0.00008 -1.47623 D18 0.54993 0.00000 0.00015 -0.00023 -0.00007 0.54986 D19 0.71915 0.00000 -0.00004 0.00028 0.00023 0.71938 D20 2.87381 0.00000 0.00001 0.00021 0.00022 2.87404 D21 -1.38070 0.00000 0.00001 0.00030 0.00031 -1.38040 D22 -1.38426 0.00000 -0.00005 0.00046 0.00041 -1.38385 D23 0.77040 0.00000 0.00001 0.00039 0.00040 0.77080 D24 2.79907 0.00001 0.00001 0.00048 0.00048 2.79955 D25 2.87432 -0.00001 -0.00008 0.00029 0.00021 2.87453 D26 -1.25420 0.00000 -0.00003 0.00022 0.00019 -1.25400 D27 0.77447 0.00000 -0.00003 0.00031 0.00028 0.77475 D28 -1.89708 0.00000 0.00054 0.01062 0.01116 -1.88592 D29 0.24267 0.00000 0.00055 0.01049 0.01104 0.25370 D30 2.30845 0.00000 0.00056 0.01065 0.01122 2.31967 D31 -0.51226 0.00000 -0.00001 -0.00015 -0.00015 -0.51241 D32 2.71020 0.00000 0.00000 -0.00027 -0.00027 2.70993 D33 -2.65715 0.00000 -0.00006 -0.00011 -0.00017 -2.65732 D34 0.56530 0.00000 -0.00005 -0.00023 -0.00028 0.56502 D35 1.60390 0.00000 -0.00006 -0.00010 -0.00016 1.60373 D36 -1.45683 -0.00001 -0.00006 -0.00022 -0.00028 -1.45711 D37 0.96303 -0.00001 -0.00107 -0.01377 -0.01484 0.94819 D38 -2.99408 0.00000 -0.00047 -0.01158 -0.01205 -3.00614 D39 0.00035 -0.00001 -0.00005 -0.00012 -0.00017 0.00018 D40 -3.09639 0.00000 0.00006 -0.00028 -0.00023 -3.09662 D41 3.09222 0.00000 0.00011 -0.00001 0.00009 3.09231 D42 -0.00453 0.00001 0.00022 -0.00018 0.00004 -0.00449 D43 -0.20787 0.00001 0.00019 0.00047 0.00066 -0.20720 D44 2.97481 0.00001 0.00006 0.00040 0.00046 2.97526 D45 2.83605 0.00001 0.00023 0.00219 0.00242 2.83847 D46 0.20713 0.00001 -0.00010 -0.00029 -0.00039 0.20674 D47 -0.34203 0.00000 0.00014 0.00232 0.00246 -0.33958 D48 -2.97095 0.00000 -0.00019 -0.00016 -0.00035 -2.97130 D49 -1.73963 -0.00001 -0.00030 -0.00060 -0.00090 -1.74053 D50 2.41313 0.00000 -0.00026 -0.00065 -0.00091 2.41222 D51 0.33173 -0.00001 -0.00026 -0.00065 -0.00091 0.33082 D52 -0.58783 0.00001 -0.00042 -0.00154 -0.00196 -0.58979 D53 1.74034 0.00000 0.00023 0.00044 0.00067 1.74101 D54 1.54085 0.00001 -0.00040 -0.00147 -0.00187 1.53897 D55 -2.41417 0.00000 0.00025 0.00051 0.00076 -2.41341 D56 -2.66031 0.00001 -0.00042 -0.00139 -0.00181 -2.66213 D57 -0.33214 0.00000 0.00023 0.00059 0.00082 -0.33132 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.017698 0.001800 NO RMS Displacement 0.004539 0.001200 NO Predicted change in Energy=-1.348361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390505 1.316617 -0.062603 2 6 0 -2.668173 0.697445 1.238584 3 6 0 -2.407601 -0.603772 1.447190 4 6 0 -1.779077 -1.447522 0.361645 5 6 0 -2.152098 -0.949391 -1.047674 6 6 0 -2.126038 0.559728 -1.142478 7 1 0 -2.431186 2.401099 -0.141509 8 1 0 -3.072101 1.319613 2.034027 9 1 0 -2.583387 -1.055037 2.421481 10 1 0 -0.683788 -1.417000 0.481969 11 1 0 -1.479099 -1.396249 -1.788340 12 1 0 -1.964834 1.017695 -2.116408 13 1 0 -2.067505 -2.499622 0.472464 14 1 0 -3.167268 -1.293914 -1.309981 15 6 0 2.864884 1.288226 -0.354435 16 6 0 1.648834 0.749998 -0.353102 17 6 0 3.106019 -0.879381 0.058878 18 1 0 3.192652 -1.072324 1.142540 19 1 0 3.482167 -1.726937 -0.520420 20 8 0 3.838495 0.297859 -0.275307 21 8 0 1.738053 -0.637261 -0.272456 22 1 0 3.211202 2.305634 -0.442958 23 1 0 0.656176 1.165137 -0.435625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467502 0.000000 3 C 2.442880 1.343346 0.000000 4 C 2.862568 2.482014 1.511742 0.000000 5 C 2.482337 2.864503 2.531617 1.540604 0.000000 6 C 1.344974 2.445881 2.852962 2.532157 1.512318 7 H 1.088110 2.205280 3.399084 3.935771 3.482070 8 H 2.204641 1.087649 2.117864 3.482213 3.935946 9 H 3.439858 2.116040 1.088018 2.245859 3.497458 10 H 3.268349 2.996853 2.136475 1.102301 2.171268 11 H 3.341926 3.867780 3.458149 2.171417 1.095991 12 H 2.118646 3.442850 3.940105 3.500363 2.246483 13 H 3.867080 3.342002 2.158704 1.096534 2.172831 14 H 2.995695 3.272582 2.942003 2.178303 1.103663 15 C 5.263562 5.788043 5.884268 5.437229 5.536932 16 C 4.089218 4.601388 4.639871 4.134069 4.221071 17 C 5.920215 6.100769 5.692397 4.927333 5.373747 18 H 6.191209 6.122955 5.628072 5.046649 5.777414 19 H 6.630316 6.840936 6.310496 5.341984 5.712050 20 O 6.315343 6.692403 6.541686 5.916855 6.167609 21 O 4.572382 4.845566 4.488291 3.664534 3.978903 22 H 5.701048 6.323045 6.603654 6.295748 6.302845 23 H 3.073167 3.751400 4.007587 3.659519 3.568226 6 7 8 9 10 6 C 0.000000 7 H 2.117948 0.000000 8 H 3.400390 2.512637 0.000000 9 H 3.939345 4.305457 2.455183 0.000000 10 H 2.937068 4.244998 3.949934 2.738832 0.000000 11 H 2.159053 4.247161 4.952177 4.365601 2.405671 12 H 1.088237 2.455915 4.306194 5.027053 3.784228 13 H 3.459925 4.952403 4.246675 2.480247 1.756939 14 H 2.132653 3.944651 4.245230 3.784414 3.064949 15 C 5.104999 5.415919 6.399494 6.548301 4.539922 16 C 3.861214 4.406525 5.320721 5.372909 3.291557 17 C 5.557761 6.439126 6.848793 6.162961 3.851062 18 H 6.014430 6.733573 6.764854 5.915963 3.947397 19 H 6.088329 7.221634 7.665840 6.774745 4.296047 20 O 6.032927 6.614410 7.357537 7.095320 4.895432 21 O 4.137744 5.160556 5.682148 5.109470 2.653764 22 H 5.658944 5.651241 6.825510 7.285353 5.466666 23 H 2.933747 3.338549 4.474717 4.856644 3.050395 11 12 13 14 15 11 H 0.000000 12 H 2.484088 0.000000 13 H 2.583581 4.368560 0.000000 14 H 1.757617 2.727583 2.416676 0.000000 15 C 5.304024 5.148194 6.273756 6.630790 0.000000 16 C 4.055890 4.029826 5.005273 5.318650 1.329838 17 C 4.970178 5.834750 5.437057 6.434264 2.219796 18 H 5.524513 6.448921 5.491396 6.820011 2.814350 19 H 5.131387 6.304759 5.690494 6.710134 3.082174 20 O 5.782393 6.130778 6.577682 7.258445 1.391045 21 O 3.636486 4.455380 4.301810 5.056662 2.232480 22 H 6.124778 5.590220 7.196751 7.375185 1.078374 23 H 3.598601 3.117124 4.655483 4.629272 2.213625 16 17 18 19 20 16 C 0.000000 17 C 2.224408 0.000000 18 H 2.818010 1.104109 0.000000 19 H 3.086148 1.093354 1.810463 0.000000 20 O 2.237208 1.426217 2.074803 2.070471 0.000000 21 O 1.392463 1.428192 2.075416 2.071427 2.299199 22 H 2.206597 3.226023 3.731588 4.042406 2.110157 23 H 1.079129 3.228981 3.732365 4.044441 3.302276 21 22 23 21 O 0.000000 22 H 3.295431 0.000000 23 H 2.108488 2.798025 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 -2.361818 1.421201 0.052039 2 6 0 -2.766943 0.586233 1.188817 3 6 0 -2.569275 -0.742316 1.167304 4 6 0 -1.882687 -1.400349 -0.007836 5 6 0 -2.120885 -0.632179 -1.321852 6 6 0 -2.035318 0.865264 -1.128336 7 1 0 -2.358610 2.502208 0.176118 8 1 0 -3.213511 1.069459 2.054872 9 1 0 -2.840202 -1.356971 2.023215 10 1 0 -0.800653 -1.446503 0.197447 11 1 0 -1.404823 -0.966709 -2.081156 12 1 0 -1.778714 1.487146 -1.983717 13 1 0 -2.215209 -2.439307 -0.119111 14 1 0 -3.122185 -0.871862 -1.719371 15 6 0 2.895654 1.189064 0.152946 16 6 0 1.665885 0.720326 -0.037895 17 6 0 3.027347 -1.026776 0.167162 18 1 0 3.017635 -1.421040 1.198432 19 1 0 3.420683 -1.769869 -0.531783 20 8 0 3.824859 0.154535 0.116415 21 8 0 1.700488 -0.660560 -0.213710 22 1 0 3.282805 2.186999 0.283835 23 1 0 0.698249 1.191845 -0.114517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0966533 0.4688638 0.4459007 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 570.8130789943 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000453 0.000073 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637213 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0094 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 0.000001903 -0.000007248 -0.000022466 2 6 -0.000003366 0.000005076 0.000007164 3 6 0.000004486 -0.000000084 -0.000002503 4 6 0.000000353 0.000013597 0.000006881 5 6 0.000016999 -0.000006744 -0.000005741 6 6 -0.000008549 0.000022528 0.000014772 7 1 -0.000000269 0.000000935 0.000005965 8 1 -0.000001274 -0.000000483 -0.000004541 9 1 0.000000177 -0.000008503 0.000003183 10 1 -0.000011907 0.000001519 -0.000008842 11 1 -0.000000465 -0.000003637 -0.000007315 12 1 0.000004989 -0.000002824 0.000003478 13 1 -0.000002111 -0.000006002 0.000000815 14 1 -0.000001360 -0.000001574 0.000013227 15 6 0.000004376 0.000009859 -0.000019848 16 6 -0.000075343 -0.000019712 0.000036127 17 6 -0.000025646 0.000027839 0.000009838 18 1 0.000000798 -0.000025117 0.000009838 19 1 0.000009193 0.000015720 0.000002285 20 8 0.000041315 -0.000010132 -0.000010129 21 8 0.000027588 0.000014211 -0.000025480 22 1 0.000011112 -0.000005090 0.000002469 23 1 0.000006999 -0.000014135 -0.000009176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075343 RMS 0.000015815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040067 RMS 0.000008922 Search for a local minimum. Step number 68 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -1.57D-07 DEPred=-1.35D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.82D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 -1 ITU= 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00042 0.00153 0.00205 0.00237 Eigenvalues --- 0.00532 0.00743 0.00930 0.01190 0.01385 Eigenvalues --- 0.01724 0.01981 0.02126 0.02272 0.02431 Eigenvalues --- 0.02627 0.03144 0.04236 0.04631 0.05538 Eigenvalues --- 0.05925 0.06898 0.07156 0.07787 0.09199 Eigenvalues --- 0.09982 0.10808 0.11630 0.12296 0.13317 Eigenvalues --- 0.15108 0.15661 0.15935 0.16002 0.16086 Eigenvalues --- 0.18393 0.19042 0.21646 0.22049 0.25217 Eigenvalues --- 0.28013 0.28886 0.30047 0.31055 0.31630 Eigenvalues --- 0.32197 0.32440 0.32790 0.33174 0.34146 Eigenvalues --- 0.34343 0.35080 0.35105 0.35122 0.35146 Eigenvalues --- 0.35502 0.36714 0.37550 0.40904 0.43259 Eigenvalues --- 0.53967 0.54862 0.57768 Eigenvalue 1 is 3.89D-06 Eigenvector: D37 D38 D29 D30 D28 1 0.51564 0.43388 -0.40701 -0.40684 -0.40612 A25 D56 D54 D52 D47 1 -0.13346 0.07854 0.07489 0.06884 -0.06587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.87365666D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35462 0.12947 -0.11056 -0.04097 -0.33255 Iteration 1 RMS(Cart)= 0.00528777 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00006087 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77318 0.00000 0.00002 0.00000 0.00002 2.77319 R2 2.54163 -0.00001 -0.00001 0.00000 -0.00001 2.54162 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53856 0.00001 0.00000 0.00001 0.00000 2.53856 R5 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R6 2.85678 0.00000 0.00001 -0.00001 0.00000 2.85678 R7 2.05606 0.00001 -0.00001 0.00000 -0.00001 2.05605 R8 2.91132 -0.00001 -0.00001 -0.00001 -0.00002 2.91130 R9 2.08305 -0.00001 0.00004 -0.00001 0.00003 2.08308 R10 2.07215 0.00001 -0.00002 0.00004 0.00002 2.07217 R11 2.85787 0.00001 -0.00001 0.00000 -0.00001 2.85786 R12 2.07112 0.00001 0.00000 0.00002 0.00001 2.07114 R13 2.08562 0.00000 0.00000 0.00001 0.00002 2.08564 R14 2.05647 0.00000 0.00000 -0.00001 -0.00001 2.05646 R15 5.01489 0.00000 0.00025 0.00033 0.00058 5.01547 R16 2.51303 0.00004 0.00002 0.00004 0.00007 2.51310 R17 2.62869 0.00002 -0.00001 0.00015 0.00014 2.62883 R18 2.03783 0.00000 0.00000 -0.00002 -0.00003 2.03781 R19 2.63137 -0.00003 0.00001 -0.00018 -0.00016 2.63121 R20 2.03926 -0.00001 -0.00001 0.00001 0.00001 2.03927 R21 2.08646 0.00001 0.00002 -0.00001 0.00001 2.08647 R22 2.06614 -0.00001 0.00001 0.00000 0.00002 2.06616 R23 2.69516 0.00000 -0.00006 -0.00005 -0.00012 2.69504 R24 2.69889 0.00000 -0.00010 0.00010 0.00000 2.69889 A1 2.10792 0.00000 0.00000 -0.00003 -0.00003 2.10790 A2 2.06888 -0.00001 0.00000 -0.00004 -0.00004 2.06884 A3 2.10599 0.00000 0.00001 0.00006 0.00007 2.10606 A4 2.10561 0.00000 -0.00001 0.00005 0.00004 2.10565 A5 2.06846 0.00000 0.00002 -0.00007 -0.00005 2.06841 A6 2.10896 0.00000 -0.00001 0.00001 0.00000 2.10896 A7 2.10571 0.00000 -0.00002 0.00000 -0.00002 2.10569 A8 2.10536 0.00001 0.00002 0.00001 0.00003 2.10539 A9 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A10 1.95601 0.00000 -0.00005 -0.00003 -0.00008 1.95593 A11 1.89577 0.00000 -0.00005 0.00006 0.00001 1.89578 A12 1.93219 0.00000 0.00005 -0.00005 0.00000 1.93219 A13 1.90868 -0.00001 0.00002 0.00021 0.00023 1.90891 A14 1.91665 0.00000 0.00000 -0.00007 -0.00007 1.91658 A15 1.85136 0.00000 0.00003 -0.00012 -0.00009 1.85127 A16 1.95608 0.00000 -0.00004 0.00008 0.00004 1.95613 A17 1.91527 0.00000 0.00001 0.00012 0.00012 1.91539 A18 1.91686 -0.00001 0.00003 -0.00019 -0.00016 1.91670 A19 1.93255 0.00000 -0.00003 0.00008 0.00005 1.93260 A20 1.88857 0.00000 0.00001 -0.00003 -0.00002 1.88856 A21 1.85139 0.00000 0.00002 -0.00007 -0.00005 1.85134 A22 2.10348 0.00000 -0.00005 -0.00006 -0.00011 2.10336 A23 2.10698 0.00000 0.00003 0.00003 0.00005 2.10704 A24 2.06986 0.00000 0.00003 0.00003 0.00006 2.06991 A25 2.65494 -0.00001 0.00220 0.00163 0.00382 2.65877 A26 1.93031 0.00001 -0.00005 0.00008 0.00003 1.93033 A27 2.31258 0.00001 0.00000 0.00012 0.00012 2.31270 A28 2.03936 -0.00002 0.00005 -0.00020 -0.00016 2.03920 A29 1.92270 -0.00002 0.00000 0.00003 0.00003 1.92273 A30 2.32593 0.00002 -0.00008 0.00014 0.00006 2.32599 A31 2.03379 0.00000 0.00008 -0.00015 -0.00006 2.03373 A32 1.93646 -0.00001 0.00004 -0.00013 -0.00008 1.93637 A33 1.91126 0.00001 -0.00005 0.00021 0.00016 1.91142 A34 1.90973 0.00000 -0.00008 0.00006 -0.00002 1.90970 A35 1.91668 -0.00002 0.00008 -0.00019 -0.00011 1.91657 A36 1.91561 0.00001 0.00000 -0.00010 -0.00011 1.91550 A37 1.87300 0.00001 0.00001 0.00016 0.00017 1.87318 A38 1.81475 -0.00002 -0.00002 -0.00004 -0.00006 1.81469 A39 1.82422 -0.00003 -0.00028 0.00020 -0.00009 1.82413 A40 2.43159 0.00001 0.00069 -0.00017 0.00051 2.43210 A41 1.81698 0.00002 -0.00005 0.00009 0.00004 1.81702 D1 0.23231 0.00000 0.00008 0.00011 0.00019 0.23250 D2 -2.92840 0.00000 0.00004 0.00009 0.00013 -2.92827 D3 -2.93936 0.00000 0.00019 0.00006 0.00025 -2.93911 D4 0.18311 0.00000 0.00014 0.00004 0.00019 0.18330 D5 0.03371 0.00000 0.00011 0.00011 0.00022 0.03393 D6 3.09282 0.00000 0.00016 0.00004 0.00020 3.09302 D7 -3.07716 0.00000 0.00001 0.00016 0.00017 -3.07700 D8 -0.01805 0.00000 0.00006 0.00008 0.00014 -0.01791 D9 0.03659 0.00000 -0.00009 -0.00030 -0.00039 0.03620 D10 3.10686 0.00000 -0.00010 -0.00008 -0.00018 3.10668 D11 -3.08544 0.00000 -0.00005 -0.00027 -0.00033 -3.08577 D12 -0.01517 0.00000 -0.00006 -0.00006 -0.00012 -0.01528 D13 -0.51525 0.00000 -0.00007 0.00027 0.00020 -0.51504 D14 1.59547 0.00000 -0.00010 0.00056 0.00045 1.59592 D15 -2.66163 0.00000 -0.00007 0.00042 0.00035 -2.66128 D16 2.69624 0.00000 -0.00007 0.00006 -0.00001 2.69624 D17 -1.47623 0.00000 -0.00010 0.00034 0.00025 -1.47598 D18 0.54986 0.00000 -0.00006 0.00020 0.00014 0.55000 D19 0.71938 0.00000 0.00025 -0.00003 0.00023 0.71961 D20 2.87404 0.00000 0.00019 0.00022 0.00041 2.87445 D21 -1.38040 0.00000 0.00024 0.00009 0.00033 -1.38007 D22 -1.38385 0.00000 0.00033 -0.00022 0.00010 -1.38375 D23 0.77080 0.00000 0.00026 0.00003 0.00029 0.77109 D24 2.79955 0.00000 0.00031 -0.00010 0.00021 2.79976 D25 2.87453 0.00000 0.00028 -0.00016 0.00012 2.87465 D26 -1.25400 0.00000 0.00022 0.00008 0.00030 -1.25370 D27 0.77475 0.00000 0.00026 -0.00004 0.00022 0.77497 D28 -1.88592 0.00000 0.00608 0.00828 0.01436 -1.87156 D29 0.25370 0.00000 0.00601 0.00841 0.01442 0.26812 D30 2.31967 0.00000 0.00603 0.00838 0.01441 2.33408 D31 -0.51241 0.00000 -0.00028 -0.00015 -0.00043 -0.51284 D32 2.70993 0.00000 -0.00032 -0.00008 -0.00040 2.70953 D33 -2.65732 0.00000 -0.00024 -0.00042 -0.00065 -2.65798 D34 0.56502 0.00000 -0.00028 -0.00034 -0.00063 0.56439 D35 1.60373 -0.00001 -0.00025 -0.00036 -0.00061 1.60313 D36 -1.45711 -0.00001 -0.00029 -0.00029 -0.00058 -1.45769 D37 0.94819 -0.00001 -0.00718 -0.00952 -0.01670 0.93149 D38 -3.00614 -0.00001 -0.00682 -0.00921 -0.01603 -3.02217 D39 0.00018 -0.00001 0.00000 0.00001 0.00001 0.00020 D40 -3.09662 0.00001 -0.00011 -0.00053 -0.00064 -3.09726 D41 3.09231 0.00000 -0.00013 -0.00015 -0.00028 3.09203 D42 -0.00449 0.00001 -0.00024 -0.00070 -0.00094 -0.00542 D43 -0.20720 0.00000 -0.00019 0.00049 0.00031 -0.20690 D44 2.97526 0.00000 -0.00008 0.00062 0.00054 2.97580 D45 2.83847 0.00001 0.00083 -0.00047 0.00036 2.83882 D46 0.20674 0.00001 0.00018 -0.00051 -0.00033 0.20641 D47 -0.33958 0.00000 0.00092 -0.00003 0.00089 -0.33869 D48 -2.97130 0.00000 0.00027 -0.00007 0.00021 -2.97110 D49 -1.74053 -0.00001 0.00043 -0.00108 -0.00065 -1.74118 D50 2.41222 0.00000 0.00036 -0.00094 -0.00058 2.41164 D51 0.33082 0.00000 0.00031 -0.00080 -0.00049 0.33033 D52 -0.58979 0.00002 -0.00070 0.00081 0.00012 -0.58968 D53 1.74101 0.00001 -0.00040 0.00115 0.00075 1.74176 D54 1.53897 0.00001 -0.00070 0.00063 -0.00007 1.53890 D55 -2.41341 0.00000 -0.00041 0.00097 0.00056 -2.41285 D56 -2.66213 0.00000 -0.00060 0.00044 -0.00016 -2.66229 D57 -0.33132 -0.00001 -0.00031 0.00078 0.00047 -0.33085 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.022228 0.001800 NO RMS Displacement 0.005304 0.001200 NO Predicted change in Energy=-1.257411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387184 1.316451 -0.063542 2 6 0 -2.660903 0.697934 1.238804 3 6 0 -2.402147 -0.603788 1.446528 4 6 0 -1.780132 -1.449037 0.358405 5 6 0 -2.158092 -0.950118 -1.049305 6 6 0 -2.128782 0.558915 -1.144425 7 1 0 -2.425768 2.401024 -0.142278 8 1 0 -3.060339 1.321031 2.035790 9 1 0 -2.574800 -1.054571 2.421598 10 1 0 -0.684268 -1.421168 0.474217 11 1 0 -1.489611 -1.398761 -1.792987 12 1 0 -1.970355 1.016419 -2.119019 13 1 0 -2.070558 -2.500468 0.470471 14 1 0 -3.175297 -1.292179 -1.306945 15 6 0 2.863057 1.289453 -0.351899 16 6 0 1.647907 0.749114 -0.354067 17 6 0 3.106636 -0.877507 0.063123 18 1 0 3.190379 -1.070364 1.147032 19 1 0 3.485883 -1.724478 -0.515026 20 8 0 3.838196 0.300791 -0.269066 21 8 0 1.739221 -0.637854 -0.272253 22 1 0 3.208028 2.307324 -0.440192 23 1 0 0.654748 1.162478 -0.439482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467511 0.000000 3 C 2.442919 1.343348 0.000000 4 C 2.862600 2.482004 1.511741 0.000000 5 C 2.482246 2.864321 2.531539 1.540592 0.000000 6 C 1.344969 2.445865 2.853006 2.532179 1.512312 7 H 1.088112 2.205264 3.399082 3.935798 3.482026 8 H 2.204621 1.087652 2.117870 3.482216 3.935731 9 H 3.439893 2.116056 1.088015 2.245855 3.497388 10 H 3.268587 2.997043 2.136494 1.102318 2.171443 11 H 3.342004 3.867791 3.458202 2.171502 1.095998 12 H 2.118668 3.442857 3.940132 3.500328 2.246509 13 H 3.867078 3.341948 2.158711 1.096546 2.172778 14 H 2.995351 3.272001 2.941642 2.178184 1.103672 15 C 5.258223 5.778786 5.877166 5.437193 5.542021 16 C 4.085123 4.594093 4.634158 4.134118 4.225680 17 C 5.917056 6.093336 5.686424 4.928928 5.381461 18 H 6.186404 6.113330 5.619942 5.046911 5.783122 19 H 6.629027 6.835713 6.306547 5.345059 5.721847 20 O 6.311035 6.683538 6.534785 5.917873 6.174870 21 O 4.570567 4.840321 4.484005 3.666278 3.986272 22 H 5.694743 6.312964 6.596086 6.295216 6.306916 23 H 3.068940 3.745128 4.002667 3.658590 3.570296 6 7 8 9 10 6 C 0.000000 7 H 2.117986 0.000000 8 H 3.400351 2.512577 0.000000 9 H 3.939390 4.305440 2.455216 0.000000 10 H 2.937235 4.245237 3.950174 2.738758 0.000000 11 H 2.159089 4.247305 4.952170 4.365642 2.406096 12 H 1.088229 2.456021 4.306192 5.027083 3.784273 13 H 3.459928 4.952399 4.246615 2.480277 1.756902 14 H 2.132641 3.944363 4.244521 3.784057 3.065029 15 C 5.106882 5.408438 6.386601 6.538886 4.540204 16 C 3.863187 4.400964 5.310940 5.365524 3.291689 17 C 5.561572 6.434162 6.837877 6.154061 3.851690 18 H 6.016544 6.727107 6.751306 5.904410 3.948245 19 H 6.093807 7.218471 7.657336 6.767895 4.296599 20 O 6.036365 6.607896 7.344592 7.085421 4.895947 21 O 4.141785 5.157403 5.674510 5.103064 2.654072 22 H 5.659896 5.642445 6.811438 7.275526 5.466970 23 H 2.934156 3.333452 4.466988 4.850884 3.050089 11 12 13 14 15 11 H 0.000000 12 H 2.484050 0.000000 13 H 2.583506 4.368523 0.000000 14 H 1.757594 2.727816 2.416530 0.000000 15 C 5.314974 5.153556 6.275377 6.636164 0.000000 16 C 4.065449 4.034641 5.006658 5.323359 1.329873 17 C 4.984208 5.841621 5.440889 6.442959 2.219751 18 H 5.536593 6.454063 5.493669 6.825910 2.814724 19 H 5.147311 6.313148 5.696262 6.722004 3.081932 20 O 5.796234 6.137891 6.580832 7.266625 1.391118 21 O 3.649242 4.461851 4.305275 5.064704 2.232457 22 H 6.134568 5.594689 7.197753 7.379331 1.078360 23 H 3.604191 3.119831 4.655372 4.631100 2.213690 16 17 18 19 20 16 C 0.000000 17 C 2.224373 0.000000 18 H 2.818336 1.104113 0.000000 19 H 3.085890 1.093363 1.810421 0.000000 20 O 2.237317 1.426155 2.074866 2.070346 0.000000 21 O 1.392376 1.428193 2.075402 2.071357 2.299295 22 H 2.206675 3.225950 3.732072 4.042057 2.110111 23 H 1.079134 3.228917 3.732565 4.044199 3.302406 21 22 23 21 O 0.000000 22 H 3.295401 0.000000 23 H 2.108374 2.798198 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 -2.358215 1.421753 0.053182 2 6 0 -2.758060 0.588090 1.192795 3 6 0 -2.562592 -0.740782 1.171003 4 6 0 -1.884270 -1.400679 -0.007884 5 6 0 -2.129188 -0.632804 -1.320822 6 6 0 -2.039611 0.864587 -1.128764 7 1 0 -2.352409 2.502817 0.176695 8 1 0 -3.198818 1.072580 2.061121 9 1 0 -2.829373 -1.354467 2.028905 10 1 0 -0.801104 -1.448801 0.190966 11 1 0 -1.418670 -0.969159 -2.084523 12 1 0 -1.786804 1.485483 -1.985980 13 1 0 -2.219347 -2.439098 -0.116606 14 1 0 -3.133469 -0.870846 -1.711781 15 6 0 2.893968 1.189040 0.149819 16 6 0 1.664879 0.719056 -0.042580 17 6 0 3.027309 -1.026630 0.167654 18 1 0 3.016100 -1.419853 1.199310 19 1 0 3.422397 -1.770216 -0.529791 20 8 0 3.824076 0.155105 0.116836 21 8 0 1.700794 -0.662018 -0.215947 22 1 0 3.280277 2.187440 0.279521 23 1 0 0.696952 1.189630 -0.121369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0941783 0.4690949 0.4461961 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 570.8236969858 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000387 -0.000542 0.000107 Ang= 0.08 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=164757679. 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) = -500.532637258 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0094 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 -0.000007029 -0.000008954 -0.000014193 2 6 -0.000006401 0.000011552 0.000014608 3 6 -0.000007081 -0.000000392 -0.000015518 4 6 0.000020900 -0.000005973 0.000012526 5 6 0.000014532 -0.000016797 -0.000015903 6 6 -0.000010681 0.000021808 0.000018595 7 1 0.000002800 0.000000182 0.000001911 8 1 0.000007134 -0.000001767 -0.000000953 9 1 -0.000001173 -0.000007235 0.000004254 10 1 -0.000016356 0.000017691 -0.000011861 11 1 -0.000000118 -0.000003254 -0.000003981 12 1 0.000003257 -0.000001322 0.000000849 13 1 -0.000006433 0.000001125 0.000003632 14 1 0.000002861 0.000003066 0.000009202 15 6 0.000003488 -0.000008489 -0.000029118 16 6 -0.000038844 0.000030965 0.000048682 17 6 -0.000009397 -0.000062085 0.000009438 18 1 0.000004761 -0.000010508 0.000009542 19 1 0.000010277 0.000005390 0.000010094 20 8 -0.000020672 0.000036949 -0.000020757 21 8 0.000038914 -0.000006900 -0.000021275 22 1 0.000001374 0.000008626 0.000012458 23 1 0.000013887 -0.000003680 -0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062085 RMS 0.000016944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043893 RMS 0.000009290 Search for a local minimum. Step number 69 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -4.45D-08 DEPred=-1.26D-07 R= 3.54D-01 Trust test= 3.54D-01 RLast= 3.44D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 0 ITU= -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00045 0.00132 0.00233 0.00237 Eigenvalues --- 0.00507 0.00796 0.00916 0.01322 0.01595 Eigenvalues --- 0.01850 0.01969 0.02104 0.02176 0.02430 Eigenvalues --- 0.02604 0.03138 0.04195 0.04776 0.05498 Eigenvalues --- 0.06002 0.06478 0.06769 0.07821 0.09169 Eigenvalues --- 0.09796 0.10765 0.11537 0.12275 0.13135 Eigenvalues --- 0.14470 0.15723 0.15939 0.16000 0.16014 Eigenvalues --- 0.18367 0.19897 0.21735 0.22554 0.25004 Eigenvalues --- 0.28007 0.29494 0.30420 0.30979 0.31735 Eigenvalues --- 0.32173 0.32327 0.32845 0.33178 0.34109 Eigenvalues --- 0.34353 0.35063 0.35111 0.35122 0.35145 Eigenvalues --- 0.36199 0.37516 0.37571 0.40005 0.42743 Eigenvalues --- 0.53742 0.54752 0.56660 Eigenvalue 1 is 3.91D-06 Eigenvector: D37 D38 D30 D28 D29 1 0.52917 0.43003 -0.38484 -0.38322 -0.38066 A25 D47 D45 D52 D54 1 -0.18005 -0.10736 -0.10639 0.10550 0.09921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.38084821D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69338 0.76393 -0.41717 -0.06241 0.02227 Iteration 1 RMS(Cart)= 0.00260091 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77319 0.00000 -0.00002 0.00002 0.00001 2.77320 R2 2.54162 -0.00001 0.00001 -0.00001 0.00000 2.54162 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53856 0.00001 -0.00001 0.00001 0.00000 2.53856 R5 2.05536 0.00000 0.00000 0.00000 -0.00001 2.05536 R6 2.85678 0.00000 0.00000 0.00002 0.00003 2.85680 R7 2.05605 0.00001 0.00000 0.00000 0.00000 2.05605 R8 2.91130 0.00000 0.00003 -0.00003 0.00000 2.91129 R9 2.08308 -0.00001 0.00000 0.00001 0.00002 2.08310 R10 2.07217 0.00000 -0.00002 0.00000 -0.00002 2.07215 R11 2.85786 0.00002 0.00002 0.00002 0.00004 2.85789 R12 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R13 2.08564 -0.00001 -0.00002 0.00000 -0.00001 2.08563 R14 2.05646 0.00000 0.00001 0.00000 0.00000 2.05646 R15 5.01547 0.00000 0.00048 -0.00089 -0.00042 5.01505 R16 2.51310 -0.00001 -0.00003 0.00002 -0.00001 2.51308 R17 2.62883 0.00000 -0.00010 0.00001 -0.00009 2.62874 R18 2.03781 0.00001 0.00001 0.00001 0.00002 2.03783 R19 2.63121 0.00002 0.00008 0.00007 0.00015 2.63136 R20 2.03927 -0.00001 0.00001 -0.00002 -0.00001 2.03925 R21 2.08647 0.00001 -0.00002 0.00003 0.00001 2.08648 R22 2.06616 -0.00001 0.00002 -0.00003 -0.00001 2.06615 R23 2.69504 0.00004 0.00008 0.00000 0.00007 2.69512 R24 2.69889 0.00000 0.00000 -0.00010 -0.00011 2.69879 A1 2.10790 0.00000 0.00002 0.00000 0.00001 2.10791 A2 2.06884 0.00000 0.00003 -0.00001 0.00002 2.06886 A3 2.10606 0.00000 -0.00005 0.00002 -0.00003 2.10603 A4 2.10565 -0.00001 -0.00004 -0.00002 -0.00006 2.10559 A5 2.06841 0.00000 0.00005 0.00000 0.00005 2.06847 A6 2.10896 0.00000 -0.00001 0.00001 0.00000 2.10897 A7 2.10569 0.00001 0.00002 0.00001 0.00003 2.10572 A8 2.10539 0.00000 -0.00003 0.00002 0.00000 2.10539 A9 2.06997 -0.00001 0.00000 -0.00003 -0.00003 2.06994 A10 1.95593 0.00000 0.00000 -0.00004 -0.00004 1.95589 A11 1.89578 0.00000 -0.00007 0.00001 -0.00006 1.89571 A12 1.93219 0.00000 -0.00002 0.00000 -0.00002 1.93218 A13 1.90891 -0.00001 -0.00003 0.00003 0.00000 1.90891 A14 1.91658 0.00000 0.00005 -0.00001 0.00005 1.91662 A15 1.85127 0.00000 0.00007 0.00000 0.00008 1.85135 A16 1.95613 -0.00001 -0.00005 -0.00002 -0.00007 1.95606 A17 1.91539 0.00000 -0.00001 0.00005 0.00004 1.91543 A18 1.91670 0.00000 0.00009 -0.00006 0.00003 1.91673 A19 1.93260 0.00001 -0.00002 0.00001 -0.00001 1.93259 A20 1.88856 0.00000 -0.00002 0.00000 -0.00002 1.88854 A21 1.85134 0.00000 0.00001 0.00001 0.00003 1.85137 A22 2.10336 0.00001 0.00004 -0.00003 0.00001 2.10337 A23 2.10704 0.00000 -0.00002 0.00002 0.00000 2.10704 A24 2.06991 0.00000 -0.00001 0.00001 0.00000 2.06991 A25 2.65877 0.00001 0.00090 0.00210 0.00300 2.66177 A26 1.93033 0.00000 0.00001 -0.00003 -0.00002 1.93031 A27 2.31270 0.00000 -0.00010 0.00000 -0.00010 2.31260 A28 2.03920 0.00000 0.00010 0.00002 0.00012 2.03932 A29 1.92273 -0.00001 -0.00002 -0.00006 -0.00008 1.92265 A30 2.32599 0.00000 -0.00007 -0.00002 -0.00008 2.32591 A31 2.03373 0.00001 0.00008 0.00007 0.00015 2.03388 A32 1.93637 -0.00001 0.00005 0.00007 0.00012 1.93649 A33 1.91142 0.00001 -0.00011 -0.00005 -0.00016 1.91126 A34 1.90970 0.00001 0.00004 -0.00003 0.00001 1.90971 A35 1.91657 0.00001 0.00008 -0.00001 0.00007 1.91664 A36 1.91550 0.00002 0.00002 0.00006 0.00008 1.91559 A37 1.87318 -0.00004 -0.00008 -0.00005 -0.00013 1.87305 A38 1.81469 0.00003 0.00010 -0.00009 0.00001 1.81470 A39 1.82413 -0.00003 -0.00007 -0.00099 -0.00106 1.82307 A40 2.43210 0.00000 0.00046 0.00079 0.00124 2.43334 A41 1.81702 0.00003 0.00005 -0.00007 -0.00002 1.81699 D1 0.23250 0.00000 -0.00006 0.00001 -0.00005 0.23245 D2 -2.92827 0.00000 -0.00010 0.00003 -0.00007 -2.92834 D3 -2.93911 0.00000 -0.00006 0.00017 0.00011 -2.93900 D4 0.18330 0.00000 -0.00010 0.00019 0.00009 0.18339 D5 0.03393 0.00000 -0.00007 0.00013 0.00006 0.03400 D6 3.09302 0.00000 -0.00003 0.00020 0.00017 3.09319 D7 -3.07700 0.00000 -0.00007 -0.00003 -0.00010 -3.07709 D8 -0.01791 0.00000 -0.00003 0.00004 0.00001 -0.01790 D9 0.03620 0.00000 0.00018 -0.00007 0.00011 0.03631 D10 3.10668 0.00000 0.00000 0.00002 0.00002 3.10670 D11 -3.08577 0.00000 0.00022 -0.00009 0.00013 -3.08563 D12 -0.01528 0.00000 0.00004 0.00000 0.00004 -0.01524 D13 -0.51504 0.00000 -0.00018 -0.00001 -0.00018 -0.51523 D14 1.59592 -0.00001 -0.00026 0.00001 -0.00025 1.59567 D15 -2.66128 0.00000 -0.00023 0.00003 -0.00020 -2.66149 D16 2.69624 0.00000 0.00001 -0.00010 -0.00009 2.69614 D17 -1.47598 0.00000 -0.00008 -0.00008 -0.00016 -1.47614 D18 0.55000 0.00000 -0.00005 -0.00006 -0.00011 0.54988 D19 0.71961 0.00000 0.00002 0.00014 0.00016 0.71977 D20 2.87445 0.00000 -0.00005 0.00018 0.00013 2.87458 D21 -1.38007 0.00000 0.00001 0.00019 0.00021 -1.37986 D22 -1.38375 -0.00001 0.00013 0.00013 0.00027 -1.38348 D23 0.77109 0.00000 0.00007 0.00017 0.00023 0.77132 D24 2.79976 0.00000 0.00013 0.00018 0.00031 2.80007 D25 2.87465 -0.00001 0.00003 0.00011 0.00015 2.87479 D26 -1.25370 0.00000 -0.00003 0.00015 0.00011 -1.25358 D27 0.77497 0.00000 0.00003 0.00016 0.00019 0.77516 D28 -1.87156 0.00000 0.00116 0.00382 0.00498 -1.86658 D29 0.26812 0.00000 0.00110 0.00380 0.00489 0.27302 D30 2.33408 0.00000 0.00119 0.00381 0.00499 2.33907 D31 -0.51284 0.00000 0.00008 -0.00022 -0.00013 -0.51297 D32 2.70953 0.00000 0.00004 -0.00028 -0.00024 2.70930 D33 -2.65798 0.00000 0.00015 -0.00028 -0.00013 -2.65810 D34 0.56439 0.00000 0.00011 -0.00034 -0.00023 0.56416 D35 1.60313 -0.00001 0.00015 -0.00030 -0.00015 1.60298 D36 -1.45769 -0.00001 0.00011 -0.00036 -0.00025 -1.45794 D37 0.93149 -0.00001 -0.00199 -0.00465 -0.00665 0.92484 D38 -3.02217 0.00000 -0.00136 -0.00548 -0.00684 -3.02901 D39 0.00020 0.00000 -0.00007 -0.00002 -0.00010 0.00010 D40 -3.09726 0.00001 0.00005 0.00016 0.00020 -3.09705 D41 3.09203 0.00000 0.00009 -0.00006 0.00003 3.09206 D42 -0.00542 0.00002 0.00021 0.00012 0.00033 -0.00510 D43 -0.20690 0.00000 0.00014 -0.00044 -0.00030 -0.20719 D44 2.97580 0.00000 0.00002 -0.00041 -0.00039 2.97541 D45 2.83882 0.00001 0.00060 0.00056 0.00116 2.83999 D46 0.20641 0.00001 -0.00003 0.00048 0.00046 0.20687 D47 -0.33869 0.00000 0.00050 0.00042 0.00091 -0.33777 D48 -2.97110 0.00000 -0.00013 0.00034 0.00021 -2.97089 D49 -1.74118 0.00000 -0.00011 0.00083 0.00072 -1.74046 D50 2.41164 0.00001 -0.00014 0.00078 0.00063 2.41227 D51 0.33033 0.00000 -0.00017 0.00074 0.00057 0.33090 D52 -0.58968 0.00000 -0.00061 0.00022 -0.00039 -0.59007 D53 1.74176 -0.00001 -0.00001 -0.00086 -0.00087 1.74089 D54 1.53890 0.00001 -0.00052 0.00033 -0.00018 1.53872 D55 -2.41285 0.00000 0.00008 -0.00074 -0.00066 -2.41351 D56 -2.66229 0.00001 -0.00046 0.00032 -0.00013 -2.66242 D57 -0.33085 0.00000 0.00014 -0.00075 -0.00061 -0.33147 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009592 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-8.047326D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386528 1.316569 -0.063728 2 6 0 -2.657966 0.698074 1.239110 3 6 0 -2.399689 -0.603869 1.446049 4 6 0 -1.780425 -1.449363 0.356529 5 6 0 -2.161087 -0.950038 -1.050308 6 6 0 -2.130878 0.559009 -1.145249 7 1 0 -2.424389 2.401185 -0.142237 8 1 0 -3.055263 1.321309 2.037053 9 1 0 -2.570620 -1.054713 2.421396 10 1 0 -0.684301 -1.422027 0.470062 11 1 0 -1.494543 -1.399037 -1.795509 12 1 0 -1.974009 1.016550 -2.120079 13 1 0 -2.071201 -2.500627 0.469121 14 1 0 -3.179101 -1.291293 -1.305785 15 6 0 2.862314 1.289464 -0.351423 16 6 0 1.647723 0.747888 -0.354418 17 6 0 3.107657 -0.876895 0.065703 18 1 0 3.190241 -1.068160 1.149990 19 1 0 3.488564 -1.724167 -0.510899 20 8 0 3.838325 0.301869 -0.266971 21 8 0 1.740490 -0.639011 -0.271696 22 1 0 3.206231 2.307679 -0.439976 23 1 0 0.654277 1.160246 -0.441252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467516 0.000000 3 C 2.442884 1.343348 0.000000 4 C 2.862578 2.482037 1.511754 0.000000 5 C 2.482271 2.864367 2.531514 1.540590 0.000000 6 C 1.344969 2.445880 2.852958 2.532136 1.512332 7 H 1.088112 2.205282 3.399060 3.935755 3.482041 8 H 2.204657 1.087649 2.117870 3.482240 3.935780 9 H 3.439871 2.116055 1.088017 2.245848 3.497343 10 H 3.268397 2.996934 2.136467 1.102328 2.171450 11 H 3.342039 3.867860 3.458220 2.171527 1.095995 12 H 2.118670 3.442874 3.940080 3.500255 2.246525 13 H 3.867085 3.341985 2.158700 1.096533 2.172803 14 H 2.995300 3.271949 2.941534 2.178203 1.103665 15 C 5.256791 5.775209 5.874035 5.436671 5.544219 16 C 4.084492 4.591380 4.631465 4.133468 4.227794 17 C 5.917272 6.090962 5.684255 4.930076 5.386139 18 H 6.185499 6.109750 5.616986 5.048011 5.787225 19 H 6.630441 6.834444 6.305255 5.346981 5.727896 20 O 6.310287 6.680349 6.532045 5.918270 6.178497 21 O 4.571632 4.839085 4.482517 3.667176 3.990648 22 H 5.692347 6.308643 6.592461 6.294166 6.308195 23 H 3.068136 3.742750 4.000089 3.657087 3.570787 6 7 8 9 10 6 C 0.000000 7 H 2.117969 0.000000 8 H 3.400388 2.512657 0.000000 9 H 3.939344 4.305442 2.455215 0.000000 10 H 2.937059 4.244969 3.950040 2.738763 0.000000 11 H 2.159098 4.247306 4.952239 4.365638 2.406207 12 H 1.088231 2.455995 4.306244 5.027034 3.784023 13 H 3.459932 4.952400 4.246644 2.480215 1.756950 14 H 2.132642 3.944341 4.244478 3.783926 3.065086 15 C 5.108394 5.406377 6.381501 6.534559 4.539327 16 C 3.865089 4.400057 5.307167 5.361803 3.290384 17 C 5.565112 6.433706 6.833733 6.150101 3.852223 18 H 6.019145 6.725345 6.745573 5.899506 3.949632 19 H 6.098641 7.219242 7.654323 6.764631 4.297252 20 O 6.038947 6.606381 7.339574 7.081116 4.895832 21 O 4.145580 5.158077 5.672074 5.100120 2.653851 22 H 5.660388 5.639262 6.805506 7.270842 5.465813 23 H 2.934993 3.332795 4.464149 4.847758 3.048018 11 12 13 14 15 11 H 0.000000 12 H 2.484008 0.000000 13 H 2.583522 4.368517 0.000000 14 H 1.757605 2.727904 2.416655 0.000000 15 C 5.319363 5.156806 6.275162 6.638510 0.000000 16 C 4.069381 4.038153 5.006142 5.325560 1.329867 17 C 4.991692 5.846888 5.442410 6.447948 2.219751 18 H 5.543703 6.458238 5.495299 6.830017 2.814279 19 H 5.156287 6.319865 5.698624 6.728818 3.082141 20 O 5.802499 6.142313 6.581665 7.270596 1.391069 21 O 3.655829 4.467091 4.306206 5.069239 2.232456 22 H 6.137955 5.596843 7.197052 7.380698 1.078371 23 H 3.605741 3.122018 4.653923 4.631657 2.213639 16 17 18 19 20 16 C 0.000000 17 C 2.224371 0.000000 18 H 2.817913 1.104120 0.000000 19 H 3.086136 1.093357 1.810496 0.000000 20 O 2.237257 1.426194 2.074794 2.070423 0.000000 21 O 1.392457 1.428136 2.075365 2.071363 2.299171 22 H 2.206631 3.225979 3.731560 4.042341 2.110154 23 H 1.079126 3.228934 3.732152 4.044487 3.302325 21 22 23 21 O 0.000000 22 H 3.295406 0.000000 23 H 2.108538 2.798049 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 -2.357754 1.421780 0.054743 2 6 0 -2.754558 0.587699 1.195120 3 6 0 -2.559436 -0.741204 1.172109 4 6 0 -1.884486 -1.400686 -0.008960 5 6 0 -2.133070 -0.632218 -1.320860 6 6 0 -2.042585 0.865079 -1.128344 7 1 0 -2.351235 2.502785 0.178732 8 1 0 -3.192715 1.071854 2.064943 9 1 0 -2.823919 -1.355259 2.030460 10 1 0 -0.800761 -1.448889 0.186852 11 1 0 -1.424854 -0.968361 -2.086787 12 1 0 -1.791917 1.486306 -1.985951 13 1 0 -2.219949 -2.439026 -0.117129 14 1 0 -3.138544 -0.869824 -1.708987 15 6 0 2.893056 1.189242 0.148393 16 6 0 1.664452 0.718121 -0.044281 17 6 0 3.028167 -1.026307 0.168037 18 1 0 3.016535 -1.418169 1.200214 19 1 0 3.424363 -1.770402 -0.528225 20 8 0 3.823987 0.156081 0.116458 21 8 0 1.701722 -0.663090 -0.216917 22 1 0 3.278368 2.188083 0.277757 23 1 0 0.696234 1.187932 -0.123944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0931162 0.4690795 0.4462243 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 570.8070852665 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000258 -0.000030 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637359 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0094 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 0.000002520 -0.000004000 -0.000010167 2 6 -0.000007626 0.000003183 0.000002967 3 6 -0.000001046 -0.000005751 -0.000007270 4 6 0.000016418 0.000011221 0.000010962 5 6 0.000014750 -0.000000050 -0.000008588 6 6 -0.000003581 0.000015280 0.000014027 7 1 -0.000001100 0.000000404 0.000003024 8 1 0.000003581 -0.000000081 -0.000003309 9 1 -0.000000326 -0.000005648 0.000004351 10 1 -0.000020304 0.000008825 -0.000007154 11 1 -0.000002105 -0.000006811 -0.000006914 12 1 -0.000000981 -0.000000810 0.000002054 13 1 -0.000003886 -0.000005697 0.000001037 14 1 0.000001511 -0.000002628 0.000008825 15 6 -0.000012028 -0.000002173 -0.000022211 16 6 -0.000029854 -0.000008022 0.000038677 17 6 -0.000010562 0.000000717 0.000017156 18 1 0.000005459 -0.000026285 0.000006793 19 1 0.000009135 0.000012317 0.000009038 20 8 0.000027015 0.000011697 -0.000020747 21 8 0.000001065 0.000018620 -0.000025833 22 1 0.000009434 -0.000001071 0.000009568 23 1 0.000002510 -0.000013237 -0.000016284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038677 RMS 0.000011997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025831 RMS 0.000007182 Search for a local minimum. Step number 70 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.01D-07 DEPred=-8.05D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.35D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 1 ITU= 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00033 0.00137 0.00223 0.00237 Eigenvalues --- 0.00420 0.00638 0.00871 0.01233 0.01569 Eigenvalues --- 0.01689 0.01950 0.02111 0.02211 0.02368 Eigenvalues --- 0.02529 0.03046 0.04193 0.04750 0.05435 Eigenvalues --- 0.05846 0.06291 0.07214 0.08001 0.09168 Eigenvalues --- 0.09845 0.10447 0.11443 0.12222 0.12919 Eigenvalues --- 0.15170 0.15706 0.15936 0.15999 0.16066 Eigenvalues --- 0.18172 0.19936 0.21695 0.21734 0.24164 Eigenvalues --- 0.27994 0.29293 0.30236 0.30820 0.31874 Eigenvalues --- 0.32267 0.32448 0.32897 0.33219 0.33987 Eigenvalues --- 0.34274 0.35065 0.35114 0.35126 0.35145 Eigenvalues --- 0.35623 0.36700 0.37574 0.42368 0.44094 Eigenvalues --- 0.53771 0.54806 0.57136 Eigenvalue 1 is 2.77D-05 Eigenvector: D37 D38 D30 D28 D29 1 0.53840 0.42937 -0.37876 -0.37643 -0.37585 A25 D47 D45 D56 A40 1 -0.15332 -0.12859 -0.12318 0.10447 -0.10294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.44591636D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01113 -0.41372 -0.53020 -0.01540 -0.05181 Iteration 1 RMS(Cart)= 0.00605093 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00006556 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 0.00000 0.00002 -0.00004 -0.00002 2.77318 R2 2.54162 -0.00001 0.00000 0.00002 0.00001 2.54164 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.53856 0.00001 0.00000 0.00001 0.00001 2.53857 R5 2.05536 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85680 0.00000 0.00003 -0.00003 0.00000 2.85680 R7 2.05605 0.00001 0.00000 0.00000 0.00000 2.05605 R8 2.91129 0.00000 -0.00001 0.00001 0.00000 2.91130 R9 2.08310 -0.00002 0.00004 -0.00004 0.00000 2.08310 R10 2.07215 0.00001 -0.00001 0.00001 0.00000 2.07214 R11 2.85789 0.00001 0.00003 0.00000 0.00003 2.85792 R12 2.07113 0.00001 0.00000 0.00001 0.00001 2.07114 R13 2.08563 0.00000 0.00000 -0.00001 -0.00001 2.08562 R14 2.05646 0.00000 0.00000 0.00000 -0.00001 2.05645 R15 5.01505 0.00000 -0.00001 0.00110 0.00109 5.01614 R16 2.51308 0.00001 0.00002 -0.00002 0.00000 2.51309 R17 2.62874 0.00001 -0.00002 -0.00005 -0.00007 2.62867 R18 2.03783 0.00000 0.00001 0.00001 0.00001 2.03784 R19 2.63136 -0.00003 0.00006 0.00002 0.00008 2.63144 R20 2.03925 -0.00001 -0.00001 0.00002 0.00001 2.03927 R21 2.08648 0.00001 0.00001 -0.00004 -0.00003 2.08646 R22 2.06615 -0.00001 0.00000 -0.00003 -0.00002 2.06612 R23 2.69512 0.00002 0.00001 0.00016 0.00017 2.69528 R24 2.69879 0.00002 -0.00010 0.00004 -0.00006 2.69873 A1 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 A2 2.06886 0.00000 0.00000 0.00003 0.00003 2.06889 A3 2.10603 0.00000 0.00000 -0.00004 -0.00003 2.10599 A4 2.10559 0.00000 -0.00003 0.00001 -0.00002 2.10557 A5 2.06847 0.00000 0.00003 0.00001 0.00003 2.06850 A6 2.10897 0.00000 0.00000 -0.00002 -0.00002 2.10895 A7 2.10572 0.00000 0.00002 -0.00003 -0.00001 2.10571 A8 2.10539 0.00000 0.00001 -0.00003 -0.00002 2.10537 A9 2.06994 0.00000 -0.00003 0.00006 0.00003 2.06996 A10 1.95589 0.00000 -0.00009 0.00003 -0.00006 1.95583 A11 1.89571 0.00000 -0.00007 0.00001 -0.00006 1.89566 A12 1.93218 0.00000 -0.00002 0.00000 -0.00002 1.93216 A13 1.90891 -0.00001 0.00015 -0.00005 0.00010 1.90901 A14 1.91662 0.00000 0.00001 0.00001 0.00002 1.91664 A15 1.85135 0.00000 0.00003 -0.00001 0.00002 1.85137 A16 1.95606 0.00000 -0.00005 -0.00002 -0.00007 1.95599 A17 1.91543 0.00000 0.00011 -0.00003 0.00008 1.91551 A18 1.91673 -0.00001 -0.00004 0.00002 -0.00003 1.91671 A19 1.93259 0.00000 0.00002 0.00004 0.00005 1.93264 A20 1.88854 0.00000 -0.00003 0.00002 -0.00001 1.88853 A21 1.85137 0.00000 -0.00001 -0.00003 -0.00004 1.85133 A22 2.10337 0.00000 -0.00006 0.00001 -0.00005 2.10332 A23 2.10704 0.00000 0.00004 -0.00005 -0.00001 2.10703 A24 2.06991 0.00000 0.00003 0.00003 0.00006 2.06997 A25 2.66177 0.00000 0.00574 -0.00043 0.00531 2.66708 A26 1.93031 0.00001 -0.00002 0.00007 0.00006 1.93037 A27 2.31260 0.00001 -0.00003 -0.00009 -0.00012 2.31247 A28 2.03932 -0.00001 0.00004 0.00002 0.00007 2.03939 A29 1.92265 -0.00001 -0.00005 0.00002 -0.00003 1.92261 A30 2.32591 0.00001 -0.00006 0.00002 -0.00004 2.32587 A31 2.03388 -0.00001 0.00011 -0.00003 0.00007 2.03395 A32 1.93649 -0.00001 0.00007 0.00000 0.00007 1.93656 A33 1.91126 0.00001 -0.00006 0.00001 -0.00006 1.91120 A34 1.90971 0.00001 0.00000 0.00006 0.00006 1.90977 A35 1.91664 -0.00001 0.00001 -0.00007 -0.00006 1.91658 A36 1.91559 0.00001 0.00002 -0.00002 0.00000 1.91559 A37 1.87305 -0.00001 -0.00003 0.00002 -0.00001 1.87303 A38 1.81470 -0.00001 -0.00001 -0.00004 -0.00005 1.81464 A39 1.82307 -0.00002 -0.00114 -0.00129 -0.00243 1.82064 A40 2.43334 0.00001 0.00164 0.00026 0.00190 2.43524 A41 1.81699 0.00002 -0.00001 0.00000 -0.00001 1.81698 D1 0.23245 0.00000 0.00006 0.00002 0.00008 0.23254 D2 -2.92834 0.00000 -0.00001 -0.00004 -0.00005 -2.92839 D3 -2.93900 0.00000 0.00026 -0.00018 0.00009 -2.93892 D4 0.18339 0.00000 0.00019 -0.00024 -0.00004 0.18334 D5 0.03400 0.00000 0.00020 -0.00009 0.00011 0.03411 D6 3.09319 0.00000 0.00028 -0.00025 0.00004 3.09322 D7 -3.07709 0.00000 -0.00001 0.00012 0.00011 -3.07698 D8 -0.01790 0.00000 0.00008 -0.00005 0.00003 -0.01787 D9 0.03631 0.00000 -0.00011 0.00005 -0.00006 0.03625 D10 3.10670 0.00000 -0.00010 -0.00003 -0.00013 3.10657 D11 -3.08563 0.00000 -0.00003 0.00011 0.00007 -3.08556 D12 -0.01524 0.00000 -0.00002 0.00003 0.00001 -0.01524 D13 -0.51523 0.00000 -0.00009 -0.00005 -0.00014 -0.51537 D14 1.59567 0.00000 0.00000 -0.00009 -0.00009 1.59558 D15 -2.66149 0.00000 -0.00002 -0.00009 -0.00011 -2.66160 D16 2.69614 0.00000 -0.00010 0.00003 -0.00007 2.69607 D17 -1.47614 0.00000 -0.00002 -0.00001 -0.00003 -1.47617 D18 0.54988 0.00000 -0.00004 -0.00001 -0.00004 0.54984 D19 0.71977 0.00000 0.00032 -0.00001 0.00031 0.72008 D20 2.87458 0.00000 0.00039 0.00000 0.00039 2.87496 D21 -1.37986 0.00000 0.00041 -0.00004 0.00037 -1.37949 D22 -1.38348 -0.00001 0.00036 -0.00001 0.00035 -1.38313 D23 0.77132 0.00000 0.00043 0.00000 0.00043 0.77175 D24 2.80007 0.00000 0.00046 -0.00004 0.00042 2.80049 D25 2.87479 0.00000 0.00024 0.00002 0.00025 2.87505 D26 -1.25358 0.00000 0.00031 0.00003 0.00034 -1.25325 D27 0.77516 0.00000 0.00033 -0.00001 0.00032 0.77549 D28 -1.86658 0.00000 0.01470 -0.00116 0.01354 -1.85304 D29 0.27302 0.00000 0.01464 -0.00115 0.01349 0.28651 D30 2.33907 0.00000 0.01475 -0.00117 0.01358 2.35265 D31 -0.51297 0.00000 -0.00040 0.00009 -0.00031 -0.51328 D32 2.70930 0.00000 -0.00048 0.00026 -0.00023 2.70907 D33 -2.65810 0.00000 -0.00052 0.00012 -0.00041 -2.65851 D34 0.56416 0.00000 -0.00060 0.00028 -0.00033 0.56384 D35 1.60298 -0.00001 -0.00050 0.00012 -0.00038 1.60260 D36 -1.45794 -0.00001 -0.00058 0.00028 -0.00030 -1.45824 D37 0.92484 -0.00001 -0.01808 0.00204 -0.01604 0.90880 D38 -3.02901 0.00000 -0.01784 0.00004 -0.01780 -3.04681 D39 0.00010 0.00000 -0.00010 0.00006 -0.00004 0.00006 D40 -3.09705 0.00001 -0.00024 0.00009 -0.00015 -3.09720 D41 3.09206 0.00000 -0.00017 0.00016 -0.00001 3.09205 D42 -0.00510 0.00001 -0.00031 0.00019 -0.00012 -0.00522 D43 -0.20719 0.00000 -0.00010 0.00006 -0.00004 -0.20724 D44 2.97541 0.00000 -0.00004 -0.00003 -0.00006 2.97535 D45 2.83999 0.00001 0.00146 -0.00102 0.00044 2.84043 D46 0.20687 0.00001 0.00026 -0.00014 0.00013 0.20700 D47 -0.33777 0.00000 0.00157 -0.00104 0.00053 -0.33724 D48 -2.97089 0.00000 0.00037 -0.00016 0.00022 -2.97067 D49 -1.74046 -0.00001 0.00032 -0.00023 0.00009 -1.74036 D50 2.41227 0.00000 0.00028 -0.00019 0.00008 2.41236 D51 0.33090 0.00000 0.00027 -0.00014 0.00012 0.33103 D52 -0.59007 0.00001 -0.00035 0.00256 0.00221 -0.58786 D53 1.74089 0.00001 -0.00042 0.00023 -0.00019 1.74070 D54 1.53872 0.00001 -0.00026 0.00260 0.00234 1.54105 D55 -2.41351 0.00000 -0.00033 0.00026 -0.00007 -2.41358 D56 -2.66242 0.00000 -0.00026 0.00251 0.00226 -2.66017 D57 -0.33147 -0.00001 -0.00032 0.00017 -0.00015 -0.33161 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.024558 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-9.036892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383429 1.316741 -0.064801 2 6 0 -2.650160 0.698968 1.239338 3 6 0 -2.393755 -0.603524 1.445186 4 6 0 -1.781478 -1.450451 0.352837 5 6 0 -2.167883 -0.950454 -1.052195 6 6 0 -2.134552 0.558521 -1.147448 7 1 0 -2.419199 2.401433 -0.143261 8 1 0 -3.042267 1.323140 2.039110 9 1 0 -2.561026 -1.053876 2.421394 10 1 0 -0.684775 -1.425383 0.461195 11 1 0 -1.506174 -1.401167 -1.800671 12 1 0 -1.981185 1.015646 -2.123026 13 1 0 -2.073933 -2.501082 0.466969 14 1 0 -3.187971 -1.289297 -1.302543 15 6 0 2.859495 1.290282 -0.348370 16 6 0 1.646478 0.745222 -0.355261 17 6 0 3.109642 -0.875211 0.070356 18 1 0 3.189119 -1.065747 1.154989 19 1 0 3.494992 -1.721557 -0.504628 20 8 0 3.838074 0.305601 -0.260331 21 8 0 1.742993 -0.641419 -0.271830 22 1 0 3.200662 2.309502 -0.436086 23 1 0 0.652154 1.154754 -0.445442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467504 0.000000 3 C 2.442864 1.343355 0.000000 4 C 2.862537 2.482034 1.511752 0.000000 5 C 2.482253 2.864317 2.531460 1.540591 0.000000 6 C 1.344977 2.445879 2.852943 2.532091 1.512346 7 H 1.088113 2.205291 3.399055 3.935709 3.482020 8 H 2.204666 1.087646 2.117865 3.482228 3.935727 9 H 3.439845 2.116049 1.088016 2.245862 3.497296 10 H 3.268232 2.996850 2.136423 1.102328 2.171524 11 H 3.342132 3.867936 3.458268 2.171593 1.096001 12 H 2.118667 3.442863 3.940058 3.500202 2.246571 13 H 3.867084 3.341992 2.158685 1.096532 2.172817 14 H 2.995118 3.271636 2.941271 2.178182 1.103661 15 C 5.250653 5.764266 5.865150 5.435250 5.548946 16 C 4.080582 4.583228 4.624307 4.131981 4.232067 17 C 5.915805 6.084396 5.679028 4.932926 5.396115 18 H 6.182024 6.100697 5.609487 5.049582 5.795035 19 H 6.631782 6.831050 6.303104 5.352558 5.741305 20 O 6.306166 6.670901 6.524645 5.919380 6.186780 21 O 4.572156 4.835293 4.479092 3.669692 3.999928 22 H 5.683792 6.295472 6.581976 6.291372 6.310957 23 H 3.063640 3.735171 3.992941 3.653342 3.571087 6 7 8 9 10 6 C 0.000000 7 H 2.117956 0.000000 8 H 3.400403 2.512702 0.000000 9 H 3.939332 4.305430 2.455186 0.000000 10 H 2.936914 4.244775 3.949933 2.738743 0.000000 11 H 2.159152 4.247398 4.952308 4.365679 2.406516 12 H 1.088226 2.455959 4.306254 5.027016 3.783847 13 H 3.459940 4.952397 4.246643 2.480210 1.756963 14 H 2.132646 3.944164 4.244138 3.783674 3.065172 15 C 5.110236 5.398272 6.366470 6.522938 4.537850 16 C 3.867636 4.395191 5.296351 5.352538 3.288293 17 C 5.571374 6.430405 6.823103 6.141318 3.853966 18 H 6.023366 6.720120 6.731911 5.887961 3.951929 19 H 6.107679 7.218538 7.646996 6.758902 4.300115 20 O 6.043443 6.599976 7.325429 7.070241 4.896231 21 O 4.152339 5.157453 5.665567 5.093933 2.654427 22 H 5.660077 5.628235 6.787758 7.257723 5.463616 23 H 2.934968 3.328473 4.455345 4.839558 3.044090 11 12 13 14 15 11 H 0.000000 12 H 2.484056 0.000000 13 H 2.583477 4.368529 0.000000 14 H 1.757580 2.728055 2.416749 0.000000 15 C 5.330304 5.163043 6.275184 6.643532 0.000000 16 C 4.078653 4.044510 5.005598 5.329964 1.329867 17 C 5.008306 5.856858 5.447037 6.458812 2.219744 18 H 5.558256 6.466036 5.498479 6.837888 2.814181 19 H 5.176296 6.332457 5.706539 6.744295 3.082118 20 O 5.817791 6.151225 6.584699 7.279781 1.391030 21 O 3.670376 4.476862 4.309651 5.079028 2.232466 22 H 6.146988 5.601015 7.195733 7.383545 1.078377 23 H 3.609399 3.125399 4.650719 4.631908 2.213627 16 17 18 19 20 16 C 0.000000 17 C 2.224366 0.000000 18 H 2.817837 1.104106 0.000000 19 H 3.086149 1.093345 1.810518 0.000000 20 O 2.237269 1.426283 2.074818 2.070449 0.000000 21 O 1.392498 1.428104 2.075367 2.071327 2.299205 22 H 2.206579 3.226013 3.731482 4.042371 2.110166 23 H 1.079133 3.228940 3.732050 4.044552 3.302334 21 22 23 21 O 0.000000 22 H 3.295408 0.000000 23 H 2.108627 2.797931 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 -2.354779 1.422184 0.055834 2 6 0 -2.745151 0.589579 1.199490 3 6 0 -2.551925 -0.739604 1.176277 4 6 0 -1.885716 -1.400922 -0.008719 5 6 0 -2.142242 -0.633232 -1.319546 6 6 0 -2.048244 0.864098 -1.128876 7 1 0 -2.345930 2.503283 0.178868 8 1 0 -3.176812 1.075012 2.071842 9 1 0 -2.811442 -1.352584 2.036907 10 1 0 -0.800771 -1.450272 0.179927 11 1 0 -1.439907 -0.971070 -2.090137 12 1 0 -1.802391 1.484298 -1.988611 13 1 0 -2.223173 -2.438939 -0.113724 14 1 0 -3.150742 -0.869677 -1.700453 15 6 0 2.889967 1.189674 0.144929 16 6 0 1.662783 0.715621 -0.049597 17 6 0 3.029702 -1.025539 0.168791 18 1 0 3.016636 -1.415492 1.201659 19 1 0 3.429062 -1.770004 -0.525246 20 8 0 3.823177 0.158513 0.116823 21 8 0 1.703397 -0.665837 -0.219808 22 1 0 3.272762 2.189603 0.273411 23 1 0 0.693747 1.183274 -0.132055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904333 0.4692421 0.4464722 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 570.8024947156 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000608 0.000000 Ang= 0.09 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=164757679. 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) = -500.532637404 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 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 -0.000001949 -0.000001792 -0.000020925 2 6 -0.000003809 -0.000005444 0.000010540 3 6 -0.000000860 0.000003596 -0.000003894 4 6 0.000010869 0.000006014 0.000004997 5 6 0.000017440 0.000008251 -0.000004477 6 6 -0.000007809 0.000012641 0.000014813 7 1 -0.000000281 0.000000383 0.000005745 8 1 0.000001088 0.000001596 -0.000004993 9 1 -0.000000179 -0.000007954 0.000002218 10 1 -0.000013379 0.000006533 -0.000000382 11 1 -0.000003307 -0.000006367 -0.000007160 12 1 0.000000725 -0.000002470 0.000000589 13 1 -0.000002010 -0.000006117 -0.000001997 14 1 -0.000000685 -0.000004123 0.000008477 15 6 -0.000030644 0.000017632 -0.000024027 16 6 -0.000024388 -0.000023303 0.000036457 17 6 0.000007169 0.000038015 -0.000004746 18 1 0.000005350 -0.000029728 0.000013467 19 1 0.000011638 0.000005404 0.000010849 20 8 0.000020949 -0.000030749 -0.000008845 21 8 -0.000005330 0.000037845 -0.000021665 22 1 0.000015604 -0.000005950 0.000010168 23 1 0.000003796 -0.000013912 -0.000015210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038015 RMS 0.000014060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037387 RMS 0.000008058 Search for a local minimum. Step number 71 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -4.49D-08 DEPred=-9.04D-08 R= 4.97D-01 Trust test= 4.97D-01 RLast= 3.44D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 0 ITU= 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00027 0.00137 0.00215 0.00219 Eigenvalues --- 0.00384 0.00554 0.00958 0.01200 0.01529 Eigenvalues --- 0.01648 0.01960 0.02097 0.02203 0.02435 Eigenvalues --- 0.02506 0.03140 0.04207 0.04732 0.05034 Eigenvalues --- 0.05601 0.06263 0.07135 0.07820 0.09151 Eigenvalues --- 0.09715 0.10625 0.11683 0.12146 0.13474 Eigenvalues --- 0.15133 0.15684 0.15950 0.15979 0.16047 Eigenvalues --- 0.18347 0.19355 0.21580 0.22233 0.24221 Eigenvalues --- 0.28020 0.29160 0.30180 0.30917 0.31981 Eigenvalues --- 0.32236 0.32423 0.32850 0.33235 0.33666 Eigenvalues --- 0.34217 0.35068 0.35105 0.35127 0.35145 Eigenvalues --- 0.35340 0.36618 0.37546 0.42573 0.43588 Eigenvalues --- 0.53722 0.54663 0.55519 Eigenvalue 1 is 4.61D-05 Eigenvector: D37 D38 D30 D28 D29 1 0.51641 0.46559 -0.39261 -0.39193 -0.38979 A25 D47 D45 D56 D54 1 -0.17871 -0.06030 -0.06015 0.05471 0.05389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.59526904D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11656 0.18099 -0.09080 -0.37199 0.16524 Iteration 1 RMS(Cart)= 0.00277997 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77318 0.00001 0.00001 0.00002 0.00003 2.77321 R2 2.54164 -0.00001 0.00000 -0.00002 -0.00002 2.54162 R3 2.05624 0.00000 0.00000 0.00001 0.00001 2.05624 R4 2.53857 0.00000 0.00000 -0.00001 0.00000 2.53857 R5 2.05535 0.00000 0.00000 -0.00001 -0.00001 2.05535 R6 2.85680 0.00000 0.00001 -0.00001 -0.00001 2.85679 R7 2.05605 0.00001 0.00000 0.00001 0.00001 2.05606 R8 2.91130 0.00000 -0.00001 0.00001 0.00000 2.91129 R9 2.08310 -0.00001 0.00000 0.00001 0.00001 2.08311 R10 2.07214 0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.85792 0.00001 0.00001 0.00003 0.00003 2.85795 R12 2.07114 0.00001 0.00000 0.00001 0.00001 2.07115 R13 2.08562 0.00000 0.00000 -0.00002 -0.00001 2.08560 R14 2.05645 0.00000 0.00000 0.00000 -0.00001 2.05644 R15 5.01614 0.00000 -0.00013 -0.00064 -0.00077 5.01537 R16 2.51309 0.00001 0.00001 0.00005 0.00006 2.51315 R17 2.62867 0.00003 0.00001 -0.00006 -0.00004 2.62862 R18 2.03784 0.00000 0.00000 -0.00001 -0.00001 2.03783 R19 2.63144 -0.00004 0.00001 -0.00001 0.00000 2.63144 R20 2.03927 -0.00001 0.00000 -0.00001 -0.00002 2.03925 R21 2.08646 0.00002 0.00000 0.00005 0.00006 2.08651 R22 2.06612 -0.00001 -0.00001 0.00003 0.00001 2.06614 R23 2.69528 -0.00002 0.00000 0.00000 0.00000 2.69528 R24 2.69873 0.00002 -0.00003 -0.00009 -0.00012 2.69861 A1 2.10791 0.00000 0.00000 0.00001 0.00000 2.10791 A2 2.06889 0.00000 0.00000 -0.00003 -0.00004 2.06885 A3 2.10599 0.00001 0.00001 0.00003 0.00004 2.10603 A4 2.10557 0.00000 0.00000 -0.00003 -0.00003 2.10554 A5 2.06850 -0.00001 0.00000 0.00002 0.00001 2.06851 A6 2.10895 0.00001 0.00000 0.00002 0.00002 2.10897 A7 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A8 2.10537 0.00000 0.00001 0.00004 0.00005 2.10541 A9 2.06996 -0.00001 0.00000 -0.00005 -0.00005 2.06991 A10 1.95583 0.00000 -0.00003 -0.00001 -0.00003 1.95579 A11 1.89566 0.00000 0.00000 -0.00002 -0.00001 1.89564 A12 1.93216 0.00000 0.00000 0.00003 0.00003 1.93219 A13 1.90901 0.00000 0.00005 -0.00013 -0.00009 1.90893 A14 1.91664 0.00000 -0.00001 0.00003 0.00002 1.91666 A15 1.85137 0.00000 -0.00001 0.00010 0.00009 1.85146 A16 1.95599 0.00000 0.00000 -0.00006 -0.00006 1.95593 A17 1.91551 0.00000 0.00004 -0.00001 0.00002 1.91554 A18 1.91671 -0.00001 -0.00004 0.00002 -0.00002 1.91669 A19 1.93264 0.00000 0.00001 -0.00001 0.00000 1.93264 A20 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A21 1.85133 0.00000 -0.00001 0.00007 0.00006 1.85139 A22 2.10332 0.00000 -0.00003 0.00000 -0.00002 2.10330 A23 2.10703 0.00000 0.00001 0.00002 0.00003 2.10706 A24 2.06997 0.00000 0.00001 -0.00002 0.00000 2.06996 A25 2.66708 0.00002 0.00156 -0.00039 0.00117 2.66825 A26 1.93037 0.00000 -0.00001 0.00003 0.00002 1.93039 A27 2.31247 0.00002 0.00001 0.00003 0.00004 2.31251 A28 2.03939 -0.00002 0.00000 -0.00005 -0.00005 2.03934 A29 1.92261 -0.00001 -0.00001 -0.00004 -0.00005 1.92256 A30 2.32587 0.00001 0.00000 -0.00001 0.00000 2.32586 A31 2.03395 -0.00001 0.00001 0.00005 0.00006 2.03401 A32 1.93656 -0.00002 0.00002 -0.00011 -0.00009 1.93647 A33 1.91120 0.00002 0.00000 0.00006 0.00006 1.91126 A34 1.90977 0.00000 -0.00001 0.00005 0.00004 1.90981 A35 1.91658 -0.00001 -0.00002 0.00000 -0.00002 1.91656 A36 1.91559 0.00001 0.00001 -0.00002 -0.00001 1.91557 A37 1.87303 0.00000 0.00000 0.00003 0.00003 1.87307 A38 1.81464 -0.00001 -0.00004 0.00003 -0.00001 1.81463 A39 1.82064 -0.00001 -0.00056 -0.00068 -0.00124 1.81940 A40 2.43524 0.00000 0.00035 -0.00256 -0.00221 2.43303 A41 1.81698 0.00002 -0.00003 0.00006 0.00003 1.81701 D1 0.23254 0.00000 0.00003 0.00006 0.00009 0.23263 D2 -2.92839 0.00000 0.00001 0.00003 0.00004 -2.92835 D3 -2.93892 0.00000 0.00008 0.00007 0.00015 -2.93876 D4 0.18334 0.00000 0.00006 0.00004 0.00010 0.18344 D5 0.03411 0.00000 0.00007 -0.00001 0.00006 0.03417 D6 3.09322 0.00000 0.00007 0.00007 0.00014 3.09336 D7 -3.07698 0.00000 0.00002 -0.00002 0.00000 -3.07698 D8 -0.01787 0.00000 0.00002 0.00005 0.00007 -0.01780 D9 0.03625 0.00000 -0.00007 0.00000 -0.00007 0.03617 D10 3.10657 0.00000 -0.00003 -0.00009 -0.00012 3.10645 D11 -3.08556 0.00000 -0.00005 0.00003 -0.00002 -3.08558 D12 -0.01524 0.00000 -0.00001 -0.00006 -0.00007 -0.01530 D13 -0.51537 0.00000 0.00001 -0.00010 -0.00009 -0.51546 D14 1.59558 0.00000 0.00006 -0.00028 -0.00023 1.59535 D15 -2.66160 0.00000 0.00004 -0.00015 -0.00011 -2.66170 D16 2.69607 0.00000 -0.00003 -0.00001 -0.00004 2.69603 D17 -1.47617 0.00000 0.00001 -0.00020 -0.00018 -1.47635 D18 0.54984 0.00000 0.00000 -0.00007 -0.00006 0.54978 D19 0.72008 0.00000 0.00009 0.00012 0.00021 0.72029 D20 2.87496 0.00001 0.00013 0.00006 0.00019 2.87515 D21 -1.37949 0.00000 0.00012 0.00014 0.00027 -1.37922 D22 -1.38313 -0.00001 0.00007 0.00024 0.00031 -1.38282 D23 0.77175 0.00000 0.00011 0.00017 0.00029 0.77204 D24 2.80049 0.00000 0.00010 0.00026 0.00036 2.80085 D25 2.87505 0.00000 0.00006 0.00018 0.00024 2.87529 D26 -1.25325 0.00000 0.00010 0.00011 0.00021 -1.25303 D27 0.77549 0.00000 0.00009 0.00020 0.00029 0.77578 D28 -1.85304 0.00000 0.00419 -0.00264 0.00155 -1.85149 D29 0.28651 0.00000 0.00419 -0.00274 0.00145 0.28795 D30 2.35265 0.00000 0.00419 -0.00272 0.00147 2.35412 D31 -0.51328 0.00000 -0.00014 -0.00007 -0.00021 -0.51349 D32 2.70907 0.00000 -0.00013 -0.00015 -0.00029 2.70879 D33 -2.65851 0.00000 -0.00019 -0.00001 -0.00020 -2.65871 D34 0.56384 0.00000 -0.00019 -0.00008 -0.00027 0.56357 D35 1.60260 -0.00001 -0.00019 -0.00009 -0.00027 1.60233 D36 -1.45824 -0.00001 -0.00018 -0.00016 -0.00035 -1.45858 D37 0.90880 0.00000 -0.00485 0.00581 0.00096 0.90976 D38 -3.04681 0.00000 -0.00543 0.00096 -0.00447 -3.05128 D39 0.00006 0.00000 0.00000 -0.00014 -0.00015 -0.00009 D40 -3.09720 0.00001 -0.00005 0.00000 -0.00005 -3.09725 D41 3.09205 0.00000 -0.00007 0.00011 0.00004 3.09209 D42 -0.00522 0.00001 -0.00012 0.00025 0.00014 -0.00508 D43 -0.20724 0.00000 -0.00014 0.00028 0.00014 -0.20709 D44 2.97535 0.00000 -0.00009 0.00007 -0.00001 2.97533 D45 2.84043 0.00000 0.00007 -0.00428 -0.00421 2.83622 D46 0.20700 0.00001 0.00015 -0.00005 0.00009 0.20709 D47 -0.33724 -0.00001 0.00011 -0.00440 -0.00429 -0.34153 D48 -2.97067 0.00000 0.00019 -0.00017 0.00001 -2.97066 D49 -1.74036 -0.00001 0.00024 -0.00041 -0.00017 -1.74053 D50 2.41236 0.00001 0.00023 -0.00031 -0.00008 2.41227 D51 0.33103 0.00000 0.00023 -0.00031 -0.00008 0.33095 D52 -0.58786 0.00001 0.00049 0.00538 0.00587 -0.58199 D53 1.74070 0.00001 -0.00024 0.00034 0.00010 1.74080 D54 1.54105 0.00000 0.00051 0.00526 0.00577 1.54682 D55 -2.41358 0.00000 -0.00021 0.00022 0.00000 -2.41358 D56 -2.66017 0.00000 0.00049 0.00527 0.00575 -2.65441 D57 -0.33161 -0.00001 -0.00024 0.00022 -0.00001 -0.33163 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013743 0.001800 NO RMS Displacement 0.002782 0.001200 NO Predicted change in Energy=-5.287898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382986 1.316674 -0.066046 2 6 0 -2.647643 0.699863 1.238990 3 6 0 -2.391018 -0.602509 1.445315 4 6 0 -1.780707 -1.450269 0.352519 5 6 0 -2.169603 -0.951264 -1.052178 6 6 0 -2.136068 0.557651 -1.148566 7 1 0 -2.418641 2.401325 -0.145159 8 1 0 -3.038327 1.324649 2.038973 9 1 0 -2.556599 -1.052190 2.422127 10 1 0 -0.683804 -1.425041 0.458846 11 1 0 -1.509384 -1.402679 -1.801553 12 1 0 -1.984125 1.014035 -2.124709 13 1 0 -2.072966 -2.500806 0.467934 14 1 0 -3.190247 -1.290022 -1.300330 15 6 0 2.858699 1.290848 -0.344501 16 6 0 1.646032 0.745015 -0.356161 17 6 0 3.109008 -0.875411 0.069992 18 1 0 3.185423 -1.068553 1.154414 19 1 0 3.496631 -1.720151 -0.505840 20 8 0 3.837655 0.306638 -0.255756 21 8 0 1.743280 -0.641749 -0.275691 22 1 0 3.199491 2.310474 -0.428813 23 1 0 0.651720 1.154113 -0.448325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467522 0.000000 3 C 2.442855 1.343353 0.000000 4 C 2.862501 2.482031 1.511748 0.000000 5 C 2.482243 2.864296 2.531428 1.540590 0.000000 6 C 1.344966 2.445885 2.852926 2.532050 1.512362 7 H 1.088116 2.205285 3.399027 3.935660 3.482033 8 H 2.204687 1.087642 2.117871 3.482227 3.935693 9 H 3.439864 2.116079 1.088022 2.245830 3.497248 10 H 3.267986 2.996749 2.136413 1.102333 2.171463 11 H 3.342161 3.867973 3.458280 2.171613 1.096005 12 H 2.118673 3.442881 3.940032 3.500118 2.246580 13 H 3.867092 3.342015 2.158695 1.096524 2.172823 14 H 2.994994 3.271423 2.941090 2.178162 1.103654 15 C 5.249140 5.759906 5.860698 5.433567 5.550828 16 C 4.079700 4.580632 4.621570 4.130864 4.233305 17 C 5.914875 6.081700 5.675938 4.931490 5.397105 18 H 6.179483 6.095827 5.603438 5.044918 5.793022 19 H 6.632166 6.830301 6.302424 5.353496 5.744204 20 O 6.304961 6.666932 6.520472 5.917999 6.189002 21 O 4.572247 4.834707 4.478373 3.669719 4.001173 22 H 5.681838 6.290041 6.576596 6.289359 6.313056 23 H 3.063006 3.733520 3.991222 3.652514 3.571710 6 7 8 9 10 6 C 0.000000 7 H 2.117972 0.000000 8 H 3.400406 2.512703 0.000000 9 H 3.939325 4.305433 2.455246 0.000000 10 H 2.936649 4.244473 3.949858 2.738768 0.000000 11 H 2.159171 4.247450 4.952335 4.365658 2.406550 12 H 1.088223 2.456013 4.306283 5.027000 3.783474 13 H 3.459944 4.952400 4.246669 2.480174 1.757021 14 H 2.132656 3.944089 4.243882 3.783485 3.065157 15 C 5.111927 5.396593 6.360583 6.516864 4.535499 16 C 3.868758 4.394252 5.293002 5.348919 3.286566 17 C 5.572196 6.429478 6.819595 6.137010 3.852106 18 H 6.022169 6.718220 6.726435 5.880322 3.947382 19 H 6.109728 7.218525 7.645428 6.757274 4.300436 20 O 6.045285 6.598574 7.319922 7.064273 4.894176 21 O 4.153289 5.157414 5.664641 5.092705 2.654021 22 H 5.662033 5.626022 6.780280 7.250375 5.460951 23 H 2.935620 3.327847 4.453334 4.837414 3.042797 11 12 13 14 15 11 H 0.000000 12 H 2.484011 0.000000 13 H 2.583423 4.368500 0.000000 14 H 1.757617 2.728187 2.416831 0.000000 15 C 5.334626 5.167080 6.273596 6.645619 0.000000 16 C 4.081469 4.046996 5.004541 5.331269 1.329899 17 C 5.011011 5.858901 5.445467 6.459899 2.219716 18 H 5.557931 6.466379 5.493019 6.835495 2.814297 19 H 5.180719 6.335235 5.707720 6.747634 3.082062 20 O 5.822548 6.155203 6.583381 7.282298 1.391006 21 O 3.672478 4.478174 4.309618 5.080338 2.232448 22 H 6.151863 5.605952 7.193843 7.385923 1.078371 23 H 3.610925 3.126911 4.649933 4.632539 2.213647 16 17 18 19 20 16 C 0.000000 17 C 2.224339 0.000000 18 H 2.817905 1.104135 0.000000 19 H 3.086125 1.093353 1.810490 0.000000 20 O 2.237290 1.426282 2.074882 2.070439 0.000000 21 O 1.392496 1.428043 2.075365 2.071270 2.299182 22 H 2.206621 3.225966 3.731572 4.042297 2.110109 23 H 1.079125 3.228913 3.732113 4.044530 3.302344 21 22 23 21 O 0.000000 22 H 3.295393 0.000000 23 H 2.108654 2.797979 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 -2.354388 1.422188 0.052838 2 6 0 -2.742012 0.592713 1.199720 3 6 0 -2.548514 -0.736482 1.179781 4 6 0 -1.884887 -1.400956 -0.004894 5 6 0 -2.144764 -0.637037 -1.317263 6 6 0 -2.050480 0.860846 -1.130997 7 1 0 -2.345385 2.503625 0.172888 8 1 0 -3.171785 1.080496 2.071688 9 1 0 -2.805830 -1.347151 2.042719 10 1 0 -0.799467 -1.449301 0.181289 11 1 0 -1.444286 -0.976943 -2.088638 12 1 0 -1.806567 1.478646 -1.993006 13 1 0 -2.222228 -2.439373 -0.106169 14 1 0 -3.154188 -0.874668 -1.694949 15 6 0 2.888814 1.190013 0.144472 16 6 0 1.662248 0.715538 -0.053117 17 6 0 3.029194 -1.025126 0.168770 18 1 0 3.013624 -1.415213 1.201584 19 1 0 3.430600 -1.769441 -0.524258 20 8 0 3.822422 0.159179 0.118870 21 8 0 1.703827 -0.665902 -0.223233 22 1 0 3.270982 2.190047 0.273954 23 1 0 0.693282 1.182873 -0.138054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0894144 0.4693954 0.4466704 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 570.8236702167 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001037 -0.000204 -0.000044 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637379 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0094 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 -0.000007385 0.000004860 -0.000001298 2 6 -0.000001232 -0.000006220 -0.000000529 3 6 -0.000000007 -0.000005270 0.000004072 4 6 0.000017251 0.000020054 -0.000009047 5 6 0.000021155 0.000016976 0.000002040 6 6 -0.000003505 0.000000227 0.000005143 7 1 0.000000570 -0.000001129 0.000002027 8 1 0.000001323 0.000003253 -0.000003047 9 1 -0.000004227 -0.000001984 0.000000501 10 1 -0.000016528 -0.000004886 0.000005391 11 1 -0.000008000 -0.000006821 -0.000005234 12 1 -0.000002743 0.000000740 -0.000000663 13 1 0.000000305 -0.000009551 -0.000000337 14 1 -0.000002682 -0.000007219 0.000003276 15 6 -0.000066175 0.000015276 -0.000014048 16 6 0.000023553 -0.000000104 0.000019213 17 6 0.000037708 0.000003811 0.000010973 18 1 0.000005818 -0.000015761 0.000000059 19 1 0.000011061 0.000007726 0.000010360 20 8 0.000020960 -0.000037684 -0.000008035 21 8 -0.000036725 0.000037534 -0.000019766 22 1 0.000011571 0.000000144 0.000008199 23 1 -0.000002067 -0.000013973 -0.000009251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066175 RMS 0.000015146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000046825 RMS 0.000008606 Search for a local minimum. Step number 72 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 2.46D-08 DEPred=-5.29D-08 R=-4.65D-01 Trust test=-4.65D-01 RLast= 1.32D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 0 ITU= 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00024 0.00167 0.00211 0.00216 Eigenvalues --- 0.00355 0.00561 0.00958 0.01180 0.01459 Eigenvalues --- 0.01682 0.01973 0.02165 0.02207 0.02419 Eigenvalues --- 0.02638 0.03092 0.04191 0.04687 0.05160 Eigenvalues --- 0.05661 0.06194 0.06978 0.07775 0.09126 Eigenvalues --- 0.09712 0.10392 0.11549 0.12158 0.12837 Eigenvalues --- 0.15324 0.15718 0.15959 0.15985 0.16027 Eigenvalues --- 0.18352 0.19394 0.21575 0.22593 0.24146 Eigenvalues --- 0.27990 0.29497 0.30249 0.30986 0.32038 Eigenvalues --- 0.32292 0.32660 0.32875 0.33338 0.33707 Eigenvalues --- 0.34249 0.35072 0.35108 0.35125 0.35145 Eigenvalues --- 0.35455 0.36512 0.37577 0.42201 0.46274 Eigenvalues --- 0.53689 0.54921 0.56489 Eigenvalue 1 is 4.30D-05 Eigenvector: D37 D38 D30 D29 D28 1 0.52614 0.45728 -0.38893 -0.38681 -0.38647 A25 D47 D45 D52 D56 1 -0.16568 -0.08321 -0.08208 0.07278 0.07258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.63211323D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33625 0.02558 -0.53026 -0.08526 0.25369 Iteration 1 RMS(Cart)= 0.00179276 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77321 0.00000 0.00000 0.00004 0.00004 2.77325 R2 2.54162 0.00000 0.00000 -0.00002 -0.00002 2.54160 R3 2.05624 0.00000 0.00000 -0.00001 -0.00001 2.05623 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.05535 0.00000 0.00000 0.00001 0.00001 2.05535 R6 2.85679 0.00000 -0.00001 0.00003 0.00002 2.85681 R7 2.05606 0.00000 0.00000 -0.00001 0.00000 2.05606 R8 2.91129 0.00000 0.00001 -0.00004 -0.00003 2.91126 R9 2.08311 -0.00001 -0.00001 0.00001 0.00000 2.08311 R10 2.07213 0.00001 -0.00001 0.00002 0.00001 2.07214 R11 2.85795 0.00000 0.00002 -0.00004 -0.00002 2.85793 R12 2.07115 0.00000 0.00000 -0.00002 -0.00001 2.07114 R13 2.08560 0.00000 -0.00001 0.00004 0.00003 2.08564 R14 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R15 5.01537 0.00000 0.00006 0.00082 0.00088 5.01625 R16 2.51315 -0.00002 0.00001 -0.00004 -0.00004 2.51311 R17 2.62862 0.00004 -0.00006 0.00014 0.00007 2.62869 R18 2.03783 0.00000 0.00000 0.00001 0.00001 2.03784 R19 2.63144 -0.00003 0.00004 0.00000 0.00004 2.63148 R20 2.03925 0.00000 0.00000 -0.00003 -0.00003 2.03922 R21 2.08651 0.00000 0.00001 -0.00002 -0.00001 2.08650 R22 2.06614 -0.00001 -0.00001 -0.00001 -0.00002 2.06612 R23 2.69528 -0.00002 0.00008 -0.00007 0.00000 2.69528 R24 2.69861 0.00005 -0.00004 0.00002 -0.00002 2.69859 A1 2.10791 0.00000 0.00001 -0.00001 -0.00001 2.10791 A2 2.06885 0.00000 0.00000 -0.00002 -0.00002 2.06883 A3 2.10603 0.00000 -0.00001 0.00004 0.00003 2.10606 A4 2.10554 0.00000 -0.00002 0.00004 0.00002 2.10556 A5 2.06851 -0.00001 0.00002 -0.00007 -0.00004 2.06847 A6 2.10897 0.00000 0.00000 0.00003 0.00003 2.10899 A7 2.10571 0.00000 0.00000 -0.00001 -0.00002 2.10570 A8 2.10541 0.00000 0.00000 0.00004 0.00005 2.10546 A9 2.06991 0.00000 0.00000 -0.00001 -0.00002 2.06990 A10 1.95579 -0.00001 -0.00001 0.00001 0.00000 1.95579 A11 1.89564 0.00000 -0.00002 0.00011 0.00010 1.89574 A12 1.93219 0.00000 0.00001 -0.00001 0.00000 1.93219 A13 1.90893 0.00001 -0.00005 0.00008 0.00003 1.90895 A14 1.91666 0.00000 0.00002 -0.00005 -0.00003 1.91663 A15 1.85146 -0.00001 0.00005 -0.00014 -0.00010 1.85136 A16 1.95593 0.00001 -0.00004 0.00008 0.00004 1.95597 A17 1.91554 0.00000 0.00000 0.00002 0.00002 1.91555 A18 1.91669 -0.00001 0.00002 -0.00008 -0.00006 1.91663 A19 1.93264 0.00000 0.00001 0.00000 0.00001 1.93265 A20 1.88853 0.00000 0.00001 -0.00001 0.00000 1.88853 A21 1.85139 0.00000 0.00001 -0.00003 -0.00001 1.85138 A22 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10328 A23 2.10706 0.00000 -0.00001 0.00004 0.00004 2.10710 A24 2.06996 0.00000 0.00001 -0.00002 -0.00001 2.06995 A25 2.66825 0.00001 0.00084 -0.00088 -0.00004 2.66820 A26 1.93039 0.00000 0.00002 -0.00005 -0.00003 1.93036 A27 2.31251 0.00001 -0.00005 0.00012 0.00008 2.31259 A28 2.03934 -0.00001 0.00003 -0.00007 -0.00004 2.03929 A29 1.92256 0.00000 -0.00002 0.00002 0.00000 1.92256 A30 2.32586 0.00001 -0.00002 0.00007 0.00005 2.32591 A31 2.03401 -0.00002 0.00004 -0.00009 -0.00005 2.03396 A32 1.93647 -0.00001 0.00000 0.00003 0.00003 1.93650 A33 1.91126 0.00001 -0.00002 -0.00001 -0.00003 1.91123 A34 1.90981 0.00001 0.00004 -0.00006 -0.00003 1.90978 A35 1.91656 -0.00001 -0.00001 -0.00004 -0.00005 1.91651 A36 1.91557 0.00002 0.00001 0.00010 0.00011 1.91569 A37 1.87307 -0.00002 -0.00002 -0.00002 -0.00004 1.87303 A38 1.81463 0.00000 -0.00001 0.00003 0.00002 1.81465 A39 1.81940 -0.00001 -0.00110 -0.00116 -0.00226 1.81713 A40 2.43303 0.00000 -0.00040 -0.00008 -0.00048 2.43255 A41 1.81701 0.00001 0.00000 0.00002 0.00002 1.81702 D1 0.23263 0.00000 0.00002 -0.00001 0.00001 0.23264 D2 -2.92835 0.00000 -0.00002 0.00007 0.00005 -2.92830 D3 -2.93876 0.00000 0.00000 0.00017 0.00017 -2.93859 D4 0.18344 0.00000 -0.00004 0.00025 0.00021 0.18365 D5 0.03417 0.00000 -0.00001 0.00004 0.00004 0.03421 D6 3.09336 0.00000 -0.00002 0.00015 0.00013 3.09349 D7 -3.07698 0.00000 0.00001 -0.00014 -0.00013 -3.07711 D8 -0.01780 0.00000 0.00000 -0.00004 -0.00003 -0.01783 D9 0.03617 0.00000 0.00003 -0.00010 -0.00007 0.03611 D10 3.10645 0.00001 -0.00004 0.00016 0.00012 3.10657 D11 -3.08558 0.00000 0.00008 -0.00019 -0.00011 -3.08568 D12 -0.01530 0.00000 0.00000 0.00008 0.00008 -0.01523 D13 -0.51546 0.00000 -0.00010 0.00018 0.00008 -0.51538 D14 1.59535 0.00001 -0.00018 0.00036 0.00018 1.59553 D15 -2.66170 0.00000 -0.00013 0.00025 0.00012 -2.66159 D16 2.69603 0.00000 -0.00002 -0.00008 -0.00011 2.69592 D17 -1.47635 0.00001 -0.00011 0.00010 -0.00001 -1.47636 D18 0.54978 0.00000 -0.00005 -0.00001 -0.00007 0.54971 D19 0.72029 0.00000 0.00010 -0.00011 -0.00001 0.72028 D20 2.87515 0.00001 0.00008 -0.00004 0.00004 2.87519 D21 -1.37922 0.00000 0.00011 -0.00011 0.00000 -1.37922 D22 -1.38282 -0.00001 0.00016 -0.00031 -0.00015 -1.38297 D23 0.77204 0.00000 0.00014 -0.00024 -0.00010 0.77194 D24 2.80085 -0.00001 0.00017 -0.00031 -0.00014 2.80071 D25 2.87529 0.00000 0.00012 -0.00015 -0.00003 2.87525 D26 -1.25303 0.00000 0.00010 -0.00008 0.00002 -1.25301 D27 0.77578 0.00000 0.00013 -0.00015 -0.00002 0.77576 D28 -1.85149 0.00000 0.00094 -0.00283 -0.00189 -1.85338 D29 0.28795 0.00000 0.00089 -0.00270 -0.00182 0.28614 D30 2.35412 0.00000 0.00091 -0.00280 -0.00189 2.35223 D31 -0.51349 0.00000 -0.00005 0.00002 -0.00004 -0.51352 D32 2.70879 0.00000 -0.00004 -0.00009 -0.00013 2.70866 D33 -2.65871 -0.00001 -0.00003 -0.00007 -0.00009 -2.65880 D34 0.56357 0.00000 -0.00001 -0.00017 -0.00018 0.56338 D35 1.60233 0.00000 -0.00005 -0.00003 -0.00008 1.60224 D36 -1.45858 0.00000 -0.00004 -0.00014 -0.00017 -1.45876 D37 0.90976 0.00000 -0.00013 0.00425 0.00412 0.91388 D38 -3.05128 0.00000 -0.00272 0.00205 -0.00067 -3.05196 D39 -0.00009 0.00000 -0.00005 -0.00002 -0.00007 -0.00015 D40 -3.09725 0.00001 0.00006 0.00001 0.00007 -3.09719 D41 3.09209 0.00000 0.00008 -0.00004 0.00004 3.09213 D42 -0.00508 0.00001 0.00018 -0.00001 0.00017 -0.00490 D43 -0.20709 0.00000 0.00001 -0.00001 0.00000 -0.20710 D44 2.97533 -0.00001 -0.00010 0.00000 -0.00010 2.97524 D45 2.83622 0.00000 -0.00154 -0.00118 -0.00272 2.83349 D46 0.20709 0.00000 0.00008 0.00002 0.00011 0.20720 D47 -0.34153 0.00000 -0.00163 -0.00120 -0.00283 -0.34436 D48 -2.97066 0.00000 0.00000 0.00001 0.00000 -2.97066 D49 -1.74053 -0.00001 0.00002 0.00012 0.00014 -1.74040 D50 2.41227 0.00001 0.00004 0.00011 0.00015 2.41242 D51 0.33095 0.00000 0.00005 0.00002 0.00007 0.33102 D52 -0.58199 0.00000 0.00281 0.00242 0.00523 -0.57676 D53 1.74080 0.00000 -0.00008 -0.00009 -0.00017 1.74062 D54 1.54682 0.00001 0.00283 0.00249 0.00532 1.55214 D55 -2.41358 0.00000 -0.00006 -0.00003 -0.00008 -2.41366 D56 -2.65441 0.00000 0.00281 0.00249 0.00530 -2.64911 D57 -0.33163 0.00000 -0.00007 -0.00003 -0.00010 -0.33173 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009888 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-4.937054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383193 1.316939 -0.066976 2 6 0 -2.647339 0.700822 1.238514 3 6 0 -2.390366 -0.601368 1.445553 4 6 0 -1.780247 -1.449657 0.353042 5 6 0 -2.169651 -0.951515 -1.051803 6 6 0 -2.136423 0.557336 -1.149109 7 1 0 -2.418967 2.401540 -0.146655 8 1 0 -3.037973 1.326019 2.038205 9 1 0 -2.555659 -1.050566 2.422634 10 1 0 -0.683308 -1.424337 0.458996 11 1 0 -1.509629 -1.403267 -1.801138 12 1 0 -1.984742 1.013147 -2.125561 13 1 0 -2.072335 -2.500175 0.469122 14 1 0 -3.190339 -1.290611 -1.299396 15 6 0 2.857473 1.290954 -0.341847 16 6 0 1.645417 0.743869 -0.355914 17 6 0 3.109637 -0.875952 0.068383 18 1 0 3.185034 -1.071176 1.152497 19 1 0 3.498878 -1.719068 -0.508716 20 8 0 3.837377 0.307542 -0.254136 21 8 0 1.744063 -0.642983 -0.278326 22 1 0 3.197346 2.311104 -0.423581 23 1 0 0.650766 1.152044 -0.448307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467541 0.000000 3 C 2.442887 1.343354 0.000000 4 C 2.862518 2.482029 1.511759 0.000000 5 C 2.482211 2.864255 2.531423 1.540575 0.000000 6 C 1.344955 2.445888 2.852955 2.532063 1.512351 7 H 1.088112 2.205286 3.399029 3.935655 3.482015 8 H 2.204678 1.087645 2.117889 3.482244 3.935644 9 H 3.439910 2.116106 1.088020 2.245828 3.497217 10 H 3.268156 2.996892 2.136496 1.102335 2.171472 11 H 3.342148 3.867953 3.458285 2.171607 1.095998 12 H 2.118685 3.442904 3.940057 3.500100 2.246563 13 H 3.867091 3.342002 2.158709 1.096530 2.172793 14 H 2.994939 3.271337 2.941047 2.178120 1.103672 15 C 5.247934 5.757495 5.857943 5.431599 5.550197 16 C 4.079411 4.579499 4.619793 4.129086 4.232415 17 C 5.915934 6.082614 5.676445 4.931646 5.397352 18 H 6.180240 6.096225 5.602829 5.043451 5.791883 19 H 6.634097 6.832618 6.304888 5.355780 5.745982 20 O 6.304713 6.665900 6.519190 5.917273 6.189175 21 O 4.573861 4.836427 4.479619 3.670165 4.001327 22 H 5.679608 6.286168 6.572570 6.286725 6.312211 23 H 3.062272 3.731817 3.988689 3.649772 3.569863 6 7 8 9 10 6 C 0.000000 7 H 2.117978 0.000000 8 H 3.400388 2.512673 0.000000 9 H 3.939347 4.305457 2.455314 0.000000 10 H 2.936762 4.244603 3.950038 2.738845 0.000000 11 H 2.159162 4.247442 4.952311 4.365641 2.406544 12 H 1.088223 2.456065 4.306290 5.027021 3.783516 13 H 3.459936 4.952388 4.246673 2.480156 1.756964 14 H 2.132659 3.944085 4.243766 3.783377 3.065131 15 C 5.111640 5.395583 6.357842 6.513607 4.533353 16 C 3.868626 4.394415 5.291961 5.346903 3.284533 17 C 5.572948 6.430681 6.820702 6.137473 3.852238 18 H 6.022238 6.719552 6.727321 5.879561 3.945851 19 H 6.111362 7.220207 7.647861 6.759966 4.302792 20 O 6.045632 6.598350 7.318645 7.062611 4.893318 21 O 4.154179 5.159194 5.666670 5.094008 2.654485 22 H 5.661377 5.623863 6.775691 7.245608 5.458199 23 H 2.934829 3.327986 4.451943 4.834765 3.039850 11 12 13 14 15 11 H 0.000000 12 H 2.483957 0.000000 13 H 2.583394 4.368465 0.000000 14 H 1.757618 2.728244 2.416740 0.000000 15 C 5.334786 5.167771 6.271629 6.645104 0.000000 16 C 4.080831 4.047495 5.002617 5.330460 1.329880 17 C 5.011066 5.859589 5.445321 6.460066 2.219765 18 H 5.556447 6.466580 5.490807 6.834128 2.814253 19 H 5.182203 6.336346 5.710053 6.749398 3.082123 20 O 5.823278 6.156069 6.582634 7.282545 1.391045 21 O 3.671989 4.478731 4.309609 5.080386 2.232449 22 H 6.152222 5.606734 7.191305 7.385250 1.078379 23 H 3.609304 3.127039 4.647112 4.630875 2.213636 16 17 18 19 20 16 C 0.000000 17 C 2.224362 0.000000 18 H 2.817821 1.104128 0.000000 19 H 3.086216 1.093342 1.810494 0.000000 20 O 2.237282 1.426283 2.074856 2.070397 0.000000 21 O 1.392519 1.428031 2.075331 2.071332 2.299141 22 H 2.206647 3.225996 3.731487 4.042334 2.110122 23 H 1.079108 3.228898 3.731996 4.044587 3.302330 21 22 23 21 O 0.000000 22 H 3.295416 0.000000 23 H 2.108629 2.798054 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 -2.354879 1.422111 0.049692 2 6 0 -2.741693 0.595169 1.198699 3 6 0 -2.547574 -0.733979 1.181875 4 6 0 -1.884130 -1.400970 -0.001502 5 6 0 -2.144843 -0.640259 -1.315549 6 6 0 -2.051143 0.858096 -1.132905 7 1 0 -2.346204 2.503821 0.167233 8 1 0 -3.171416 1.084859 2.069626 9 1 0 -2.804378 -1.342754 2.046302 10 1 0 -0.798612 -1.448560 0.184318 11 1 0 -1.444565 -0.981702 -2.086418 12 1 0 -1.807718 1.473919 -1.996465 13 1 0 -2.221107 -2.439756 -0.100220 14 1 0 -3.154343 -0.879241 -1.692231 15 6 0 2.887087 1.190632 0.144657 16 6 0 1.661372 0.714676 -0.054513 17 6 0 3.030170 -1.024387 0.168734 18 1 0 3.013729 -1.414572 1.201490 19 1 0 3.433461 -1.768098 -0.523832 20 8 0 3.821999 0.160904 0.120008 21 8 0 1.704887 -0.666693 -0.224907 22 1 0 3.267925 2.191085 0.274874 23 1 0 0.691931 1.180773 -0.140611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0891683 0.4694356 0.4467289 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 570.8312809955 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000880 -0.000027 -0.000109 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637370 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0094 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 0.000001086 0.000003935 0.000017790 2 6 -0.000005179 -0.000000105 -0.000005132 3 6 -0.000001461 -0.000009515 -0.000007621 4 6 0.000020090 0.000010717 -0.000003261 5 6 0.000001049 0.000006818 -0.000005228 6 6 0.000001667 -0.000002365 -0.000001517 7 1 -0.000003450 0.000000919 -0.000000661 8 1 0.000002944 -0.000000331 -0.000001608 9 1 -0.000000793 0.000002429 0.000003262 10 1 -0.000016835 -0.000000503 0.000008308 11 1 -0.000004227 -0.000008175 -0.000007022 12 1 -0.000005477 0.000002750 0.000000888 13 1 -0.000002494 -0.000005634 0.000000990 14 1 0.000006597 -0.000002537 0.000002745 15 6 -0.000025667 0.000002792 -0.000004108 16 6 0.000019451 -0.000026365 0.000008909 17 6 0.000040244 0.000036812 0.000017324 18 1 0.000008128 -0.000022418 0.000004342 19 1 0.000002111 0.000000242 0.000005365 20 8 0.000016345 -0.000019111 -0.000011855 21 8 -0.000047701 0.000034980 -0.000021236 22 1 0.000005598 -0.000004588 0.000006830 23 1 -0.000012026 -0.000000746 -0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047701 RMS 0.000013497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000049704 RMS 0.000007577 Search for a local minimum. Step number 73 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 8.92D-09 DEPred=-4.94D-08 R=-1.81D-01 Trust test=-1.81D-01 RLast= 1.16D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 ITU= 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00020 0.00146 0.00187 0.00212 Eigenvalues --- 0.00323 0.00625 0.00955 0.01261 0.01396 Eigenvalues --- 0.01660 0.01974 0.02144 0.02214 0.02420 Eigenvalues --- 0.02592 0.03075 0.04157 0.04653 0.05451 Eigenvalues --- 0.05745 0.06310 0.07036 0.07798 0.09129 Eigenvalues --- 0.09739 0.10222 0.11489 0.12265 0.12562 Eigenvalues --- 0.14827 0.15723 0.15946 0.15988 0.16088 Eigenvalues --- 0.18354 0.19574 0.21613 0.22677 0.24033 Eigenvalues --- 0.28034 0.28927 0.30123 0.31038 0.32079 Eigenvalues --- 0.32307 0.32807 0.32882 0.33334 0.33768 Eigenvalues --- 0.34433 0.35064 0.35110 0.35120 0.35142 Eigenvalues --- 0.35241 0.36558 0.37597 0.42982 0.43832 Eigenvalues --- 0.53911 0.54775 0.55968 Eigenvalue 1 is 3.50D-05 Eigenvector: D37 D38 D30 D28 D29 1 0.52484 0.46113 -0.38677 -0.38548 -0.38365 A25 D47 D45 D56 D54 1 -0.17622 -0.07997 -0.07961 0.06943 0.06820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.34047214D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21354 -0.03888 -0.11040 -0.26725 0.20299 Iteration 1 RMS(Cart)= 0.00086956 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77325 -0.00001 0.00001 -0.00005 -0.00004 2.77321 R2 2.54160 0.00001 -0.00001 0.00003 0.00003 2.54162 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.53857 0.00000 0.00000 0.00001 0.00001 2.53858 R5 2.05535 0.00000 0.00000 -0.00001 -0.00001 2.05534 R6 2.85681 0.00000 0.00000 -0.00002 -0.00002 2.85679 R7 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R8 2.91126 0.00001 -0.00001 0.00002 0.00002 2.91128 R9 2.08311 -0.00001 0.00000 -0.00004 -0.00004 2.08307 R10 2.07214 0.00001 0.00000 0.00001 0.00002 2.07216 R11 2.85793 0.00001 -0.00001 0.00003 0.00002 2.85795 R12 2.07114 0.00001 0.00000 0.00002 0.00002 2.07115 R13 2.08564 -0.00001 0.00001 -0.00003 -0.00002 2.08562 R14 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R15 5.01625 0.00001 0.00021 0.00049 0.00069 5.01694 R16 2.51311 0.00000 0.00000 -0.00001 0.00000 2.51311 R17 2.62869 0.00001 0.00002 -0.00003 -0.00001 2.62869 R18 2.03784 0.00000 0.00000 0.00000 -0.00001 2.03784 R19 2.63148 -0.00003 -0.00002 -0.00002 -0.00004 2.63144 R20 2.03922 0.00001 -0.00001 0.00005 0.00004 2.03926 R21 2.08650 0.00001 0.00000 0.00001 0.00002 2.08652 R22 2.06612 0.00000 0.00000 -0.00001 -0.00002 2.06610 R23 2.69528 -0.00001 0.00000 0.00005 0.00005 2.69533 R24 2.69859 0.00005 -0.00001 0.00010 0.00009 2.69868 A1 2.10791 0.00000 0.00000 0.00001 0.00000 2.10791 A2 2.06883 0.00000 -0.00001 0.00002 0.00001 2.06884 A3 2.10606 0.00000 0.00002 -0.00003 -0.00001 2.10605 A4 2.10556 0.00000 0.00001 0.00000 0.00001 2.10556 A5 2.06847 0.00000 -0.00002 0.00001 -0.00001 2.06846 A6 2.10899 0.00000 0.00001 -0.00001 0.00000 2.10899 A7 2.10570 0.00000 -0.00001 0.00000 -0.00001 2.10568 A8 2.10546 -0.00001 0.00002 -0.00006 -0.00004 2.10542 A9 2.06990 0.00000 0.00000 0.00005 0.00005 2.06995 A10 1.95579 0.00000 0.00000 -0.00001 -0.00001 1.95578 A11 1.89574 0.00000 0.00003 -0.00004 -0.00002 1.89572 A12 1.93219 0.00000 0.00001 0.00000 0.00000 1.93219 A13 1.90895 0.00001 0.00000 0.00002 0.00002 1.90897 A14 1.91663 0.00000 -0.00001 0.00001 0.00000 1.91663 A15 1.85136 -0.00001 -0.00002 0.00003 0.00001 1.85137 A16 1.95597 0.00000 0.00001 -0.00003 -0.00002 1.95594 A17 1.91555 0.00000 0.00001 0.00002 0.00003 1.91558 A18 1.91663 0.00000 -0.00002 -0.00004 -0.00007 1.91657 A19 1.93265 0.00001 0.00001 0.00009 0.00010 1.93275 A20 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A21 1.85138 0.00000 0.00000 -0.00005 -0.00005 1.85133 A22 2.10328 0.00000 -0.00001 0.00000 -0.00001 2.10327 A23 2.10710 0.00000 0.00001 -0.00005 -0.00004 2.10706 A24 2.06995 0.00000 0.00000 0.00004 0.00004 2.06999 A25 2.66820 0.00002 -0.00007 0.00016 0.00009 2.66829 A26 1.93036 0.00001 0.00000 0.00005 0.00005 1.93041 A27 2.31259 0.00000 0.00004 -0.00005 -0.00001 2.31258 A28 2.03929 -0.00001 -0.00004 0.00000 -0.00004 2.03926 A29 1.92256 0.00000 0.00000 0.00001 0.00001 1.92257 A30 2.32591 0.00000 0.00002 -0.00001 0.00002 2.32593 A31 2.03396 -0.00001 -0.00003 0.00000 -0.00003 2.03393 A32 1.93650 -0.00001 -0.00003 -0.00007 -0.00010 1.93639 A33 1.91123 0.00001 0.00003 0.00008 0.00011 1.91134 A34 1.90978 0.00001 0.00000 0.00012 0.00012 1.90990 A35 1.91651 0.00000 -0.00003 -0.00007 -0.00010 1.91640 A36 1.91569 0.00000 0.00000 -0.00004 -0.00004 1.91565 A37 1.87303 0.00000 0.00002 -0.00001 0.00002 1.87304 A38 1.81465 -0.00001 0.00000 -0.00006 -0.00007 1.81459 A39 1.81713 0.00000 -0.00064 -0.00055 -0.00120 1.81593 A40 2.43255 0.00000 -0.00062 0.00045 -0.00018 2.43238 A41 1.81702 0.00000 0.00001 -0.00005 -0.00004 1.81698 D1 0.23264 0.00000 0.00003 -0.00002 0.00001 0.23265 D2 -2.92830 0.00000 0.00003 -0.00001 0.00001 -2.92829 D3 -2.93859 0.00000 0.00005 -0.00019 -0.00014 -2.93873 D4 0.18365 0.00000 0.00004 -0.00018 -0.00014 0.18351 D5 0.03421 0.00000 0.00001 -0.00006 -0.00004 0.03417 D6 3.09349 -0.00001 0.00002 -0.00021 -0.00019 3.09330 D7 -3.07711 0.00000 0.00000 0.00011 0.00011 -3.07700 D8 -0.01783 0.00000 0.00001 -0.00004 -0.00003 -0.01786 D9 0.03611 0.00000 -0.00005 0.00013 0.00007 0.03618 D10 3.10657 0.00000 -0.00001 -0.00001 -0.00002 3.10654 D11 -3.08568 0.00000 -0.00005 0.00012 0.00007 -3.08561 D12 -0.01523 0.00000 0.00000 -0.00002 -0.00002 -0.01525 D13 -0.51538 0.00000 0.00003 -0.00015 -0.00012 -0.51550 D14 1.59553 0.00001 0.00004 -0.00016 -0.00011 1.59542 D15 -2.66159 0.00000 0.00004 -0.00015 -0.00011 -2.66170 D16 2.69592 0.00000 -0.00002 0.00000 -0.00002 2.69590 D17 -1.47636 0.00001 0.00000 -0.00001 -0.00002 -1.47637 D18 0.54971 0.00000 -0.00001 -0.00001 -0.00001 0.54970 D19 0.72028 0.00000 0.00002 0.00006 0.00008 0.72035 D20 2.87519 0.00001 0.00004 0.00017 0.00021 2.87541 D21 -1.37922 0.00000 0.00003 0.00011 0.00014 -1.37909 D22 -1.38297 -0.00001 -0.00001 0.00010 0.00009 -1.38288 D23 0.77194 0.00000 0.00001 0.00022 0.00023 0.77217 D24 2.80071 0.00000 0.00000 0.00015 0.00015 2.80086 D25 2.87525 -0.00001 0.00002 0.00005 0.00007 2.87533 D26 -1.25301 0.00000 0.00004 0.00017 0.00021 -1.25281 D27 0.77576 0.00000 0.00003 0.00010 0.00013 0.77589 D28 -1.85338 -0.00001 -0.00027 -0.00307 -0.00335 -1.85672 D29 0.28614 0.00000 -0.00026 -0.00310 -0.00336 0.28278 D30 2.35223 0.00000 -0.00029 -0.00306 -0.00335 2.34889 D31 -0.51352 0.00000 -0.00004 0.00004 0.00000 -0.51352 D32 2.70866 0.00000 -0.00004 0.00019 0.00015 2.70880 D33 -2.65880 0.00000 -0.00005 -0.00004 -0.00010 -2.65890 D34 0.56338 0.00000 -0.00006 0.00011 0.00005 0.56343 D35 1.60224 0.00000 -0.00006 -0.00004 -0.00010 1.60215 D36 -1.45876 0.00000 -0.00007 0.00011 0.00005 -1.45871 D37 0.91388 0.00000 0.00136 0.00253 0.00389 0.91777 D38 -3.05196 0.00000 -0.00068 0.00205 0.00138 -3.05058 D39 -0.00015 0.00000 -0.00002 0.00003 0.00001 -0.00014 D40 -3.09719 0.00000 -0.00005 0.00018 0.00013 -3.09705 D41 3.09213 0.00000 0.00001 0.00017 0.00018 3.09231 D42 -0.00490 0.00000 -0.00001 0.00032 0.00031 -0.00460 D43 -0.20710 -0.00001 0.00008 -0.00012 -0.00004 -0.20713 D44 2.97524 -0.00001 0.00005 -0.00023 -0.00018 2.97506 D45 2.83349 0.00000 -0.00153 0.00012 -0.00140 2.83209 D46 0.20720 0.00000 -0.00005 0.00007 0.00002 0.20722 D47 -0.34436 0.00000 -0.00151 0.00000 -0.00151 -0.34587 D48 -2.97066 0.00000 -0.00003 -0.00005 -0.00008 -2.97074 D49 -1.74040 -0.00001 -0.00014 -0.00003 -0.00017 -1.74057 D50 2.41242 0.00000 -0.00011 0.00006 -0.00004 2.41238 D51 0.33102 0.00000 -0.00011 0.00015 0.00005 0.33106 D52 -0.57676 0.00001 0.00236 0.00063 0.00299 -0.57377 D53 1.74062 0.00001 0.00014 0.00001 0.00016 1.74078 D54 1.55214 0.00000 0.00233 0.00059 0.00292 1.55506 D55 -2.41366 0.00000 0.00011 -0.00003 0.00008 -2.41358 D56 -2.64911 -0.00001 0.00231 0.00047 0.00278 -2.64633 D57 -0.33173 -0.00001 0.00009 -0.00014 -0.00005 -0.33178 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002979 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-3.458799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384151 1.317151 -0.066996 2 6 0 -2.648297 0.701035 1.238470 3 6 0 -2.390764 -0.601021 1.445690 4 6 0 -1.779923 -1.449083 0.353425 5 6 0 -2.169304 -0.951307 -1.051566 6 6 0 -2.136796 0.557561 -1.149021 7 1 0 -2.420544 2.401722 -0.146818 8 1 0 -3.039402 1.326123 2.038010 9 1 0 -2.556064 -1.050158 2.422800 10 1 0 -0.683047 -1.423124 0.459640 11 1 0 -1.509012 -1.402920 -1.800760 12 1 0 -1.985288 1.013385 -2.125493 13 1 0 -2.071448 -2.499761 0.469555 14 1 0 -3.189792 -1.290920 -1.299221 15 6 0 2.857556 1.290636 -0.341374 16 6 0 1.645706 0.743121 -0.356411 17 6 0 3.110303 -0.876350 0.067859 18 1 0 3.185263 -1.072305 1.151880 19 1 0 3.500191 -1.718948 -0.509544 20 8 0 3.837817 0.307585 -0.253664 21 8 0 1.744791 -0.643717 -0.279524 22 1 0 3.197088 2.310967 -0.422222 23 1 0 0.650938 1.150971 -0.449232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467519 0.000000 3 C 2.442876 1.343359 0.000000 4 C 2.862498 2.482013 1.511747 0.000000 5 C 2.482225 2.864251 2.531409 1.540584 0.000000 6 C 1.344968 2.445880 2.852952 2.532059 1.512362 7 H 1.088114 2.205274 3.399035 3.935650 3.482025 8 H 2.204651 1.087641 2.117890 3.482224 3.935638 9 H 3.439882 2.116087 1.088023 2.245852 3.497224 10 H 3.268059 2.996805 2.136456 1.102313 2.171477 11 H 3.342244 3.868011 3.458318 2.171643 1.096006 12 H 2.118673 3.442875 3.940059 3.500137 2.246596 13 H 3.867103 3.342017 2.158707 1.096538 2.172807 14 H 2.994907 3.271235 2.940908 2.178069 1.103660 15 C 5.248951 5.758294 5.858056 5.430932 5.549775 16 C 4.080812 4.580816 4.620322 4.128506 4.231859 17 C 5.917657 6.084402 5.677672 4.931924 5.397497 18 H 6.181709 6.097758 5.603615 5.043071 5.791476 19 H 6.636206 6.834894 6.306825 5.356971 5.746845 20 O 6.306105 6.667154 6.519861 5.917216 6.189262 21 O 4.575843 4.838583 4.481183 3.670538 4.001350 22 H 5.680149 6.286359 6.572127 6.285718 6.311630 23 H 3.063575 3.733059 3.989004 3.648784 3.568773 6 7 8 9 10 6 C 0.000000 7 H 2.117983 0.000000 8 H 3.400375 2.512643 0.000000 9 H 3.939347 4.305437 2.455279 0.000000 10 H 2.936714 4.244542 3.949940 2.738849 0.000000 11 H 2.159250 4.247554 4.952366 4.365686 2.406664 12 H 1.088222 2.456030 4.306242 5.027023 3.783559 13 H 3.459953 4.952405 4.246690 2.480195 1.756959 14 H 2.132661 3.944031 4.243659 3.783255 3.065100 15 C 5.112069 5.397287 6.358997 6.513621 4.532327 16 C 3.869107 4.396507 5.293712 5.347404 3.283542 17 C 5.573952 6.432893 6.822848 6.138702 3.852526 18 H 6.022866 6.721647 6.729348 5.880353 3.945388 19 H 6.112859 7.222644 7.650409 6.761963 4.304219 20 O 6.046499 6.600296 7.320201 7.063189 4.893094 21 O 4.155215 5.161621 5.669192 5.095597 2.654852 22 H 5.661536 5.625111 6.776169 7.245003 5.456791 23 H 2.934842 3.330140 4.453725 4.835121 3.038343 11 12 13 14 15 11 H 0.000000 12 H 2.484113 0.000000 13 H 2.583355 4.368511 0.000000 14 H 1.757585 2.728255 2.416724 0.000000 15 C 5.334039 5.168470 6.270550 6.644721 0.000000 16 C 4.079692 4.048063 5.001573 5.329940 1.329879 17 C 5.010697 5.860626 5.444939 6.460029 2.219725 18 H 5.555502 6.467292 5.489646 6.833521 2.814371 19 H 5.182589 6.337776 5.710645 6.750013 3.082021 20 O 5.823051 6.157146 6.582071 7.282561 1.391040 21 O 3.671210 4.479629 4.309258 5.080233 2.232441 22 H 6.151480 5.607305 7.189982 7.384779 1.078376 23 H 3.607543 3.127054 4.645793 4.629959 2.213663 16 17 18 19 20 16 C 0.000000 17 C 2.224350 0.000000 18 H 2.817968 1.104137 0.000000 19 H 3.086154 1.093334 1.810430 0.000000 20 O 2.237320 1.426309 2.074964 2.070339 0.000000 21 O 1.392497 1.428081 2.075467 2.071342 2.299218 22 H 2.206640 3.225942 3.731550 4.042241 2.110091 23 H 1.079130 3.228914 3.732200 4.044541 3.302385 21 22 23 21 O 0.000000 22 H 3.295404 0.000000 23 H 2.108606 2.798071 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 -2.356176 1.421907 0.049215 2 6 0 -2.742913 0.595106 1.198323 3 6 0 -2.547959 -0.733931 1.182011 4 6 0 -1.883558 -1.400862 -0.000847 5 6 0 -2.144297 -0.640793 -1.315270 6 6 0 -2.051640 0.857695 -1.133097 7 1 0 -2.348350 2.503668 0.166361 8 1 0 -3.173279 1.084813 2.068917 9 1 0 -2.804715 -1.342542 2.046571 10 1 0 -0.798107 -1.447601 0.185446 11 1 0 -1.443615 -0.982134 -2.085829 12 1 0 -1.808441 1.473430 -1.996783 13 1 0 -2.219754 -2.439933 -0.099337 14 1 0 -3.153527 -0.880569 -1.692136 15 6 0 2.886812 1.190909 0.145148 16 6 0 1.661482 0.714395 -0.055055 17 6 0 3.031023 -1.024002 0.168710 18 1 0 3.014120 -1.414673 1.201283 19 1 0 3.435220 -1.767226 -0.523837 20 8 0 3.822314 0.161716 0.120867 21 8 0 1.705801 -0.666879 -0.225836 22 1 0 3.267020 2.191504 0.276085 23 1 0 0.691855 1.180030 -0.141816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0893121 0.4693040 0.4466150 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 570.8083384792 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000036 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637407 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0094 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 -0.000001457 0.000000524 -0.000001648 2 6 -0.000002980 -0.000005862 0.000001310 3 6 -0.000001935 0.000002895 0.000001410 4 6 0.000005612 0.000003686 -0.000009019 5 6 0.000001848 0.000004899 0.000001751 6 6 -0.000000837 -0.000001343 0.000003677 7 1 0.000000797 -0.000000958 0.000000349 8 1 0.000001043 0.000000125 0.000000584 9 1 -0.000000341 -0.000001695 -0.000000534 10 1 -0.000001336 -0.000006073 0.000006236 11 1 -0.000001147 0.000000986 -0.000000727 12 1 -0.000000932 -0.000000252 -0.000000867 13 1 0.000000866 -0.000000491 -0.000000729 14 1 -0.000002182 -0.000001460 -0.000000723 15 6 -0.000022584 0.000025996 -0.000001639 16 6 0.000006713 -0.000013641 -0.000002067 17 6 0.000049160 0.000017827 -0.000014524 18 1 -0.000004471 -0.000001536 0.000000301 19 1 -0.000001037 -0.000007662 0.000002535 20 8 -0.000016820 -0.000036186 0.000011171 21 8 -0.000013825 0.000019365 0.000001538 22 1 0.000003539 -0.000001118 0.000001395 23 1 0.000002306 0.000001975 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049160 RMS 0.000010146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029249 RMS 0.000004564 Search for a local minimum. Step number 74 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -3.67D-08 DEPred=-3.46D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00021 0.00151 0.00190 0.00209 Eigenvalues --- 0.00332 0.00617 0.00921 0.01319 0.01403 Eigenvalues --- 0.01644 0.01976 0.02132 0.02220 0.02415 Eigenvalues --- 0.02587 0.03093 0.04106 0.04533 0.05461 Eigenvalues --- 0.05647 0.06692 0.06976 0.07580 0.09126 Eigenvalues --- 0.09710 0.10397 0.11462 0.12268 0.12644 Eigenvalues --- 0.14840 0.15721 0.15922 0.15990 0.16084 Eigenvalues --- 0.18375 0.19620 0.21655 0.22736 0.26015 Eigenvalues --- 0.28035 0.28529 0.30039 0.31093 0.32181 Eigenvalues --- 0.32250 0.32847 0.33040 0.33359 0.33940 Eigenvalues --- 0.34473 0.35069 0.35098 0.35123 0.35138 Eigenvalues --- 0.35187 0.36529 0.37590 0.40509 0.43500 Eigenvalues --- 0.53835 0.54633 0.56405 Eigenvalue 1 is 3.55D-05 Eigenvector: D37 D38 D30 D28 D29 1 0.52362 0.43706 -0.39033 -0.38916 -0.38838 A25 D52 D54 D56 D47 1 -0.16234 0.09930 0.09803 0.09706 -0.09256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-4.93385344D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00798 0.31539 -0.48994 -0.21165 0.37822 Iteration 1 RMS(Cart)= 0.00328684 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77321 0.00000 0.00001 -0.00001 0.00000 2.77321 R2 2.54162 0.00000 -0.00001 0.00000 -0.00001 2.54161 R3 2.05624 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53858 0.00000 0.00000 0.00000 -0.00001 2.53857 R5 2.05534 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85679 0.00000 0.00001 -0.00001 0.00000 2.85679 R7 2.05606 0.00000 0.00000 0.00000 0.00000 2.05607 R8 2.91128 0.00000 -0.00001 0.00001 0.00000 2.91128 R9 2.08307 0.00000 0.00000 -0.00001 -0.00001 2.08306 R10 2.07216 0.00000 0.00001 0.00000 0.00001 2.07216 R11 2.85795 0.00000 -0.00002 0.00000 -0.00003 2.85792 R12 2.07115 0.00000 -0.00001 0.00000 -0.00001 2.07115 R13 2.08562 0.00000 0.00002 -0.00001 0.00001 2.08563 R14 2.05644 0.00000 0.00000 0.00000 0.00000 2.05645 R15 5.01694 0.00000 0.00000 0.00138 0.00139 5.01833 R16 2.51311 -0.00001 -0.00002 0.00001 -0.00002 2.51309 R17 2.62869 0.00002 0.00006 -0.00001 0.00005 2.62874 R18 2.03784 0.00000 0.00000 -0.00001 0.00000 2.03783 R19 2.63144 -0.00001 -0.00001 -0.00003 -0.00004 2.63140 R20 2.03926 0.00000 -0.00001 0.00001 -0.00001 2.03925 R21 2.08652 0.00000 0.00000 0.00000 -0.00001 2.08651 R22 2.06610 0.00000 0.00000 0.00002 0.00001 2.06612 R23 2.69533 -0.00003 -0.00006 -0.00002 -0.00008 2.69525 R24 2.69868 0.00002 0.00004 0.00004 0.00008 2.69876 A1 2.10791 0.00000 0.00000 0.00000 0.00000 2.10790 A2 2.06884 0.00000 -0.00001 0.00001 0.00000 2.06884 A3 2.10605 0.00000 0.00002 -0.00001 0.00000 2.10605 A4 2.10556 0.00000 0.00002 0.00000 0.00002 2.10558 A5 2.06846 0.00000 -0.00003 0.00001 -0.00002 2.06844 A6 2.10899 0.00000 0.00001 -0.00001 0.00001 2.10900 A7 2.10568 0.00000 0.00000 0.00000 0.00000 2.10568 A8 2.10542 0.00000 0.00001 -0.00001 0.00001 2.10542 A9 2.06995 0.00000 -0.00001 0.00000 0.00000 2.06994 A10 1.95578 0.00000 0.00003 0.00002 0.00005 1.95583 A11 1.89572 0.00000 0.00005 0.00001 0.00006 1.89579 A12 1.93219 0.00000 0.00000 -0.00002 -0.00002 1.93217 A13 1.90897 0.00001 -0.00001 -0.00002 -0.00003 1.90894 A14 1.91663 0.00000 -0.00002 0.00000 -0.00002 1.91662 A15 1.85137 0.00000 -0.00005 0.00000 -0.00006 1.85131 A16 1.95594 0.00000 0.00005 0.00000 0.00005 1.95599 A17 1.91558 0.00000 -0.00003 -0.00002 -0.00005 1.91553 A18 1.91657 0.00000 -0.00001 0.00002 0.00001 1.91658 A19 1.93275 0.00000 -0.00002 -0.00001 -0.00003 1.93272 A20 1.88853 0.00000 0.00000 0.00001 0.00001 1.88855 A21 1.85133 0.00000 0.00000 0.00001 0.00001 1.85134 A22 2.10327 0.00000 0.00002 0.00002 0.00004 2.10331 A23 2.10706 0.00000 0.00001 -0.00001 0.00000 2.10706 A24 2.06999 0.00000 -0.00002 -0.00001 -0.00004 2.06995 A25 2.66829 0.00000 -0.00222 -0.00118 -0.00339 2.66490 A26 1.93041 -0.00001 -0.00003 0.00000 -0.00003 1.93038 A27 2.31258 0.00001 0.00007 0.00001 0.00007 2.31265 A28 2.03926 0.00000 -0.00003 -0.00001 -0.00004 2.03922 A29 1.92257 0.00000 0.00002 0.00002 0.00004 1.92261 A30 2.32593 0.00000 0.00003 -0.00003 0.00000 2.32593 A31 2.03393 0.00000 -0.00005 0.00001 -0.00004 2.03388 A32 1.93639 0.00000 0.00000 -0.00004 -0.00005 1.93635 A33 1.91134 0.00000 0.00000 0.00005 0.00005 1.91140 A34 1.90990 0.00000 -0.00004 -0.00002 -0.00006 1.90984 A35 1.91640 0.00001 0.00001 0.00005 0.00006 1.91646 A36 1.91565 0.00000 0.00004 -0.00005 -0.00001 1.91564 A37 1.87304 -0.00001 -0.00001 0.00002 0.00001 1.87305 A38 1.81459 0.00001 0.00003 0.00005 0.00008 1.81467 A39 1.81593 0.00000 0.00038 -0.00018 0.00020 1.81613 A40 2.43238 0.00000 -0.00051 -0.00040 -0.00090 2.43148 A41 1.81698 0.00000 0.00001 0.00004 0.00004 1.81703 D1 0.23265 0.00000 -0.00004 0.00001 -0.00004 0.23261 D2 -2.92829 0.00000 0.00003 -0.00004 -0.00002 -2.92831 D3 -2.93873 0.00000 -0.00001 -0.00008 -0.00009 -2.93882 D4 0.18351 0.00000 0.00007 -0.00013 -0.00006 0.18345 D5 0.03417 0.00000 -0.00004 -0.00006 -0.00010 0.03406 D6 3.09330 0.00000 0.00000 -0.00011 -0.00011 3.09319 D7 -3.07700 0.00000 -0.00008 0.00003 -0.00005 -3.07705 D8 -0.01786 0.00000 -0.00004 -0.00002 -0.00006 -0.01792 D9 0.03618 0.00000 0.00001 0.00001 0.00003 0.03621 D10 3.10654 0.00000 0.00011 -0.00003 0.00007 3.10662 D11 -3.08561 0.00000 -0.00006 0.00006 0.00000 -3.08561 D12 -0.01525 0.00000 0.00003 0.00002 0.00005 -0.01520 D13 -0.51550 0.00000 0.00009 0.00002 0.00011 -0.51538 D14 1.59542 0.00000 0.00013 0.00002 0.00015 1.59557 D15 -2.66170 0.00000 0.00010 0.00001 0.00011 -2.66159 D16 2.69590 0.00000 0.00000 0.00006 0.00007 2.69597 D17 -1.47637 0.00000 0.00004 0.00006 0.00010 -1.47627 D18 0.54970 0.00000 0.00000 0.00005 0.00006 0.54976 D19 0.72035 0.00000 -0.00015 -0.00008 -0.00023 0.72012 D20 2.87541 0.00000 -0.00016 -0.00011 -0.00027 2.87513 D21 -1.37909 0.00000 -0.00018 -0.00010 -0.00029 -1.37937 D22 -1.38288 0.00000 -0.00023 -0.00009 -0.00032 -1.38321 D23 0.77217 0.00000 -0.00024 -0.00012 -0.00036 0.77181 D24 2.80086 0.00000 -0.00026 -0.00012 -0.00038 2.80048 D25 2.87533 0.00000 -0.00015 -0.00008 -0.00023 2.87510 D26 -1.25281 0.00000 -0.00016 -0.00011 -0.00027 -1.25308 D27 0.77589 0.00000 -0.00018 -0.00010 -0.00028 0.77560 D28 -1.85672 0.00000 -0.00602 -0.00172 -0.00773 -1.86446 D29 0.28278 0.00000 -0.00596 -0.00169 -0.00765 0.27513 D30 2.34889 0.00000 -0.00602 -0.00170 -0.00772 2.34117 D31 -0.51352 0.00000 0.00014 0.00010 0.00024 -0.51328 D32 2.70880 0.00000 0.00009 0.00015 0.00024 2.70905 D33 -2.65890 0.00000 0.00016 0.00014 0.00029 -2.65860 D34 0.56343 0.00000 0.00011 0.00019 0.00029 0.56373 D35 1.60215 0.00000 0.00016 0.00013 0.00029 1.60244 D36 -1.45871 0.00000 0.00012 0.00018 0.00029 -1.45842 D37 0.91777 0.00000 0.00727 0.00269 0.00996 0.92773 D38 -3.05058 0.00000 0.00727 0.00187 0.00914 -3.04144 D39 -0.00014 0.00000 0.00002 0.00005 0.00007 -0.00007 D40 -3.09705 0.00000 0.00009 -0.00004 0.00004 -3.09701 D41 3.09231 0.00000 0.00001 0.00004 0.00006 3.09237 D42 -0.00460 0.00000 0.00008 -0.00005 0.00003 -0.00457 D43 -0.20713 0.00000 -0.00001 0.00015 0.00014 -0.20699 D44 2.97506 0.00000 -0.00001 0.00016 0.00015 2.97521 D45 2.83209 0.00000 -0.00036 -0.00094 -0.00130 2.83079 D46 0.20722 0.00000 -0.00003 -0.00024 -0.00027 0.20695 D47 -0.34587 0.00000 -0.00041 -0.00086 -0.00127 -0.34714 D48 -2.97074 0.00000 -0.00008 -0.00016 -0.00024 -2.97098 D49 -1.74057 0.00000 0.00004 -0.00031 -0.00027 -1.74084 D50 2.41238 0.00000 0.00003 -0.00032 -0.00029 2.41209 D51 0.33106 0.00000 -0.00001 -0.00030 -0.00031 0.33075 D52 -0.57377 0.00000 -0.00010 0.00126 0.00116 -0.57261 D53 1.74078 0.00000 0.00000 0.00039 0.00039 1.74117 D54 1.55506 0.00000 -0.00010 0.00116 0.00106 1.55611 D55 -2.41358 0.00000 0.00000 0.00028 0.00029 -2.41329 D56 -2.64633 0.00000 -0.00007 0.00120 0.00113 -2.64520 D57 -0.33178 0.00000 0.00002 0.00033 0.00036 -0.33142 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012788 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-2.183853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385393 1.317167 -0.066784 2 6 0 -2.652372 0.701056 1.238109 3 6 0 -2.394170 -0.600713 1.446279 4 6 0 -1.779653 -1.448431 0.355809 5 6 0 -2.165613 -0.951272 -1.050344 6 6 0 -2.134458 0.557598 -1.147994 7 1 0 -2.422673 2.401682 -0.146931 8 1 0 -3.046169 1.325949 2.036482 9 1 0 -2.561671 -1.049819 2.423029 10 1 0 -0.683090 -1.421592 0.464954 11 1 0 -1.502686 -1.402283 -1.797565 12 1 0 -1.980924 1.013366 -2.124178 13 1 0 -2.070600 -2.499337 0.471339 14 1 0 -3.185022 -1.292051 -1.300850 15 6 0 2.858268 1.290424 -0.341890 16 6 0 1.645950 0.743936 -0.355698 17 6 0 3.109874 -0.877310 0.064379 18 1 0 3.186424 -1.074836 1.147999 19 1 0 3.498049 -1.719498 -0.514789 20 8 0 3.837829 0.306411 -0.256738 21 8 0 1.743936 -0.643045 -0.280396 22 1 0 3.198599 2.310535 -0.422135 23 1 0 0.651386 1.152704 -0.446603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467520 0.000000 3 C 2.442887 1.343355 0.000000 4 C 2.862522 2.482012 1.511748 0.000000 5 C 2.482239 2.864286 2.531453 1.540583 0.000000 6 C 1.344964 2.445875 2.852961 2.532086 1.512348 7 H 1.088111 2.205273 3.399045 3.935681 3.482031 8 H 2.204638 1.087643 2.117892 3.482227 3.935684 9 H 3.439893 2.116087 1.088023 2.245850 3.497269 10 H 3.268238 2.996910 2.136501 1.102308 2.171451 11 H 3.342182 3.867962 3.458292 2.171603 1.096003 12 H 2.118670 3.442870 3.940075 3.500185 2.246561 13 H 3.867089 3.341992 2.158699 1.096541 2.172798 14 H 2.995053 3.271468 2.941108 2.178081 1.103666 15 C 5.250941 5.762890 5.861915 5.431244 5.546755 16 C 4.082131 4.584499 4.623611 4.128858 4.228980 17 C 5.918690 6.088707 5.681607 4.931388 5.392480 18 H 6.184054 6.103560 5.608636 5.042723 5.787251 19 H 6.636033 6.838085 6.309970 5.355890 5.740562 20 O 6.307631 6.671808 6.523876 5.916992 6.184892 21 O 4.575961 4.841485 4.484096 3.670024 3.996548 22 H 5.682783 6.291319 6.576124 6.286335 6.309422 23 H 3.064855 3.735914 3.991602 3.649619 3.567451 6 7 8 9 10 6 C 0.000000 7 H 2.117980 0.000000 8 H 3.400363 2.512617 0.000000 9 H 3.939354 4.305447 2.455286 0.000000 10 H 2.936880 4.244758 3.950040 2.738858 0.000000 11 H 2.159216 4.247483 4.952323 4.365673 2.406471 12 H 1.088225 2.456027 4.306222 5.027037 3.783781 13 H 3.459938 4.952394 4.246671 2.480191 1.756918 14 H 2.132663 3.944156 4.243936 3.783454 3.065046 15 C 5.110200 5.400114 6.365555 6.518992 4.532906 16 C 3.867032 4.398340 5.298797 5.351912 3.284419 17 C 5.570622 6.434711 6.829378 6.144869 3.852698 18 H 6.020649 6.724952 6.737832 5.887862 3.944607 19 H 6.108294 7.223184 7.655750 6.767530 4.304715 20 O 6.043645 6.602734 7.327192 7.069238 4.893418 21 O 4.151651 5.162247 5.673620 5.100218 2.655586 22 H 5.660491 5.628742 6.783166 7.250355 5.457399 23 H 2.933774 3.331604 4.457313 4.838351 3.039533 11 12 13 14 15 11 H 0.000000 12 H 2.484099 0.000000 13 H 2.583405 4.368505 0.000000 14 H 1.757592 2.728125 2.416636 0.000000 15 C 5.328000 5.164406 6.270357 6.641546 0.000000 16 C 4.074205 4.044049 5.001555 5.326992 1.329870 17 C 5.001814 5.854969 5.443703 6.454578 2.219781 18 H 5.547191 6.462912 5.488476 6.829302 2.814589 19 H 5.172378 6.330705 5.708805 6.742703 3.082019 20 O 5.815057 6.151830 6.581175 7.277753 1.391069 21 O 3.663168 4.474127 4.308319 5.075151 2.232447 22 H 6.146455 5.604200 7.190106 7.382505 1.078374 23 H 3.604592 3.124537 4.646422 4.628671 2.213653 16 17 18 19 20 16 C 0.000000 17 C 2.224404 0.000000 18 H 2.818173 1.104133 0.000000 19 H 3.086112 1.093342 1.810404 0.000000 20 O 2.237310 1.426264 2.074961 2.070350 0.000000 21 O 1.392475 1.428123 2.075458 2.071378 2.299221 22 H 2.206664 3.225976 3.731783 4.042204 2.110091 23 H 1.079126 3.228966 3.732440 4.044463 3.302375 21 22 23 21 O 0.000000 22 H 3.295416 0.000000 23 H 2.108555 2.798118 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 -2.357380 1.421783 0.046982 2 6 0 -2.747857 0.595629 1.195291 3 6 0 -2.552216 -0.733324 1.180672 4 6 0 -1.883208 -1.400814 0.000728 5 6 0 -2.139356 -0.641807 -1.315210 6 6 0 -2.048273 0.856855 -1.133796 7 1 0 -2.350575 2.503633 0.163345 8 1 0 -3.181611 1.085780 2.063954 9 1 0 -2.811862 -1.341429 2.044724 10 1 0 -0.798432 -1.447070 0.191002 11 1 0 -1.435489 -0.983282 -2.082797 12 1 0 -1.802356 1.472081 -1.997078 13 1 0 -2.218646 -2.440086 -0.098264 14 1 0 -3.146981 -0.882465 -1.695807 15 6 0 2.887530 1.190919 0.146986 16 6 0 1.661875 0.715076 -0.052758 17 6 0 3.030913 -1.024123 0.168365 18 1 0 3.014686 -1.415966 1.200501 19 1 0 3.434205 -1.766779 -0.525331 20 8 0 3.822581 0.161315 0.121172 21 8 0 1.705444 -0.666062 -0.224650 22 1 0 3.268310 2.191220 0.278497 23 1 0 0.692382 1.181176 -0.138480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906425 0.4692316 0.4464981 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 570.8119593455 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000337 -0.000019 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637422 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0094 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 -0.000002736 -0.000001634 0.000000632 2 6 -0.000000405 0.000000390 0.000002440 3 6 -0.000000734 0.000000495 -0.000001702 4 6 0.000002957 -0.000002320 -0.000003182 5 6 -0.000001009 -0.000002710 -0.000001174 6 6 -0.000002090 0.000001991 0.000000224 7 1 0.000000052 -0.000000109 0.000000337 8 1 0.000000201 -0.000001654 0.000000799 9 1 0.000000470 -0.000001315 -0.000000008 10 1 -0.000000227 -0.000000673 0.000002412 11 1 -0.000000049 0.000001161 -0.000000726 12 1 0.000001049 0.000000407 0.000000319 13 1 -0.000000273 0.000000292 -0.000000544 14 1 0.000000438 0.000001264 0.000000500 15 6 -0.000004386 0.000010590 -0.000001522 16 6 0.000000085 -0.000009739 0.000002780 17 6 0.000023039 0.000010967 -0.000004303 18 1 -0.000000964 -0.000000574 0.000001356 19 1 0.000000129 -0.000003139 -0.000000239 20 8 -0.000009634 -0.000015589 0.000004337 21 8 -0.000007623 0.000008838 -0.000003315 22 1 0.000000506 -0.000000308 0.000001065 23 1 0.000001203 0.000003368 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023039 RMS 0.000004687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014763 RMS 0.000002287 Search for a local minimum. Step number 75 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -1.52D-08 DEPred=-2.18D-08 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.96D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 0 ITU= -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00019 0.00133 0.00174 0.00225 Eigenvalues --- 0.00347 0.00612 0.00810 0.01286 0.01328 Eigenvalues --- 0.01661 0.01897 0.02053 0.02166 0.02376 Eigenvalues --- 0.02490 0.03077 0.03806 0.04195 0.05381 Eigenvalues --- 0.05701 0.06198 0.06959 0.07372 0.09095 Eigenvalues --- 0.09670 0.10270 0.11458 0.12136 0.12740 Eigenvalues --- 0.14921 0.15726 0.15926 0.15985 0.16037 Eigenvalues --- 0.18218 0.19760 0.21641 0.22486 0.24969 Eigenvalues --- 0.27878 0.28815 0.29846 0.31008 0.31937 Eigenvalues --- 0.32201 0.32478 0.32875 0.33183 0.33781 Eigenvalues --- 0.34391 0.35054 0.35108 0.35125 0.35138 Eigenvalues --- 0.35224 0.36534 0.37399 0.37987 0.43602 Eigenvalues --- 0.53669 0.54624 0.56617 Eigenvalue 1 is 5.10D-05 Eigenvector: D37 D38 D30 D29 D28 1 0.53065 0.40060 -0.38715 -0.38553 -0.38488 D52 D56 D54 D47 D45 1 0.13805 0.13659 0.13476 -0.12795 -0.12542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.65474776D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28189 -0.11651 -0.16786 0.05392 -0.05144 Iteration 1 RMS(Cart)= 0.00090083 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77321 0.00000 0.00000 0.00001 0.00001 2.77322 R2 2.54161 0.00000 0.00000 -0.00001 -0.00001 2.54161 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85679 0.00000 0.00000 0.00001 0.00001 2.85680 R7 2.05607 0.00000 0.00000 0.00000 0.00000 2.05607 R8 2.91128 0.00000 0.00000 -0.00001 -0.00001 2.91127 R9 2.08306 0.00000 -0.00001 0.00001 0.00000 2.08306 R10 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.85792 0.00000 0.00000 0.00000 0.00000 2.85792 R12 2.07115 0.00000 0.00000 -0.00001 0.00000 2.07114 R13 2.08563 0.00000 0.00000 0.00001 0.00000 2.08563 R14 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R15 5.01833 0.00000 0.00046 -0.00005 0.00041 5.01874 R16 2.51309 0.00000 0.00000 0.00000 0.00000 2.51309 R17 2.62874 0.00001 0.00001 0.00004 0.00005 2.62879 R18 2.03783 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63140 0.00000 -0.00002 -0.00002 -0.00004 2.63136 R20 2.03925 0.00000 0.00000 -0.00001 -0.00001 2.03925 R21 2.08651 0.00000 0.00000 0.00001 0.00001 2.08652 R22 2.06612 0.00000 0.00000 0.00001 0.00001 2.06612 R23 2.69525 -0.00001 -0.00002 -0.00007 -0.00009 2.69516 R24 2.69876 0.00001 0.00003 0.00002 0.00005 2.69882 A1 2.10790 0.00000 0.00000 0.00000 0.00000 2.10790 A2 2.06884 0.00000 0.00000 -0.00001 -0.00001 2.06883 A3 2.10605 0.00000 0.00000 0.00001 0.00001 2.10606 A4 2.10558 0.00000 0.00000 -0.00001 0.00000 2.10558 A5 2.06844 0.00000 -0.00001 0.00000 -0.00001 2.06843 A6 2.10900 0.00000 0.00000 0.00000 0.00001 2.10901 A7 2.10568 0.00000 0.00000 0.00000 0.00000 2.10569 A8 2.10542 0.00000 0.00000 0.00001 0.00001 2.10543 A9 2.06994 0.00000 0.00000 -0.00001 -0.00001 2.06993 A10 1.95583 0.00000 0.00001 -0.00003 -0.00001 1.95581 A11 1.89579 0.00000 0.00001 0.00000 0.00001 1.89580 A12 1.93217 0.00000 0.00000 0.00000 0.00000 1.93217 A13 1.90894 0.00000 -0.00001 0.00003 0.00002 1.90897 A14 1.91662 0.00000 0.00000 -0.00001 -0.00001 1.91660 A15 1.85131 0.00000 -0.00001 0.00000 -0.00001 1.85131 A16 1.95599 0.00000 0.00001 0.00000 0.00000 1.95600 A17 1.91553 0.00000 -0.00001 0.00002 0.00001 1.91555 A18 1.91658 0.00000 -0.00001 -0.00002 -0.00003 1.91654 A19 1.93272 0.00000 0.00001 0.00000 0.00001 1.93273 A20 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88854 A21 1.85134 0.00000 0.00000 0.00001 0.00001 1.85135 A22 2.10331 0.00000 0.00001 -0.00002 -0.00001 2.10330 A23 2.10706 0.00000 -0.00001 0.00002 0.00001 2.10707 A24 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 A25 2.66490 0.00001 -0.00088 0.00044 -0.00044 2.66446 A26 1.93038 0.00000 0.00000 -0.00004 -0.00004 1.93034 A27 2.31265 0.00000 0.00002 0.00005 0.00007 2.31272 A28 2.03922 0.00000 -0.00002 -0.00001 -0.00003 2.03919 A29 1.92261 0.00000 0.00001 0.00000 0.00001 1.92263 A30 2.32593 0.00000 0.00000 -0.00002 -0.00002 2.32591 A31 2.03388 0.00000 -0.00001 0.00002 0.00000 2.03389 A32 1.93635 0.00000 -0.00004 0.00000 -0.00004 1.93631 A33 1.91140 0.00000 0.00004 0.00001 0.00004 1.91144 A34 1.90984 0.00000 0.00001 -0.00004 -0.00004 1.90981 A35 1.91646 0.00000 0.00000 0.00004 0.00004 1.91650 A36 1.91564 0.00000 -0.00001 0.00003 0.00002 1.91565 A37 1.87305 0.00000 0.00001 -0.00003 -0.00002 1.87303 A38 1.81467 0.00001 0.00001 0.00002 0.00003 1.81470 A39 1.81613 0.00000 -0.00020 0.00016 -0.00004 1.81609 A40 2.43148 0.00000 -0.00040 0.00004 -0.00035 2.43112 A41 1.81703 0.00000 0.00001 0.00000 0.00000 1.81703 D1 0.23261 0.00000 0.00000 0.00001 0.00000 0.23262 D2 -2.92831 0.00000 0.00000 -0.00001 -0.00001 -2.92831 D3 -2.93882 0.00000 -0.00004 0.00011 0.00007 -2.93875 D4 0.18345 0.00000 -0.00004 0.00009 0.00006 0.18351 D5 0.03406 0.00000 -0.00003 0.00006 0.00003 0.03409 D6 3.09319 0.00000 -0.00005 0.00011 0.00006 3.09325 D7 -3.07705 0.00000 0.00000 -0.00004 -0.00004 -3.07709 D8 -0.01792 0.00000 -0.00002 0.00001 -0.00001 -0.01793 D9 0.03621 0.00000 0.00002 -0.00003 -0.00001 0.03619 D10 3.10662 0.00000 0.00001 -0.00002 -0.00001 3.10661 D11 -3.08561 0.00000 0.00001 -0.00002 0.00000 -3.08561 D12 -0.01520 0.00000 0.00001 -0.00001 0.00000 -0.01520 D13 -0.51538 0.00000 0.00001 -0.00001 0.00000 -0.51538 D14 1.59557 0.00000 0.00001 0.00002 0.00003 1.59559 D15 -2.66159 0.00000 0.00001 0.00002 0.00003 -2.66156 D16 2.69597 0.00000 0.00001 -0.00002 0.00000 2.69596 D17 -1.47627 0.00000 0.00002 0.00001 0.00002 -1.47625 D18 0.54976 0.00000 0.00001 0.00001 0.00002 0.54978 D19 0.72012 0.00000 -0.00004 0.00008 0.00003 0.72016 D20 2.87513 0.00000 -0.00003 0.00009 0.00006 2.87520 D21 -1.37937 0.00000 -0.00004 0.00011 0.00006 -1.37931 D22 -1.38321 0.00000 -0.00006 0.00007 0.00001 -1.38319 D23 0.77181 0.00000 -0.00005 0.00009 0.00004 0.77184 D24 2.80048 0.00000 -0.00006 0.00010 0.00004 2.80052 D25 2.87510 0.00000 -0.00004 0.00005 0.00001 2.87511 D26 -1.25308 0.00000 -0.00003 0.00007 0.00004 -1.25303 D27 0.77560 0.00000 -0.00004 0.00008 0.00004 0.77565 D28 -1.86446 0.00000 -0.00265 -0.00009 -0.00274 -1.86719 D29 0.27513 0.00000 -0.00263 -0.00010 -0.00273 0.27240 D30 2.34117 0.00000 -0.00265 -0.00009 -0.00274 2.33843 D31 -0.51328 0.00000 0.00006 -0.00011 -0.00005 -0.51333 D32 2.70905 0.00000 0.00008 -0.00016 -0.00008 2.70897 D33 -2.65860 0.00000 0.00006 -0.00014 -0.00008 -2.65868 D34 0.56373 0.00000 0.00008 -0.00019 -0.00011 0.56361 D35 1.60244 0.00000 0.00005 -0.00014 -0.00009 1.60235 D36 -1.45842 0.00000 0.00007 -0.00020 -0.00012 -1.45854 D37 0.92773 0.00000 0.00349 -0.00026 0.00323 0.93096 D38 -3.04144 0.00000 0.00258 0.00009 0.00267 -3.03877 D39 -0.00007 0.00000 0.00001 -0.00004 -0.00003 -0.00010 D40 -3.09701 0.00000 0.00003 0.00006 0.00009 -3.09692 D41 3.09237 0.00000 0.00005 -0.00002 0.00003 3.09240 D42 -0.00457 0.00000 0.00007 0.00008 0.00015 -0.00442 D43 -0.20699 0.00000 0.00004 -0.00005 -0.00001 -0.20700 D44 2.97521 0.00000 0.00001 -0.00007 -0.00006 2.97514 D45 2.83079 0.00000 -0.00081 0.00032 -0.00049 2.83030 D46 0.20695 0.00000 -0.00007 0.00011 0.00004 0.20699 D47 -0.34714 0.00000 -0.00082 0.00024 -0.00058 -0.34772 D48 -2.97098 0.00000 -0.00008 0.00003 -0.00005 -2.97103 D49 -1.74084 0.00000 -0.00011 0.00018 0.00006 -1.74078 D50 2.41209 0.00000 -0.00009 0.00015 0.00005 2.41215 D51 0.33075 0.00000 -0.00008 0.00011 0.00003 0.33078 D52 -0.57261 0.00000 0.00111 -0.00056 0.00055 -0.57206 D53 1.74117 0.00000 0.00014 -0.00017 -0.00002 1.74115 D54 1.55611 0.00000 0.00106 -0.00057 0.00049 1.55661 D55 -2.41329 0.00000 0.00009 -0.00018 -0.00008 -2.41337 D56 -2.64520 0.00000 0.00106 -0.00053 0.00053 -2.64467 D57 -0.33142 0.00000 0.00009 -0.00013 -0.00004 -0.33147 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004261 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-5.830735D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386453 1.317183 -0.066686 2 6 0 -2.653835 0.700960 1.238077 3 6 0 -2.395031 -0.600659 1.446432 4 6 0 -1.779438 -1.448075 0.356328 5 6 0 -2.164903 -0.951160 -1.050043 6 6 0 -2.134484 0.557723 -1.147728 7 1 0 -2.424225 2.401678 -0.146865 8 1 0 -3.048424 1.325665 2.036206 9 1 0 -2.562828 -1.049836 2.423100 10 1 0 -0.682951 -1.420659 0.466088 11 1 0 -1.501367 -1.401859 -1.796909 12 1 0 -1.980590 1.013537 -2.123834 13 1 0 -2.069892 -2.499134 0.471713 14 1 0 -3.184015 -1.292470 -1.301042 15 6 0 2.859034 1.290229 -0.342099 16 6 0 1.646542 0.744131 -0.355797 17 6 0 3.110020 -0.877678 0.063703 18 1 0 3.186632 -1.075445 1.147283 19 1 0 3.497821 -1.719919 -0.515646 20 8 0 3.838276 0.305830 -0.257313 21 8 0 1.744080 -0.642878 -0.280821 22 1 0 3.199744 2.310227 -0.422151 23 1 0 0.652107 1.153249 -0.446513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467525 0.000000 3 C 2.442891 1.343355 0.000000 4 C 2.862526 2.482016 1.511752 0.000000 5 C 2.482227 2.864271 2.531442 1.540580 0.000000 6 C 1.344960 2.445875 2.852963 2.532087 1.512348 7 H 1.088111 2.205272 3.399040 3.935676 3.482025 8 H 2.204639 1.087643 2.117895 3.482233 3.935667 9 H 3.439901 2.116093 1.088024 2.245850 3.497257 10 H 3.268263 2.996935 2.136514 1.102308 2.171465 11 H 3.342190 3.867967 3.458297 2.171610 1.096001 12 H 2.118675 3.442878 3.940075 3.500171 2.246560 13 H 3.867087 3.341991 2.158703 1.096541 2.172785 14 H 2.995000 3.271388 2.941039 2.178055 1.103668 15 C 5.252781 5.765060 5.863404 5.431531 5.546616 16 C 4.083750 4.586452 4.625019 4.129192 4.228841 17 C 5.919934 6.090425 5.682804 4.931306 5.391719 18 H 6.185277 6.105318 5.609801 5.042451 5.786415 19 H 6.637034 6.839523 6.310958 5.355716 5.739600 20 O 6.309233 6.673816 6.525227 5.917047 6.184383 21 O 4.577006 4.842995 4.485245 3.670078 3.995858 22 H 5.684900 6.293686 6.577718 6.286741 6.309542 23 H 3.066593 3.737869 3.993055 3.650185 3.567678 6 7 8 9 10 6 C 0.000000 7 H 2.117981 0.000000 8 H 3.400361 2.512614 0.000000 9 H 3.939357 4.305448 2.455299 0.000000 10 H 2.936894 4.244762 3.950067 2.738858 0.000000 11 H 2.159221 4.247493 4.952327 4.365673 2.406515 12 H 1.088225 2.456044 4.306231 5.027039 3.783764 13 H 3.459933 4.952388 4.246675 2.480194 1.756914 14 H 2.132659 3.944126 4.243847 3.783382 3.065045 15 C 5.110854 5.402431 6.368332 6.520645 4.532961 16 C 3.867565 4.400256 5.301185 5.353446 3.284562 17 C 5.570706 6.436332 6.831684 6.146348 3.852709 18 H 6.020680 6.726582 6.740284 5.889367 3.944220 19 H 6.108195 7.224554 7.657731 6.768803 4.304905 20 O 6.044018 6.604823 7.329865 7.070826 4.893421 21 O 4.151654 5.163528 5.675549 5.101593 2.655804 22 H 5.661424 5.631445 6.786198 7.252083 5.457453 23 H 2.934527 3.333494 4.459546 4.839842 3.039773 11 12 13 14 15 11 H 0.000000 12 H 2.484084 0.000000 13 H 2.583386 4.368490 0.000000 14 H 1.757599 2.728165 2.416603 0.000000 15 C 5.326998 5.164601 6.270238 6.641412 0.000000 16 C 4.073255 4.044084 5.001542 5.326866 1.329868 17 C 5.000153 5.854598 5.443076 6.453638 2.219795 18 H 5.545462 6.462525 5.487652 6.828362 2.814603 19 H 5.170559 6.330169 5.708019 6.741401 3.082071 20 O 5.813635 6.151744 6.580711 7.277122 1.391095 21 O 3.661626 4.473653 4.307943 5.074341 2.232439 22 H 6.145729 5.604729 7.190133 7.382699 1.078372 23 H 3.604108 3.124743 4.646754 4.628995 2.213638 16 17 18 19 20 16 C 0.000000 17 C 2.224412 0.000000 18 H 2.818152 1.104141 0.000000 19 H 3.086151 1.093346 1.810391 0.000000 20 O 2.237299 1.426219 2.074958 2.070340 0.000000 21 O 1.392454 1.428153 2.075464 2.071417 2.299187 22 H 2.206694 3.225963 3.731764 4.042235 2.110095 23 H 1.079123 3.228980 3.732435 4.044497 3.302360 21 22 23 21 O 0.000000 22 H 3.295415 0.000000 23 H 2.108537 2.798150 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 -2.358574 1.421626 0.046789 2 6 0 -2.749605 0.595217 1.194732 3 6 0 -2.553251 -0.733632 1.180227 4 6 0 -1.882893 -1.400726 0.000820 5 6 0 -2.138341 -0.641790 -1.315291 6 6 0 -2.048159 0.856910 -1.133743 7 1 0 -2.352379 2.503471 0.163227 8 1 0 -3.184353 1.085111 2.063043 9 1 0 -2.813306 -1.341916 2.044032 10 1 0 -0.798255 -1.446450 0.192010 11 1 0 -1.433700 -0.982887 -2.082333 12 1 0 -1.801769 1.472287 -1.996782 13 1 0 -2.217720 -2.440162 -0.098512 14 1 0 -3.145552 -0.882936 -1.696681 15 6 0 2.888172 1.190977 0.147611 16 6 0 1.662431 0.715423 -0.052278 17 6 0 3.031161 -1.024112 0.168188 18 1 0 3.014819 -1.416325 1.200190 19 1 0 3.434300 -1.766641 -0.525739 20 8 0 3.823018 0.161162 0.121395 21 8 0 1.705736 -0.665635 -0.224702 22 1 0 3.269195 2.191131 0.279527 23 1 0 0.693040 1.181750 -0.137874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0910105 0.4690929 0.4463642 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 570.7901406544 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000076 -0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.532637435 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 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 0.000002101 0.000000032 0.000006190 2 6 -0.000000451 0.000001649 -0.000001427 3 6 0.000000199 -0.000001868 -0.000001894 4 6 0.000000197 -0.000000456 -0.000001381 5 6 -0.000004390 -0.000004150 -0.000001414 6 6 0.000002068 -0.000000337 -0.000001178 7 1 -0.000000905 -0.000000007 -0.000000191 8 1 -0.000000012 -0.000002180 0.000001287 9 1 0.000000293 -0.000000267 -0.000000030 10 1 0.000000414 -0.000000730 -0.000000240 11 1 0.000001456 0.000000982 -0.000000121 12 1 -0.000000745 0.000001104 0.000000718 13 1 0.000000091 0.000000265 0.000000489 14 1 0.000001784 0.000001133 -0.000000747 15 6 0.000008892 -0.000001838 0.000004609 16 6 -0.000000651 -0.000003948 -0.000004274 17 6 0.000003476 0.000003364 0.000002614 18 1 -0.000000196 0.000002231 -0.000001277 19 1 -0.000002831 0.000000869 -0.000003124 20 8 -0.000002170 0.000005266 -0.000000092 21 8 -0.000003963 -0.000005686 -0.000000197 22 1 -0.000002514 0.000000562 -0.000000237 23 1 -0.000002143 0.000004008 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008892 RMS 0.000002482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010307 RMS 0.000001745 Search for a local minimum. Step number 76 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -1.30D-08 DEPred=-5.83D-09 R= 2.23D+00 Trust test= 2.23D+00 RLast= 6.48D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 1 0 0 1 0 -1 1 1 -1 -1 -1 1 -1 0 -1 -1 1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00019 0.00141 0.00184 0.00224 Eigenvalues --- 0.00321 0.00601 0.00880 0.01290 0.01459 Eigenvalues --- 0.01644 0.01976 0.02109 0.02246 0.02418 Eigenvalues --- 0.02509 0.03027 0.04123 0.04603 0.05594 Eigenvalues --- 0.05846 0.06355 0.07014 0.07445 0.09114 Eigenvalues --- 0.09724 0.10384 0.11655 0.12009 0.13013 Eigenvalues --- 0.14816 0.15699 0.15842 0.15964 0.15989 Eigenvalues --- 0.18385 0.19683 0.21369 0.22476 0.24100 Eigenvalues --- 0.27714 0.28442 0.29826 0.30739 0.31355 Eigenvalues --- 0.32228 0.32362 0.32854 0.33174 0.33791 Eigenvalues --- 0.34454 0.35010 0.35103 0.35122 0.35141 Eigenvalues --- 0.35286 0.36382 0.36614 0.37698 0.43539 Eigenvalues --- 0.53545 0.54622 0.56788 Eigenvalue 1 is 3.03D-05 Eigenvector: D37 D38 D30 D28 D29 1 0.51871 0.43702 -0.39721 -0.39701 -0.39477 A25 D52 D56 D54 D47 1 -0.15616 0.09110 0.09092 0.09053 -0.07790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.04943276D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.50016 0.65595 -0.14235 -0.07202 0.05827 Iteration 1 RMS(Cart)= 0.00038198 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77322 0.00000 -0.00001 0.00000 -0.00001 2.77321 R2 2.54161 0.00000 0.00000 0.00000 0.00001 2.54161 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85680 0.00000 -0.00001 0.00000 0.00000 2.85680 R7 2.05607 0.00000 0.00000 0.00000 0.00000 2.05607 R8 2.91127 0.00000 0.00000 0.00000 0.00001 2.91128 R9 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 R10 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.85792 0.00000 0.00000 0.00001 0.00000 2.85793 R12 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R13 2.08563 0.00000 0.00000 0.00000 -0.00001 2.08562 R14 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R15 5.01874 0.00000 -0.00003 0.00034 0.00031 5.01905 R16 2.51309 0.00000 0.00000 0.00000 0.00000 2.51309 R17 2.62879 -0.00001 -0.00002 0.00001 -0.00001 2.62877 R18 2.03783 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63136 0.00000 0.00001 0.00000 0.00001 2.63137 R20 2.03925 0.00000 0.00000 0.00001 0.00001 2.03926 R21 2.08652 0.00000 -0.00001 0.00000 0.00000 2.08652 R22 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R23 2.69516 0.00000 0.00003 -0.00002 0.00001 2.69517 R24 2.69882 0.00000 -0.00001 0.00002 0.00001 2.69883 A1 2.10790 0.00000 0.00000 0.00000 0.00000 2.10790 A2 2.06883 0.00000 0.00000 0.00001 0.00001 2.06884 A3 2.10606 0.00000 -0.00001 -0.00001 -0.00001 2.10605 A4 2.10558 0.00000 0.00000 0.00000 0.00000 2.10558 A5 2.06843 0.00000 0.00000 0.00001 0.00001 2.06844 A6 2.10901 0.00000 0.00000 0.00000 -0.00001 2.10900 A7 2.10569 0.00000 0.00000 0.00001 0.00001 2.10570 A8 2.10543 0.00000 -0.00001 -0.00001 -0.00001 2.10542 A9 2.06993 0.00000 0.00000 0.00000 0.00000 2.06994 A10 1.95581 0.00000 0.00002 0.00000 0.00001 1.95583 A11 1.89580 0.00000 0.00000 0.00000 -0.00001 1.89579 A12 1.93217 0.00000 0.00000 -0.00001 -0.00001 1.93216 A13 1.90897 0.00000 -0.00002 0.00002 0.00000 1.90897 A14 1.91660 0.00000 0.00001 0.00000 0.00001 1.91661 A15 1.85131 0.00000 0.00000 -0.00001 -0.00001 1.85130 A16 1.95600 0.00000 0.00000 0.00000 0.00000 1.95600 A17 1.91555 0.00000 -0.00002 0.00001 -0.00001 1.91554 A18 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A19 1.93273 0.00000 -0.00001 0.00000 -0.00001 1.93273 A20 1.88854 0.00000 0.00001 -0.00001 0.00000 1.88854 A21 1.85135 0.00000 0.00000 0.00000 0.00000 1.85135 A22 2.10330 0.00000 0.00001 0.00000 0.00001 2.10331 A23 2.10707 0.00000 -0.00001 0.00000 -0.00001 2.10706 A24 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 A25 2.66446 -0.00001 -0.00031 0.00002 -0.00028 2.66417 A26 1.93034 0.00000 0.00002 -0.00001 0.00001 1.93035 A27 2.31272 0.00000 -0.00003 0.00000 -0.00003 2.31269 A28 2.03919 0.00000 0.00001 0.00001 0.00002 2.03921 A29 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A30 2.32591 0.00000 0.00001 -0.00002 -0.00001 2.32590 A31 2.03389 0.00000 -0.00001 0.00002 0.00001 2.03390 A32 1.93631 0.00000 0.00001 0.00001 0.00002 1.93633 A33 1.91144 0.00000 -0.00001 -0.00001 -0.00002 1.91142 A34 1.90981 0.00000 0.00001 0.00000 0.00001 1.90982 A35 1.91650 0.00000 -0.00001 0.00001 0.00000 1.91650 A36 1.91565 0.00000 -0.00002 0.00000 -0.00002 1.91563 A37 1.87303 0.00000 0.00002 -0.00001 0.00001 1.87303 A38 1.81470 0.00000 -0.00001 -0.00001 -0.00002 1.81468 A39 1.81609 0.00000 0.00017 -0.00006 0.00010 1.81620 A40 2.43112 0.00000 0.00006 0.00027 0.00033 2.43146 A41 1.81703 0.00000 0.00000 -0.00002 -0.00002 1.81701 D1 0.23262 0.00000 -0.00001 -0.00002 -0.00002 0.23259 D2 -2.92831 0.00000 0.00000 -0.00001 -0.00001 -2.92833 D3 -2.93875 0.00000 -0.00006 0.00000 -0.00006 -2.93881 D4 0.18351 0.00000 -0.00005 0.00000 -0.00005 0.18345 D5 0.03409 0.00000 -0.00003 0.00001 -0.00002 0.03407 D6 3.09325 0.00000 -0.00006 0.00002 -0.00004 3.09322 D7 -3.07709 0.00000 0.00002 0.00000 0.00002 -3.07707 D8 -0.01793 0.00000 0.00000 0.00001 0.00000 -0.01793 D9 0.03619 0.00000 0.00002 0.00000 0.00002 0.03621 D10 3.10661 0.00000 0.00001 0.00000 0.00001 3.10662 D11 -3.08561 0.00000 0.00001 0.00000 0.00001 -3.08561 D12 -0.01520 0.00000 0.00000 -0.00001 0.00000 -0.01520 D13 -0.51538 0.00000 0.00001 0.00001 0.00002 -0.51536 D14 1.59559 0.00000 0.00000 0.00004 0.00003 1.59563 D15 -2.66156 0.00000 -0.00001 0.00002 0.00001 -2.66155 D16 2.69596 0.00000 0.00002 0.00002 0.00003 2.69600 D17 -1.47625 0.00000 0.00000 0.00004 0.00004 -1.47620 D18 0.54978 0.00000 0.00000 0.00002 0.00002 0.54981 D19 0.72016 0.00000 -0.00005 -0.00001 -0.00007 0.72009 D20 2.87520 0.00000 -0.00007 -0.00001 -0.00008 2.87511 D21 -1.37931 0.00000 -0.00007 -0.00001 -0.00008 -1.37939 D22 -1.38319 0.00000 -0.00005 -0.00002 -0.00007 -1.38326 D23 0.77184 0.00000 -0.00007 -0.00002 -0.00009 0.77176 D24 2.80052 0.00000 -0.00007 -0.00001 -0.00008 2.80044 D25 2.87511 0.00000 -0.00004 -0.00003 -0.00007 2.87504 D26 -1.25303 0.00000 -0.00006 -0.00002 -0.00008 -1.25312 D27 0.77565 0.00000 -0.00006 -0.00002 -0.00008 0.77556 D28 -1.86719 0.00000 0.00022 0.00019 0.00041 -1.86678 D29 0.27240 0.00000 0.00023 0.00019 0.00043 0.27282 D30 2.33843 0.00000 0.00023 0.00020 0.00043 2.33887 D31 -0.51333 0.00000 0.00006 0.00000 0.00006 -0.51327 D32 2.70897 0.00000 0.00009 -0.00001 0.00008 2.70904 D33 -2.65868 0.00000 0.00009 -0.00001 0.00008 -2.65860 D34 0.56361 0.00000 0.00011 -0.00002 0.00010 0.56371 D35 1.60235 0.00000 0.00010 -0.00001 0.00009 1.60243 D36 -1.45854 0.00000 0.00012 -0.00002 0.00010 -1.45844 D37 0.93096 0.00000 -0.00025 -0.00049 -0.00074 0.93022 D38 -3.03877 0.00000 0.00015 -0.00027 -0.00012 -3.03889 D39 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00006 D40 -3.09692 0.00000 -0.00004 0.00001 -0.00003 -3.09695 D41 3.09240 0.00000 -0.00001 -0.00002 -0.00003 3.09237 D42 -0.00442 0.00000 -0.00007 -0.00002 -0.00010 -0.00452 D43 -0.20700 0.00000 0.00003 -0.00008 -0.00005 -0.20705 D44 2.97514 0.00000 0.00006 -0.00005 0.00000 2.97515 D45 2.83030 0.00000 0.00018 0.00036 0.00054 2.83084 D46 0.20699 0.00000 -0.00007 0.00006 -0.00001 0.20699 D47 -0.34772 0.00000 0.00024 0.00036 0.00059 -0.34713 D48 -2.97103 0.00000 -0.00001 0.00006 0.00005 -2.97099 D49 -1.74078 0.00000 -0.00008 0.00013 0.00005 -1.74073 D50 2.41215 0.00000 -0.00008 0.00012 0.00003 2.41218 D51 0.33078 0.00000 -0.00007 0.00012 0.00005 0.33083 D52 -0.57206 0.00000 -0.00036 -0.00033 -0.00069 -0.57275 D53 1.74115 0.00000 0.00009 -0.00013 -0.00004 1.74110 D54 1.55661 0.00000 -0.00035 -0.00032 -0.00068 1.55593 D55 -2.41337 0.00000 0.00009 -0.00012 -0.00002 -2.41340 D56 -2.64467 0.00000 -0.00036 -0.00032 -0.00068 -2.64535 D57 -0.33147 0.00000 0.00008 -0.00011 -0.00003 -0.33150 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.991712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4675 -DE/DX = 0.0 ! ! R2 R(1,6) 1.345 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1023 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.096 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0882 -DE/DX = 0.0 ! ! R15 R(10,21) 2.6558 -DE/DX = 0.0 ! ! R16 R(15,16) 1.3299 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3911 -DE/DX = 0.0 ! ! R18 R(15,22) 1.0784 -DE/DX = 0.0 ! ! R19 R(16,21) 1.3925 -DE/DX = 0.0 ! ! R20 R(16,23) 1.0791 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1041 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4262 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4282 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7739 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5353 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6685 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.641 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5124 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6469 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6323 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.5985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.0599 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.6213 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.7054 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3758 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.8133 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.072 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.0703 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7528 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.8099 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.7375 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2054 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.0744 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5102 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7262 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5993 -DE/DX = 0.0 ! ! A25 A(4,10,21) 152.6621 -DE/DX = 0.0 ! ! A26 A(16,15,20) 110.6003 -DE/DX = 0.0 ! ! A27 A(16,15,22) 132.5093 -DE/DX = 0.0 ! ! A28 A(20,15,22) 116.837 -DE/DX = 0.0 ! ! A29 A(15,16,21) 110.1583 -DE/DX = 0.0 ! ! A30 A(15,16,23) 133.2647 -DE/DX = 0.0 ! ! A31 A(21,16,23) 116.5331 -DE/DX = 0.0 ! ! A32 A(18,17,19) 110.9425 -DE/DX = 0.0 ! ! A33 A(18,17,20) 109.5174 -DE/DX = 0.0 ! ! A34 A(18,17,21) 109.424 -DE/DX = 0.0 ! ! A35 A(19,17,20) 109.8074 -DE/DX = 0.0 ! ! A36 A(19,17,21) 109.7589 -DE/DX = 0.0 ! ! A37 A(20,17,21) 107.3165 -DE/DX = 0.0 ! ! A38 A(15,20,17) 103.9746 -DE/DX = 0.0 ! ! A39 A(10,21,16) 104.0545 -DE/DX = 0.0 ! ! A40 A(10,21,17) 139.2932 -DE/DX = 0.0 ! ! A41 A(16,21,17) 104.108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.3279 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.78 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -168.3781 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.5141 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9533 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.2302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.3042 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.0273 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.0737 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9955 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.7926 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.8707 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -29.5293 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 91.4208 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -152.4964 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 154.4672 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -84.5827 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 31.5002 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 41.2619 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 164.7366 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -79.0286 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -79.2512 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 44.2234 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 160.4582 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 164.7318 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -71.7936 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 44.4413 -DE/DX = 0.0 ! ! D28 D(3,4,10,21) -106.9823 -DE/DX = 0.0 ! ! D29 D(5,4,10,21) 15.6072 -DE/DX = 0.0 ! ! D30 D(13,4,10,21) 133.9824 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.4118 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 155.2123 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -152.3313 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 32.2927 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 91.8076 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -83.5683 -DE/DX = 0.0 ! ! D37 D(4,10,21,16) 53.3398 -DE/DX = 0.0 ! ! D38 D(4,10,21,17) -174.1088 -DE/DX = 0.0 ! ! D39 D(20,15,16,21) -0.0058 -DE/DX = 0.0 ! ! D40 D(20,15,16,23) -177.4407 -DE/DX = 0.0 ! ! D41 D(22,15,16,21) 177.1814 -DE/DX = 0.0 ! ! D42 D(22,15,16,23) -0.2534 -DE/DX = 0.0 ! ! D43 D(16,15,20,17) -11.8602 -DE/DX = 0.0 ! ! D44 D(22,15,20,17) 170.4633 -DE/DX = 0.0 ! ! D45 D(15,16,21,10) 162.1644 -DE/DX = 0.0 ! ! D46 D(15,16,21,17) 11.8599 -DE/DX = 0.0 ! ! D47 D(23,16,21,10) -19.9232 -DE/DX = 0.0 ! ! D48 D(23,16,21,17) -170.2277 -DE/DX = 0.0 ! ! D49 D(18,17,20,15) -99.7393 -DE/DX = 0.0 ! ! D50 D(19,17,20,15) 138.2058 -DE/DX = 0.0 ! ! D51 D(21,17,20,15) 18.9524 -DE/DX = 0.0 ! ! D52 D(18,17,21,10) -32.7765 -DE/DX = 0.0 ! ! D53 D(18,17,21,16) 99.7603 -DE/DX = 0.0 ! ! D54 D(19,17,21,10) 89.187 -DE/DX = 0.0 ! ! D55 D(19,17,21,16) -138.2762 -DE/DX = 0.0 ! ! D56 D(20,17,21,10) -151.5284 -DE/DX = 0.0 ! ! D57 D(20,17,21,16) -18.9916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386453 1.317183 -0.066686 2 6 0 -2.653835 0.700960 1.238077 3 6 0 -2.395031 -0.600659 1.446432 4 6 0 -1.779438 -1.448075 0.356328 5 6 0 -2.164903 -0.951160 -1.050043 6 6 0 -2.134484 0.557723 -1.147728 7 1 0 -2.424225 2.401678 -0.146865 8 1 0 -3.048424 1.325665 2.036206 9 1 0 -2.562828 -1.049836 2.423100 10 1 0 -0.682951 -1.420659 0.466088 11 1 0 -1.501367 -1.401859 -1.796909 12 1 0 -1.980590 1.013537 -2.123834 13 1 0 -2.069892 -2.499134 0.471713 14 1 0 -3.184015 -1.292470 -1.301042 15 6 0 2.859034 1.290229 -0.342099 16 6 0 1.646542 0.744131 -0.355797 17 6 0 3.110020 -0.877678 0.063703 18 1 0 3.186632 -1.075445 1.147283 19 1 0 3.497821 -1.719919 -0.515646 20 8 0 3.838276 0.305830 -0.257313 21 8 0 1.744080 -0.642878 -0.280821 22 1 0 3.199744 2.310227 -0.422151 23 1 0 0.652107 1.153249 -0.446513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467525 0.000000 3 C 2.442891 1.343355 0.000000 4 C 2.862526 2.482016 1.511752 0.000000 5 C 2.482227 2.864271 2.531442 1.540580 0.000000 6 C 1.344960 2.445875 2.852963 2.532087 1.512348 7 H 1.088111 2.205272 3.399040 3.935676 3.482025 8 H 2.204639 1.087643 2.117895 3.482233 3.935667 9 H 3.439901 2.116093 1.088024 2.245850 3.497257 10 H 3.268263 2.996935 2.136514 1.102308 2.171465 11 H 3.342190 3.867967 3.458297 2.171610 1.096001 12 H 2.118675 3.442878 3.940075 3.500171 2.246560 13 H 3.867087 3.341991 2.158703 1.096541 2.172785 14 H 2.995000 3.271388 2.941039 2.178055 1.103668 15 C 5.252781 5.765060 5.863404 5.431531 5.546616 16 C 4.083750 4.586452 4.625019 4.129192 4.228841 17 C 5.919934 6.090425 5.682804 4.931306 5.391719 18 H 6.185277 6.105318 5.609801 5.042451 5.786415 19 H 6.637034 6.839523 6.310958 5.355716 5.739600 20 O 6.309233 6.673816 6.525227 5.917047 6.184383 21 O 4.577006 4.842995 4.485245 3.670078 3.995858 22 H 5.684900 6.293686 6.577718 6.286741 6.309542 23 H 3.066593 3.737869 3.993055 3.650185 3.567678 6 7 8 9 10 6 C 0.000000 7 H 2.117981 0.000000 8 H 3.400361 2.512614 0.000000 9 H 3.939357 4.305448 2.455299 0.000000 10 H 2.936894 4.244762 3.950067 2.738858 0.000000 11 H 2.159221 4.247493 4.952327 4.365673 2.406515 12 H 1.088225 2.456044 4.306231 5.027039 3.783764 13 H 3.459933 4.952388 4.246675 2.480194 1.756914 14 H 2.132659 3.944126 4.243847 3.783382 3.065045 15 C 5.110854 5.402431 6.368332 6.520645 4.532961 16 C 3.867565 4.400256 5.301185 5.353446 3.284562 17 C 5.570706 6.436332 6.831684 6.146348 3.852709 18 H 6.020680 6.726582 6.740284 5.889367 3.944220 19 H 6.108195 7.224554 7.657731 6.768803 4.304905 20 O 6.044018 6.604823 7.329865 7.070826 4.893421 21 O 4.151654 5.163528 5.675549 5.101593 2.655804 22 H 5.661424 5.631445 6.786198 7.252083 5.457453 23 H 2.934527 3.333494 4.459546 4.839842 3.039773 11 12 13 14 15 11 H 0.000000 12 H 2.484084 0.000000 13 H 2.583386 4.368490 0.000000 14 H 1.757599 2.728165 2.416603 0.000000 15 C 5.326998 5.164601 6.270238 6.641412 0.000000 16 C 4.073255 4.044084 5.001542 5.326866 1.329868 17 C 5.000153 5.854598 5.443076 6.453638 2.219795 18 H 5.545462 6.462525 5.487652 6.828362 2.814603 19 H 5.170559 6.330169 5.708019 6.741401 3.082071 20 O 5.813635 6.151744 6.580711 7.277122 1.391095 21 O 3.661626 4.473653 4.307943 5.074341 2.232439 22 H 6.145729 5.604729 7.190133 7.382699 1.078372 23 H 3.604108 3.124743 4.646754 4.628995 2.213638 16 17 18 19 20 16 C 0.000000 17 C 2.224412 0.000000 18 H 2.818152 1.104141 0.000000 19 H 3.086151 1.093346 1.810391 0.000000 20 O 2.237299 1.426219 2.074958 2.070340 0.000000 21 O 1.392454 1.428153 2.075464 2.071417 2.299187 22 H 2.206694 3.225963 3.731764 4.042235 2.110095 23 H 1.079123 3.228980 3.732435 4.044497 3.302360 21 22 23 21 O 0.000000 22 H 3.295415 0.000000 23 H 2.108537 2.798150 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 -2.358574 1.421626 0.046789 2 6 0 -2.749605 0.595217 1.194732 3 6 0 -2.553251 -0.733632 1.180227 4 6 0 -1.882893 -1.400726 0.000820 5 6 0 -2.138341 -0.641790 -1.315291 6 6 0 -2.048159 0.856910 -1.133743 7 1 0 -2.352379 2.503471 0.163227 8 1 0 -3.184353 1.085111 2.063043 9 1 0 -2.813306 -1.341916 2.044032 10 1 0 -0.798255 -1.446450 0.192010 11 1 0 -1.433700 -0.982887 -2.082333 12 1 0 -1.801769 1.472287 -1.996782 13 1 0 -2.217720 -2.440162 -0.098512 14 1 0 -3.145552 -0.882936 -1.696681 15 6 0 2.888172 1.190977 0.147611 16 6 0 1.662431 0.715423 -0.052278 17 6 0 3.031161 -1.024112 0.168188 18 1 0 3.014819 -1.416325 1.200190 19 1 0 3.434300 -1.766641 -0.525739 20 8 0 3.823018 0.161162 0.121395 21 8 0 1.705736 -0.665635 -0.224702 22 1 0 3.269195 2.191131 0.279527 23 1 0 0.693040 1.181750 -0.137874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0910105 0.4690929 0.4463642 ********************************************************************** 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 -- -19.17626 -19.17458 -10.29149 -10.23153 -10.22947 Alpha occ. eigenvalues -- -10.18434 -10.18375 -10.18250 -10.18206 -10.18064 Alpha occ. eigenvalues -- -10.17898 -1.10726 -1.01133 -0.83070 -0.76663 Alpha occ. eigenvalues -- -0.73554 -0.73460 -0.64755 -0.61243 -0.60968 Alpha occ. eigenvalues -- -0.58356 -0.53634 -0.50387 -0.50127 -0.48206 Alpha occ. eigenvalues -- -0.44817 -0.43924 -0.43626 -0.41505 -0.41069 Alpha occ. eigenvalues -- -0.38718 -0.38515 -0.36699 -0.36168 -0.34964 Alpha occ. eigenvalues -- -0.33502 -0.32814 -0.31313 -0.30142 -0.20697 Alpha occ. eigenvalues -- -0.19410 Alpha virt. eigenvalues -- -0.01919 0.04088 0.08523 0.09532 0.11687 Alpha virt. eigenvalues -- 0.12149 0.13157 0.13877 0.14373 0.14421 Alpha virt. eigenvalues -- 0.16265 0.16725 0.16804 0.17433 0.18063 Alpha virt. eigenvalues -- 0.19357 0.19886 0.22528 0.23893 0.25826 Alpha virt. eigenvalues -- 0.26950 0.32880 0.34031 0.39332 0.41035 Alpha virt. eigenvalues -- 0.47963 0.48680 0.48857 0.51773 0.52608 Alpha virt. eigenvalues -- 0.54103 0.54370 0.55147 0.57472 0.58323 Alpha virt. eigenvalues -- 0.58921 0.59564 0.61593 0.62078 0.63519 Alpha virt. eigenvalues -- 0.64562 0.65342 0.65562 0.67312 0.69124 Alpha virt. eigenvalues -- 0.72494 0.73115 0.74006 0.76839 0.80715 Alpha virt. eigenvalues -- 0.82670 0.83662 0.84420 0.85260 0.85550 Alpha virt. eigenvalues -- 0.86010 0.87580 0.89250 0.91127 0.91805 Alpha virt. eigenvalues -- 0.93412 0.94690 0.95887 0.96442 1.00289 Alpha virt. eigenvalues -- 1.03214 1.05635 1.05959 1.06335 1.07569 Alpha virt. eigenvalues -- 1.10661 1.15086 1.16753 1.21081 1.23687 Alpha virt. eigenvalues -- 1.28963 1.29793 1.35155 1.38557 1.40419 Alpha virt. eigenvalues -- 1.40905 1.44518 1.46470 1.50874 1.51583 Alpha virt. eigenvalues -- 1.52491 1.57613 1.58623 1.59647 1.68917 Alpha virt. eigenvalues -- 1.71137 1.72221 1.72708 1.85255 1.86018 Alpha virt. eigenvalues -- 1.86647 1.90299 1.91564 1.93702 1.93785 Alpha virt. eigenvalues -- 1.94746 1.98194 1.99687 2.00693 2.03931 Alpha virt. eigenvalues -- 2.05635 2.07503 2.14410 2.18371 2.18757 Alpha virt. eigenvalues -- 2.19302 2.23186 2.23796 2.24920 2.27162 Alpha virt. eigenvalues -- 2.33012 2.38068 2.38170 2.39697 2.42263 Alpha virt. eigenvalues -- 2.51751 2.52215 2.53206 2.55833 2.56409 Alpha virt. eigenvalues -- 2.60936 2.67929 2.68939 2.71327 2.71633 Alpha virt. eigenvalues -- 2.73693 2.74167 2.87216 2.91294 2.94529 Alpha virt. eigenvalues -- 3.10520 3.17428 3.91772 4.03567 4.11132 Alpha virt. eigenvalues -- 4.15176 4.18611 4.19738 4.30522 4.35213 Alpha virt. eigenvalues -- 4.39515 4.40760 4.60737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17626 -19.17458 -10.29149 -10.23153 -10.22947 1 1 C 1S 0.00000 0.00000 0.00001 0.00001 0.00006 2 2S -0.00001 0.00001 0.00002 0.00002 0.00008 3 2PX -0.00001 0.00001 0.00002 0.00001 0.00007 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00023 -0.00002 -0.00005 -0.00016 -0.00036 7 3PX 0.00000 -0.00001 -0.00004 -0.00003 -0.00011 8 3PY -0.00012 0.00000 -0.00001 0.00009 0.00010 9 3PZ -0.00008 -0.00001 -0.00004 0.00001 -0.00010 10 4XX -0.00001 0.00001 0.00002 0.00001 0.00007 11 4YY 0.00000 0.00001 0.00002 0.00000 0.00005 12 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 17 2S 0.00003 0.00000 0.00000 -0.00001 -0.00002 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00001 0.00000 0.00000 0.00000 0.00001 21 3S -0.00035 0.00000 -0.00006 0.00014 0.00017 22 3PX -0.00004 0.00001 0.00002 0.00004 0.00011 23 3PY 0.00019 0.00000 0.00007 -0.00004 0.00003 24 3PZ 0.00011 -0.00001 -0.00001 -0.00007 -0.00016 25 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 32 2S -0.00003 0.00000 -0.00001 0.00001 0.00001 33 2PX -0.00003 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 35 2PZ 0.00001 0.00000 0.00001 0.00000 0.00001 36 3S 0.00026 0.00000 0.00005 -0.00015 -0.00014 37 3PX -0.00007 0.00000 -0.00003 -0.00003 -0.00006 38 3PY 0.00024 0.00000 0.00009 -0.00005 0.00006 39 3PZ -0.00006 0.00000 -0.00001 0.00007 0.00008 40 4XX -0.00004 0.00000 -0.00001 0.00000 0.00000 41 4YY -0.00002 0.00000 -0.00001 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00004 0.00000 -0.00002 0.00000 0.00000 47 2S -0.00013 0.00000 -0.00004 0.00000 -0.00001 48 2PX -0.00007 0.00000 -0.00002 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 2PZ -0.00004 0.00000 -0.00001 0.00000 0.00000 51 3S 0.00105 0.00003 0.00029 -0.00003 0.00008 52 3PX 0.00061 0.00002 0.00015 -0.00008 -0.00005 53 3PY -0.00010 0.00000 -0.00004 0.00010 0.00004 54 3PZ 0.00027 0.00001 0.00011 0.00000 0.00013 55 4XX -0.00007 0.00000 -0.00002 0.00001 0.00000 56 4YY -0.00010 0.00000 -0.00002 0.00000 0.00000 57 4ZZ -0.00009 0.00000 -0.00002 0.00001 0.00000 58 4XY 0.00001 0.00000 0.00000 -0.00001 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00000 0.00001 61 5 C 1S -0.00001 0.00000 -0.00001 0.00000 -0.00001 62 2S -0.00002 0.00000 -0.00002 0.00001 -0.00002 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00001 0.00000 0.00000 0.00000 0.00001 65 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00012 0.00003 0.00011 -0.00013 0.00018 67 3PX -0.00012 0.00000 0.00001 0.00003 0.00010 68 3PY -0.00007 0.00001 -0.00002 -0.00004 0.00000 69 3PZ 0.00009 0.00000 0.00004 -0.00004 0.00004 70 4XX -0.00001 0.00000 -0.00001 0.00000 -0.00001 71 4YY -0.00002 0.00000 -0.00001 0.00000 -0.00001 72 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00007 77 2S 0.00000 0.00001 0.00002 -0.00001 0.00009 78 2PX -0.00002 0.00001 0.00001 0.00000 0.00007 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.00004 81 3S -0.00006 -0.00005 -0.00012 0.00016 -0.00037 82 3PX 0.00011 -0.00001 -0.00003 -0.00001 -0.00019 83 3PY -0.00001 0.00001 -0.00001 -0.00007 -0.00003 84 3PZ -0.00015 -0.00001 -0.00005 0.00006 -0.00007 85 4XX -0.00001 0.00001 0.00002 -0.00001 0.00006 86 4YY -0.00001 0.00001 0.00002 0.00000 0.00006 87 4ZZ -0.00002 0.00001 0.00001 -0.00001 0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00002 92 2S 0.00002 0.00000 0.00001 -0.00002 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00006 0.00000 0.00000 0.00002 0.00006 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00003 0.00000 0.00002 -0.00002 0.00000 97 10 H 1S 0.00014 0.00000 0.00004 -0.00003 0.00000 98 2S -0.00120 -0.00004 -0.00034 0.00015 -0.00002 99 11 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00000 0.00000 -0.00002 -0.00001 -0.00002 101 12 H 1S -0.00001 0.00000 0.00001 0.00000 0.00003 102 2S -0.00006 0.00000 0.00000 0.00002 0.00005 103 13 H 1S -0.00004 0.00000 -0.00001 0.00001 0.00000 104 2S -0.00004 0.00000 -0.00002 0.00004 0.00002 105 14 H 1S -0.00002 0.00000 0.00000 0.00001 0.00001 106 2S -0.00001 0.00000 0.00000 0.00001 0.00000 107 15 C 1S -0.00001 0.00000 -0.00010 0.96744 -0.22275 108 2S 0.00002 0.00028 -0.00034 0.04760 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0.00633 88 4XY 0.00465 89 4XZ 0.00496 90 4YZ 0.01318 91 7 H 1S 0.53335 92 2S 0.34376 93 8 H 1S 0.53335 94 2S 0.34397 95 9 H 1S 0.53238 96 2S 0.34125 97 10 H 1S 0.52214 98 2S 0.30181 99 11 H 1S 0.52981 100 2S 0.32354 101 12 H 1S 0.53199 102 2S 0.33983 103 13 H 1S 0.53052 104 2S 0.33187 105 14 H 1S 0.52597 106 2S 0.32605 107 15 C 1S 1.99166 108 2S 0.70750 109 2PX 0.69932 110 2PY 0.68986 111 2PZ 0.65011 112 3S 0.45116 113 3PX 0.13067 114 3PY 0.15209 115 3PZ 0.43788 116 4XX 0.00216 117 4YY 0.01797 118 4ZZ -0.02574 119 4XY 0.02196 120 4XZ 0.01255 121 4YZ 0.00559 122 16 C 1S 1.99168 123 2S 0.70862 124 2PX 0.80401 125 2PY 0.59400 126 2PZ 0.63877 127 3S 0.45821 128 3PX 0.18852 129 3PY 0.09862 130 3PZ 0.42794 131 4XX 0.01719 132 4YY 0.00843 133 4ZZ -0.02507 134 4XY 0.01617 135 4XZ 0.00541 136 4YZ 0.01191 137 17 C 1S 1.99194 138 2S 0.71042 139 2PX 0.55856 140 2PY 0.65374 141 2PZ 0.77138 142 3S 0.45687 143 3PX 0.11798 144 3PY 0.17170 145 3PZ 0.29051 146 4XX 0.00478 147 4YY 0.00728 148 4ZZ 0.00846 149 4XY 0.02224 150 4XZ 0.01335 151 4YZ 0.01870 152 18 H 1S 0.53984 153 2S 0.32651 154 19 H 1S 0.53992 155 2S 0.30290 156 20 O 1S 1.99238 157 2S 0.90219 158 2PX 0.97259 159 2PY 0.80160 160 2PZ 1.13644 161 3S 1.00081 162 3PX 0.57421 163 3PY 0.38449 164 3PZ 0.69360 165 4XX -0.00189 166 4YY 0.01083 167 4ZZ -0.01454 168 4XY 0.01277 169 4XZ 0.00458 170 4YZ 0.00386 171 21 O 1S 1.99235 172 2S 0.90150 173 2PX 0.91985 174 2PY 0.87336 175 2PZ 1.11727 176 3S 1.00451 177 3PX 0.50856 178 3PY 0.46609 179 3PZ 0.67625 180 4XX 0.00522 181 4YY 0.00876 182 4ZZ -0.01335 183 4XY 0.00546 184 4XZ 0.00436 185 4YZ 0.00551 186 22 H 1S 0.52729 187 2S 0.30916 188 23 H 1S 0.52231 189 2S 0.30216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841006 0.434472 -0.031941 -0.026706 -0.035654 0.655694 2 C 0.434472 4.829797 0.665721 -0.036654 -0.027148 -0.033616 3 C -0.031941 0.665721 4.929768 0.369010 -0.028426 -0.038667 4 C -0.026706 -0.036654 0.369010 5.062068 0.371374 -0.027803 5 C -0.035654 -0.027148 -0.028426 0.371374 5.026842 0.373793 6 C 0.655694 -0.033616 -0.038667 -0.027803 0.373793 4.939935 7 H 0.361383 -0.047351 0.005827 -0.000087 0.006398 -0.051141 8 H -0.048366 0.361912 -0.049385 0.006349 -0.000096 0.005814 9 H 0.005157 -0.036558 0.360943 -0.050565 0.003869 0.000270 10 H 0.003064 -0.006636 -0.037515 0.355408 -0.034065 0.000481 11 H 0.003000 0.000784 0.003713 -0.032247 0.365413 -0.028869 12 H -0.037569 0.005027 0.000257 0.003768 -0.050274 0.361530 13 H 0.000751 0.003247 -0.029820 0.362212 -0.033372 0.003830 14 H -0.006969 0.003671 0.001460 -0.036941 0.360510 -0.042325 15 C 0.000026 0.000000 0.000000 -0.000012 0.000007 0.000036 16 C -0.002661 0.000140 0.000284 0.000136 0.000326 -0.003977 17 C -0.000001 -0.000001 0.000000 0.000038 0.000001 -0.000007 18 H 0.000000 0.000000 0.000000 0.000016 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 21 O -0.000035 0.000020 0.000009 -0.003540 0.000104 -0.000014 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.008500 -0.000354 -0.000704 0.000510 -0.000884 0.011449 7 8 9 10 11 12 1 C 0.361383 -0.048366 0.005157 0.003064 0.003000 -0.037569 2 C -0.047351 0.361912 -0.036558 -0.006636 0.000784 0.005027 3 C 0.005827 -0.049385 0.360943 -0.037515 0.003713 0.000257 4 C -0.000087 0.006349 -0.050565 0.355408 -0.032247 0.003768 5 C 0.006398 -0.000096 0.003869 -0.034065 0.365413 -0.050274 6 C -0.051141 0.005814 0.000270 0.000481 -0.028869 0.361530 7 H 0.615504 -0.005115 -0.000168 0.000006 -0.000147 -0.007940 8 H -0.005115 0.614709 -0.008040 -0.000163 0.000009 -0.000165 9 H -0.000168 -0.008040 0.600824 0.002246 -0.000139 0.000013 10 H 0.000006 -0.000163 0.002246 0.563208 -0.006846 0.000018 11 H -0.000147 0.000009 -0.000139 -0.006846 0.589882 -0.003982 12 H -0.007940 -0.000165 0.000013 0.000018 -0.003982 0.598808 13 H 0.000009 -0.000149 -0.004241 -0.034249 0.000121 -0.000139 14 H -0.000180 0.000005 0.000021 0.006144 -0.037532 0.002381 15 C -0.000001 0.000000 0.000000 0.000091 0.000001 0.000001 16 C -0.000022 -0.000003 0.000000 -0.000719 0.000155 0.000007 17 C 0.000000 0.000000 0.000000 -0.000119 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000072 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000037 -0.000001 0.000000 20 O 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000 21 O 0.000000 0.000000 -0.000001 0.012792 0.000307 -0.000004 22 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 23 H 0.000128 0.000010 0.000000 0.000830 -0.000273 0.000082 13 14 15 16 17 18 1 C 0.000751 -0.006969 0.000026 -0.002661 -0.000001 0.000000 2 C 0.003247 0.003671 0.000000 0.000140 -0.000001 0.000000 3 C -0.029820 0.001460 0.000000 0.000284 0.000000 0.000000 4 C 0.362212 -0.036941 -0.000012 0.000136 0.000038 0.000016 5 C -0.033372 0.360510 0.000007 0.000326 0.000001 0.000000 6 C 0.003830 -0.042325 0.000036 -0.003977 -0.000007 0.000000 7 H 0.000009 -0.000180 -0.000001 -0.000022 0.000000 0.000000 8 H -0.000149 0.000005 0.000000 -0.000003 0.000000 0.000000 9 H -0.004241 0.000021 0.000000 0.000000 0.000000 0.000000 10 H -0.034249 0.006144 0.000091 -0.000719 -0.000119 -0.000072 11 H 0.000121 -0.037532 0.000001 0.000155 0.000000 0.000001 12 H -0.000139 0.002381 0.000001 0.000007 0.000000 0.000000 13 H 0.601427 -0.007259 0.000000 -0.000004 -0.000001 0.000000 14 H -0.007259 0.608985 0.000000 -0.000014 0.000000 0.000000 15 C 0.000000 0.000000 4.824736 0.632059 -0.060187 0.007563 16 C -0.000004 -0.000014 0.632059 4.858578 -0.060213 0.007585 17 C -0.000001 0.000000 -0.060187 -0.060213 4.657759 0.351862 18 H 0.000000 0.000000 0.007563 0.007585 0.351862 0.675672 19 H 0.000000 0.000000 0.004571 0.004525 0.370187 -0.067000 20 O 0.000000 0.000000 0.245839 -0.044213 0.264309 -0.054605 21 O 0.000030 0.000001 -0.043791 0.241744 0.261715 -0.054601 22 H 0.000000 0.000000 0.372910 -0.041908 0.006460 -0.000041 23 H 0.000001 0.000061 -0.039110 0.352598 0.006115 -0.000024 19 20 21 22 23 1 C 0.000000 0.000000 -0.000035 -0.000001 0.008500 2 C 0.000000 0.000000 0.000020 0.000000 -0.000354 3 C 0.000000 0.000000 0.000009 0.000000 -0.000704 4 C -0.000006 -0.000001 -0.003540 0.000000 0.000510 5 C 0.000000 0.000000 0.000104 0.000000 -0.000884 6 C 0.000000 0.000000 -0.000014 -0.000001 0.011449 7 H 0.000000 0.000000 0.000000 0.000000 0.000128 8 H 0.000000 0.000000 0.000000 0.000000 0.000010 9 H 0.000000 0.000000 -0.000001 0.000000 0.000000 10 H 0.000037 0.000014 0.012792 -0.000002 0.000830 11 H -0.000001 0.000000 0.000307 0.000000 -0.000273 12 H 0.000000 0.000000 -0.000004 0.000000 0.000082 13 H 0.000000 0.000000 0.000030 0.000000 0.000001 14 H 0.000000 0.000000 0.000001 0.000000 0.000061 15 C 0.004571 0.245839 -0.043791 0.372910 -0.039110 16 C 0.004525 -0.044213 0.241744 -0.041908 0.352598 17 C 0.370187 0.264309 0.261715 0.006460 0.006115 18 H -0.067000 -0.054605 -0.054601 -0.000041 -0.000024 19 H 0.594695 -0.031986 -0.031818 -0.000200 -0.000194 20 O -0.031986 8.169869 -0.042742 -0.035039 0.002468 21 O -0.031818 -0.042742 8.168097 0.002687 -0.035239 22 H -0.000200 -0.035039 0.002687 0.530763 0.000818 23 H -0.000194 0.002468 -0.035239 0.000818 0.517683 Mulliken charges: 1 1 C -0.123151 2 C -0.116473 3 C -0.120534 4 C -0.316328 5 C -0.298720 6 C -0.126412 7 H 0.122895 8 H 0.122675 9 H 0.126370 10 H 0.176047 11 H 0.146650 12 H 0.128181 13 H 0.137607 14 H 0.147981 15 C 0.055260 16 C 0.055595 17 C 0.202082 18 H 0.133643 19 H 0.157189 20 O -0.473913 21 O -0.475722 22 H 0.163553 23 H 0.175526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000256 2 C 0.006201 3 C 0.005836 4 C -0.002674 5 C -0.004088 6 C 0.001769 15 C 0.218813 16 C 0.231120 17 C 0.492913 20 O -0.473913 21 O -0.475722 Electronic spatial extent (au): = 2563.5203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3083 Y= 0.1035 Z= 0.1668 Tot= 0.3655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9055 YY= -58.4187 ZZ= -64.2906 XY= -0.6910 XZ= 0.1798 YZ= -0.0581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7006 YY= 5.7862 ZZ= -0.0856 XY= -0.6910 XZ= 0.1798 YZ= -0.0581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8529 YYY= 2.8503 ZZZ= -1.0247 XYY= 18.0647 XXY= -8.8850 XXZ= 4.8423 XZZ= 1.1596 YZZ= -2.4816 YYZ= 2.1543 XYZ= -0.2507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2756.3094 YYYY= -460.6828 ZZZZ= -332.2513 XXXY= -17.3815 XXXZ= -11.3952 YYYX= 4.5561 YYYZ= 3.5513 ZZZX= -6.9129 ZZZY= -3.2709 XXYY= -439.4987 XXZZ= -469.4361 YYZZ= -134.9199 XXYZ= 11.9351 YYXZ= -2.8708 ZZXY= -6.8832 N-N= 5.707901406544D+02 E-N=-2.306457353741D+03 KE= 4.958528757232D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176259 29.026469 2 O -19.174578 29.027018 3 O -10.291487 15.888541 4 O -10.231534 15.877698 5 O -10.229467 15.883775 6 O -10.184345 15.877766 7 O -10.183753 15.885477 8 O -10.182501 15.883297 9 O -10.182063 15.878925 10 O -10.180636 15.885551 11 O -10.178985 15.882556 12 O -1.107261 2.290018 13 O -1.011327 2.787502 14 O -0.830696 1.423166 15 O -0.766630 1.766784 16 O -0.735537 1.570232 17 O -0.734599 1.478601 18 O -0.647551 1.930927 19 O -0.612431 1.435624 20 O -0.609685 1.755941 21 O -0.583564 1.404433 22 O -0.536336 1.341369 23 O -0.503871 1.277075 24 O -0.501265 0.934959 25 O -0.482061 1.220437 26 O -0.448166 1.615011 27 O -0.439242 1.684745 28 O -0.436264 1.086170 29 O -0.415045 1.375140 30 O -0.410693 1.204309 31 O -0.387182 1.970651 32 O -0.385150 1.218112 33 O -0.366988 2.162056 34 O -0.361677 1.378247 35 O -0.349638 1.377965 36 O -0.335017 2.317761 37 O -0.328139 1.385654 38 O -0.313135 1.338124 39 O -0.301420 1.043812 40 O -0.206969 1.190851 41 O -0.194097 1.963688 42 V -0.019188 1.275105 43 V 0.040877 1.643979 44 V 0.085230 1.301400 45 V 0.095323 0.976801 46 V 0.116872 1.509916 47 V 0.121491 1.360642 48 V 0.131571 1.496056 49 V 0.138774 1.033013 50 V 0.143734 1.156083 51 V 0.144214 1.337350 52 V 0.162655 1.240655 53 V 0.167253 1.202270 54 V 0.168040 1.295626 55 V 0.174329 1.231639 56 V 0.180634 1.566944 57 V 0.193573 1.412514 58 V 0.198860 1.950549 59 V 0.225277 1.348586 60 V 0.238935 1.453526 61 V 0.258256 1.651494 62 V 0.269501 1.475182 63 V 0.328797 1.749788 64 V 0.340309 1.427356 65 V 0.393324 2.418770 66 V 0.410346 1.835855 67 V 0.479628 1.724183 68 V 0.486798 1.703501 69 V 0.488565 1.576843 70 V 0.517726 2.258429 71 V 0.526078 2.099902 72 V 0.541029 2.083932 73 V 0.543699 2.500043 74 V 0.551470 1.845532 75 V 0.574723 1.999036 76 V 0.583229 1.995848 77 V 0.589206 2.098854 78 V 0.595643 2.298077 79 V 0.615932 2.383898 80 V 0.620777 2.238171 81 V 0.635190 2.161768 82 V 0.645620 2.395731 83 V 0.653418 2.096371 84 V 0.655619 2.210466 85 V 0.673120 2.149531 86 V 0.691238 2.158625 87 V 0.724937 2.270752 88 V 0.731155 2.072939 89 V 0.740059 2.246577 90 V 0.768390 2.508247 91 V 0.807147 2.629635 92 V 0.826699 2.625119 93 V 0.836616 2.607202 94 V 0.844200 2.687572 95 V 0.852596 2.685849 96 V 0.855503 2.729715 97 V 0.860097 2.668054 98 V 0.875798 2.632768 99 V 0.892504 2.659638 100 V 0.911273 2.653005 101 V 0.918048 2.626730 102 V 0.934116 2.603872 103 V 0.946903 2.644344 104 V 0.958870 2.701392 105 V 0.964423 3.276802 106 V 1.002889 2.496511 107 V 1.032143 2.377924 108 V 1.056352 2.472664 109 V 1.059587 2.305580 110 V 1.063347 2.749102 111 V 1.075690 2.244958 112 V 1.106611 2.717821 113 V 1.150863 2.494711 114 V 1.167531 2.278176 115 V 1.210810 2.762315 116 V 1.236866 2.497441 117 V 1.289626 2.935999 118 V 1.297933 2.773504 119 V 1.351548 2.476574 120 V 1.385572 2.442443 121 V 1.404187 2.514485 122 V 1.409053 2.498499 123 V 1.445184 2.716967 124 V 1.464700 2.753822 125 V 1.508742 2.665838 126 V 1.515826 2.717739 127 V 1.524912 2.815854 128 V 1.576133 2.714102 129 V 1.586232 2.744968 130 V 1.596468 2.744483 131 V 1.689169 2.809166 132 V 1.711372 2.754880 133 V 1.722212 2.765111 134 V 1.727083 3.063244 135 V 1.852547 3.098765 136 V 1.860182 3.254871 137 V 1.866471 3.192793 138 V 1.902986 3.199483 139 V 1.915636 3.593029 140 V 1.937022 3.488986 141 V 1.937852 3.565546 142 V 1.947464 3.361031 143 V 1.981943 3.847352 144 V 1.996873 3.552744 145 V 2.006925 3.421026 146 V 2.039312 3.344305 147 V 2.056352 3.432860 148 V 2.075025 3.579583 149 V 2.144096 3.556018 150 V 2.183715 3.536747 151 V 2.187571 3.876804 152 V 2.193021 3.569604 153 V 2.231862 3.572375 154 V 2.237958 3.501954 155 V 2.249195 3.537456 156 V 2.271621 3.597978 157 V 2.330120 3.649534 158 V 2.380684 3.663358 159 V 2.381699 3.740693 160 V 2.396970 3.751981 161 V 2.422628 3.729260 162 V 2.517506 3.891755 163 V 2.522151 3.775040 164 V 2.532064 4.103377 165 V 2.558331 3.986130 166 V 2.564090 4.277378 167 V 2.609361 4.090455 168 V 2.679293 4.307392 169 V 2.689388 4.551905 170 V 2.713273 4.439001 171 V 2.716334 4.285001 172 V 2.736934 4.859200 173 V 2.741667 4.452091 174 V 2.872157 4.613606 175 V 2.912936 4.710252 176 V 2.945287 4.820480 177 V 3.105202 4.773983 178 V 3.174277 4.904323 179 V 3.917720 10.620722 180 V 4.035671 10.880212 181 V 4.111325 10.281151 182 V 4.151756 10.241899 183 V 4.186106 10.253125 184 V 4.197380 10.326662 185 V 4.305218 10.150688 186 V 4.352128 10.062829 187 V 4.395145 10.249792 188 V 4.407604 10.231061 189 V 4.607369 10.342579 Total kinetic energy from orbitals= 4.958528757232D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|LO915|19-M ar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||exo_initial_B3LYP||0,1|C,-2.3864525 843,1.3171826502,-0.066685873|C,-2.6538351015,0.7009597704,1.238076816 3|C,-2.3950310142,-0.6006593544,1.4464320812|C,-1.7794377894,-1.448074 9236,0.3563278983|C,-2.1649025073,-0.9511597629,-1.0500429022|C,-2.134 4844941,0.5577231335,-1.1477276084|H,-2.4242249211,2.4016776733,-0.146 8650682|H,-3.0484236182,1.3256647824,2.0362061308|H,-2.5628276727,-1.0 498362054,2.4231001019|H,-0.6829509659,-1.4206587332,0.4660877708|H,-1 .5013672738,-1.4018586375,-1.7969093641|H,-1.980589719,1.0135372348,-2 .1238340233|H,-2.0698920172,-2.4991341361,0.4717132693|H,-3.1840147418 ,-1.2924696393,-1.3010423202|C,2.8590341755,1.2902293562,-0.3420987339 |C,1.6465418457,0.7441308005,-0.3557972214|C,3.1100195921,-0.877677645 8,0.0637027835|H,3.1866316114,-1.0754446305,1.1472825646|H,3.497820922 1,-1.7199189332,-0.5156457069|O,3.8382760171,0.3058304853,-0.257312760 1|O,1.7440796085,-0.6428778143,-0.2808209749|H,3.199744196,2.310226837 7,-0.4221511376|H,0.652107452,1.153248692,-0.4465127225||Version=EM64W -G09RevD.01|State=1-A|HF=-500.5326374|RMSD=4.333e-009|RMSF=2.482e-006| Dipole=-0.1180901,0.0477943,0.0666741|Quadrupole=-4.1280136,4.0978512, 0.0301624,-0.8311789,0.5894728,-0.7517593|PG=C01 [X(C9H12O2)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 3 hours 29 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 18:01:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.chk" ----------------- exo_initial_B3LYP ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3864525843,1.3171826502,-0.066685873 C,0,-2.6538351015,0.7009597704,1.2380768163 C,0,-2.3950310142,-0.6006593544,1.4464320812 C,0,-1.7794377894,-1.4480749236,0.3563278983 C,0,-2.1649025073,-0.9511597629,-1.0500429022 C,0,-2.1344844941,0.5577231335,-1.1477276084 H,0,-2.4242249211,2.4016776733,-0.1468650682 H,0,-3.0484236182,1.3256647824,2.0362061308 H,0,-2.5628276727,-1.0498362054,2.4231001019 H,0,-0.6829509659,-1.4206587332,0.4660877708 H,0,-1.5013672738,-1.4018586375,-1.7969093641 H,0,-1.980589719,1.0135372348,-2.1238340233 H,0,-2.0698920172,-2.4991341361,0.4717132693 H,0,-3.1840147418,-1.2924696393,-1.3010423202 C,0,2.8590341755,1.2902293562,-0.3420987339 C,0,1.6465418457,0.7441308005,-0.3557972214 C,0,3.1100195921,-0.8776776458,0.0637027835 H,0,3.1866316114,-1.0754446305,1.1472825646 H,0,3.4978209221,-1.7199189332,-0.5156457069 O,0,3.8382760171,0.3058304853,-0.2573127601 O,0,1.7440796085,-0.6428778143,-0.2808209749 H,0,3.199744196,2.3102268377,-0.4221511376 H,0,0.652107452,1.153248692,-0.4465127225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4675 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.345 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5118 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.088 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0965 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.096 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0882 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.6558 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.3299 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.3911 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.0784 calculate D2E/DX2 analytically ! ! R19 R(16,21) 1.3925 calculate D2E/DX2 analytically ! ! R20 R(16,23) 1.0791 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1041 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0933 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4262 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4282 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7739 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5353 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6685 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.641 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5124 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8371 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6469 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6323 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.5985 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 112.0599 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.6213 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.7054 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.3758 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.8133 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 106.072 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.0703 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.7528 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.8099 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.7375 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.2054 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 106.0744 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.5102 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7262 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5993 calculate D2E/DX2 analytically ! ! A25 A(4,10,21) 152.6621 calculate D2E/DX2 analytically ! ! A26 A(16,15,20) 110.6003 calculate D2E/DX2 analytically ! ! A27 A(16,15,22) 132.5093 calculate D2E/DX2 analytically ! ! A28 A(20,15,22) 116.837 calculate D2E/DX2 analytically ! ! A29 A(15,16,21) 110.1583 calculate D2E/DX2 analytically ! ! A30 A(15,16,23) 133.2647 calculate D2E/DX2 analytically ! ! A31 A(21,16,23) 116.5331 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 110.9425 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 109.5174 calculate D2E/DX2 analytically ! ! A34 A(18,17,21) 109.424 calculate D2E/DX2 analytically ! ! A35 A(19,17,20) 109.8074 calculate D2E/DX2 analytically ! ! A36 A(19,17,21) 109.7589 calculate D2E/DX2 analytically ! ! A37 A(20,17,21) 107.3165 calculate D2E/DX2 analytically ! ! A38 A(15,20,17) 103.9746 calculate D2E/DX2 analytically ! ! A39 A(10,21,16) 104.0545 calculate D2E/DX2 analytically ! ! A40 A(10,21,17) 139.2932 calculate D2E/DX2 analytically ! ! A41 A(16,21,17) 104.108 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.3279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.78 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.3781 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.5141 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9533 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.2302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.3042 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -1.0273 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.0737 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9955 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.7926 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.8707 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -29.5293 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 91.4208 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -152.4964 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 154.4672 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -84.5827 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 31.5002 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 41.2619 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 164.7366 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -79.0286 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -79.2512 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 44.2234 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 160.4582 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 164.7318 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -71.7936 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 44.4413 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,21) -106.9823 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,21) 15.6072 calculate D2E/DX2 analytically ! ! D30 D(13,4,10,21) 133.9824 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.4118 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 155.2123 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -152.3313 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 32.2927 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 91.8076 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -83.5683 calculate D2E/DX2 analytically ! ! D37 D(4,10,21,16) 53.3398 calculate D2E/DX2 analytically ! ! D38 D(4,10,21,17) -174.1088 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,21) -0.0058 calculate D2E/DX2 analytically ! ! D40 D(20,15,16,23) -177.4407 calculate D2E/DX2 analytically ! ! D41 D(22,15,16,21) 177.1814 calculate D2E/DX2 analytically ! ! D42 D(22,15,16,23) -0.2534 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,17) -11.8602 calculate D2E/DX2 analytically ! ! D44 D(22,15,20,17) 170.4633 calculate D2E/DX2 analytically ! ! D45 D(15,16,21,10) 162.1644 calculate D2E/DX2 analytically ! ! D46 D(15,16,21,17) 11.8599 calculate D2E/DX2 analytically ! ! D47 D(23,16,21,10) -19.9232 calculate D2E/DX2 analytically ! ! D48 D(23,16,21,17) -170.2277 calculate D2E/DX2 analytically ! ! D49 D(18,17,20,15) -99.7393 calculate D2E/DX2 analytically ! ! D50 D(19,17,20,15) 138.2058 calculate D2E/DX2 analytically ! ! D51 D(21,17,20,15) 18.9524 calculate D2E/DX2 analytically ! ! D52 D(18,17,21,10) -32.7765 calculate D2E/DX2 analytically ! ! D53 D(18,17,21,16) 99.7603 calculate D2E/DX2 analytically ! ! D54 D(19,17,21,10) 89.187 calculate D2E/DX2 analytically ! ! D55 D(19,17,21,16) -138.2762 calculate D2E/DX2 analytically ! ! D56 D(20,17,21,10) -151.5284 calculate D2E/DX2 analytically ! ! D57 D(20,17,21,16) -18.9916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386453 1.317183 -0.066686 2 6 0 -2.653835 0.700960 1.238077 3 6 0 -2.395031 -0.600659 1.446432 4 6 0 -1.779438 -1.448075 0.356328 5 6 0 -2.164903 -0.951160 -1.050043 6 6 0 -2.134484 0.557723 -1.147728 7 1 0 -2.424225 2.401678 -0.146865 8 1 0 -3.048424 1.325665 2.036206 9 1 0 -2.562828 -1.049836 2.423100 10 1 0 -0.682951 -1.420659 0.466088 11 1 0 -1.501367 -1.401859 -1.796909 12 1 0 -1.980590 1.013537 -2.123834 13 1 0 -2.069892 -2.499134 0.471713 14 1 0 -3.184015 -1.292470 -1.301042 15 6 0 2.859034 1.290229 -0.342099 16 6 0 1.646542 0.744131 -0.355797 17 6 0 3.110020 -0.877678 0.063703 18 1 0 3.186632 -1.075445 1.147283 19 1 0 3.497821 -1.719919 -0.515646 20 8 0 3.838276 0.305830 -0.257313 21 8 0 1.744080 -0.642878 -0.280821 22 1 0 3.199744 2.310227 -0.422151 23 1 0 0.652107 1.153249 -0.446513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467525 0.000000 3 C 2.442891 1.343355 0.000000 4 C 2.862526 2.482016 1.511752 0.000000 5 C 2.482227 2.864271 2.531442 1.540580 0.000000 6 C 1.344960 2.445875 2.852963 2.532087 1.512348 7 H 1.088111 2.205272 3.399040 3.935676 3.482025 8 H 2.204639 1.087643 2.117895 3.482233 3.935667 9 H 3.439901 2.116093 1.088024 2.245850 3.497257 10 H 3.268263 2.996935 2.136514 1.102308 2.171465 11 H 3.342190 3.867967 3.458297 2.171610 1.096001 12 H 2.118675 3.442878 3.940075 3.500171 2.246560 13 H 3.867087 3.341991 2.158703 1.096541 2.172785 14 H 2.995000 3.271388 2.941039 2.178055 1.103668 15 C 5.252781 5.765060 5.863404 5.431531 5.546616 16 C 4.083750 4.586452 4.625019 4.129192 4.228841 17 C 5.919934 6.090425 5.682804 4.931306 5.391719 18 H 6.185277 6.105318 5.609801 5.042451 5.786415 19 H 6.637034 6.839523 6.310958 5.355716 5.739600 20 O 6.309233 6.673816 6.525227 5.917047 6.184383 21 O 4.577006 4.842995 4.485245 3.670078 3.995858 22 H 5.684900 6.293686 6.577718 6.286741 6.309542 23 H 3.066593 3.737869 3.993055 3.650185 3.567678 6 7 8 9 10 6 C 0.000000 7 H 2.117981 0.000000 8 H 3.400361 2.512614 0.000000 9 H 3.939357 4.305448 2.455299 0.000000 10 H 2.936894 4.244762 3.950067 2.738858 0.000000 11 H 2.159221 4.247493 4.952327 4.365673 2.406515 12 H 1.088225 2.456044 4.306231 5.027039 3.783764 13 H 3.459933 4.952388 4.246675 2.480194 1.756914 14 H 2.132659 3.944126 4.243847 3.783382 3.065045 15 C 5.110854 5.402431 6.368332 6.520645 4.532961 16 C 3.867565 4.400256 5.301185 5.353446 3.284562 17 C 5.570706 6.436332 6.831684 6.146348 3.852709 18 H 6.020680 6.726582 6.740284 5.889367 3.944220 19 H 6.108195 7.224554 7.657731 6.768803 4.304905 20 O 6.044018 6.604823 7.329865 7.070826 4.893421 21 O 4.151654 5.163528 5.675549 5.101593 2.655804 22 H 5.661424 5.631445 6.786198 7.252083 5.457453 23 H 2.934527 3.333494 4.459546 4.839842 3.039773 11 12 13 14 15 11 H 0.000000 12 H 2.484084 0.000000 13 H 2.583386 4.368490 0.000000 14 H 1.757599 2.728165 2.416603 0.000000 15 C 5.326998 5.164601 6.270238 6.641412 0.000000 16 C 4.073255 4.044084 5.001542 5.326866 1.329868 17 C 5.000153 5.854598 5.443076 6.453638 2.219795 18 H 5.545462 6.462525 5.487652 6.828362 2.814603 19 H 5.170559 6.330169 5.708019 6.741401 3.082071 20 O 5.813635 6.151744 6.580711 7.277122 1.391095 21 O 3.661626 4.473653 4.307943 5.074341 2.232439 22 H 6.145729 5.604729 7.190133 7.382699 1.078372 23 H 3.604108 3.124743 4.646754 4.628995 2.213638 16 17 18 19 20 16 C 0.000000 17 C 2.224412 0.000000 18 H 2.818152 1.104141 0.000000 19 H 3.086151 1.093346 1.810391 0.000000 20 O 2.237299 1.426219 2.074958 2.070340 0.000000 21 O 1.392454 1.428153 2.075464 2.071417 2.299187 22 H 2.206694 3.225963 3.731764 4.042235 2.110095 23 H 1.079123 3.228980 3.732435 4.044497 3.302360 21 22 23 21 O 0.000000 22 H 3.295415 0.000000 23 H 2.108537 2.798150 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 -2.358574 1.421626 0.046789 2 6 0 -2.749605 0.595217 1.194732 3 6 0 -2.553251 -0.733632 1.180227 4 6 0 -1.882893 -1.400726 0.000820 5 6 0 -2.138341 -0.641790 -1.315291 6 6 0 -2.048159 0.856910 -1.133743 7 1 0 -2.352379 2.503471 0.163227 8 1 0 -3.184353 1.085111 2.063043 9 1 0 -2.813306 -1.341916 2.044032 10 1 0 -0.798255 -1.446450 0.192010 11 1 0 -1.433700 -0.982887 -2.082333 12 1 0 -1.801769 1.472287 -1.996782 13 1 0 -2.217720 -2.440162 -0.098512 14 1 0 -3.145552 -0.882936 -1.696681 15 6 0 2.888172 1.190977 0.147611 16 6 0 1.662431 0.715423 -0.052278 17 6 0 3.031161 -1.024112 0.168188 18 1 0 3.014819 -1.416325 1.200190 19 1 0 3.434300 -1.766641 -0.525739 20 8 0 3.823018 0.161162 0.121395 21 8 0 1.705736 -0.665635 -0.224702 22 1 0 3.269195 2.191131 0.279527 23 1 0 0.693040 1.181750 -0.137874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0910105 0.4690929 0.4463642 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.457059407362 2.686483715751 0.088419234964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.457059407362 2.686483715751 0.088419234964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.457059407362 2.686483715751 0.088419234964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.457059407362 2.686483715751 0.088419234964 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -5.195999924219 1.124796347808 2.257716563175 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -5.195999924219 1.124796347808 2.257716563175 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -5.195999924219 1.124796347808 2.257716563175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -5.195999924219 1.124796347808 2.257716563175 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.824945247570 -1.386363620803 2.230306435199 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.824945247570 -1.386363620803 2.230306435199 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.824945247570 -1.386363620803 2.230306435199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.824945247570 -1.386363620803 2.230306435199 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.558151506698 -2.646988663791 0.001550517283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.558151506698 -2.646988663791 0.001550517283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.558151506698 -2.646988663791 0.001550517283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.558151506698 -2.646988663791 0.001550517283 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.040878555530 -1.212808050512 -2.485539726662 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -4.040878555530 -1.212808050512 -2.485539726662 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -4.040878555530 -1.212808050512 -2.485539726662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.040878555530 -1.212808050512 -2.485539726662 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.870459739654 1.619325096515 -2.142463211118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.870459739654 1.619325096515 -2.142463211118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.870459739654 1.619325096515 -2.142463211118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.870459739654 1.619325096515 -2.142463211118 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.445352379537 4.730874686081 0.308454237731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.445352379537 4.730874686081 0.308454237731 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -6.017554577058 2.050562748658 3.898587026312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -6.017554577058 2.050562748658 3.898587026312 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.316378773957 -2.535853010395 3.862660401663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.316378773957 -2.535853010395 3.862660401663 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.508483993389 -2.733393429897 0.362846456538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.508483993389 -2.733393429897 0.362846456538 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.709300856180 -1.857387259221 -3.935038204318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.709300856180 -1.857387259221 -3.935038204318 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.404849333471 2.782218637070 -3.773371355558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.404849333471 2.782218637070 -3.773371355558 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.190882934034 -4.611237771911 -0.186159790809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.190882934034 -4.611237771911 -0.186159790809 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.944231120798 -1.668506562690 -3.206262188185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.944231120798 -1.668506562690 -3.206262188185 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 5.457854125747 2.250621018755 0.278943594680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 5.457854125747 2.250621018755 0.278943594680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 5.457854125747 2.250621018755 0.278943594680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 5.457854125747 2.250621018755 0.278943594680 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.141538779118 1.351953641085 -0.098790565203 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.141538779118 1.351953641085 -0.098790565203 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.141538779118 1.351953641085 -0.098790565203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.141538779118 1.351953641085 -0.098790565203 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 5.728064553863 -1.935290842813 0.317830079936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 5.728064553863 -1.935290842813 0.317830079936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 5.728064553863 -1.935290842813 0.317830079936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 5.728064553863 -1.935290842813 0.317830079936 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.697181652431 -2.676466784384 2.268031003238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.697181652431 -2.676466784384 2.268031003238 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.489886555976 -3.338467172821 -0.993502053195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.489886555976 -3.338467172821 -0.993502053195 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 7.224456861533 0.304551464498 0.229404089096 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 7.224456861533 0.304551464498 0.229404089096 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 7.224456861533 0.304551464498 0.229404089096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 7.224456861533 0.304551464498 0.229404089096 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.223374278338 -1.257868625582 -0.424625110920 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.223374278338 -1.257868625582 -0.424625110920 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.223374278338 -1.257868625582 -0.424625110920 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.223374278338 -1.257868625582 -0.424625110920 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.177882545669 4.140636649388 0.528229264246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.177882545669 4.140636649388 0.528229264246 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.309655629208 2.233184706822 -0.260544156602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.309655629208 2.233184706822 -0.260544156602 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 570.7901406544 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\exo_initial_B3LYP.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=164757679. 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) = -500.532637435 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0094 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=164638487. 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= 9.21D+01 5.37D+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= 1.90D+01 1.23D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-01 5.80D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-04 4.07D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-06 1.42D-04. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.96D-10 3.48D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-13 7.22D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 72 vectors. Isotropic polarizability for W= 0.000000 92.61 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 -- -19.17626 -19.17458 -10.29149 -10.23153 -10.22947 Alpha occ. eigenvalues -- -10.18434 -10.18375 -10.18250 -10.18206 -10.18064 Alpha occ. eigenvalues -- -10.17898 -1.10726 -1.01133 -0.83070 -0.76663 Alpha occ. eigenvalues -- -0.73554 -0.73460 -0.64755 -0.61243 -0.60968 Alpha occ. eigenvalues -- -0.58356 -0.53634 -0.50387 -0.50127 -0.48206 Alpha occ. eigenvalues -- -0.44817 -0.43924 -0.43626 -0.41505 -0.41069 Alpha occ. eigenvalues -- -0.38718 -0.38515 -0.36699 -0.36168 -0.34964 Alpha occ. eigenvalues -- -0.33502 -0.32814 -0.31313 -0.30142 -0.20697 Alpha occ. eigenvalues -- -0.19410 Alpha virt. eigenvalues -- -0.01919 0.04088 0.08523 0.09532 0.11687 Alpha virt. eigenvalues -- 0.12149 0.13157 0.13877 0.14373 0.14421 Alpha virt. eigenvalues -- 0.16265 0.16725 0.16804 0.17433 0.18063 Alpha virt. eigenvalues -- 0.19357 0.19886 0.22528 0.23893 0.25826 Alpha virt. eigenvalues -- 0.26950 0.32880 0.34031 0.39332 0.41035 Alpha virt. eigenvalues -- 0.47963 0.48680 0.48857 0.51773 0.52608 Alpha virt. eigenvalues -- 0.54103 0.54370 0.55147 0.57472 0.58323 Alpha virt. eigenvalues -- 0.58921 0.59564 0.61593 0.62078 0.63519 Alpha virt. eigenvalues -- 0.64562 0.65342 0.65562 0.67312 0.69124 Alpha virt. eigenvalues -- 0.72494 0.73115 0.74006 0.76839 0.80715 Alpha virt. eigenvalues -- 0.82670 0.83662 0.84420 0.85260 0.85550 Alpha virt. eigenvalues -- 0.86010 0.87580 0.89250 0.91127 0.91805 Alpha virt. eigenvalues -- 0.93412 0.94690 0.95887 0.96442 1.00289 Alpha virt. eigenvalues -- 1.03214 1.05635 1.05959 1.06335 1.07569 Alpha virt. eigenvalues -- 1.10661 1.15086 1.16753 1.21081 1.23687 Alpha virt. eigenvalues -- 1.28963 1.29793 1.35155 1.38557 1.40419 Alpha virt. eigenvalues -- 1.40905 1.44518 1.46470 1.50874 1.51583 Alpha virt. eigenvalues -- 1.52491 1.57613 1.58623 1.59647 1.68917 Alpha virt. eigenvalues -- 1.71137 1.72221 1.72708 1.85255 1.86018 Alpha virt. eigenvalues -- 1.86647 1.90299 1.91564 1.93702 1.93785 Alpha virt. eigenvalues -- 1.94746 1.98194 1.99687 2.00693 2.03931 Alpha virt. eigenvalues -- 2.05635 2.07503 2.14410 2.18371 2.18757 Alpha virt. eigenvalues -- 2.19302 2.23186 2.23796 2.24920 2.27162 Alpha virt. eigenvalues -- 2.33012 2.38068 2.38170 2.39697 2.42263 Alpha virt. eigenvalues -- 2.51751 2.52215 2.53206 2.55833 2.56409 Alpha virt. eigenvalues -- 2.60936 2.67929 2.68939 2.71327 2.71633 Alpha virt. eigenvalues -- 2.73693 2.74167 2.87216 2.91294 2.94529 Alpha virt. eigenvalues -- 3.10520 3.17428 3.91772 4.03567 4.11132 Alpha virt. eigenvalues -- 4.15176 4.18611 4.19738 4.30522 4.35213 Alpha virt. eigenvalues -- 4.39515 4.40760 4.60737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17626 -19.17458 -10.29149 -10.23153 -10.22947 1 1 C 1S 0.00000 0.00000 0.00001 0.00001 0.00006 2 2S -0.00001 0.00001 0.00002 0.00002 0.00008 3 2PX -0.00001 0.00001 0.00002 0.00001 0.00007 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00023 -0.00002 -0.00005 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-0.00001 48 2PX -0.00007 0.00000 -0.00002 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 2PZ -0.00004 0.00000 -0.00001 0.00000 0.00000 51 3S 0.00105 0.00003 0.00029 -0.00003 0.00008 52 3PX 0.00061 0.00002 0.00015 -0.00008 -0.00005 53 3PY -0.00010 0.00000 -0.00004 0.00010 0.00004 54 3PZ 0.00027 0.00001 0.00011 0.00000 0.00013 55 4XX -0.00007 0.00000 -0.00002 0.00001 0.00000 56 4YY -0.00010 0.00000 -0.00002 0.00000 0.00000 57 4ZZ -0.00009 0.00000 -0.00002 0.00001 0.00000 58 4XY 0.00001 0.00000 0.00000 -0.00001 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00000 0.00001 61 5 C 1S -0.00001 0.00000 -0.00001 0.00000 -0.00001 62 2S -0.00002 0.00000 -0.00002 0.00001 -0.00002 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00001 0.00000 0.00000 0.00000 0.00001 65 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00012 0.00003 0.00011 -0.00013 0.00018 67 3PX -0.00012 0.00000 0.00001 0.00003 0.00010 68 3PY -0.00007 0.00001 -0.00002 -0.00004 0.00000 69 3PZ 0.00009 0.00000 0.00004 -0.00004 0.00004 70 4XX -0.00001 0.00000 -0.00001 0.00000 -0.00001 71 4YY -0.00002 0.00000 -0.00001 0.00000 -0.00001 72 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00007 77 2S 0.00000 0.00001 0.00002 -0.00001 0.00009 78 2PX -0.00002 0.00001 0.00001 0.00000 0.00007 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.00004 81 3S -0.00006 -0.00005 -0.00012 0.00016 -0.00037 82 3PX 0.00011 -0.00001 -0.00003 -0.00001 -0.00019 83 3PY -0.00001 0.00001 -0.00001 -0.00007 -0.00003 84 3PZ -0.00015 -0.00001 -0.00005 0.00006 -0.00007 85 4XX -0.00001 0.00001 0.00002 -0.00001 0.00006 86 4YY -0.00001 0.00001 0.00002 0.00000 0.00006 87 4ZZ -0.00002 0.00001 0.00001 -0.00001 0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00002 92 2S 0.00002 0.00000 0.00001 -0.00002 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00006 0.00000 0.00000 0.00002 0.00006 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00003 0.00000 0.00002 -0.00002 0.00000 97 10 H 1S 0.00014 0.00000 0.00004 -0.00003 0.00000 98 2S -0.00120 -0.00004 -0.00034 0.00015 -0.00002 99 11 H 1S 0.00003 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00000 0.00000 -0.00002 -0.00001 -0.00002 101 12 H 1S -0.00001 0.00000 0.00001 0.00000 0.00003 102 2S -0.00006 0.00000 0.00000 0.00002 0.00005 103 13 H 1S -0.00004 0.00000 -0.00001 0.00001 0.00000 104 2S -0.00004 0.00000 -0.00002 0.00004 0.00002 105 14 H 1S -0.00002 0.00000 0.00000 0.00001 0.00001 106 2S -0.00001 0.00000 0.00000 0.00001 0.00000 107 15 C 1S -0.00001 0.00000 -0.00010 0.96745 -0.22271 108 2S 0.00002 0.00028 -0.00034 0.04760 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0.00002 -0.00881 -0.00008 -0.00006 149 4XY -0.00006 0.00016 -0.00001 -0.00004 -0.00008 150 4XZ 0.00012 0.00000 0.00002 0.00006 0.00001 151 4YZ -0.00003 -0.00002 0.00000 -0.00005 -0.00006 152 18 H 1S 0.00010 0.00009 -0.00006 -0.00021 -0.00013 153 2S 0.00003 -0.00001 0.00287 -0.00005 -0.00003 154 19 H 1S 0.00012 0.00012 -0.00020 0.00000 0.00000 155 2S 0.00007 0.00010 0.00234 0.00032 0.00019 156 20 O 1S -0.00102 0.99273 -0.00007 0.00001 0.00006 157 2S 0.00006 0.02580 0.00000 0.00042 0.00011 158 2PX 0.00002 -0.00095 -0.00004 -0.00003 -0.00006 159 2PY -0.00001 -0.00006 0.00009 -0.00005 -0.00002 160 2PZ 0.00001 0.00004 -0.00002 0.00003 0.00002 161 3S -0.00039 0.01291 0.00127 -0.00122 -0.00117 162 3PX 0.00002 -0.00047 0.00063 0.00113 0.00015 163 3PY -0.00009 0.00010 -0.00036 -0.00026 0.00059 164 3PZ -0.00005 0.00001 0.00010 -0.00017 -0.00009 165 4XX -0.00002 -0.00821 -0.00037 -0.00018 0.00029 166 4YY 0.00003 -0.00820 -0.00041 -0.00023 0.00019 167 4ZZ 0.00005 -0.00812 0.00011 0.00046 0.00004 168 4XY -0.00001 -0.00003 -0.00030 0.00037 -0.00020 169 4XZ -0.00002 0.00000 0.00001 0.00004 0.00004 170 4YZ 0.00001 0.00000 0.00000 -0.00002 0.00003 171 21 O 1S 0.99271 0.00104 -0.00007 0.00006 -0.00001 172 2S 0.02579 0.00011 0.00001 0.00031 0.00036 173 2PX 0.00072 -0.00001 -0.00001 0.00006 0.00003 174 2PY 0.00059 -0.00002 0.00010 0.00001 -0.00003 175 2PZ 0.00029 0.00001 -0.00002 0.00005 0.00002 176 3S 0.01296 -0.00033 0.00122 -0.00176 -0.00075 177 3PX 0.00007 0.00009 -0.00027 -0.00065 -0.00036 178 3PY 0.00030 -0.00009 -0.00075 -0.00013 -0.00105 179 3PZ 0.00015 -0.00005 -0.00004 -0.00038 -0.00032 180 4XX -0.00828 -0.00002 -0.00060 0.00017 0.00011 181 4YY -0.00825 -0.00001 -0.00015 0.00016 -0.00064 182 4ZZ -0.00818 0.00003 0.00004 0.00022 0.00038 183 4XY 0.00001 -0.00003 0.00006 0.00008 -0.00001 184 4XZ -0.00005 -0.00002 -0.00024 -0.00007 -0.00010 185 4YZ -0.00001 0.00001 -0.00002 -0.00002 -0.00017 186 22 H 1S 0.00009 0.00007 0.00007 -0.00053 0.00002 187 2S 0.00029 -0.00011 0.00064 0.00160 -0.00052 188 23 H 1S 0.00007 0.00008 0.00006 -0.00020 -0.00053 189 2S -0.00010 0.00032 0.00081 0.00034 0.00212 6 7 8 9 10 O O O O O Eigenvalues -- -10.18434 -10.18375 -10.18250 -10.18206 -10.18064 1 1 C 1S 0.21865 -0.06753 0.96401 -0.04501 0.00273 2 2S 0.01039 -0.00330 0.04834 -0.00238 -0.00004 3 2PX 0.00002 0.00000 0.00007 0.00002 -0.00007 4 2PY 0.00016 0.00002 -0.00025 0.00008 0.00008 5 2PZ 0.00031 0.00000 -0.00002 -0.00009 0.00001 6 3S 0.00187 -0.00144 -0.01818 0.00069 0.00182 7 3PX 0.00028 0.00008 -0.00015 -0.00009 0.00003 8 3PY -0.00126 0.00143 0.00397 -0.00005 -0.00110 9 3PZ -0.00194 -0.00021 0.00080 0.00014 0.00019 10 4XX -0.00220 0.00063 -0.00915 0.00039 -0.00013 11 4YY -0.00219 0.00069 -0.00895 0.00045 -0.00009 12 4ZZ -0.00228 0.00074 -0.00880 0.00036 -0.00003 13 4XY 0.00001 0.00002 -0.00002 -0.00002 -0.00002 14 4XZ 0.00002 -0.00003 -0.00014 0.00000 -0.00003 15 4YZ 0.00001 0.00002 0.00010 -0.00001 -0.00002 16 2 C 1S 0.00638 -0.00272 0.04955 0.12977 -0.02128 17 2S 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22 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.008500 -0.000354 -0.000704 0.000510 -0.000884 0.011449 7 8 9 10 11 12 1 C 0.361383 -0.048366 0.005157 0.003064 0.003000 -0.037569 2 C -0.047351 0.361912 -0.036558 -0.006636 0.000784 0.005027 3 C 0.005827 -0.049385 0.360943 -0.037515 0.003713 0.000257 4 C -0.000087 0.006349 -0.050565 0.355408 -0.032247 0.003768 5 C 0.006398 -0.000096 0.003869 -0.034065 0.365413 -0.050274 6 C -0.051141 0.005814 0.000270 0.000481 -0.028869 0.361530 7 H 0.615504 -0.005115 -0.000168 0.000006 -0.000147 -0.007940 8 H -0.005115 0.614709 -0.008040 -0.000163 0.000009 -0.000165 9 H -0.000168 -0.008040 0.600824 0.002246 -0.000139 0.000013 10 H 0.000006 -0.000163 0.002246 0.563208 -0.006846 0.000018 11 H -0.000147 0.000009 -0.000139 -0.006846 0.589882 -0.003982 12 H -0.007940 -0.000165 0.000013 0.000018 -0.003982 0.598808 13 H 0.000009 -0.000149 -0.004241 -0.034249 0.000121 -0.000139 14 H -0.000180 0.000005 0.000021 0.006144 -0.037532 0.002381 15 C -0.000001 0.000000 0.000000 0.000091 0.000001 0.000001 16 C -0.000022 -0.000003 0.000000 -0.000719 0.000155 0.000007 17 C 0.000000 0.000000 0.000000 -0.000119 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000072 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000037 -0.000001 0.000000 20 O 0.000000 0.000000 0.000000 0.000014 0.000000 0.000000 21 O 0.000000 0.000000 -0.000001 0.012792 0.000307 -0.000004 22 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 23 H 0.000128 0.000010 0.000000 0.000830 -0.000273 0.000082 13 14 15 16 17 18 1 C 0.000751 -0.006969 0.000026 -0.002661 -0.000001 0.000000 2 C 0.003247 0.003671 0.000000 0.000140 -0.000001 0.000000 3 C -0.029820 0.001460 0.000000 0.000284 0.000000 0.000000 4 C 0.362212 -0.036941 -0.000012 0.000136 0.000038 0.000016 5 C -0.033372 0.360510 0.000007 0.000326 0.000001 0.000000 6 C 0.003830 -0.042325 0.000036 -0.003977 -0.000007 0.000000 7 H 0.000009 -0.000180 -0.000001 -0.000022 0.000000 0.000000 8 H -0.000149 0.000005 0.000000 -0.000003 0.000000 0.000000 9 H -0.004241 0.000021 0.000000 0.000000 0.000000 0.000000 10 H -0.034249 0.006144 0.000091 -0.000719 -0.000119 -0.000072 11 H 0.000121 -0.037532 0.000001 0.000155 0.000000 0.000001 12 H -0.000139 0.002381 0.000001 0.000007 0.000000 0.000000 13 H 0.601427 -0.007259 0.000000 -0.000004 -0.000001 0.000000 14 H -0.007259 0.608985 0.000000 -0.000014 0.000000 0.000000 15 C 0.000000 0.000000 4.824737 0.632059 -0.060187 0.007563 16 C -0.000004 -0.000014 0.632059 4.858576 -0.060213 0.007585 17 C -0.000001 0.000000 -0.060187 -0.060213 4.657759 0.351862 18 H 0.000000 0.000000 0.007563 0.007585 0.351862 0.675672 19 H 0.000000 0.000000 0.004571 0.004525 0.370187 -0.067000 20 O 0.000000 0.000000 0.245839 -0.044213 0.264309 -0.054605 21 O 0.000030 0.000001 -0.043791 0.241744 0.261715 -0.054601 22 H 0.000000 0.000000 0.372910 -0.041908 0.006460 -0.000041 23 H 0.000001 0.000061 -0.039110 0.352599 0.006115 -0.000024 19 20 21 22 23 1 C 0.000000 0.000000 -0.000035 -0.000001 0.008500 2 C 0.000000 0.000000 0.000020 0.000000 -0.000354 3 C 0.000000 0.000000 0.000009 0.000000 -0.000704 4 C -0.000006 -0.000001 -0.003540 0.000000 0.000510 5 C 0.000000 0.000000 0.000104 0.000000 -0.000884 6 C 0.000000 0.000000 -0.000014 -0.000001 0.011449 7 H 0.000000 0.000000 0.000000 0.000000 0.000128 8 H 0.000000 0.000000 0.000000 0.000000 0.000010 9 H 0.000000 0.000000 -0.000001 0.000000 0.000000 10 H 0.000037 0.000014 0.012792 -0.000002 0.000830 11 H -0.000001 0.000000 0.000307 0.000000 -0.000273 12 H 0.000000 0.000000 -0.000004 0.000000 0.000082 13 H 0.000000 0.000000 0.000030 0.000000 0.000001 14 H 0.000000 0.000000 0.000001 0.000000 0.000061 15 C 0.004571 0.245839 -0.043791 0.372910 -0.039110 16 C 0.004525 -0.044213 0.241744 -0.041908 0.352599 17 C 0.370187 0.264309 0.261715 0.006460 0.006115 18 H -0.067000 -0.054605 -0.054601 -0.000041 -0.000024 19 H 0.594695 -0.031986 -0.031818 -0.000200 -0.000194 20 O -0.031986 8.169870 -0.042742 -0.035039 0.002468 21 O -0.031818 -0.042742 8.168097 0.002687 -0.035239 22 H -0.000200 -0.035039 0.002687 0.530763 0.000818 23 H -0.000194 0.002468 -0.035239 0.000818 0.517683 Mulliken charges: 1 1 C -0.123152 2 C -0.116473 3 C -0.120534 4 C -0.316328 5 C -0.298720 6 C -0.126411 7 H 0.122895 8 H 0.122674 9 H 0.126370 10 H 0.176047 11 H 0.146650 12 H 0.128181 13 H 0.137607 14 H 0.147981 15 C 0.055259 16 C 0.055596 17 C 0.202081 18 H 0.133643 19 H 0.157189 20 O -0.473913 21 O -0.475721 22 H 0.163553 23 H 0.175526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000257 2 C 0.006201 3 C 0.005836 4 C -0.002674 5 C -0.004088 6 C 0.001770 15 C 0.218812 16 C 0.231121 17 C 0.492913 20 O -0.473913 21 O -0.475721 APT charges: 1 1 C -0.006545 2 C -0.012821 3 C -0.014108 4 C 0.094112 5 C 0.100757 6 C -0.059403 7 H 0.006588 8 H 0.002278 9 H -0.002197 10 H -0.008521 11 H -0.019148 12 H 0.005933 13 H -0.034146 14 H -0.044304 15 C 0.250041 16 C 0.201627 17 C 0.773116 18 H -0.094469 19 H -0.046636 20 O -0.643685 21 O -0.642915 22 H 0.079665 23 H 0.114782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.010543 3 C -0.016305 4 C 0.051444 5 C 0.037304 6 C -0.053470 15 C 0.329706 16 C 0.316409 17 C 0.632012 20 O -0.643685 21 O -0.642915 Electronic spatial extent (au): = 2563.5204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3083 Y= 0.1035 Z= 0.1668 Tot= 0.3655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9056 YY= -58.4187 ZZ= -64.2906 XY= -0.6910 XZ= 0.1798 YZ= -0.0581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7006 YY= 5.7862 ZZ= -0.0856 XY= -0.6910 XZ= 0.1798 YZ= -0.0581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8527 YYY= 2.8503 ZZZ= -1.0247 XYY= 18.0647 XXY= -8.8850 XXZ= 4.8423 XZZ= 1.1596 YZZ= -2.4816 YYZ= 2.1543 XYZ= -0.2507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2756.3101 YYYY= -460.6828 ZZZZ= -332.2513 XXXY= -17.3815 XXXZ= -11.3952 YYYX= 4.5561 YYYZ= 3.5513 ZZZX= -6.9129 ZZZY= -3.2709 XXYY= -439.4987 XXZZ= -469.4361 YYZZ= -134.9199 XXYZ= 11.9351 YYXZ= -2.8708 ZZXY= -6.8832 N-N= 5.707901406544D+02 E-N=-2.306457353132D+03 KE= 4.958528759154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176259 29.026469 2 O -19.174578 29.027018 3 O -10.291487 15.888541 4 O -10.231534 15.877698 5 O -10.229467 15.883775 6 O -10.184345 15.877765 7 O -10.183753 15.885477 8 O -10.182501 15.883297 9 O -10.182063 15.878925 10 O -10.180636 15.885551 11 O -10.178985 15.882556 12 O -1.107261 2.290018 13 O -1.011327 2.787502 14 O -0.830696 1.423166 15 O -0.766630 1.766784 16 O -0.735537 1.570232 17 O -0.734599 1.478602 18 O -0.647551 1.930927 19 O -0.612431 1.435624 20 O -0.609685 1.755941 21 O -0.583564 1.404433 22 O -0.536336 1.341369 23 O -0.503871 1.277075 24 O -0.501265 0.934959 25 O -0.482061 1.220437 26 O -0.448166 1.615011 27 O -0.439242 1.684743 28 O -0.436264 1.086172 29 O -0.415045 1.375140 30 O -0.410693 1.204309 31 O -0.387182 1.970651 32 O -0.385150 1.218112 33 O -0.366988 2.162054 34 O -0.361677 1.378248 35 O -0.349638 1.377965 36 O -0.335017 2.317761 37 O -0.328139 1.385654 38 O -0.313135 1.338124 39 O -0.301420 1.043812 40 O -0.206969 1.190851 41 O -0.194097 1.963688 42 V -0.019188 1.275105 43 V 0.040878 1.643979 44 V 0.085230 1.301400 45 V 0.095323 0.976801 46 V 0.116872 1.509915 47 V 0.121491 1.360642 48 V 0.131571 1.496057 49 V 0.138774 1.033013 50 V 0.143734 1.156083 51 V 0.144214 1.337350 52 V 0.162655 1.240655 53 V 0.167253 1.202270 54 V 0.168040 1.295627 55 V 0.174329 1.231639 56 V 0.180634 1.566946 57 V 0.193573 1.412514 58 V 0.198860 1.950547 59 V 0.225277 1.348586 60 V 0.238935 1.453526 61 V 0.258256 1.651494 62 V 0.269501 1.475182 63 V 0.328797 1.749788 64 V 0.340309 1.427356 65 V 0.393324 2.418770 66 V 0.410346 1.835855 67 V 0.479628 1.724183 68 V 0.486798 1.703501 69 V 0.488565 1.576843 70 V 0.517726 2.258429 71 V 0.526078 2.099902 72 V 0.541029 2.083934 73 V 0.543699 2.500040 74 V 0.551470 1.845532 75 V 0.574723 1.999036 76 V 0.583229 1.995848 77 V 0.589206 2.098854 78 V 0.595643 2.298078 79 V 0.615932 2.383898 80 V 0.620777 2.238171 81 V 0.635190 2.161767 82 V 0.645620 2.395731 83 V 0.653418 2.096371 84 V 0.655619 2.210466 85 V 0.673120 2.149531 86 V 0.691238 2.158625 87 V 0.724937 2.270752 88 V 0.731155 2.072939 89 V 0.740059 2.246577 90 V 0.768390 2.508247 91 V 0.807147 2.629635 92 V 0.826699 2.625119 93 V 0.836616 2.607202 94 V 0.844200 2.687572 95 V 0.852596 2.685849 96 V 0.855503 2.729715 97 V 0.860097 2.668054 98 V 0.875798 2.632768 99 V 0.892504 2.659638 100 V 0.911273 2.653005 101 V 0.918048 2.626730 102 V 0.934116 2.603872 103 V 0.946903 2.644343 104 V 0.958870 2.701392 105 V 0.964423 3.276802 106 V 1.002889 2.496511 107 V 1.032143 2.377924 108 V 1.056352 2.472664 109 V 1.059587 2.305580 110 V 1.063347 2.749102 111 V 1.075690 2.244958 112 V 1.106611 2.717821 113 V 1.150863 2.494711 114 V 1.167531 2.278176 115 V 1.210810 2.762315 116 V 1.236866 2.497441 117 V 1.289627 2.936000 118 V 1.297933 2.773503 119 V 1.351548 2.476574 120 V 1.385572 2.442443 121 V 1.404187 2.514485 122 V 1.409053 2.498499 123 V 1.445184 2.716967 124 V 1.464700 2.753822 125 V 1.508742 2.665838 126 V 1.515826 2.717739 127 V 1.524912 2.815854 128 V 1.576133 2.714102 129 V 1.586232 2.744968 130 V 1.596468 2.744483 131 V 1.689169 2.809166 132 V 1.711372 2.754880 133 V 1.722212 2.765111 134 V 1.727083 3.063244 135 V 1.852547 3.098765 136 V 1.860182 3.254871 137 V 1.866471 3.192793 138 V 1.902985 3.199483 139 V 1.915636 3.593029 140 V 1.937022 3.488986 141 V 1.937852 3.565545 142 V 1.947464 3.361031 143 V 1.981943 3.847352 144 V 1.996873 3.552744 145 V 2.006925 3.421026 146 V 2.039312 3.344305 147 V 2.056352 3.432860 148 V 2.075025 3.579583 149 V 2.144096 3.556018 150 V 2.183715 3.536747 151 V 2.187571 3.876804 152 V 2.193021 3.569604 153 V 2.231862 3.572375 154 V 2.237958 3.501954 155 V 2.249195 3.537456 156 V 2.271621 3.597978 157 V 2.330120 3.649534 158 V 2.380684 3.663358 159 V 2.381699 3.740693 160 V 2.396970 3.751981 161 V 2.422628 3.729260 162 V 2.517506 3.891755 163 V 2.522151 3.775040 164 V 2.532064 4.103377 165 V 2.558331 3.986130 166 V 2.564090 4.277377 167 V 2.609361 4.090455 168 V 2.679293 4.307392 169 V 2.689388 4.551905 170 V 2.713273 4.439001 171 V 2.716334 4.285001 172 V 2.736934 4.859200 173 V 2.741667 4.452091 174 V 2.872157 4.613606 175 V 2.912936 4.710252 176 V 2.945287 4.820480 177 V 3.105202 4.773983 178 V 3.174277 4.904323 179 V 3.917720 10.620722 180 V 4.035671 10.880212 181 V 4.111325 10.281151 182 V 4.151756 10.241899 183 V 4.186106 10.253125 184 V 4.197380 10.326663 185 V 4.305218 10.150688 186 V 4.352128 10.062829 187 V 4.395145 10.249792 188 V 4.407604 10.231061 189 V 4.607369 10.342579 Total kinetic energy from orbitals= 4.958528759154D+02 Exact polarizability: 86.774 -1.352 104.505 -6.318 -0.251 86.559 Approx polarizability: 125.534 1.631 158.846 -8.567 0.535 132.916 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 --- -1.0260 -0.0010 -0.0009 -0.0008 2.0672 4.5624 Low frequencies --- 10.9973 17.9506 39.7732 Diagonal vibrational polarizability: 78.5834773 12.5439948 20.8217615 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 -- 10.9048 17.9100 39.7699 Red. masses -- 3.4722 4.1974 4.0490 Frc consts -- 0.0002 0.0008 0.0038 IR Inten -- 0.2283 0.1144 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.01 0.00 -0.08 -0.06 -0.02 0.05 2 6 0.22 0.01 0.05 0.04 0.08 -0.02 -0.03 -0.06 0.03 3 6 0.18 0.00 0.01 0.06 0.08 0.07 0.06 -0.05 0.01 4 6 -0.02 -0.01 -0.10 0.04 0.00 0.10 0.12 0.01 0.01 5 6 -0.22 0.01 -0.06 0.02 -0.09 0.05 0.10 0.01 0.02 6 6 -0.14 0.01 -0.06 0.00 -0.08 -0.05 0.00 0.02 0.04 7 1 0.12 0.00 0.01 -0.01 0.01 -0.16 -0.13 -0.02 0.06 8 1 0.37 0.01 0.12 0.05 0.13 -0.05 -0.07 -0.10 0.03 9 1 0.30 0.00 0.04 0.08 0.13 0.11 0.08 -0.08 -0.01 10 1 0.00 -0.04 -0.27 0.05 0.02 0.08 0.12 0.08 0.03 11 1 -0.36 -0.01 -0.18 0.01 -0.13 0.07 0.15 0.07 0.03 12 1 -0.25 0.01 -0.09 -0.03 -0.13 -0.10 -0.03 0.05 0.06 13 1 -0.07 0.00 -0.06 0.05 -0.01 0.18 0.19 -0.01 -0.01 14 1 -0.29 0.05 0.11 0.01 -0.13 0.08 0.13 -0.05 -0.02 15 6 -0.06 0.01 0.00 -0.04 -0.02 0.25 0.09 -0.01 -0.09 16 6 -0.02 -0.03 -0.08 -0.02 0.02 0.03 0.06 0.13 -0.22 17 6 0.01 0.01 0.11 -0.04 -0.03 -0.20 -0.20 -0.02 0.12 18 1 -0.07 0.06 0.13 -0.14 -0.25 -0.29 -0.40 0.08 0.16 19 1 0.09 -0.01 0.18 0.03 0.13 -0.32 -0.19 -0.14 0.26 20 8 -0.02 0.03 0.13 -0.04 -0.01 0.14 -0.04 -0.13 0.13 21 8 0.03 -0.04 -0.02 0.00 0.05 -0.26 -0.09 0.11 -0.11 22 1 -0.10 0.03 -0.01 -0.06 -0.05 0.50 0.20 -0.04 -0.11 23 1 -0.03 -0.07 -0.18 -0.02 0.03 0.03 0.12 0.24 -0.37 4 5 6 A A A Frequencies -- 43.2183 51.6872 59.4501 Red. masses -- 6.1130 5.0292 3.7088 Frc consts -- 0.0067 0.0079 0.0077 IR Inten -- 0.1767 0.5985 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.03 -0.04 0.14 0.03 0.06 -0.22 0.04 -0.05 2 6 0.22 -0.01 -0.01 0.05 0.01 0.02 -0.03 0.00 -0.01 3 6 0.15 -0.02 -0.02 0.01 0.01 0.00 0.19 0.04 0.01 4 6 0.06 -0.06 -0.04 0.06 0.01 0.02 0.23 0.11 0.00 5 6 0.05 -0.05 -0.04 0.20 0.06 0.02 0.09 0.05 -0.01 6 6 0.12 -0.05 -0.05 0.21 0.05 0.07 -0.16 0.07 -0.05 7 1 0.25 -0.03 -0.05 0.15 0.03 0.08 -0.40 0.05 -0.08 8 1 0.29 0.02 0.00 0.01 0.00 0.00 -0.06 -0.05 0.00 9 1 0.16 0.00 0.00 -0.06 0.00 -0.03 0.34 0.02 0.04 10 1 0.06 -0.12 -0.09 0.05 -0.05 0.10 0.24 0.23 -0.04 11 1 0.01 -0.09 -0.06 0.26 0.07 0.08 0.14 0.15 -0.02 12 1 0.11 -0.07 -0.06 0.27 0.07 0.10 -0.29 0.09 -0.07 13 1 -0.01 -0.04 -0.02 0.02 0.03 -0.03 0.36 0.06 0.02 14 1 0.03 -0.01 -0.01 0.23 0.09 -0.08 0.13 -0.13 0.00 15 6 -0.03 0.02 0.02 -0.27 0.00 -0.06 -0.05 -0.05 0.01 16 6 -0.10 0.13 0.21 -0.20 -0.15 -0.13 -0.05 -0.08 0.09 17 6 -0.21 0.00 -0.05 -0.01 0.02 0.04 0.01 -0.05 -0.01 18 1 -0.08 -0.01 -0.05 -0.04 0.07 0.06 0.09 -0.05 -0.01 19 1 -0.39 -0.02 -0.12 0.13 0.03 0.11 -0.01 -0.03 -0.04 20 8 -0.12 -0.06 -0.15 -0.14 0.11 0.05 -0.03 -0.02 -0.05 21 8 -0.24 0.13 0.17 -0.02 -0.15 -0.08 -0.02 -0.08 0.08 22 1 0.08 -0.02 -0.02 -0.39 0.05 -0.07 -0.08 -0.04 -0.01 23 1 -0.07 0.21 0.35 -0.24 -0.26 -0.21 -0.07 -0.11 0.14 7 8 9 A A A Frequencies -- 162.0508 196.7836 304.9650 Red. masses -- 2.6608 1.7986 2.2233 Frc consts -- 0.0412 0.0410 0.1218 IR Inten -- 9.6203 0.3881 0.8122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.01 0.02 -0.13 0.01 -0.04 2 6 0.00 0.00 0.00 -0.09 -0.02 -0.05 -0.11 -0.02 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.17 0.02 0.05 4 6 0.00 0.00 0.00 0.15 0.08 0.01 -0.05 -0.06 -0.03 5 6 0.00 0.00 0.00 -0.14 -0.01 0.04 -0.05 0.03 0.02 6 6 0.00 0.00 0.00 0.06 -0.01 0.01 0.18 0.02 0.04 7 1 0.00 0.00 0.00 0.21 -0.02 0.06 -0.14 0.01 -0.01 8 1 0.00 0.00 0.00 -0.23 -0.04 -0.11 -0.09 -0.04 -0.03 9 1 0.00 0.00 0.00 -0.12 -0.05 -0.08 0.43 0.07 0.16 10 1 0.00 0.00 0.00 0.17 0.39 -0.04 -0.04 -0.35 -0.13 11 1 -0.01 0.00 0.00 -0.38 -0.10 -0.15 -0.24 -0.09 -0.09 12 1 0.00 0.00 0.00 0.19 -0.03 0.03 0.44 0.00 0.10 13 1 0.00 0.00 0.00 0.42 -0.01 0.06 -0.33 0.03 -0.03 14 1 -0.01 0.00 0.00 -0.28 0.07 0.36 -0.16 0.23 0.19 15 6 0.00 -0.02 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.05 0.17 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.50 0.34 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.01 -0.24 0.53 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.06 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.03 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.04 0.21 -0.01 -0.01 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 484.8626 511.0891 521.2249 Red. masses -- 2.8176 4.6057 2.1724 Frc consts -- 0.3903 0.7088 0.3477 IR Inten -- 6.1549 0.3211 0.3262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.16 0.03 -0.01 0.00 0.00 0.16 0.01 0.06 2 6 -0.08 0.03 0.14 0.01 0.00 0.00 -0.16 -0.01 -0.07 3 6 0.03 0.06 0.10 -0.01 0.00 0.00 0.14 0.04 0.05 4 6 -0.07 0.18 -0.06 0.00 0.00 0.00 0.01 -0.03 0.01 5 6 -0.02 -0.04 -0.20 0.00 0.00 0.00 -0.01 0.00 -0.02 6 6 0.06 -0.10 0.00 0.01 0.00 0.00 -0.15 0.01 -0.02 7 1 0.20 -0.16 0.00 -0.04 0.00 -0.01 0.49 0.00 0.17 8 1 0.08 0.13 0.16 0.04 0.00 0.02 -0.48 -0.05 -0.20 9 1 0.32 -0.04 0.12 0.01 0.00 0.00 -0.01 0.02 -0.01 10 1 -0.05 0.42 -0.12 0.00 0.02 0.01 0.02 -0.30 -0.11 11 1 0.20 -0.05 0.00 -0.02 -0.02 -0.01 0.19 0.17 0.09 12 1 0.31 0.03 0.16 -0.01 0.00 0.00 0.01 0.00 0.02 13 1 0.16 0.10 0.09 0.02 0.00 0.00 -0.26 0.05 0.06 14 1 0.08 -0.09 -0.44 -0.01 0.02 0.01 0.12 -0.21 -0.20 15 6 0.00 0.00 0.00 -0.04 -0.02 0.33 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.05 0.02 -0.34 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.06 0.02 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.13 0.05 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 -0.18 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 -0.06 0.00 0.17 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.07 -0.05 0.58 0.00 0.00 0.02 23 1 0.00 0.00 0.00 0.08 0.05 -0.56 0.00 0.00 -0.02 13 14 15 A A A Frequencies -- 573.1880 676.3756 722.0557 Red. masses -- 5.4770 1.2728 4.3501 Frc consts -- 1.0602 0.3431 1.3363 IR Inten -- 0.1664 63.1368 6.9802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 0.13 -0.03 0.06 -0.01 0.00 0.00 0.00 2 6 -0.01 0.19 0.09 -0.01 -0.02 -0.07 0.00 0.00 0.00 3 6 0.04 0.19 -0.28 -0.05 -0.04 -0.04 0.00 0.00 0.00 4 6 0.08 -0.12 -0.14 -0.01 -0.04 0.02 0.00 0.00 0.00 5 6 0.00 -0.20 -0.06 -0.02 -0.01 0.04 0.00 0.00 0.00 6 6 -0.04 -0.19 0.28 -0.06 0.03 0.00 0.00 0.00 0.00 7 1 0.06 0.18 -0.14 0.39 0.04 0.17 -0.01 0.00 -0.01 8 1 -0.10 -0.08 0.20 0.43 -0.02 0.14 -0.02 0.00 -0.01 9 1 -0.12 0.12 -0.37 0.41 0.10 0.19 -0.02 -0.01 -0.01 10 1 0.08 -0.10 -0.14 -0.01 0.16 0.12 0.00 0.00 0.00 11 1 0.00 0.08 -0.18 0.12 0.12 0.12 0.00 0.00 0.00 12 1 0.14 -0.23 0.30 0.45 -0.05 0.09 0.01 0.00 0.00 13 1 0.01 -0.13 0.15 0.19 -0.10 -0.02 0.00 0.00 0.00 14 1 -0.01 -0.18 -0.04 0.07 -0.16 -0.08 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.09 -0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.11 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.14 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.32 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.10 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.11 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.10 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.31 -0.03 0.57 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.11 0.14 0.41 16 17 18 A A A Frequencies -- 732.3181 772.4303 783.2349 Red. masses -- 1.3586 1.6409 1.4976 Frc consts -- 0.4293 0.5768 0.5413 IR Inten -- 35.0788 6.2351 2.0560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.10 -0.01 -0.12 0.00 -0.05 2 6 0.00 0.00 0.00 0.06 -0.04 -0.08 0.11 0.01 0.08 3 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 -0.01 0.05 4 6 0.00 0.00 0.00 -0.08 -0.03 0.01 0.04 0.00 0.01 5 6 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 0.00 0.06 0.01 0.06 -0.03 0.03 -0.05 7 1 0.00 0.00 0.00 -0.20 0.11 -0.02 0.29 -0.02 0.08 8 1 0.01 0.00 0.01 -0.23 -0.11 -0.18 -0.23 -0.02 -0.07 9 1 0.02 0.00 0.01 -0.25 0.01 -0.01 -0.53 -0.11 -0.18 10 1 0.00 0.00 0.01 -0.02 0.39 -0.23 0.04 -0.14 -0.02 11 1 0.00 0.00 0.00 0.25 0.06 0.28 0.00 0.03 -0.02 12 1 -0.02 0.00 0.00 -0.04 -0.08 -0.03 0.63 0.02 0.13 13 1 0.00 0.00 0.00 0.31 -0.16 0.14 -0.09 0.04 -0.01 14 1 0.00 0.00 0.00 0.08 0.03 -0.47 0.00 -0.10 0.01 15 6 0.00 -0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.02 16 6 0.00 -0.04 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 17 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.11 -0.01 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 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.08 -0.84 0.00 0.00 -0.02 0.01 0.01 -0.09 23 1 0.11 0.09 -0.46 0.00 0.00 0.01 -0.01 -0.01 0.10 19 20 21 A A A Frequencies -- 804.5290 857.6637 883.0461 Red. masses -- 1.2596 3.3576 7.8618 Frc consts -- 0.4804 1.4552 3.6119 IR Inten -- 0.9879 0.9018 25.9220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 -0.08 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.06 -0.05 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.07 0.00 -0.15 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.08 0.25 -0.04 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.09 0.25 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 -0.03 -0.16 0.05 0.00 0.00 0.00 7 1 -0.05 0.00 -0.02 0.09 -0.09 -0.10 -0.01 0.00 0.00 8 1 0.03 0.00 0.01 -0.04 -0.15 -0.05 0.00 0.01 0.00 9 1 0.06 0.01 0.02 0.03 -0.18 -0.30 0.00 0.01 0.01 10 1 0.00 0.01 0.00 -0.08 -0.02 -0.07 0.00 0.01 0.01 11 1 0.00 0.00 0.00 0.18 0.08 0.43 -0.01 0.00 -0.02 12 1 -0.06 -0.01 -0.01 0.12 -0.34 -0.02 -0.02 0.01 0.00 13 1 0.01 0.00 0.00 -0.30 0.34 -0.18 0.01 -0.01 0.01 14 1 0.00 0.01 0.01 0.10 -0.05 0.04 -0.01 0.01 0.00 15 6 0.00 0.01 0.08 0.00 0.00 0.00 0.23 0.28 0.04 16 6 0.03 0.01 -0.12 0.00 0.00 0.00 0.36 -0.06 0.06 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.23 -0.08 -0.04 18 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 19 1 0.00 0.01 0.00 0.01 0.00 0.00 0.24 0.10 0.04 20 8 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.26 0.19 -0.04 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.32 -0.02 22 1 0.05 0.06 -0.46 0.00 0.00 0.01 0.22 0.29 0.22 23 1 -0.11 -0.10 0.85 0.01 0.01 -0.02 0.42 -0.02 -0.16 22 23 24 A A A Frequencies -- 936.8904 945.6596 969.8538 Red. masses -- 2.2751 3.4867 2.5484 Frc consts -- 1.1766 1.8371 1.4123 IR Inten -- 6.9212 113.5638 1.2652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 0.00 0.00 0.09 0.22 -0.07 2 6 -0.02 0.06 -0.01 0.00 0.00 0.00 -0.08 -0.02 0.19 3 6 -0.06 -0.02 0.15 0.00 0.00 -0.01 -0.03 -0.10 0.05 4 6 0.07 -0.09 -0.11 0.00 0.00 0.01 -0.02 0.03 -0.09 5 6 0.01 0.15 0.04 0.00 -0.01 0.00 0.03 -0.07 0.04 6 6 -0.03 -0.15 0.07 0.00 0.01 -0.01 -0.01 0.00 -0.09 7 1 0.13 0.00 -0.28 -0.03 0.00 0.00 -0.14 0.26 -0.34 8 1 0.07 0.28 -0.09 0.00 -0.01 0.01 -0.26 -0.19 0.21 9 1 -0.11 0.11 0.23 0.01 0.00 -0.01 0.30 -0.35 -0.03 10 1 0.09 -0.01 -0.20 0.00 0.00 0.00 -0.02 0.01 -0.08 11 1 0.01 0.46 -0.10 0.00 -0.02 0.01 0.00 -0.17 0.06 12 1 0.00 -0.29 -0.01 0.02 0.01 0.00 0.19 -0.29 -0.25 13 1 0.16 -0.08 -0.44 -0.01 0.00 0.02 0.01 0.03 -0.22 14 1 0.03 0.21 -0.06 0.00 -0.01 0.00 0.02 -0.11 0.10 15 6 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.07 0.02 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.32 0.11 0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.17 0.06 0.03 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.54 0.20 0.09 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.17 -0.08 0.01 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 -0.18 -0.05 -0.07 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.43 -0.19 -0.05 0.00 0.00 0.00 23 1 0.01 0.02 -0.01 0.14 0.41 0.14 0.00 0.00 -0.02 25 26 27 A A A Frequencies -- 972.9367 989.8970 1006.6634 Red. masses -- 1.3764 1.2440 4.8064 Frc consts -- 0.7677 0.7182 2.8697 IR Inten -- 2.2609 0.1155 15.5521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.08 0.01 -0.03 0.00 0.02 0.00 2 6 -0.11 0.00 0.04 0.07 0.01 0.05 0.00 -0.01 -0.02 3 6 0.07 0.01 0.01 -0.04 -0.01 -0.03 0.00 -0.01 0.02 4 6 0.00 -0.03 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.00 5 6 -0.01 0.00 0.05 0.01 0.01 0.00 0.01 -0.01 -0.01 6 6 0.08 0.02 -0.04 0.05 -0.01 0.01 0.00 -0.01 0.01 7 1 0.47 -0.01 0.11 0.56 -0.01 0.13 0.01 0.02 0.00 8 1 0.44 0.02 0.31 -0.52 -0.09 -0.19 0.04 0.00 0.00 9 1 -0.37 -0.13 -0.23 0.37 0.05 0.14 -0.03 -0.01 0.00 10 1 0.02 0.03 -0.11 -0.02 0.04 0.05 -0.01 -0.01 0.01 11 1 0.04 -0.05 0.11 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 12 1 -0.39 -0.02 -0.20 -0.39 0.00 -0.11 -0.01 -0.01 0.01 13 1 0.04 -0.04 0.02 0.04 -0.03 0.01 -0.02 0.02 -0.01 14 1 0.02 0.03 -0.05 0.00 0.07 0.00 -0.01 -0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.31 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.30 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.06 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.13 -0.06 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.19 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.16 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.41 -0.05 23 1 0.00 0.00 0.02 0.00 -0.01 0.02 0.07 -0.49 0.02 28 29 30 A A A Frequencies -- 1012.6676 1022.9323 1055.6914 Red. masses -- 3.2019 5.5191 1.9801 Frc consts -- 1.9346 3.4026 1.3002 IR Inten -- 2.9505 14.1701 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.18 0.01 0.01 -0.02 0.00 0.00 -0.02 0.02 2 6 0.04 -0.09 -0.16 0.00 0.01 0.01 0.00 0.01 -0.02 3 6 -0.02 -0.09 0.14 0.00 0.01 -0.01 0.10 0.03 0.02 4 6 0.00 0.18 0.02 0.00 -0.02 0.00 -0.17 -0.04 -0.06 5 6 0.08 -0.08 -0.15 -0.01 0.01 0.01 0.18 0.00 0.04 6 6 -0.01 -0.10 0.14 0.00 0.01 -0.01 -0.10 0.00 -0.01 7 1 0.31 0.16 0.13 -0.03 -0.01 -0.02 0.14 -0.03 0.03 8 1 0.29 -0.06 -0.05 -0.02 0.01 0.01 -0.11 -0.04 -0.05 9 1 -0.21 -0.10 0.07 0.01 0.00 -0.01 -0.15 0.02 -0.07 10 1 -0.04 -0.17 0.11 0.00 0.02 0.00 -0.17 0.45 0.12 11 1 -0.17 -0.14 -0.35 0.01 0.01 0.03 -0.21 -0.26 -0.19 12 1 -0.25 -0.10 0.07 0.02 0.01 -0.01 0.13 0.01 0.07 13 1 -0.27 0.28 -0.08 0.04 -0.03 0.00 0.37 -0.20 -0.08 14 1 -0.08 -0.02 0.22 0.01 0.00 -0.02 -0.04 0.33 0.36 15 6 0.01 -0.03 0.00 0.08 -0.22 -0.02 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 0.08 -0.20 -0.02 0.00 0.00 0.00 17 6 -0.01 0.02 -0.01 -0.14 0.42 -0.13 0.00 0.00 0.00 18 1 0.02 0.03 0.00 -0.15 0.46 -0.09 0.01 0.00 0.00 19 1 0.01 0.02 0.00 -0.12 0.37 -0.06 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 -0.17 -0.07 0.04 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.15 0.05 0.09 0.00 0.00 0.00 22 1 0.04 -0.04 0.00 0.20 -0.29 0.03 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.06 -0.29 0.02 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1079.0260 1119.7616 1167.9014 Red. masses -- 1.7256 1.8931 1.5944 Frc consts -- 1.1837 1.3985 1.2814 IR Inten -- 1.9654 47.2349 19.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.06 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.32 0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.11 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.03 0.31 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.07 0.34 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.15 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.05 0.43 0.01 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.05 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.14 0.02 0.02 0.03 0.01 16 6 0.00 0.00 0.00 -0.10 0.08 0.00 -0.04 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.06 -0.10 -0.06 0.09 0.16 18 1 0.00 0.00 0.00 -0.14 0.31 -0.01 0.23 -0.53 -0.07 19 1 0.00 0.00 0.00 0.04 -0.18 0.17 -0.17 0.57 -0.40 20 8 0.00 0.00 0.00 0.07 -0.08 0.03 0.05 -0.03 -0.04 21 8 0.00 0.00 0.00 -0.01 -0.10 0.02 0.00 -0.05 -0.05 22 1 0.00 0.00 0.00 0.60 -0.08 0.06 0.22 -0.04 0.00 23 1 0.00 0.00 -0.01 -0.38 -0.47 -0.10 -0.12 -0.18 -0.06 34 35 36 A A A Frequencies -- 1183.0234 1205.9972 1206.6527 Red. masses -- 1.0302 1.2289 1.7946 Frc consts -- 0.8495 1.0530 1.5395 IR Inten -- 0.0281 32.1845 108.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.01 0.05 -0.01 0.01 -0.03 0.01 -0.01 4 6 -0.01 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.01 0.01 5 6 0.02 -0.02 0.01 -0.04 0.00 -0.01 0.02 0.00 0.01 6 6 0.00 0.01 -0.01 0.04 0.01 0.03 -0.02 -0.01 -0.01 7 1 -0.13 -0.04 0.44 0.00 0.01 -0.18 0.00 -0.01 0.09 8 1 0.04 0.39 -0.19 -0.03 0.18 -0.10 0.02 -0.09 0.05 9 1 0.13 -0.34 -0.19 0.02 -0.24 -0.16 0.00 0.12 0.08 10 1 -0.01 0.03 0.01 -0.12 0.04 0.48 0.07 -0.02 -0.28 11 1 -0.03 0.28 -0.17 0.03 0.28 -0.07 -0.02 -0.16 0.04 12 1 0.06 -0.35 -0.25 -0.10 0.20 0.12 0.05 -0.10 -0.06 13 1 -0.04 -0.03 0.35 0.11 -0.04 -0.19 -0.06 0.02 0.12 14 1 0.00 0.07 0.00 0.01 -0.50 0.18 -0.01 0.28 -0.10 15 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.06 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 -0.09 -0.01 17 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.03 -0.09 0.03 18 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.03 -0.04 0.04 19 1 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.03 -0.08 0.00 20 8 0.00 0.00 0.00 -0.01 0.05 0.00 -0.02 0.13 0.00 21 8 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.06 0.11 -0.01 22 1 0.00 0.00 0.00 0.21 -0.10 0.01 0.54 -0.26 0.04 23 1 0.00 0.00 0.00 -0.07 -0.19 -0.02 -0.18 -0.51 -0.08 37 38 39 A A A Frequencies -- 1214.4930 1221.6615 1283.4904 Red. masses -- 1.1065 1.0817 1.2316 Frc consts -- 0.9616 0.9512 1.1953 IR Inten -- 3.8401 2.4020 4.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.03 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 3 6 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.04 0.01 0.03 4 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 0.02 -0.07 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.04 -0.04 0.06 6 6 -0.04 0.01 0.04 0.00 0.00 0.00 0.02 0.04 0.00 7 1 0.15 0.03 -0.36 0.00 0.00 0.00 0.05 0.00 -0.22 8 1 0.07 0.36 -0.16 0.00 0.00 0.00 0.01 -0.21 0.09 9 1 0.18 -0.40 -0.19 0.00 0.00 0.00 -0.05 0.16 0.13 10 1 0.06 -0.02 -0.23 0.00 0.00 0.00 0.02 0.11 -0.38 11 1 0.00 -0.20 0.10 0.00 0.00 0.00 -0.01 0.45 -0.20 12 1 -0.02 0.37 0.30 0.00 0.00 0.00 -0.04 0.18 0.08 13 1 -0.05 -0.01 0.20 0.00 0.00 0.00 -0.11 -0.01 0.51 14 1 -0.01 0.24 -0.09 0.00 -0.01 0.00 0.02 -0.25 0.25 15 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.57 -0.23 -0.09 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.70 0.27 0.11 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.09 0.01 -0.01 0.01 0.00 0.00 23 1 0.00 0.01 0.00 -0.08 -0.12 -0.02 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1318.1316 1371.0289 1384.6591 Red. masses -- 1.2696 1.2917 1.5167 Frc consts -- 1.2997 1.4305 1.7133 IR Inten -- 0.4068 0.5290 2.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 0.01 0.03 4 6 0.00 0.00 0.00 -0.01 0.01 0.07 0.05 0.04 -0.14 5 6 0.00 0.00 0.00 0.00 -0.10 0.04 -0.03 -0.11 0.07 6 6 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.05 0.00 7 1 0.00 0.00 0.00 -0.10 -0.04 0.31 0.07 0.00 -0.16 8 1 0.00 0.00 0.00 -0.03 -0.31 0.16 -0.01 -0.03 -0.01 9 1 0.00 0.00 0.00 0.11 -0.26 -0.15 -0.07 0.14 0.10 10 1 0.00 0.00 0.00 0.03 -0.01 -0.15 -0.10 -0.11 0.68 11 1 0.00 -0.01 0.00 -0.03 0.41 -0.21 -0.01 0.10 0.00 12 1 0.00 0.00 0.00 -0.03 0.30 0.19 0.00 0.06 0.01 13 1 0.00 0.00 -0.01 0.06 0.03 -0.41 -0.05 0.04 0.17 14 1 0.00 0.00 0.00 -0.02 0.28 -0.15 -0.02 0.49 -0.34 15 6 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.16 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.55 -0.20 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.28 0.57 0.10 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1419.8391 1456.6723 1465.5119 Red. masses -- 1.5862 1.6786 1.3546 Frc consts -- 1.8841 2.0986 1.7141 IR Inten -- 1.5747 0.1613 8.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.03 -0.08 0.10 0.00 0.00 -0.01 2 6 0.01 0.04 -0.04 0.04 0.07 -0.11 0.00 0.00 0.01 3 6 -0.04 0.04 0.08 -0.05 0.06 0.08 0.00 0.00 0.00 4 6 0.04 -0.04 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.11 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.09 -0.01 0.00 0.11 0.02 0.00 0.00 0.00 7 1 -0.13 -0.03 0.40 0.14 -0.03 -0.43 -0.01 0.00 0.02 8 1 -0.03 -0.40 0.19 -0.01 -0.43 0.14 0.00 0.02 -0.01 9 1 0.09 -0.27 -0.10 0.16 -0.42 -0.20 -0.01 0.02 0.01 10 1 -0.02 0.02 0.22 0.02 -0.08 -0.05 0.00 -0.01 -0.01 11 1 0.01 -0.32 0.22 -0.05 -0.10 -0.03 -0.01 0.00 -0.01 12 1 -0.04 0.22 0.21 0.05 -0.38 -0.31 0.00 0.02 0.01 13 1 -0.05 -0.07 0.39 0.07 -0.03 -0.07 0.01 0.00 0.00 14 1 0.03 -0.15 0.05 0.03 -0.07 -0.06 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.04 -0.02 18 1 0.01 0.00 0.00 0.04 0.01 0.01 0.65 0.25 0.11 19 1 0.01 0.00 0.00 0.03 0.01 0.01 0.57 0.22 0.10 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.20 -0.05 0.02 23 1 0.00 0.00 0.00 0.01 0.01 0.00 0.11 0.18 0.03 46 47 48 A A A Frequencies -- 1501.0170 1515.4019 1566.1611 Red. masses -- 1.0840 1.1008 1.1058 Frc consts -- 1.4390 1.4894 1.5980 IR Inten -- 2.0669 2.4631 7.7591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.02 0.03 -0.01 0.04 -0.07 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.07 -0.01 -0.02 -0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 -0.04 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 10 1 -0.02 -0.32 -0.02 0.04 0.63 0.08 0.00 -0.01 0.00 11 1 0.50 0.16 0.36 0.25 0.07 0.17 0.00 0.00 0.00 12 1 0.00 -0.02 -0.02 0.01 -0.04 -0.03 0.00 0.00 0.00 13 1 0.29 -0.09 0.06 -0.59 0.17 -0.14 0.01 0.00 0.00 14 1 -0.27 0.27 0.49 -0.14 0.14 0.23 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.02 18 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.27 0.60 0.24 19 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 0.43 -0.55 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1656.7695 1702.8998 1721.3804 Red. masses -- 6.9665 5.7458 5.3325 Frc consts -- 11.2665 9.8169 9.3098 IR Inten -- 2.3389 25.6989 1.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.36 0.00 0.00 0.00 0.08 -0.13 -0.26 2 6 -0.01 0.34 -0.09 0.00 0.01 0.00 -0.04 0.32 0.01 3 6 0.07 -0.34 -0.03 0.00 -0.01 0.00 0.07 -0.31 -0.05 4 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 5 6 0.01 0.01 0.04 0.00 0.00 0.00 0.01 -0.03 -0.03 6 6 0.07 -0.19 -0.32 0.00 0.00 0.00 -0.06 0.16 0.24 7 1 0.06 0.15 -0.13 0.00 0.00 0.00 -0.12 -0.23 0.33 8 1 -0.07 -0.05 0.14 0.00 0.00 0.01 -0.12 -0.24 0.33 9 1 -0.14 0.08 0.25 0.00 0.00 0.01 -0.15 0.12 0.25 10 1 -0.01 0.08 0.07 0.00 0.01 0.00 0.00 0.08 0.03 11 1 0.06 0.30 -0.03 0.00 0.00 0.00 -0.08 -0.12 -0.07 12 1 0.04 0.32 -0.01 0.00 0.00 0.00 -0.03 -0.29 -0.02 13 1 -0.15 0.06 0.24 -0.01 0.00 0.00 -0.14 0.08 0.07 14 1 -0.03 0.11 0.04 0.00 0.00 0.00 0.03 -0.05 -0.05 15 6 -0.01 0.00 0.00 0.44 0.10 0.06 -0.01 0.00 0.00 16 6 0.01 0.00 0.00 -0.40 -0.22 -0.08 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.02 -0.06 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 -0.23 0.47 0.03 0.00 -0.01 0.00 23 1 0.01 0.00 0.00 -0.16 0.51 0.04 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2971.3776 2983.7651 3010.1089 Red. masses -- 1.0724 1.0736 1.0687 Frc consts -- 5.5787 5.6316 5.7052 IR Inten -- 117.3040 35.8688 18.5526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.02 -0.01 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.03 -0.01 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 -0.01 0.00 0.00 -0.20 0.01 -0.04 0.93 -0.03 0.16 11 1 0.00 0.00 0.00 -0.11 0.04 0.09 -0.08 0.04 0.08 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.10 -0.24 -0.03 14 1 0.01 0.00 0.00 0.88 0.21 0.32 0.16 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.33 0.92 0.00 0.01 -0.01 0.00 0.00 0.01 19 1 0.06 -0.10 -0.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3074.8958 3080.6893 3115.6831 Red. masses -- 1.0917 1.0893 1.0974 Frc consts -- 6.0815 6.0913 6.2767 IR Inten -- 34.4347 25.0491 49.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.06 -0.02 -0.05 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.22 -0.03 0.04 -0.10 0.01 -0.02 0.00 0.00 0.00 11 1 -0.05 0.02 0.06 -0.63 0.30 0.68 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.01 0.03 -0.05 0.00 0.00 0.00 13 1 0.30 0.91 0.09 -0.01 -0.04 -0.01 0.00 0.00 0.00 14 1 0.07 0.02 0.03 -0.13 -0.04 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.13 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.66 0.64 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3163.4724 3171.3972 3185.1268 Red. masses -- 1.0837 1.0858 1.0963 Frc consts -- 6.3900 6.4342 6.5530 IR Inten -- 0.8452 6.0505 54.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 -0.05 -0.01 2 6 -0.01 0.02 0.03 -0.02 0.02 0.03 -0.01 0.02 0.02 3 6 0.01 0.01 -0.02 0.01 0.03 -0.05 -0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.01 -0.03 0.05 7 1 0.00 0.65 0.07 0.00 -0.24 -0.02 0.00 0.53 0.06 8 1 0.17 -0.19 -0.33 0.21 -0.23 -0.41 0.13 -0.15 -0.25 9 1 -0.07 -0.16 0.23 -0.16 -0.38 0.54 0.11 0.26 -0.37 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.02 12 1 -0.13 -0.31 0.44 0.10 0.26 -0.36 0.14 0.35 -0.49 13 1 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.01 0.02 0.00 14 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3195.5038 3296.3075 3322.2701 Red. masses -- 1.0984 1.0900 1.1127 Frc consts -- 6.6082 6.9778 7.2358 IR Inten -- 25.2790 19.4576 4.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.47 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.30 0.54 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 -0.27 0.37 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.17 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 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 0.05 0.01 -0.03 -0.07 -0.01 16 6 0.00 0.00 0.00 0.06 -0.03 0.01 0.06 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.21 -0.54 -0.07 0.29 0.75 0.10 23 1 0.00 0.00 0.00 -0.73 0.35 -0.06 -0.52 0.25 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 -- 863.095223847.300084043.20312 X 1.00000 0.00030 0.00216 Y -0.00031 1.00000 0.00288 Z -0.00216 -0.00288 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10035 0.02251 0.02142 Rotational constants (GHZ): 2.09101 0.46909 0.44636 Zero-point vibrational energy 505147.3 (Joules/Mol) 120.73309 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.69 25.77 57.22 62.18 74.37 (Kelvin) 85.54 233.15 283.13 438.78 697.61 735.34 749.93 824.69 973.15 1038.88 1053.64 1111.35 1126.90 1157.54 1233.99 1270.50 1347.97 1360.59 1395.40 1399.84 1424.24 1448.36 1457.00 1471.77 1518.90 1552.48 1611.09 1680.35 1702.10 1735.16 1736.10 1747.38 1757.70 1846.65 1896.50 1972.60 1992.21 2042.83 2095.82 2108.54 2159.63 2180.32 2253.35 2383.72 2450.09 2476.68 4275.14 4292.97 4330.87 4424.08 4432.42 4482.77 4551.53 4562.93 4582.68 4597.61 4742.65 4780.00 Zero-point correction= 0.192400 (Hartree/Particle) Thermal correction to Energy= 0.204117 Thermal correction to Enthalpy= 0.205061 Thermal correction to Gibbs Free Energy= 0.148972 Sum of electronic and zero-point Energies= -500.340237 Sum of electronic and thermal Energies= -500.328520 Sum of electronic and thermal Enthalpies= -500.327576 Sum of electronic and thermal Free Energies= -500.383666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.085 39.993 118.050 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.974 Vibrational 126.308 34.031 46.108 Vibration 1 0.593 1.987 7.839 Vibration 2 0.593 1.986 6.853 Vibration 3 0.594 1.981 5.271 Vibration 4 0.595 1.980 5.106 Vibration 5 0.596 1.977 4.752 Vibration 6 0.597 1.974 4.475 Vibration 7 0.622 1.889 2.526 Vibration 8 0.636 1.844 2.163 Vibration 9 0.696 1.664 1.390 Vibration 10 0.841 1.284 0.697 Vibration 11 0.866 1.225 0.631 Vibration 12 0.876 1.203 0.607 Vibration 13 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.300517D-68 -68.522131 -157.778038 Total V=0 0.945660D+20 19.975735 45.995830 Vib (Bot) 0.310794D-82 -82.507527 -189.980602 Vib (Bot) 1 0.190008D+02 1.278772 2.944482 Vib (Bot) 2 0.115667D+02 1.063210 2.448132 Vib (Bot) 3 0.520261D+01 0.716222 1.649161 Vib (Bot) 4 0.478616D+01 0.679987 1.565728 Vib (Bot) 5 0.399883D+01 0.601933 1.386003 Vib (Bot) 6 0.347377D+01 0.540801 1.245240 Vib (Bot) 7 0.124675D+01 0.095780 0.220543 Vib (Bot) 8 0.101451D+01 0.006256 0.014405 Vib (Bot) 9 0.621848D+00 -0.206315 -0.475059 Vib (Bot) 10 0.343495D+00 -0.464080 -1.068584 Vib (Bot) 11 0.318396D+00 -0.497032 -1.144459 Vib (Bot) 12 0.309334D+00 -0.509573 -1.173334 Vib (Bot) 13 0.267662D+00 -0.572414 -1.318032 Vib (V=0) 0.978001D+06 5.990339 13.793266 Vib (V=0) 1 0.195074D+02 1.290199 2.970794 Vib (V=0) 2 0.120775D+02 1.081978 2.491346 Vib (V=0) 3 0.572658D+01 0.757896 1.745119 Vib (V=0) 4 0.531220D+01 0.725275 1.670007 Vib (V=0) 5 0.452997D+01 0.656096 1.510716 Vib (V=0) 6 0.400957D+01 0.603098 1.388684 Vib (V=0) 7 0.184328D+01 0.265591 0.611545 Vib (V=0) 8 0.163103D+01 0.212462 0.489212 Vib (V=0) 9 0.129793D+01 0.113252 0.260772 Vib (V=0) 10 0.110662D+01 0.043999 0.101311 Vib (V=0) 11 0.109277D+01 0.038529 0.088716 Vib (V=0) 12 0.108795D+01 0.036610 0.084297 Vib (V=0) 13 0.106714D+01 0.028220 0.064978 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.131165D+07 6.117817 14.086793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002111 0.000000026 0.000006167 2 6 -0.000000459 0.000001633 -0.000001384 3 6 0.000000197 -0.000001854 -0.000001893 4 6 0.000000222 -0.000000472 -0.000001377 5 6 -0.000004397 -0.000004132 -0.000001440 6 6 0.000002076 -0.000000352 -0.000001221 7 1 -0.000000908 0.000000004 -0.000000190 8 1 -0.000000012 -0.000002181 0.000001276 9 1 0.000000291 -0.000000268 -0.000000031 10 1 0.000000403 -0.000000731 -0.000000242 11 1 0.000001443 0.000000989 -0.000000105 12 1 -0.000000750 0.000001095 0.000000751 13 1 0.000000090 0.000000274 0.000000490 14 1 0.000001799 0.000001140 -0.000000741 15 6 0.000008728 -0.000001760 0.000004603 16 6 -0.000000679 -0.000004113 -0.000004271 17 6 0.000003348 0.000003307 0.000002604 18 1 -0.000000166 0.000002243 -0.000001269 19 1 -0.000002807 0.000000875 -0.000003122 20 8 -0.000002024 0.000005191 -0.000000090 21 8 -0.000003947 -0.000005523 -0.000000199 22 1 -0.000002479 0.000000603 -0.000000238 23 1 -0.000002082 0.000004005 0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008728 RMS 0.000002461 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 0.000010305 RMS 0.000001738 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00005 0.00026 0.00167 0.00209 0.00279 Eigenvalues --- 0.00349 0.00675 0.00751 0.01124 0.01206 Eigenvalues --- 0.01713 0.01801 0.02006 0.02434 0.02632 Eigenvalues --- 0.03129 0.03238 0.04014 0.04177 0.04997 Eigenvalues --- 0.05596 0.06421 0.06632 0.07902 0.08249 Eigenvalues --- 0.09086 0.09448 0.10217 0.10439 0.11054 Eigenvalues --- 0.11245 0.11388 0.11689 0.12459 0.12498 Eigenvalues --- 0.17760 0.18231 0.19265 0.20083 0.23618 Eigenvalues --- 0.25832 0.26333 0.27197 0.28289 0.28867 Eigenvalues --- 0.31759 0.32116 0.32268 0.32848 0.33676 Eigenvalues --- 0.33973 0.34937 0.35667 0.35709 0.35804 Eigenvalues --- 0.35897 0.36456 0.38309 0.38566 0.41446 Eigenvalues --- 0.56084 0.57390 0.58780 Angle between quadratic step and forces= 83.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036670 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77322 0.00000 0.00000 -0.00001 -0.00001 2.77321 R2 2.54161 0.00000 0.00000 0.00001 0.00001 2.54161 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R6 2.85680 0.00000 0.00000 0.00000 0.00000 2.85680 R7 2.05607 0.00000 0.00000 0.00000 0.00000 2.05607 R8 2.91127 0.00000 0.00000 0.00000 0.00000 2.91128 R9 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 R10 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.85792 0.00000 0.00000 0.00001 0.00001 2.85793 R12 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R13 2.08563 0.00000 0.00000 -0.00001 -0.00001 2.08562 R14 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R15 5.01874 0.00000 0.00000 0.00024 0.00024 5.01898 R16 2.51309 0.00000 0.00000 0.00001 0.00001 2.51309 R17 2.62879 -0.00001 0.00000 -0.00002 -0.00002 2.62877 R18 2.03783 0.00000 0.00000 0.00000 0.00000 2.03783 R19 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R20 2.03925 0.00000 0.00000 0.00001 0.00001 2.03925 R21 2.08652 0.00000 0.00000 -0.00001 -0.00001 2.08652 R22 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R23 2.69516 0.00000 0.00000 0.00000 0.00000 2.69516 R24 2.69882 0.00000 0.00000 0.00001 0.00001 2.69883 A1 2.10790 0.00000 0.00000 0.00000 0.00000 2.10790 A2 2.06883 0.00000 0.00000 0.00001 0.00001 2.06884 A3 2.10606 0.00000 0.00000 -0.00001 -0.00001 2.10605 A4 2.10558 0.00000 0.00000 -0.00001 -0.00001 2.10558 A5 2.06843 0.00000 0.00000 0.00001 0.00001 2.06845 A6 2.10901 0.00000 0.00000 -0.00001 -0.00001 2.10900 A7 2.10569 0.00000 0.00000 0.00001 0.00001 2.10570 A8 2.10543 0.00000 0.00000 -0.00001 -0.00001 2.10542 A9 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A10 1.95581 0.00000 0.00000 0.00001 0.00001 1.95582 A11 1.89580 0.00000 0.00000 -0.00001 -0.00001 1.89579 A12 1.93217 0.00000 0.00000 -0.00001 -0.00001 1.93216 A13 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A14 1.91660 0.00000 0.00000 0.00001 0.00001 1.91662 A15 1.85131 0.00000 0.00000 0.00000 0.00000 1.85131 A16 1.95600 0.00000 0.00000 0.00000 0.00000 1.95599 A17 1.91555 0.00000 0.00000 -0.00001 -0.00001 1.91554 A18 1.91654 0.00000 0.00000 0.00002 0.00002 1.91657 A19 1.93273 0.00000 0.00000 -0.00001 -0.00001 1.93272 A20 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A21 1.85135 0.00000 0.00000 0.00001 0.00001 1.85135 A22 2.10330 0.00000 0.00000 0.00001 0.00001 2.10331 A23 2.10707 0.00000 0.00000 -0.00001 -0.00001 2.10706 A24 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 A25 2.66446 -0.00001 0.00000 -0.00009 -0.00009 2.66437 A26 1.93034 0.00000 0.00000 0.00001 0.00001 1.93035 A27 2.31272 0.00000 0.00000 -0.00003 -0.00003 2.31269 A28 2.03919 0.00000 0.00000 0.00002 0.00002 2.03921 A29 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A30 2.32591 0.00000 0.00000 -0.00003 -0.00003 2.32588 A31 2.03389 0.00000 0.00000 0.00002 0.00002 2.03391 A32 1.93631 0.00000 0.00000 0.00003 0.00003 1.93634 A33 1.91144 0.00000 0.00000 -0.00001 -0.00001 1.91143 A34 1.90981 0.00000 0.00000 -0.00001 -0.00001 1.90980 A35 1.91650 0.00000 0.00000 0.00001 0.00001 1.91651 A36 1.91565 0.00000 0.00000 -0.00003 -0.00003 1.91562 A37 1.87303 0.00000 0.00000 0.00001 0.00001 1.87304 A38 1.81470 0.00000 0.00000 -0.00001 -0.00001 1.81469 A39 1.81609 0.00000 0.00000 0.00014 0.00014 1.81623 A40 2.43112 0.00000 0.00000 0.00030 0.00030 2.43142 A41 1.81703 0.00000 0.00000 -0.00002 -0.00002 1.81701 D1 0.23262 0.00000 0.00000 -0.00002 -0.00002 0.23260 D2 -2.92831 0.00000 0.00000 -0.00001 -0.00001 -2.92832 D3 -2.93875 0.00000 0.00000 -0.00005 -0.00005 -2.93880 D4 0.18351 0.00000 0.00000 -0.00004 -0.00004 0.18346 D5 0.03409 0.00000 0.00000 -0.00001 -0.00001 0.03408 D6 3.09325 0.00000 0.00000 -0.00002 -0.00002 3.09323 D7 -3.07709 0.00000 0.00000 0.00002 0.00002 -3.07707 D8 -0.01793 0.00000 0.00000 0.00001 0.00001 -0.01792 D9 0.03619 0.00000 0.00000 0.00001 0.00001 0.03620 D10 3.10661 0.00000 0.00000 0.00000 0.00000 3.10661 D11 -3.08561 0.00000 0.00000 0.00001 0.00001 -3.08560 D12 -0.01520 0.00000 0.00000 -0.00001 -0.00001 -0.01520 D13 -0.51538 0.00000 0.00000 0.00001 0.00001 -0.51537 D14 1.59559 0.00000 0.00000 0.00001 0.00001 1.59560 D15 -2.66156 0.00000 0.00000 0.00000 0.00000 -2.66156 D16 2.69596 0.00000 0.00000 0.00003 0.00003 2.69599 D17 -1.47625 0.00000 0.00000 0.00002 0.00002 -1.47622 D18 0.54978 0.00000 0.00000 0.00001 0.00001 0.54980 D19 0.72016 0.00000 0.00000 -0.00004 -0.00004 0.72011 D20 2.87520 0.00000 0.00000 -0.00007 -0.00007 2.87513 D21 -1.37931 0.00000 0.00000 -0.00005 -0.00005 -1.37936 D22 -1.38319 0.00000 0.00000 -0.00003 -0.00003 -1.38323 D23 0.77184 0.00000 0.00000 -0.00006 -0.00006 0.77179 D24 2.80052 0.00000 0.00000 -0.00004 -0.00004 2.80048 D25 2.87511 0.00000 0.00000 -0.00004 -0.00004 2.87507 D26 -1.25303 0.00000 0.00000 -0.00007 -0.00007 -1.25310 D27 0.77565 0.00000 0.00000 -0.00005 -0.00005 0.77559 D28 -1.86719 0.00000 0.00000 0.00098 0.00098 -1.86621 D29 0.27240 0.00000 0.00000 0.00098 0.00098 0.27338 D30 2.33843 0.00000 0.00000 0.00100 0.00100 2.33943 D31 -0.51333 0.00000 0.00000 0.00004 0.00004 -0.51329 D32 2.70897 0.00000 0.00000 0.00005 0.00005 2.70901 D33 -2.65868 0.00000 0.00000 0.00006 0.00006 -2.65862 D34 0.56361 0.00000 0.00000 0.00007 0.00007 0.56369 D35 1.60235 0.00000 0.00000 0.00006 0.00006 1.60241 D36 -1.45854 0.00000 0.00000 0.00007 0.00007 -1.45847 D37 0.93096 0.00000 0.00000 -0.00135 -0.00135 0.92961 D38 -3.03877 0.00000 0.00000 -0.00072 -0.00072 -3.03949 D39 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D40 -3.09692 0.00000 0.00000 -0.00003 -0.00003 -3.09696 D41 3.09240 0.00000 0.00000 -0.00003 -0.00003 3.09237 D42 -0.00442 0.00000 0.00000 -0.00010 -0.00010 -0.00452 D43 -0.20700 0.00000 0.00000 -0.00003 -0.00003 -0.20703 D44 2.97514 0.00000 0.00000 0.00002 0.00002 2.97516 D45 2.83030 0.00000 0.00000 0.00052 0.00052 2.83082 D46 0.20699 0.00000 0.00000 -0.00002 -0.00002 0.20698 D47 -0.34772 0.00000 0.00000 0.00057 0.00057 -0.34716 D48 -2.97103 0.00000 0.00000 0.00004 0.00004 -2.97100 D49 -1.74078 0.00000 0.00000 0.00003 0.00003 -1.74075 D50 2.41215 0.00000 0.00000 0.00000 0.00000 2.41215 D51 0.33078 0.00000 0.00000 0.00003 0.00003 0.33081 D52 -0.57206 0.00000 0.00000 -0.00069 -0.00069 -0.57275 D53 1.74115 0.00000 0.00000 -0.00002 -0.00002 1.74113 D54 1.55661 0.00000 0.00000 -0.00068 -0.00068 1.55593 D55 -2.41337 0.00000 0.00000 -0.00001 -0.00001 -2.41338 D56 -2.64467 0.00000 0.00000 -0.00068 -0.00068 -2.64535 D57 -0.33147 0.00000 0.00000 -0.00001 -0.00001 -0.33147 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-2.973231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4675 -DE/DX = 0.0 ! ! R2 R(1,6) 1.345 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1023 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.096 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0882 -DE/DX = 0.0 ! ! R15 R(10,21) 2.6558 -DE/DX = 0.0 ! ! R16 R(15,16) 1.3299 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3911 -DE/DX = 0.0 ! ! R18 R(15,22) 1.0784 -DE/DX = 0.0 ! ! R19 R(16,21) 1.3925 -DE/DX = 0.0 ! ! R20 R(16,23) 1.0791 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1041 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4262 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4282 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7739 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5353 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6685 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.641 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5124 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6469 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6323 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.5985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.0599 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.6213 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.7054 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3758 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.8133 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.072 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.0703 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7528 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.8099 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.7375 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2054 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.0744 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5102 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7262 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5993 -DE/DX = 0.0 ! ! A25 A(4,10,21) 152.6621 -DE/DX = 0.0 ! ! A26 A(16,15,20) 110.6003 -DE/DX = 0.0 ! ! A27 A(16,15,22) 132.5093 -DE/DX = 0.0 ! ! A28 A(20,15,22) 116.837 -DE/DX = 0.0 ! ! A29 A(15,16,21) 110.1583 -DE/DX = 0.0 ! ! A30 A(15,16,23) 133.2647 -DE/DX = 0.0 ! ! A31 A(21,16,23) 116.5331 -DE/DX = 0.0 ! ! A32 A(18,17,19) 110.9425 -DE/DX = 0.0 ! ! A33 A(18,17,20) 109.5174 -DE/DX = 0.0 ! ! A34 A(18,17,21) 109.424 -DE/DX = 0.0 ! ! A35 A(19,17,20) 109.8074 -DE/DX = 0.0 ! ! A36 A(19,17,21) 109.7589 -DE/DX = 0.0 ! ! A37 A(20,17,21) 107.3165 -DE/DX = 0.0 ! ! A38 A(15,20,17) 103.9746 -DE/DX = 0.0 ! ! A39 A(10,21,16) 104.0545 -DE/DX = 0.0 ! ! A40 A(10,21,17) 139.2932 -DE/DX = 0.0 ! ! A41 A(16,21,17) 104.108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.3279 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.78 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -168.3781 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.5141 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9533 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.2302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.3042 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.0273 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.0737 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9955 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.7926 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.8707 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -29.5293 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 91.4208 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -152.4964 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 154.4672 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -84.5827 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 31.5002 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 41.2619 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 164.7366 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -79.0286 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -79.2512 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 44.2234 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 160.4582 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 164.7318 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -71.7936 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 44.4413 -DE/DX = 0.0 ! ! D28 D(3,4,10,21) -106.9823 -DE/DX = 0.0 ! ! D29 D(5,4,10,21) 15.6072 -DE/DX = 0.0 ! ! D30 D(13,4,10,21) 133.9824 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.4118 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 155.2123 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -152.3313 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 32.2927 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 91.8076 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -83.5683 -DE/DX = 0.0 ! ! D37 D(4,10,21,16) 53.3398 -DE/DX = 0.0 ! ! D38 D(4,10,21,17) -174.1088 -DE/DX = 0.0 ! ! D39 D(20,15,16,21) -0.0058 -DE/DX = 0.0 ! ! D40 D(20,15,16,23) -177.4407 -DE/DX = 0.0 ! ! D41 D(22,15,16,21) 177.1814 -DE/DX = 0.0 ! ! D42 D(22,15,16,23) -0.2534 -DE/DX = 0.0 ! ! D43 D(16,15,20,17) -11.8602 -DE/DX = 0.0 ! ! D44 D(22,15,20,17) 170.4633 -DE/DX = 0.0 ! ! D45 D(15,16,21,10) 162.1644 -DE/DX = 0.0 ! ! D46 D(15,16,21,17) 11.8599 -DE/DX = 0.0 ! ! D47 D(23,16,21,10) -19.9232 -DE/DX = 0.0 ! ! D48 D(23,16,21,17) -170.2277 -DE/DX = 0.0 ! ! D49 D(18,17,20,15) -99.7393 -DE/DX = 0.0 ! ! D50 D(19,17,20,15) 138.2058 -DE/DX = 0.0 ! ! D51 D(21,17,20,15) 18.9524 -DE/DX = 0.0 ! ! D52 D(18,17,21,10) -32.7765 -DE/DX = 0.0 ! ! D53 D(18,17,21,16) 99.7603 -DE/DX = 0.0 ! ! D54 D(19,17,21,10) 89.187 -DE/DX = 0.0 ! ! D55 D(19,17,21,16) -138.2762 -DE/DX = 0.0 ! ! D56 D(20,17,21,10) -151.5284 -DE/DX = 0.0 ! ! D57 D(20,17,21,16) -18.9916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|LO915|19-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||exo_initial_B3LYP||0,1|C,-2.3864525843,1.3171826502,-0.0666 85873|C,-2.6538351015,0.7009597704,1.2380768163|C,-2.3950310142,-0.600 6593544,1.4464320812|C,-1.7794377894,-1.4480749236,0.3563278983|C,-2.1 649025073,-0.9511597629,-1.0500429022|C,-2.1344844941,0.5577231335,-1. 1477276084|H,-2.4242249211,2.4016776733,-0.1468650682|H,-3.0484236182, 1.3256647824,2.0362061308|H,-2.5628276727,-1.0498362054,2.4231001019|H ,-0.6829509659,-1.4206587332,0.4660877708|H,-1.5013672738,-1.401858637 5,-1.7969093641|H,-1.980589719,1.0135372348,-2.1238340233|H,-2.0698920 172,-2.4991341361,0.4717132693|H,-3.1840147418,-1.2924696393,-1.301042 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MECHANISM FICTION Job cpu time: 0 days 0 hours 30 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 18:31:57 2018.