Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040115/Gau-20289.inp" -scrdir="/home/scan-user-1/run/10040115/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20290. 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: ES64L-G09RevD.01 24-Apr-2013 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.428887.cx1/rwf --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.68812 0.4935 -0.95506 C 0.85666 1.22209 -0.16052 C 0.73076 -1.51199 -0.02899 C 1.62918 -0.9421 -0.88307 H 2.26749 0.94779 -1.7532 C -0.28885 0.77521 -0.82993 H 0.10777 1.49759 -1.5119 C -0.30105 -0.59281 -0.74724 H 0.02752 -1.39019 -1.38399 H 0.52149 -2.58264 -0.05555 H 0.72271 2.29363 -0.30989 C 0.31436 -0.82807 1.24714 H -0.69433 -1.17199 1.55248 H 1.0033 -1.17393 2.04744 C 0.35762 0.70908 1.16224 H -0.64158 1.13823 1.38213 H 1.03268 1.10446 1.9511 C -2.02816 0.19319 0.56086 H -1.9173 0.25334 1.65079 O -1.36236 -1.00981 0.08969 O -1.32456 1.31567 -0.0405 H -3.05889 0.18911 0.18201 H 2.16695 -1.52136 -1.62661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3614 estimate D2E/DX2 ! ! R2 R(1,4) 1.4386 estimate D2E/DX2 ! ! R3 R(1,5) 1.0859 estimate D2E/DX2 ! ! R4 R(2,6) 1.4 estimate D2E/DX2 ! ! R5 R(2,11) 1.0902 estimate D2E/DX2 ! ! R6 R(2,15) 1.504 estimate D2E/DX2 ! ! R7 R(3,4) 1.3643 estimate D2E/DX2 ! ! R8 R(3,8) 1.5574 estimate D2E/DX2 ! ! R9 R(3,10) 1.0912 estimate D2E/DX2 ! ! R10 R(3,12) 1.5065 estimate D2E/DX2 ! ! R11 R(4,23) 1.0852 estimate D2E/DX2 ! ! R12 R(6,7) 1.0697 estimate D2E/DX2 ! ! R13 R(6,8) 1.3706 estimate D2E/DX2 ! ! R14 R(6,21) 1.41 estimate D2E/DX2 ! ! R15 R(8,9) 1.072 estimate D2E/DX2 ! ! R16 R(8,20) 1.4145 estimate D2E/DX2 ! ! R17 R(12,13) 1.1086 estimate D2E/DX2 ! ! R18 R(12,14) 1.1112 estimate D2E/DX2 ! ! R19 R(12,15) 1.5401 estimate D2E/DX2 ! ! R20 R(15,16) 1.1095 estimate D2E/DX2 ! ! R21 R(15,17) 1.111 estimate D2E/DX2 ! ! R22 R(18,19) 1.0972 estimate D2E/DX2 ! ! R23 R(18,20) 1.4534 estimate D2E/DX2 ! ! R24 R(18,21) 1.4549 estimate D2E/DX2 ! ! R25 R(18,22) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.6741 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.0688 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.4333 estimate D2E/DX2 ! ! A4 A(1,2,6) 92.8562 estimate D2E/DX2 ! ! A5 A(1,2,11) 121.4065 estimate D2E/DX2 ! ! A6 A(1,2,15) 122.2352 estimate D2E/DX2 ! ! A7 A(6,2,11) 98.4935 estimate D2E/DX2 ! ! A8 A(6,2,15) 92.3017 estimate D2E/DX2 ! ! A9 A(11,2,15) 114.5202 estimate D2E/DX2 ! ! A10 A(4,3,8) 84.3207 estimate D2E/DX2 ! ! A11 A(4,3,10) 121.3913 estimate D2E/DX2 ! ! A12 A(4,3,12) 121.5101 estimate D2E/DX2 ! ! A13 A(8,3,10) 116.155 estimate D2E/DX2 ! ! A14 A(8,3,12) 86.5374 estimate D2E/DX2 ! ! A15 A(10,3,12) 114.3943 estimate D2E/DX2 ! ! A16 A(1,4,3) 118.3683 estimate D2E/DX2 ! ! A17 A(1,4,23) 118.5605 estimate D2E/DX2 ! ! A18 A(3,4,23) 122.1607 estimate D2E/DX2 ! ! A19 A(2,6,7) 77.6373 estimate D2E/DX2 ! ! A20 A(2,6,8) 107.2802 estimate D2E/DX2 ! ! A21 A(2,6,21) 102.1794 estimate D2E/DX2 ! ! A22 A(7,6,8) 135.7115 estimate D2E/DX2 ! ! A23 A(7,6,21) 111.7441 estimate D2E/DX2 ! ! A24 A(8,6,21) 110.0155 estimate D2E/DX2 ! ! A25 A(3,8,6) 127.6646 estimate D2E/DX2 ! ! A26 A(3,8,9) 68.3991 estimate D2E/DX2 ! ! A27 A(3,8,20) 92.8793 estimate D2E/DX2 ! ! A28 A(6,8,9) 134.7373 estimate D2E/DX2 ! ! A29 A(6,8,20) 109.6722 estimate D2E/DX2 ! ! A30 A(9,8,20) 111.2323 estimate D2E/DX2 ! ! A31 A(3,12,13) 110.1182 estimate D2E/DX2 ! ! A32 A(3,12,14) 107.3025 estimate D2E/DX2 ! ! A33 A(3,12,15) 113.4932 estimate D2E/DX2 ! ! A34 A(13,12,14) 105.6169 estimate D2E/DX2 ! ! A35 A(13,12,15) 110.5101 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4473 estimate D2E/DX2 ! ! A37 A(2,15,12) 113.469 estimate D2E/DX2 ! ! A38 A(2,15,16) 109.9504 estimate D2E/DX2 ! ! A39 A(2,15,17) 107.5469 estimate D2E/DX2 ! ! A40 A(12,15,16) 110.4775 estimate D2E/DX2 ! ! A41 A(12,15,17) 109.4583 estimate D2E/DX2 ! ! A42 A(16,15,17) 105.5958 estimate D2E/DX2 ! ! A43 A(19,18,20) 108.7303 estimate D2E/DX2 ! ! A44 A(19,18,21) 108.629 estimate D2E/DX2 ! ! A45 A(19,18,22) 115.9602 estimate D2E/DX2 ! ! A46 A(20,18,21) 106.4426 estimate D2E/DX2 ! ! A47 A(20,18,22) 108.3638 estimate D2E/DX2 ! ! A48 A(21,18,22) 108.3117 estimate D2E/DX2 ! ! A49 A(8,20,18) 106.949 estimate D2E/DX2 ! ! A50 A(6,21,18) 106.9142 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -66.3129 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -168.0679 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 28.2182 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 103.1259 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 1.3709 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -162.343 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.6441 estimate D2E/DX2 ! ! D8 D(2,1,4,23) 169.9649 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -169.1827 estimate D2E/DX2 ! ! D10 D(5,1,4,23) 0.1381 estimate D2E/DX2 ! ! D11 D(1,2,6,7) -76.579 estimate D2E/DX2 ! ! D12 D(1,2,6,8) 57.7905 estimate D2E/DX2 ! ! D13 D(1,2,6,21) 173.5026 estimate D2E/DX2 ! ! D14 D(11,2,6,7) 45.7643 estimate D2E/DX2 ! ! D15 D(11,2,6,8) -179.8662 estimate D2E/DX2 ! ! D16 D(11,2,6,21) -64.1541 estimate D2E/DX2 ! ! D17 D(15,2,6,7) 160.9756 estimate D2E/DX2 ! ! D18 D(15,2,6,8) -64.6549 estimate D2E/DX2 ! ! D19 D(15,2,6,21) 51.0572 estimate D2E/DX2 ! ! D20 D(1,2,15,12) -26.0202 estimate D2E/DX2 ! ! D21 D(1,2,15,16) -150.3072 estimate D2E/DX2 ! ! D22 D(1,2,15,17) 95.1893 estimate D2E/DX2 ! ! D23 D(6,2,15,12) 68.8158 estimate D2E/DX2 ! ! D24 D(6,2,15,16) -55.4712 estimate D2E/DX2 ! ! D25 D(6,2,15,17) -169.9747 estimate D2E/DX2 ! ! D26 D(11,2,15,12) 169.2323 estimate D2E/DX2 ! ! D27 D(11,2,15,16) 44.9453 estimate D2E/DX2 ! ! D28 D(11,2,15,17) -69.5581 estimate D2E/DX2 ! ! D29 D(8,3,4,1) 52.0976 estimate D2E/DX2 ! ! D30 D(8,3,4,23) -116.8176 estimate D2E/DX2 ! ! D31 D(10,3,4,1) 169.3717 estimate D2E/DX2 ! ! D32 D(10,3,4,23) 0.4565 estimate D2E/DX2 ! ! D33 D(12,3,4,1) -30.3081 estimate D2E/DX2 ! ! D34 D(12,3,4,23) 160.7766 estimate D2E/DX2 ! ! D35 D(4,3,8,6) -59.4746 estimate D2E/DX2 ! ! D36 D(4,3,8,9) 71.1188 estimate D2E/DX2 ! ! D37 D(4,3,8,20) -177.1605 estimate D2E/DX2 ! ! D38 D(10,3,8,6) 178.2273 estimate D2E/DX2 ! ! D39 D(10,3,8,9) -51.1793 estimate D2E/DX2 ! ! D40 D(10,3,8,20) 60.5414 estimate D2E/DX2 ! ! D41 D(12,3,8,6) 62.6799 estimate D2E/DX2 ! ! D42 D(12,3,8,9) -166.7267 estimate D2E/DX2 ! ! D43 D(12,3,8,20) -55.0059 estimate D2E/DX2 ! ! D44 D(4,3,12,13) 154.3111 estimate D2E/DX2 ! ! D45 D(4,3,12,14) -91.2075 estimate D2E/DX2 ! ! D46 D(4,3,12,15) 29.8331 estimate D2E/DX2 ! ! D47 D(8,3,12,13) 73.1341 estimate D2E/DX2 ! ! D48 D(8,3,12,14) -172.3846 estimate D2E/DX2 ! ! D49 D(8,3,12,15) -51.344 estimate D2E/DX2 ! ! D50 D(10,3,12,13) -44.089 estimate D2E/DX2 ! ! D51 D(10,3,12,14) 70.3923 estimate D2E/DX2 ! ! D52 D(10,3,12,15) -168.5671 estimate D2E/DX2 ! ! D53 D(2,6,8,3) 1.1169 estimate D2E/DX2 ! ! D54 D(2,6,8,9) -95.2078 estimate D2E/DX2 ! ! D55 D(2,6,8,20) 111.1978 estimate D2E/DX2 ! ! D56 D(7,6,8,3) 90.991 estimate D2E/DX2 ! ! D57 D(7,6,8,9) -5.3337 estimate D2E/DX2 ! ! D58 D(7,6,8,20) -158.9281 estimate D2E/DX2 ! ! D59 D(21,6,8,3) -109.2769 estimate D2E/DX2 ! ! D60 D(21,6,8,9) 154.3985 estimate D2E/DX2 ! ! D61 D(21,6,8,20) 0.804 estimate D2E/DX2 ! ! D62 D(2,6,21,18) -114.1728 estimate D2E/DX2 ! ! D63 D(7,6,21,18) 164.4382 estimate D2E/DX2 ! ! D64 D(8,6,21,18) -0.4669 estimate D2E/DX2 ! ! D65 D(3,8,20,18) 131.0866 estimate D2E/DX2 ! ! D66 D(6,8,20,18) -0.8042 estimate D2E/DX2 ! ! D67 D(9,8,20,18) -160.9937 estimate D2E/DX2 ! ! D68 D(3,12,15,2) -2.1852 estimate D2E/DX2 ! ! D69 D(3,12,15,16) 121.8155 estimate D2E/DX2 ! ! D70 D(3,12,15,17) -122.3162 estimate D2E/DX2 ! ! D71 D(13,12,15,2) -126.4512 estimate D2E/DX2 ! ! D72 D(13,12,15,16) -2.4504 estimate D2E/DX2 ! ! D73 D(13,12,15,17) 113.4178 estimate D2E/DX2 ! ! D74 D(14,12,15,2) 117.6427 estimate D2E/DX2 ! ! D75 D(14,12,15,16) -118.3566 estimate D2E/DX2 ! ! D76 D(14,12,15,17) -2.4883 estimate D2E/DX2 ! ! D77 D(19,18,20,8) -116.3568 estimate D2E/DX2 ! ! D78 D(21,18,20,8) 0.4994 estimate D2E/DX2 ! ! D79 D(22,18,20,8) 116.8031 estimate D2E/DX2 ! ! D80 D(19,18,21,6) 116.8895 estimate D2E/DX2 ! ! D81 D(20,18,21,6) -0.0343 estimate D2E/DX2 ! ! D82 D(22,18,21,6) -116.3728 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688116 0.493502 -0.955058 2 6 0 0.856663 1.222092 -0.160521 3 6 0 0.730757 -1.511993 -0.028993 4 6 0 1.629178 -0.942104 -0.883069 5 1 0 2.267487 0.947792 -1.753202 6 6 0 -0.288846 0.775213 -0.829930 7 1 0 0.107769 1.497593 -1.511900 8 6 0 -0.301054 -0.592814 -0.747239 9 1 0 0.027523 -1.390188 -1.383988 10 1 0 0.521488 -2.582643 -0.055548 11 1 0 0.722714 2.293630 -0.309891 12 6 0 0.314364 -0.828073 1.247144 13 1 0 -0.694329 -1.171987 1.552482 14 1 0 1.003300 -1.173927 2.047445 15 6 0 0.357623 0.709083 1.162245 16 1 0 -0.641575 1.138226 1.382126 17 1 0 1.032677 1.104460 1.951097 18 6 0 -2.028161 0.193188 0.560863 19 1 0 -1.917296 0.253339 1.650792 20 8 0 -1.362360 -1.009805 0.089695 21 8 0 -1.324561 1.315669 -0.040498 22 1 0 -3.058887 0.189111 0.182010 23 1 0 2.166947 -1.521359 -1.626612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361413 0.000000 3 C 2.407518 2.740141 0.000000 4 C 1.438618 2.408859 1.364324 0.000000 5 H 1.085856 2.145297 3.374163 2.176299 0.000000 6 C 2.000849 1.400000 2.629145 2.575037 2.723427 7 H 1.953399 1.569385 3.412438 2.943167 2.241626 8 C 2.275976 2.231240 1.557370 1.966278 3.159562 9 H 2.547516 3.001392 1.531465 1.736951 3.258820 10 H 3.410690 3.820912 1.091233 2.145492 4.288882 11 H 2.142126 1.090159 3.815984 3.408839 2.506142 12 C 2.912635 2.545345 1.506537 2.505901 3.996305 13 H 3.838965 3.327396 2.155814 3.373935 4.918674 14 H 3.502044 3.261521 2.121358 3.005557 4.532634 15 C 2.509911 1.503970 2.547833 2.920030 3.493478 16 H 3.362373 2.152094 3.301244 3.822983 4.281259 17 H 3.041151 2.122203 3.295108 3.546368 3.907829 18 C 4.024788 3.146625 3.296543 4.092671 4.937298 19 H 4.455011 3.451693 3.598646 4.519625 5.438919 20 O 3.557646 3.157219 2.155787 3.146450 4.517105 21 O 3.254013 2.186527 3.495731 3.812091 3.996435 22 H 4.890768 4.063977 4.159288 4.938825 5.717595 23 H 2.177138 3.375321 2.148282 1.085167 2.474437 6 7 8 9 10 6 C 0.000000 7 H 1.069682 0.000000 8 C 1.370578 2.263105 0.000000 9 H 2.257439 2.891726 1.072016 0.000000 10 H 3.539987 4.352063 2.261511 1.852216 0.000000 11 H 1.897178 1.567373 3.093693 3.899678 4.887046 12 C 2.692326 3.614377 2.100392 2.705753 2.195090 13 H 3.103528 4.142517 2.403917 3.031754 2.460471 14 H 3.707839 4.539595 3.138357 3.574022 2.576664 15 C 2.095484 2.799146 2.403106 3.316505 3.513592 16 H 2.269225 3.010987 2.765257 3.806830 4.155055 17 H 3.096600 3.605877 3.455516 4.284436 4.228790 18 C 2.301798 3.249617 2.304740 3.242739 3.819150 19 H 3.013002 3.956219 3.013098 3.961488 4.111211 20 O 2.276934 3.318648 1.414464 2.061117 2.458414 21 O 1.409965 2.061477 2.278016 3.309797 4.313347 22 H 3.006770 3.822193 3.013395 3.804268 4.534108 23 H 3.455411 3.656151 2.779662 2.157129 2.510399 11 12 13 14 15 11 H 0.000000 12 C 3.512283 0.000000 13 H 4.181739 1.108589 0.000000 14 H 4.202346 1.111184 1.768315 0.000000 15 C 2.193459 1.540106 2.190277 2.178579 0.000000 16 H 2.461536 2.190518 2.317086 2.914501 1.109463 17 H 2.573376 2.178579 2.885074 2.280612 1.110994 18 C 3.568947 2.646012 2.150841 3.642621 2.513916 19 H 3.869976 2.512507 1.880656 3.274798 2.370999 20 O 3.926816 2.045512 1.616265 3.075072 2.657683 21 O 2.284801 2.989937 3.020465 3.997065 2.155059 22 H 4.355625 3.680760 3.053181 4.673230 3.592182 23 H 4.286456 3.488721 4.291339 3.869557 4.003279 16 17 18 19 20 16 H 0.000000 17 H 1.768612 0.000000 18 C 1.868205 3.483087 0.000000 19 H 1.575649 3.084952 1.097203 0.000000 20 O 2.608438 3.697450 1.453438 2.083389 0.000000 21 O 1.588021 3.093158 1.454871 2.083348 2.329422 22 H 2.860856 4.550651 1.098154 1.861364 2.079453 23 H 4.900376 4.580555 5.032260 5.529192 3.957701 21 22 23 21 O 0.000000 22 H 2.080031 0.000000 23 H 4.770232 5.788450 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 1.782486 0.941154 -0.120908 2 6 0 0.591830 1.345286 0.401072 3 6 0 1.019878 -1.336819 0.038500 4 6 0 2.012785 -0.466812 -0.305885 5 1 0 2.489512 1.642031 -0.554462 6 6 0 -0.127305 0.905114 -0.716556 7 1 0 0.314963 1.812116 -1.071471 8 6 0 0.127442 -0.433571 -0.863223 9 1 0 0.819050 -1.010817 -1.444328 10 1 0 1.068319 -2.391956 -0.235599 11 1 0 0.290403 2.392808 0.384157 12 6 0 0.051729 -1.026577 1.150296 13 1 0 -0.901105 -1.569719 0.988824 14 1 0 0.479220 -1.444437 2.086979 15 6 0 -0.210293 0.479958 1.333665 16 1 0 -1.291340 0.702459 1.220797 17 1 0 0.048930 0.776958 2.372368 18 6 0 -2.071053 -0.217240 -0.206225 19 1 0 -2.359008 -0.391300 0.838112 20 8 0 -1.041252 -1.175349 -0.572312 21 8 0 -1.462299 1.100296 -0.307048 22 1 0 -2.880951 -0.280570 -0.945141 23 1 0 2.885413 -0.780093 -0.869768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1756903 1.5684626 1.2890445 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 729.6206547447 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= 225 RedAO= T EigKep= 4.76D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.118148611 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0033 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15641 -19.14950 -10.29320 -10.23215 -10.22784 Alpha occ. eigenvalues -- -10.18940 -10.18826 -10.17897 -10.17367 -10.16801 Alpha occ. eigenvalues -- -10.15871 -1.11520 -1.02231 -0.93992 -0.83676 Alpha occ. eigenvalues -- -0.76345 -0.74597 -0.66603 -0.63929 -0.63516 Alpha occ. eigenvalues -- -0.60874 -0.55795 -0.53887 -0.51055 -0.48256 Alpha occ. eigenvalues -- -0.47449 -0.45875 -0.45195 -0.42769 -0.42002 Alpha occ. eigenvalues -- -0.40836 -0.38804 -0.37200 -0.35376 -0.33442 Alpha occ. eigenvalues -- -0.33086 -0.30708 -0.25190 -0.23372 -0.21133 Alpha occ. eigenvalues -- -0.19380 Alpha virt. eigenvalues -- -0.00410 0.06329 0.09300 0.09752 0.11330 Alpha virt. eigenvalues -- 0.11843 0.12461 0.13887 0.15354 0.15618 Alpha virt. eigenvalues -- 0.16263 0.17667 0.19040 0.21180 0.21579 Alpha virt. eigenvalues -- 0.23158 0.24494 0.25351 0.26667 0.29239 Alpha virt. eigenvalues -- 0.29687 0.31750 0.35699 0.36781 0.44131 Alpha virt. eigenvalues -- 0.45574 0.48896 0.49169 0.50713 0.52269 Alpha virt. eigenvalues -- 0.52876 0.55582 0.56192 0.57857 0.60045 Alpha virt. eigenvalues -- 0.63788 0.66047 0.67344 0.68133 0.70867 Alpha virt. eigenvalues -- 0.71063 0.72197 0.73687 0.75670 0.76530 Alpha virt. eigenvalues -- 0.78211 0.79604 0.79825 0.81392 0.81733 Alpha virt. eigenvalues -- 0.82446 0.83175 0.83928 0.87247 0.88763 Alpha virt. eigenvalues -- 0.89330 0.90272 0.91357 0.92751 0.93845 Alpha virt. eigenvalues -- 0.97701 0.99178 1.00456 1.04285 1.08360 Alpha virt. eigenvalues -- 1.09818 1.12529 1.14537 1.15098 1.18042 Alpha virt. eigenvalues -- 1.19537 1.22841 1.25733 1.26585 1.28867 Alpha virt. eigenvalues -- 1.34322 1.42012 1.43108 1.46362 1.48598 Alpha virt. eigenvalues -- 1.51815 1.58291 1.59989 1.60628 1.66060 Alpha virt. eigenvalues -- 1.68457 1.72954 1.75084 1.76028 1.77742 Alpha virt. eigenvalues -- 1.80315 1.82019 1.84332 1.84943 1.86979 Alpha virt. eigenvalues -- 1.90130 1.91150 1.92840 1.94050 1.95260 Alpha virt. eigenvalues -- 1.97056 1.97517 1.99343 1.99755 2.00956 Alpha virt. eigenvalues -- 2.07576 2.11534 2.14776 2.15812 2.16459 Alpha virt. eigenvalues -- 2.17901 2.20530 2.22209 2.23727 2.27162 Alpha virt. eigenvalues -- 2.30274 2.30835 2.34024 2.36506 2.38279 Alpha virt. eigenvalues -- 2.39000 2.40565 2.42188 2.43513 2.45372 Alpha virt. eigenvalues -- 2.47565 2.48000 2.49803 2.51183 2.54053 Alpha virt. eigenvalues -- 2.54377 2.55111 2.57917 2.58877 2.61617 Alpha virt. eigenvalues -- 2.63040 2.63184 2.65805 2.68075 2.69587 Alpha virt. eigenvalues -- 2.71882 2.72451 2.75209 2.77878 2.79825 Alpha virt. eigenvalues -- 2.81332 2.82429 2.85801 2.89687 2.93798 Alpha virt. eigenvalues -- 2.95802 2.99337 3.00647 3.01551 3.05154 Alpha virt. eigenvalues -- 3.07808 3.10876 3.15585 3.18304 3.22039 Alpha virt. eigenvalues -- 3.24840 3.28459 3.28792 3.31678 3.33058 Alpha virt. eigenvalues -- 3.34098 3.39349 3.41512 3.44594 3.51624 Alpha virt. eigenvalues -- 3.59548 3.77988 3.84285 4.31776 4.35996 Alpha virt. eigenvalues -- 4.50077 4.60275 4.62311 4.71174 4.77163 Alpha virt. eigenvalues -- 4.84236 4.98441 5.11539 5.30048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134468 0.359345 -0.069059 0.659206 0.377546 -0.150622 2 C 0.359345 5.323477 -0.008820 -0.042660 -0.050072 0.208067 3 C -0.069059 -0.008820 5.326015 0.349804 0.006023 -0.051931 4 C 0.659206 -0.042660 0.349804 5.103072 -0.036822 -0.055971 5 H 0.377546 -0.050072 0.006023 -0.036822 0.619422 0.003932 6 C -0.150622 0.208067 -0.051931 -0.055971 0.003932 5.021476 7 H -0.014405 -0.185903 0.008266 -0.000907 0.005589 0.455951 8 C -0.100878 -0.042649 0.287488 -0.147024 -0.001132 0.373277 9 H -0.000188 0.009329 -0.172845 -0.046932 -0.000614 -0.014238 10 H 0.005416 -0.000741 0.411313 -0.044768 -0.000129 0.002802 11 H -0.038276 0.416639 -0.000251 0.005674 -0.007395 -0.066203 12 C -0.012480 -0.039957 0.315019 -0.001759 -0.000207 -0.050323 13 H 0.000217 0.003341 -0.015866 0.003053 0.000019 0.005232 14 H 0.001872 0.001286 -0.057954 -0.004324 0.000017 0.001352 15 C -0.007940 0.336693 -0.043159 -0.017217 0.003674 -0.103686 16 H 0.003319 -0.028220 0.003235 -0.000073 -0.000166 -0.029833 17 H -0.002131 -0.046192 0.002984 0.001255 0.000023 0.015202 18 C -0.001217 0.005003 0.004973 -0.000816 -0.000026 -0.040787 19 H -0.000185 0.005359 0.002605 -0.000021 0.000002 0.002938 20 O 0.009444 -0.007057 -0.144282 0.013898 -0.000029 -0.024597 21 O 0.013218 -0.110242 0.000721 0.003583 -0.000218 0.198700 22 H 0.000119 -0.000891 -0.000867 0.000060 -0.000001 0.001710 23 H -0.042148 0.005626 -0.048231 0.375273 -0.006701 0.000596 7 8 9 10 11 12 1 C -0.014405 -0.100878 -0.000188 0.005416 -0.038276 -0.012480 2 C -0.185903 -0.042649 0.009329 -0.000741 0.416639 -0.039957 3 C 0.008266 0.287488 -0.172845 0.411313 -0.000251 0.315019 4 C -0.000907 -0.147024 -0.046932 -0.044768 0.005674 -0.001759 5 H 0.005589 -0.001132 -0.000614 -0.000129 -0.007395 -0.000207 6 C 0.455951 0.373277 -0.014238 0.002802 -0.066203 -0.050323 7 H 0.713487 -0.030785 -0.005920 0.000034 -0.040518 -0.001524 8 C -0.030785 5.313234 0.408363 -0.027047 0.014766 -0.109642 9 H -0.005920 0.408363 0.708406 -0.024331 -0.000442 0.027435 10 H 0.000034 -0.027047 -0.024331 0.601363 0.000035 -0.038138 11 H -0.040518 0.014766 -0.000442 0.000035 0.652393 0.004311 12 C -0.001524 -0.109642 0.027435 -0.038138 0.004311 5.101637 13 H -0.000156 -0.024230 -0.000100 -0.003737 -0.000146 0.422353 14 H 0.000080 0.014100 -0.001086 0.000059 -0.000088 0.339184 15 C 0.025310 -0.070294 0.003168 0.004053 -0.038072 0.382553 16 H 0.002280 0.005973 -0.000667 -0.000104 -0.001457 -0.046806 17 H -0.001150 0.001232 -0.000052 -0.000120 -0.002859 -0.019524 18 C 0.003843 -0.041811 0.004966 0.000033 -0.000498 -0.000043 19 H -0.000538 0.009044 -0.000461 0.000016 0.000125 0.003735 20 O 0.001946 0.098972 -0.019894 0.000464 -0.000287 -0.128106 21 O -0.036636 -0.034195 0.001819 -0.000073 0.002710 0.001652 22 H 0.000164 -0.002247 0.000304 -0.000004 -0.000007 0.000833 23 H -0.000154 0.001211 0.001455 -0.006201 -0.000105 0.002483 13 14 15 16 17 18 1 C 0.000217 0.001872 -0.007940 0.003319 -0.002131 -0.001217 2 C 0.003341 0.001286 0.336693 -0.028220 -0.046192 0.005003 3 C -0.015866 -0.057954 -0.043159 0.003235 0.002984 0.004973 4 C 0.003053 -0.004324 -0.017217 -0.000073 0.001255 -0.000816 5 H 0.000019 0.000017 0.003674 -0.000166 0.000023 -0.000026 6 C 0.005232 0.001352 -0.103686 -0.029833 0.015202 -0.040787 7 H -0.000156 0.000080 0.025310 0.002280 -0.001150 0.003843 8 C -0.024230 0.014100 -0.070294 0.005973 0.001232 -0.041811 9 H -0.000100 -0.001086 0.003168 -0.000667 -0.000052 0.004966 10 H -0.003737 0.000059 0.004053 -0.000104 -0.000120 0.000033 11 H -0.000146 -0.000088 -0.038072 -0.001457 -0.002859 -0.000498 12 C 0.422353 0.339184 0.382553 -0.046806 -0.019524 -0.000043 13 H 0.603442 -0.044047 -0.043415 -0.013106 0.004554 -0.014221 14 H -0.044047 0.731531 -0.026271 0.005599 -0.015971 -0.000595 15 C -0.043415 -0.026271 5.201682 0.413220 0.347287 0.000236 16 H -0.013106 0.005599 0.413220 0.608100 -0.032858 -0.027130 17 H 0.004554 -0.015971 0.347287 -0.032858 0.674819 -0.001131 18 C -0.014221 -0.000595 0.000236 -0.027130 -0.001131 4.670084 19 H 0.010886 -0.001139 -0.008117 -0.006743 0.000136 0.368128 20 O -0.046930 0.009775 0.001266 -0.002824 -0.000024 0.218368 21 O 0.000831 -0.000301 -0.120324 -0.020526 0.006284 0.216543 22 H -0.000690 0.000013 0.002770 0.002263 -0.000052 0.387067 23 H -0.000164 0.000030 -0.000031 0.000023 0.000021 -0.000002 19 20 21 22 23 1 C -0.000185 0.009444 0.013218 0.000119 -0.042148 2 C 0.005359 -0.007057 -0.110242 -0.000891 0.005626 3 C 0.002605 -0.144282 0.000721 -0.000867 -0.048231 4 C -0.000021 0.013898 0.003583 0.000060 0.375273 5 H 0.000002 -0.000029 -0.000218 -0.000001 -0.006701 6 C 0.002938 -0.024597 0.198700 0.001710 0.000596 7 H -0.000538 0.001946 -0.036636 0.000164 -0.000154 8 C 0.009044 0.098972 -0.034195 -0.002247 0.001211 9 H -0.000461 -0.019894 0.001819 0.000304 0.001455 10 H 0.000016 0.000464 -0.000073 -0.000004 -0.006201 11 H 0.000125 -0.000287 0.002710 -0.000007 -0.000105 12 C 0.003735 -0.128106 0.001652 0.000833 0.002483 13 H 0.010886 -0.046930 0.000831 -0.000690 -0.000164 14 H -0.001139 0.009775 -0.000301 0.000013 0.000030 15 C -0.008117 0.001266 -0.120324 0.002770 -0.000031 16 H -0.006743 -0.002824 -0.020526 0.002263 0.000023 17 H 0.000136 -0.000024 0.006284 -0.000052 0.000021 18 C 0.368128 0.218368 0.216543 0.387067 -0.000002 19 H 0.678643 -0.060195 -0.055822 -0.055800 0.000001 20 O -0.060195 8.683341 -0.033957 -0.032602 -0.000385 21 O -0.055822 -0.033957 8.544225 -0.032865 0.000000 22 H -0.055800 -0.032602 -0.032865 0.613838 -0.000001 23 H 0.000001 -0.000385 0.000000 -0.000001 0.624002 Mulliken charges: 1 1 C -0.124639 2 C -0.110761 3 C -0.105179 4 C -0.115584 5 H 0.087263 6 C 0.296957 7 H 0.101646 8 C 0.104275 9 H 0.122524 10 H 0.119801 11 H 0.099952 12 C -0.152685 13 H 0.152879 14 H 0.046878 15 C -0.243386 16 H 0.166501 17 H 0.068266 18 C 0.249033 19 H 0.107404 20 O -0.536305 21 O -0.545127 22 H 0.116885 23 H 0.093401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037376 2 C -0.010809 3 C 0.014622 4 C -0.022183 6 C 0.398603 8 C 0.226798 12 C 0.047073 15 C -0.008619 18 C 0.473322 20 O -0.536305 21 O -0.545127 Electronic spatial extent (au): = 1126.5758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0745 Y= -0.1614 Z= -0.6464 Tot= 0.6704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8286 YY= -63.9438 ZZ= -69.1962 XY= 0.5186 XZ= -4.0127 YZ= 0.1943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4943 YY= 1.3791 ZZ= -3.8734 XY= 0.5186 XZ= -4.0127 YZ= 0.1943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.2288 YYY= 1.9697 ZZZ= -4.9761 XYY= 7.3047 XXY= -6.3874 XXZ= -7.2138 XZZ= -4.8216 YZZ= 0.3400 YYZ= -3.1976 XYZ= 0.9088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.6693 YYYY= -444.9443 ZZZZ= -329.3031 XXXY= 4.6925 XXXZ= -12.8483 YYYX= -2.3761 YYYZ= 0.9843 ZZZX= 4.2524 ZZZY= 6.0344 XXYY= -197.6438 XXZZ= -167.4140 YYZZ= -135.5590 XXYZ= 2.3403 YYXZ= -9.3619 ZZXY= -2.2717 N-N= 7.296206547447D+02 E-N=-2.625069080287D+03 KE= 4.984626440371D+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 0.133692861 -0.114776595 -0.038107753 2 6 0.009138595 0.047118831 0.110907490 3 6 -0.006891809 0.027193277 0.083994427 4 6 0.144154203 0.101764896 -0.027987630 5 1 0.003451963 -0.001316781 0.002119195 6 6 -0.059231385 0.093971710 -0.044008121 7 1 -0.069474892 -0.012674847 -0.077173182 8 6 -0.087805797 -0.181123936 -0.045003714 9 1 -0.083791815 0.017902920 -0.076774367 10 1 -0.003133201 0.002922602 -0.005856495 11 1 0.029977078 0.009432937 0.019827728 12 6 0.080581016 -0.022802506 0.112015627 13 1 0.041851054 -0.002705755 0.016210666 14 1 0.002022958 0.007183417 0.002261612 15 6 0.077936702 0.014375362 0.108052662 16 1 0.055764027 0.000916493 0.016802098 17 1 -0.001344965 -0.010152523 0.000990408 18 6 -0.013515393 -0.009398356 -0.050050034 19 1 -0.011306567 -0.002643942 0.000766116 20 8 -0.137070550 0.043999861 -0.065249905 21 8 -0.107740277 -0.011586454 -0.051952776 22 1 -0.000245904 0.001679442 0.009403146 23 1 0.002982098 0.000719948 -0.001187197 ------------------------------------------------------------------- Cartesian Forces: Max 0.181123936 RMS 0.060773725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.340980277 RMS 0.057902096 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00580 0.01131 0.01651 0.01999 0.02105 Eigenvalues --- 0.02385 0.02555 0.03232 0.03414 0.03486 Eigenvalues --- 0.03611 0.04024 0.04269 0.04400 0.04907 Eigenvalues --- 0.05015 0.05295 0.06648 0.06913 0.07519 Eigenvalues --- 0.08158 0.08569 0.08614 0.08640 0.08758 Eigenvalues --- 0.10079 0.11079 0.11360 0.11554 0.11727 Eigenvalues --- 0.12486 0.13137 0.13872 0.15318 0.15777 Eigenvalues --- 0.15968 0.20043 0.22109 0.22993 0.26086 Eigenvalues --- 0.29202 0.31300 0.31573 0.32475 0.32495 Eigenvalues --- 0.32657 0.32750 0.33887 0.33993 0.34671 Eigenvalues --- 0.34794 0.34889 0.35296 0.35377 0.36576 Eigenvalues --- 0.36977 0.37270 0.40275 0.41428 0.42896 Eigenvalues --- 0.44514 0.45857 0.50919 RFO step: Lambda=-6.19789924D-01 EMin= 5.79669125D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.10108066 RMS(Int)= 0.00209615 Iteration 2 RMS(Cart)= 0.00257374 RMS(Int)= 0.00075722 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00075721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57270 0.11256 0.00000 0.04284 0.04273 2.61543 R2 2.71859 -0.10844 0.00000 -0.05050 -0.05098 2.66761 R3 2.05197 -0.00027 0.00000 -0.00012 -0.00012 2.05185 R4 2.64562 0.34098 0.00000 0.14886 0.14973 2.79534 R5 2.06010 0.00287 0.00000 0.00133 0.00133 2.06143 R6 2.84209 0.07919 0.00000 0.03529 0.03406 2.87615 R7 2.57820 0.10884 0.00000 0.04108 0.04073 2.61893 R8 2.94300 0.26019 0.00000 0.13039 0.13162 3.07463 R9 2.06213 -0.00213 0.00000 -0.00098 -0.00098 2.06115 R10 2.84694 0.07437 0.00000 0.03362 0.03330 2.88024 R11 2.05067 0.00191 0.00000 0.00087 0.00087 2.05154 R12 2.02141 0.01488 0.00000 0.00669 0.00669 2.02810 R13 2.59002 0.11873 0.00000 0.05460 0.05639 2.64640 R14 2.66445 0.05118 0.00000 0.02213 0.02208 2.68652 R15 2.02582 0.00660 0.00000 0.00298 0.00298 2.02879 R16 2.67295 0.05830 0.00000 0.02480 0.02444 2.69738 R17 2.09493 -0.03278 0.00000 -0.01545 -0.01545 2.07948 R18 2.09983 0.00065 0.00000 0.00031 0.00031 2.10014 R19 2.91038 0.02515 0.00000 0.00716 0.00519 2.91557 R20 2.09658 -0.04654 0.00000 -0.02195 -0.02195 2.07463 R21 2.09947 -0.00373 0.00000 -0.00176 -0.00176 2.09771 R22 2.07341 -0.00053 0.00000 -0.00025 -0.00025 2.07317 R23 2.74660 -0.02611 0.00000 -0.01267 -0.01225 2.73435 R24 2.74931 -0.01829 0.00000 -0.00886 -0.00824 2.74107 R25 2.07521 -0.00302 0.00000 -0.00141 -0.00141 2.07380 A1 2.07125 0.00534 0.00000 0.00051 -0.00025 2.07100 A2 2.13050 -0.00012 0.00000 0.00115 0.00155 2.13205 A3 2.06705 -0.00304 0.00000 -0.00076 -0.00049 2.06656 A4 1.62065 -0.04007 0.00000 -0.02025 -0.02072 1.59993 A5 2.11894 -0.00316 0.00000 -0.00510 -0.00565 2.11330 A6 2.13341 -0.02597 0.00000 -0.01303 -0.01259 2.12082 A7 1.71904 -0.02806 0.00000 -0.01449 -0.01422 1.70482 A8 1.61097 0.13985 0.00000 0.08361 0.08373 1.69470 A9 1.99876 0.01062 0.00000 0.00546 0.00427 2.00303 A10 1.47167 -0.00497 0.00000 -0.00236 -0.00286 1.46882 A11 2.11868 -0.00030 0.00000 -0.00392 -0.00445 2.11423 A12 2.12075 -0.02404 0.00000 -0.01213 -0.01230 2.10846 A13 2.02729 -0.07986 0.00000 -0.04119 -0.04113 1.98616 A14 1.51036 0.15100 0.00000 0.08690 0.08792 1.59829 A15 1.99656 0.00095 0.00000 0.00108 0.00054 1.99710 A16 2.06592 0.01073 0.00000 0.00240 0.00138 2.06729 A17 2.06927 -0.00416 0.00000 -0.00142 -0.00097 2.06830 A18 2.13211 -0.00400 0.00000 -0.00006 0.00041 2.13252 A19 1.35503 0.02176 0.00000 0.01020 0.00945 1.36448 A20 1.87239 -0.03809 0.00000 -0.01414 -0.01331 1.85908 A21 1.78337 0.11467 0.00000 0.06610 0.06675 1.85011 A22 2.36861 0.00748 0.00000 0.00268 0.00227 2.37088 A23 1.95030 -0.00509 0.00000 -0.00519 -0.00571 1.94460 A24 1.92013 -0.02653 0.00000 -0.01360 -0.01426 1.90588 A25 2.22817 -0.10618 0.00000 -0.06190 -0.06113 2.16703 A26 1.19379 0.05699 0.00000 0.03613 0.03604 1.22983 A27 1.62105 0.15430 0.00000 0.08783 0.08837 1.70942 A28 2.35161 0.00420 0.00000 0.00004 -0.00017 2.35144 A29 1.91414 -0.04928 0.00000 -0.02231 -0.02124 1.89290 A30 1.94137 0.01505 0.00000 0.00303 0.00068 1.94205 A31 1.92193 0.00952 0.00000 0.00703 0.00707 1.92900 A32 1.87278 0.00631 0.00000 0.00328 0.00318 1.87596 A33 1.98083 -0.01433 0.00000 -0.00949 -0.00936 1.97147 A34 1.84336 -0.00938 0.00000 -0.00599 -0.00598 1.83738 A35 1.92877 0.00890 0.00000 0.00320 0.00253 1.93129 A36 1.91022 -0.00091 0.00000 0.00216 0.00280 1.91301 A37 1.98041 -0.00589 0.00000 -0.00527 -0.00600 1.97441 A38 1.91900 0.01137 0.00000 0.00692 0.00713 1.92613 A39 1.87705 -0.00067 0.00000 0.00089 0.00115 1.87820 A40 1.92820 -0.00131 0.00000 -0.00057 -0.00078 1.92742 A41 1.91041 0.00540 0.00000 0.00414 0.00482 1.91523 A42 1.84299 -0.00915 0.00000 -0.00616 -0.00628 1.83672 A43 1.89770 -0.00111 0.00000 0.00032 0.00028 1.89798 A44 1.89593 0.00244 0.00000 0.00238 0.00241 1.89834 A45 2.02389 -0.01009 0.00000 -0.00622 -0.00621 2.01767 A46 1.85777 0.00058 0.00000 -0.00151 -0.00103 1.85674 A47 1.89131 0.00479 0.00000 0.00280 0.00262 1.89392 A48 1.89040 0.00418 0.00000 0.00253 0.00228 1.89267 A49 1.86661 0.04398 0.00000 0.02130 0.02047 1.88709 A50 1.86601 0.03136 0.00000 0.01620 0.01611 1.88211 D1 -1.15738 -0.07888 0.00000 -0.04354 -0.04267 -1.20005 D2 -2.93334 -0.01966 0.00000 -0.01262 -0.01204 -2.94538 D3 0.49250 0.05894 0.00000 0.04147 0.04187 0.53437 D4 1.79989 -0.06531 0.00000 -0.03798 -0.03752 1.76237 D5 0.02393 -0.00609 0.00000 -0.00706 -0.00690 0.01703 D6 -2.83342 0.07251 0.00000 0.04703 0.04702 -2.78640 D7 0.01124 0.00302 0.00000 0.00147 0.00166 0.01290 D8 2.96645 0.01749 0.00000 0.00679 0.00653 2.97298 D9 -2.95280 -0.01032 0.00000 -0.00408 -0.00351 -2.95631 D10 0.00241 0.00414 0.00000 0.00124 0.00136 0.00377 D11 -1.33656 0.01215 0.00000 0.01098 0.01128 -1.32528 D12 1.00863 0.02487 0.00000 0.01607 0.01571 1.02435 D13 3.02819 0.03191 0.00000 0.02506 0.02465 3.05284 D14 0.79874 -0.00374 0.00000 -0.00069 -0.00038 0.79835 D15 -3.13926 0.00898 0.00000 0.00441 0.00405 -3.13521 D16 -1.11970 0.01602 0.00000 0.01340 0.01299 -1.10671 D17 2.80955 0.02957 0.00000 0.01859 0.01825 2.82781 D18 -1.12844 0.04229 0.00000 0.02369 0.02269 -1.10575 D19 0.89112 0.04933 0.00000 0.03267 0.03163 0.92274 D20 -0.45414 -0.05222 0.00000 -0.03776 -0.03811 -0.49225 D21 -2.62336 -0.05495 0.00000 -0.03849 -0.03816 -2.66151 D22 1.66137 -0.04961 0.00000 -0.03525 -0.03503 1.62634 D23 1.20106 -0.01319 0.00000 -0.00980 -0.01150 1.18956 D24 -0.96816 -0.01593 0.00000 -0.01053 -0.01155 -0.97970 D25 -2.96662 -0.01059 0.00000 -0.00729 -0.00842 -2.97504 D26 2.95366 0.02299 0.00000 0.01425 0.01392 2.96758 D27 0.78444 0.02025 0.00000 0.01352 0.01387 0.79832 D28 -1.21402 0.02560 0.00000 0.01676 0.01700 -1.19702 D29 0.90927 0.11381 0.00000 0.05898 0.05844 0.96772 D30 -2.03885 0.09873 0.00000 0.05360 0.05353 -1.98532 D31 2.95609 0.01564 0.00000 0.00771 0.00715 2.96324 D32 0.00797 0.00056 0.00000 0.00233 0.00224 0.01020 D33 -0.52898 -0.06667 0.00000 -0.04489 -0.04525 -0.57423 D34 2.80608 -0.08174 0.00000 -0.05027 -0.05017 2.75592 D35 -1.03803 -0.01991 0.00000 -0.01330 -0.01332 -1.05134 D36 1.24126 0.00915 0.00000 0.00255 0.00120 1.24246 D37 -3.09203 -0.04316 0.00000 -0.03359 -0.03186 -3.12390 D38 3.11065 -0.00160 0.00000 0.00029 0.00009 3.11074 D39 -0.89325 0.02746 0.00000 0.01614 0.01460 -0.87864 D40 1.05665 -0.02485 0.00000 -0.02000 -0.01846 1.03819 D41 1.09397 -0.06710 0.00000 -0.03880 -0.03680 1.05717 D42 -2.90993 -0.03804 0.00000 -0.02295 -0.02228 -2.93221 D43 -0.96003 -0.09035 0.00000 -0.05909 -0.05534 -1.01538 D44 2.69324 0.06564 0.00000 0.04225 0.04177 2.73501 D45 -1.59187 0.06286 0.00000 0.04055 0.04006 -1.55181 D46 0.52069 0.05714 0.00000 0.03961 0.03992 0.56061 D47 1.27643 -0.02733 0.00000 -0.01158 -0.00987 1.26656 D48 -3.00868 -0.03012 0.00000 -0.01328 -0.01158 -3.02026 D49 -0.89612 -0.03583 0.00000 -0.01422 -0.01172 -0.90784 D50 -0.76950 -0.01112 0.00000 -0.00763 -0.00805 -0.77755 D51 1.22858 -0.01390 0.00000 -0.00934 -0.00976 1.21882 D52 -2.94205 -0.01962 0.00000 -0.01028 -0.00990 -2.95195 D53 0.01949 -0.00722 0.00000 -0.00416 -0.00382 0.01567 D54 -1.66169 0.00920 0.00000 0.00271 0.00300 -1.65869 D55 1.94077 0.09557 0.00000 0.05886 0.05998 2.00074 D56 1.58809 -0.01206 0.00000 -0.00288 -0.00295 1.58514 D57 -0.09309 0.00436 0.00000 0.00399 0.00387 -0.08922 D58 -2.77382 0.09074 0.00000 0.06014 0.06085 -2.71297 D59 -1.90724 -0.10891 0.00000 -0.06751 -0.06789 -1.97513 D60 2.69476 -0.09249 0.00000 -0.06064 -0.06107 2.63369 D61 0.01403 -0.00611 0.00000 -0.00449 -0.00409 0.00994 D62 -1.99269 -0.00200 0.00000 -0.00941 -0.01044 -2.00313 D63 2.86999 -0.06739 0.00000 -0.04419 -0.04404 2.82595 D64 -0.00815 0.00074 0.00000 0.00171 0.00163 -0.00652 D65 2.28789 -0.05005 0.00000 -0.02753 -0.02651 2.26139 D66 -0.01404 0.00808 0.00000 0.00498 0.00455 -0.00948 D67 -2.80987 0.07136 0.00000 0.04613 0.04578 -2.76409 D68 -0.03814 -0.00202 0.00000 -0.00052 -0.00050 -0.03864 D69 2.12608 0.00758 0.00000 0.00425 0.00384 2.12992 D70 -2.13482 -0.00110 0.00000 -0.00111 -0.00139 -2.13621 D71 -2.20699 -0.01083 0.00000 -0.00521 -0.00480 -2.21179 D72 -0.04277 -0.00123 0.00000 -0.00044 -0.00046 -0.04322 D73 1.97951 -0.00990 0.00000 -0.00580 -0.00569 1.97382 D74 2.05325 -0.00404 0.00000 -0.00105 -0.00064 2.05262 D75 -2.06571 0.00557 0.00000 0.00372 0.00370 -2.06201 D76 -0.04343 -0.00311 0.00000 -0.00164 -0.00153 -0.04496 D77 -2.03081 -0.00965 0.00000 -0.00579 -0.00575 -2.03656 D78 0.00872 -0.00705 0.00000 -0.00366 -0.00334 0.00538 D79 2.03860 0.00048 0.00000 -0.00011 0.00007 2.03867 D80 2.04011 0.00443 0.00000 0.00214 0.00220 2.04230 D81 -0.00060 0.00419 0.00000 0.00138 0.00120 0.00060 D82 -2.03109 -0.00375 0.00000 -0.00235 -0.00244 -2.03352 Item Value Threshold Converged? Maximum Force 0.340980 0.000450 NO RMS Force 0.057902 0.000300 NO Maximum Displacement 0.445978 0.001800 NO RMS Displacement 0.101387 0.001200 NO Predicted change in Energy=-2.609081D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693396 0.480479 -0.961318 2 6 0 0.880426 1.221133 -0.121060 3 6 0 0.751638 -1.508551 0.005136 4 6 0 1.634203 -0.928215 -0.892048 5 1 0 2.248461 0.934660 -1.776527 6 6 0 -0.335241 0.786352 -0.843035 7 1 0 0.073720 1.512958 -1.518759 8 6 0 -0.364117 -0.611767 -0.768213 9 1 0 -0.038069 -1.409531 -1.408420 10 1 0 0.547830 -2.579823 -0.017115 11 1 0 0.756380 2.295876 -0.260769 12 6 0 0.433609 -0.833968 1.334369 13 1 0 -0.540190 -1.175051 1.716850 14 1 0 1.180509 -1.189676 2.076461 15 6 0 0.477297 0.706132 1.253249 16 1 0 -0.488617 1.133271 1.552962 17 1 0 1.210743 1.099514 1.987787 18 6 0 -2.185313 0.201259 0.431042 19 1 0 -2.153297 0.255961 1.526283 20 8 0 -1.499450 -0.999534 0.005163 21 8 0 -1.434668 1.316344 -0.114029 22 1 0 -3.187992 0.206631 -0.014957 23 1 0 2.148279 -1.506449 -1.653601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384024 0.000000 3 C 2.403577 2.735633 0.000000 4 C 1.411638 2.404641 1.385876 0.000000 5 H 1.085792 2.166601 3.374031 2.151725 0.000000 6 C 2.054973 1.479232 2.677177 2.611676 2.751167 7 H 2.000026 1.639969 3.451282 2.964321 2.265032 8 C 2.337445 2.308076 1.627022 2.027007 3.199015 9 H 2.601924 3.069417 1.622215 1.815158 3.295292 10 H 3.401366 3.816896 1.090714 2.161834 4.282437 11 H 2.159730 1.090861 3.813711 3.400566 2.525221 12 C 2.930019 2.557608 1.524160 2.531253 4.012407 13 H 3.860346 3.337329 2.170255 3.405182 4.942787 14 H 3.504365 3.275844 2.139159 3.014340 4.527565 15 C 2.536557 1.521993 2.556926 2.934590 3.516929 16 H 3.392481 2.164336 3.303517 3.838511 4.314689 17 H 3.051783 2.138022 3.308124 3.547457 3.908209 18 C 4.130498 3.277761 3.424986 4.197021 5.006955 19 H 4.586460 3.584519 3.723713 4.647124 5.544787 20 O 3.649492 3.257469 2.307920 3.260346 4.578468 21 O 3.346842 2.317061 3.574097 3.880893 4.058943 22 H 4.979813 4.194341 4.296852 5.030977 5.760918 23 H 2.152686 3.375773 2.168414 1.085630 2.446255 6 7 8 9 10 6 C 0.000000 7 H 1.073224 0.000000 8 C 1.400417 2.295534 0.000000 9 H 2.286891 2.926707 1.073592 0.000000 10 H 3.576743 4.385268 2.295439 1.910128 0.000000 11 H 1.951751 1.631418 3.157118 3.959582 4.886235 12 C 2.820931 3.711862 2.259776 2.841943 2.210784 13 H 3.231426 4.251053 2.554179 3.174023 2.482701 14 H 3.837400 4.631935 3.288164 3.698333 2.591497 15 C 2.249679 2.915111 2.555610 3.438911 3.523677 16 H 2.425836 3.145768 2.906632 3.929201 4.162503 17 H 3.240631 3.709397 3.606134 4.403301 4.242240 18 C 2.321287 3.259680 2.327226 3.254063 3.924963 19 H 3.033201 3.976422 3.036252 3.982529 4.209493 20 O 2.294387 3.333140 1.427395 2.074114 2.586342 21 O 1.421647 2.070545 2.300358 3.325106 4.372620 22 H 3.026546 3.821868 3.035035 3.804699 4.660546 23 H 3.475892 3.665897 2.810072 2.202186 2.528172 11 12 13 14 15 11 H 0.000000 12 C 3.527686 0.000000 13 H 4.199929 1.100416 0.000000 14 H 4.218009 1.111346 1.757937 0.000000 15 C 2.213011 1.542854 2.188392 2.183180 0.000000 16 H 2.488229 2.183647 2.314708 2.907940 1.097847 17 H 2.587224 2.183860 2.883196 2.291106 1.110062 18 C 3.676898 2.957439 2.500792 3.996356 2.832034 19 H 3.977565 2.813691 2.164769 3.675163 2.682765 20 O 4.002401 2.351790 1.969989 3.392434 2.893881 21 O 2.404517 3.195647 3.218581 4.232911 2.428460 22 H 4.470284 4.002439 3.452398 5.040586 3.910523 23 H 4.281944 3.510027 4.324076 3.866561 4.017147 16 17 18 19 20 16 H 0.000000 17 H 1.754434 0.000000 18 C 2.237438 3.842332 0.000000 19 H 1.881899 3.498762 1.097073 0.000000 20 O 2.822468 3.960044 1.446957 2.077881 0.000000 21 O 1.925458 3.385683 1.450513 2.081218 2.319849 22 H 3.256326 4.914987 1.097410 1.857000 2.075190 23 H 4.919695 4.574901 5.103139 5.632168 4.039107 21 22 23 21 O 0.000000 22 H 2.077360 0.000000 23 H 4.814141 5.839142 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 1.778980 0.944790 -0.294674 2 6 0 0.651026 1.340690 0.402826 3 6 0 1.054257 -1.331012 -0.025075 4 6 0 1.992944 -0.433896 -0.509534 5 1 0 2.412871 1.653688 -0.818687 6 6 0 -0.234838 0.915355 -0.702825 7 1 0 0.170782 1.831998 -1.086295 8 6 0 0.004335 -0.450054 -0.901874 9 1 0 0.633314 -1.018791 -1.560298 10 1 0 1.084918 -2.384997 -0.304062 11 1 0 0.348799 2.388292 0.436981 12 6 0 0.288553 -1.041380 1.260566 13 1 0 -0.658786 -1.600928 1.279775 14 1 0 0.886353 -1.448753 2.104231 15 6 0 0.036030 0.464116 1.484427 16 1 0 -1.040048 0.663441 1.571566 17 1 0 0.470275 0.776448 2.457113 18 6 0 -2.182069 -0.215863 -0.139790 19 1 0 -2.432192 -0.415965 0.909480 20 8 0 -1.182683 -1.169849 -0.569701 21 8 0 -1.563958 1.093205 -0.230713 22 1 0 -3.023663 -0.252009 -0.843155 23 1 0 2.785203 -0.735751 -1.187621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0524630 1.4305895 1.2375110 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 709.5811908626 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= 225 RedAO= T EigKep= 5.53D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998858 -0.003652 -0.047554 -0.002847 Ang= -5.48 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=329173426. 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) = -500.312828904 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0059 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 0.108840225 -0.088066525 -0.027289940 2 6 -0.029964039 0.021732513 0.075830449 3 6 -0.028464785 0.043907354 0.062060696 4 6 0.115370676 0.077931526 -0.019812693 5 1 0.002807870 0.000114987 0.002049079 6 6 -0.021107376 0.080352645 -0.002355953 7 1 -0.060073665 -0.013674350 -0.066896963 8 6 -0.063098896 -0.151996810 -0.011783075 9 1 -0.070705804 0.019015617 -0.065177955 10 1 -0.002244568 0.003018899 -0.004848749 11 1 0.026545016 0.006108345 0.016809372 12 6 0.050008798 -0.018559808 0.054245926 13 1 0.013506856 -0.001152007 -0.004297492 14 1 -0.003603415 0.005824290 0.000400353 15 6 0.049966424 0.012487617 0.054152022 16 1 0.017390688 0.001872929 -0.001753927 17 1 -0.004324855 -0.007510605 -0.000339816 18 6 0.015920299 -0.005609202 -0.031756497 19 1 -0.008109421 -0.000182353 -0.000108094 20 8 -0.061093947 0.028622438 -0.020337973 21 8 -0.047130436 -0.015286558 -0.016813828 22 1 -0.002411897 0.001423818 0.008491626 23 1 0.001976252 -0.000374760 -0.000466567 ------------------------------------------------------------------- Cartesian Forces: Max 0.151996810 RMS 0.043082536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187297612 RMS 0.030193402 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-01 DEPred=-2.61D-01 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1605D+00 Trust test= 7.46D-01 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19161777 RMS(Int)= 0.01195997 Iteration 2 RMS(Cart)= 0.01689500 RMS(Int)= 0.00407859 Iteration 3 RMS(Cart)= 0.00020976 RMS(Int)= 0.00407785 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00407785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61543 0.09420 0.08546 0.00000 0.08495 2.70037 R2 2.66761 -0.06799 -0.10197 0.00000 -0.10452 2.56309 R3 2.05185 -0.00006 -0.00024 0.00000 -0.00024 2.05160 R4 2.79534 0.18730 0.29945 0.00000 0.30275 3.09809 R5 2.06143 0.00085 0.00265 0.00000 0.00265 2.06408 R6 2.87615 0.02631 0.06812 0.00000 0.06245 2.93860 R7 2.61893 0.08922 0.08145 0.00000 0.07955 2.69848 R8 3.07463 0.13422 0.26325 0.00000 0.26809 3.34272 R9 2.06115 -0.00245 -0.00196 0.00000 -0.00196 2.05919 R10 2.88024 0.02580 0.06661 0.00000 0.06575 2.94600 R11 2.05154 0.00146 0.00175 0.00000 0.00175 2.05329 R12 2.02810 0.00997 0.01339 0.00000 0.01339 2.04149 R13 2.64640 0.07219 0.11277 0.00000 0.12090 2.76730 R14 2.68652 0.01644 0.04415 0.00000 0.04426 2.73079 R15 2.02879 0.00326 0.00596 0.00000 0.00596 2.03475 R16 2.69738 0.02276 0.04887 0.00000 0.04700 2.74439 R17 2.07948 -0.01309 -0.03089 0.00000 -0.03089 2.04859 R18 2.10014 -0.00402 0.00061 0.00000 0.00061 2.10075 R19 2.91557 -0.00187 0.01038 0.00000 0.00180 2.91737 R20 2.07463 -0.01505 -0.04390 0.00000 -0.04390 2.03073 R21 2.09771 -0.00574 -0.00352 0.00000 -0.00352 2.09419 R22 2.07317 -0.00035 -0.00049 0.00000 -0.00049 2.07268 R23 2.73435 -0.01233 -0.02449 0.00000 -0.02270 2.71165 R24 2.74107 -0.00845 -0.01647 0.00000 -0.01342 2.72765 R25 2.07380 -0.00124 -0.00281 0.00000 -0.00281 2.07099 A1 2.07100 -0.00412 -0.00050 0.00000 -0.00471 2.06629 A2 2.13205 0.00302 0.00310 0.00000 0.00536 2.13742 A3 2.06656 0.00148 -0.00099 0.00000 0.00049 2.06705 A4 1.59993 0.00997 -0.04144 0.00000 -0.04360 1.55633 A5 2.11330 -0.00184 -0.01129 0.00000 -0.01451 2.09879 A6 2.12082 -0.01044 -0.02517 0.00000 -0.02286 2.09795 A7 1.70482 -0.00799 -0.02844 0.00000 -0.02675 1.67807 A8 1.69470 0.03873 0.16745 0.00000 0.16667 1.86137 A9 2.00303 -0.00090 0.00855 0.00000 0.00171 2.00474 A10 1.46882 0.03202 -0.00571 0.00000 -0.00875 1.46006 A11 2.11423 -0.00058 -0.00890 0.00000 -0.01224 2.10198 A12 2.10846 -0.01335 -0.02459 0.00000 -0.02531 2.08314 A13 1.98616 -0.04779 -0.08226 0.00000 -0.08102 1.90514 A14 1.59829 0.05350 0.17585 0.00000 0.17962 1.77790 A15 1.99710 -0.00156 0.00108 0.00000 -0.00215 1.99495 A16 2.06729 -0.00157 0.00275 0.00000 -0.00301 2.06428 A17 2.06830 0.00142 -0.00193 0.00000 0.00055 2.06886 A18 2.13252 0.00080 0.00082 0.00000 0.00352 2.13604 A19 1.36448 0.02697 0.01891 0.00000 0.01523 1.37971 A20 1.85908 -0.01284 -0.02662 0.00000 -0.02273 1.83635 A21 1.85011 0.04038 0.13350 0.00000 0.13710 1.98722 A22 2.37088 -0.00640 0.00454 0.00000 0.00205 2.37293 A23 1.94460 0.00357 -0.01141 0.00000 -0.01462 1.92998 A24 1.90588 -0.01499 -0.02851 0.00000 -0.03238 1.87349 A25 2.16703 -0.06247 -0.12227 0.00000 -0.11578 2.05125 A26 1.22983 0.05833 0.07208 0.00000 0.06994 1.29978 A27 1.70942 0.06485 0.17675 0.00000 0.17793 1.88735 A28 2.35144 -0.01590 -0.00034 0.00000 -0.00168 2.34976 A29 1.89290 -0.01606 -0.04248 0.00000 -0.03635 1.85655 A30 1.94205 0.01120 0.00136 0.00000 -0.01239 1.92966 A31 1.92900 -0.00496 0.01414 0.00000 0.01474 1.94374 A32 1.87596 0.00648 0.00636 0.00000 0.00596 1.88192 A33 1.97147 -0.00088 -0.01872 0.00000 -0.01884 1.95263 A34 1.83738 -0.00115 -0.01197 0.00000 -0.01207 1.82531 A35 1.93129 0.00573 0.00505 0.00000 0.00163 1.93292 A36 1.91301 -0.00528 0.00559 0.00000 0.00937 1.92238 A37 1.97441 -0.00367 -0.01199 0.00000 -0.01656 1.95785 A38 1.92613 0.00007 0.01426 0.00000 0.01549 1.94162 A39 1.87820 0.00350 0.00230 0.00000 0.00401 1.88221 A40 1.92742 0.00260 -0.00156 0.00000 -0.00247 1.92494 A41 1.91523 -0.00010 0.00964 0.00000 0.01351 1.92874 A42 1.83672 -0.00227 -0.01255 0.00000 -0.01329 1.82343 A43 1.89798 -0.00097 0.00056 0.00000 0.00039 1.89837 A44 1.89834 -0.00119 0.00481 0.00000 0.00506 1.90340 A45 2.01767 -0.00824 -0.01242 0.00000 -0.01239 2.00528 A46 1.85674 0.01360 -0.00206 0.00000 0.00003 1.85678 A47 1.89392 -0.00030 0.00523 0.00000 0.00443 1.89835 A48 1.89267 -0.00097 0.00455 0.00000 0.00333 1.89600 A49 1.88709 0.00831 0.04095 0.00000 0.03648 1.92357 A50 1.88211 0.00917 0.03222 0.00000 0.03226 1.91438 D1 -1.20005 -0.01772 -0.08533 0.00000 -0.07943 -1.27948 D2 -2.94538 -0.01423 -0.02408 0.00000 -0.02067 -2.96605 D3 0.53437 0.03288 0.08374 0.00000 0.08598 0.62035 D4 1.76237 -0.01508 -0.07504 0.00000 -0.07175 1.69061 D5 0.01703 -0.01159 -0.01379 0.00000 -0.01300 0.00404 D6 -2.78640 0.03552 0.09403 0.00000 0.09365 -2.69275 D7 0.01290 0.00239 0.00332 0.00000 0.00440 0.01730 D8 2.97298 0.00631 0.01306 0.00000 0.01124 2.98422 D9 -2.95631 -0.00034 -0.00702 0.00000 -0.00350 -2.95980 D10 0.00377 0.00359 0.00272 0.00000 0.00334 0.00711 D11 -1.32528 0.00564 0.02256 0.00000 0.02389 -1.30139 D12 1.02435 0.00465 0.03143 0.00000 0.02911 1.05346 D13 3.05284 0.00060 0.04930 0.00000 0.04725 3.10009 D14 0.79835 0.00459 -0.00077 0.00000 0.00068 0.79903 D15 -3.13521 0.00360 0.00810 0.00000 0.00590 -3.12931 D16 -1.10671 -0.00045 0.02598 0.00000 0.02404 -1.08267 D17 2.82781 0.01023 0.03651 0.00000 0.03538 2.86319 D18 -1.10575 0.00924 0.04538 0.00000 0.04060 -1.06515 D19 0.92274 0.00519 0.06325 0.00000 0.05874 0.98149 D20 -0.49225 -0.03063 -0.07622 0.00000 -0.07813 -0.57038 D21 -2.66151 -0.03139 -0.07632 0.00000 -0.07439 -2.73591 D22 1.62634 -0.03066 -0.07006 0.00000 -0.06890 1.55744 D23 1.18956 0.00364 -0.02300 0.00000 -0.03190 1.15767 D24 -0.97970 0.00288 -0.02309 0.00000 -0.02816 -1.00786 D25 -2.97504 0.00361 -0.01683 0.00000 -0.02266 -2.99770 D26 2.96758 0.01372 0.02784 0.00000 0.02571 2.99329 D27 0.79832 0.01297 0.02775 0.00000 0.02945 0.82776 D28 -1.19702 0.01370 0.03400 0.00000 0.03494 -1.16208 D29 0.96772 0.04664 0.11688 0.00000 0.11227 1.07999 D30 -1.98532 0.04250 0.10706 0.00000 0.10552 -1.87981 D31 2.96324 0.00993 0.01430 0.00000 0.01075 2.97399 D32 0.01020 0.00580 0.00448 0.00000 0.00400 0.01420 D33 -0.57423 -0.03677 -0.09051 0.00000 -0.09232 -0.66655 D34 2.75592 -0.04090 -0.10033 0.00000 -0.09908 2.65684 D35 -1.05134 0.00589 -0.02663 0.00000 -0.02642 -1.07776 D36 1.24246 0.01325 0.00241 0.00000 -0.00516 1.23730 D37 -3.12390 0.00512 -0.06372 0.00000 -0.05429 3.10500 D38 3.11074 -0.00084 0.00017 0.00000 -0.00079 3.10995 D39 -0.87864 0.00652 0.02921 0.00000 0.02047 -0.85817 D40 1.03819 -0.00160 -0.03692 0.00000 -0.02866 1.00953 D41 1.05717 -0.01396 -0.07359 0.00000 -0.06274 0.99443 D42 -2.93221 -0.00660 -0.04455 0.00000 -0.04148 -2.97369 D43 -1.01538 -0.01472 -0.11068 0.00000 -0.09061 -1.10599 D44 2.73501 0.03854 0.08354 0.00000 0.08058 2.81558 D45 -1.55181 0.03820 0.08012 0.00000 0.07726 -1.47455 D46 0.56061 0.03547 0.07984 0.00000 0.08127 0.64187 D47 1.26656 -0.03112 -0.01974 0.00000 -0.01040 1.25616 D48 -3.02026 -0.03146 -0.02316 0.00000 -0.01372 -3.03398 D49 -0.90784 -0.03419 -0.02343 0.00000 -0.00971 -0.91755 D50 -0.77755 -0.00479 -0.01610 0.00000 -0.01823 -0.79578 D51 1.21882 -0.00512 -0.01952 0.00000 -0.02155 1.19726 D52 -2.95195 -0.00785 -0.01980 0.00000 -0.01754 -2.96949 D53 0.01567 -0.00413 -0.00764 0.00000 -0.00566 0.01001 D54 -1.65869 -0.01905 0.00600 0.00000 0.00748 -1.65121 D55 2.00074 0.02958 0.11995 0.00000 0.12574 2.12649 D56 1.58514 0.02028 -0.00591 0.00000 -0.00622 1.57892 D57 -0.08922 0.00537 0.00773 0.00000 0.00692 -0.08230 D58 -2.71297 0.05400 0.12169 0.00000 0.12518 -2.58779 D59 -1.97513 -0.03729 -0.13578 0.00000 -0.13730 -2.11243 D60 2.63369 -0.05220 -0.12214 0.00000 -0.12416 2.50954 D61 0.00994 -0.00357 -0.00818 0.00000 -0.00590 0.00405 D62 -2.00313 0.00406 -0.02088 0.00000 -0.02587 -2.02900 D63 2.82595 -0.04109 -0.08808 0.00000 -0.08676 2.73918 D64 -0.00652 0.00278 0.00327 0.00000 0.00254 -0.00398 D65 2.26139 -0.04064 -0.05301 0.00000 -0.04590 2.21549 D66 -0.00948 0.00282 0.00911 0.00000 0.00674 -0.00274 D67 -2.76409 0.04580 0.09155 0.00000 0.08823 -2.67586 D68 -0.03864 -0.00280 -0.00099 0.00000 -0.00064 -0.03928 D69 2.12992 -0.00343 0.00768 0.00000 0.00558 2.13550 D70 -2.13621 -0.00475 -0.00279 0.00000 -0.00411 -2.14032 D71 -2.21179 -0.00003 -0.00959 0.00000 -0.00722 -2.21900 D72 -0.04322 -0.00066 -0.00091 0.00000 -0.00099 -0.04422 D73 1.97382 -0.00198 -0.01138 0.00000 -0.01068 1.96314 D74 2.05262 0.00118 -0.00127 0.00000 0.00098 2.05360 D75 -2.06201 0.00055 0.00741 0.00000 0.00720 -2.05480 D76 -0.04496 -0.00077 -0.00306 0.00000 -0.00248 -0.04745 D77 -2.03656 -0.00633 -0.01150 0.00000 -0.01118 -2.04774 D78 0.00538 -0.00099 -0.00668 0.00000 -0.00504 0.00034 D79 2.03867 0.00482 0.00014 0.00000 0.00108 2.03975 D80 2.04230 0.00453 0.00439 0.00000 0.00470 2.04701 D81 0.00060 -0.00096 0.00240 0.00000 0.00167 0.00228 D82 -2.03352 -0.00720 -0.00487 0.00000 -0.00518 -2.03870 Item Value Threshold Converged? Maximum Force 0.187298 0.000450 NO RMS Force 0.030193 0.000300 NO Maximum Displacement 0.867173 0.001800 NO RMS Displacement 0.202435 0.001200 NO Predicted change in Energy=-2.342510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692201 0.455531 -0.960491 2 6 0 0.921170 1.214017 -0.026584 3 6 0 0.784531 -1.492484 0.085949 4 6 0 1.632335 -0.898005 -0.897376 5 1 0 2.194846 0.911778 -1.807751 6 6 0 -0.435137 0.809080 -0.853759 7 1 0 -0.000902 1.542113 -1.517964 8 6 0 -0.498273 -0.652822 -0.796296 9 1 0 -0.176581 -1.449951 -1.444740 10 1 0 0.587366 -2.564050 0.069717 11 1 0 0.815001 2.294139 -0.149483 12 6 0 0.680328 -0.842288 1.499006 13 1 0 -0.208097 -1.176141 2.022884 14 1 0 1.526197 -1.222691 2.111874 15 6 0 0.726427 0.699186 1.427780 16 1 0 -0.155815 1.119453 1.874792 17 1 0 1.561638 1.091411 2.041527 18 6 0 -2.484054 0.214607 0.158894 19 1 0 -2.612185 0.259722 1.247263 20 8 0 -1.767277 -0.983554 -0.172334 21 8 0 -1.652886 1.316362 -0.263862 22 1 0 -3.416324 0.238299 -0.416744 23 1 0 2.095026 -1.475706 -1.692852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428976 0.000000 3 C 2.390328 2.712283 0.000000 4 C 1.356329 2.392629 1.427973 0.000000 5 H 1.085662 2.210464 3.369802 2.102502 0.000000 6 C 2.159156 1.639439 2.769086 2.681508 2.799546 7 H 2.087591 1.783838 3.521111 3.001128 2.302739 8 C 2.460403 2.468271 1.768890 2.147050 3.274737 9 H 2.712510 3.211378 1.807915 1.968866 3.366483 10 H 3.376368 3.794007 1.089675 2.191560 4.265004 11 H 2.192645 1.092263 3.794057 3.378929 2.562175 12 C 2.959281 2.571734 1.558955 2.579161 4.037963 13 H 3.895383 3.344909 2.199340 3.463014 4.980692 14 H 3.504771 3.297971 2.174219 3.028577 4.512927 15 C 2.587649 1.555041 2.570467 2.962776 3.559510 16 H 3.448882 2.187252 3.302487 3.866851 4.373769 17 H 3.071400 2.168482 3.332370 3.549637 3.905145 18 C 4.330378 3.553699 3.688242 4.392980 5.123070 19 H 4.841514 3.875302 3.994565 4.894463 5.732873 20 O 3.828857 3.475386 2.614850 3.477121 4.686714 21 O 3.523624 2.586994 3.735369 4.012162 4.165611 22 H 5.141972 4.462970 4.571158 5.197226 5.820111 23 H 2.104352 3.374759 2.209483 1.086555 2.392331 6 7 8 9 10 6 C 0.000000 7 H 1.080308 0.000000 8 C 1.464393 2.363456 0.000000 9 H 2.349326 2.998111 1.076745 0.000000 10 H 3.643670 4.441550 2.362495 2.029387 0.000000 11 H 2.065006 1.761812 3.290537 4.084010 4.868456 12 C 3.083306 3.905323 2.587162 3.125570 2.239637 13 H 3.502531 4.468717 2.881985 3.478560 2.524661 14 H 4.095108 4.811642 3.588967 3.949761 2.617452 15 C 2.562563 3.149118 2.876513 3.699403 3.537285 16 H 2.760316 3.422489 3.223809 4.197804 4.168790 17 H 3.528385 3.913392 3.916480 4.651235 4.266103 18 C 2.361552 3.277220 2.368153 3.266011 4.142766 19 H 3.075000 4.013702 3.078554 4.012733 4.426898 20 O 2.335053 3.363004 1.452268 2.089703 2.846208 21 O 1.445069 2.086333 2.343993 3.350588 4.493062 22 H 3.066634 3.818078 3.074602 3.795115 4.911144 23 H 3.510847 3.678414 2.864637 2.285262 2.562065 11 12 13 14 15 11 H 0.000000 12 C 3.545817 0.000000 13 H 4.220041 1.084069 0.000000 14 H 4.241183 1.111670 1.737199 0.000000 15 C 2.244878 1.543806 2.178148 2.191170 0.000000 16 H 2.533784 2.165358 2.300959 2.893270 1.074614 17 H 2.608552 2.193223 2.876473 2.315442 1.108198 18 C 3.911945 3.595308 3.254016 4.686371 3.485983 19 H 4.223193 3.481156 2.905672 4.480102 3.372246 20 O 4.172762 2.967171 2.699465 4.015192 3.407423 21 O 2.656989 3.634743 3.678205 4.711421 2.983905 22 H 4.711901 4.649766 4.271433 5.740812 4.558187 23 H 4.269916 3.548315 4.381872 3.855324 4.042470 16 17 18 19 20 16 H 0.000000 17 H 1.725756 0.000000 18 C 3.030470 4.547606 0.000000 19 H 2.677066 4.329361 1.096814 0.000000 20 O 3.348159 4.504257 1.434946 2.067573 0.000000 21 O 2.617983 3.962144 1.443409 2.078520 2.304577 22 H 4.081481 5.617027 1.095922 1.848247 2.066886 23 H 4.952698 4.562913 5.220545 5.814965 4.179901 21 22 23 21 O 0.000000 22 H 2.072512 0.000000 23 H 4.887177 5.911112 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 1.684375 0.943524 -0.704102 2 6 0 0.787045 1.332727 0.337672 3 6 0 1.105738 -1.312886 -0.167947 4 6 0 1.852030 -0.379769 -0.949899 5 1 0 2.112204 1.657100 -1.401549 6 6 0 -0.473134 0.915691 -0.624508 7 1 0 -0.161168 1.841846 -1.084920 8 6 0 -0.290442 -0.510841 -0.900327 9 1 0 0.167420 -1.075110 -1.694898 10 1 0 1.091534 -2.369419 -0.434268 11 1 0 0.502280 2.380587 0.455721 12 6 0 0.878834 -1.030325 1.348304 13 1 0 0.053598 -1.614249 1.739743 14 1 0 1.770031 -1.400039 1.900470 15 6 0 0.666129 0.472999 1.627787 16 1 0 -0.278857 0.631552 2.114263 17 1 0 1.417043 0.842948 2.353989 18 6 0 -2.403720 -0.217621 0.127403 19 1 0 -2.549141 -0.445068 1.190474 20 8 0 -1.492414 -1.176068 -0.429348 21 8 0 -1.764971 1.070888 0.004219 22 1 0 -3.320568 -0.212757 -0.472940 23 1 0 2.413585 -0.676928 -1.831349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8925790 1.1950398 1.1120156 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.5537441075 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= 225 RedAO= T EigKep= 7.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993824 0.002584 -0.110779 -0.005986 Ang= 12.74 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=329173426. 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) = -500.448493870 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0085 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 0.068034766 -0.024712726 -0.007782407 2 6 -0.057894111 -0.003055397 0.032352561 3 6 -0.044750130 0.051957132 0.030920080 4 6 0.067820394 0.018877894 -0.002815986 5 1 0.001845621 0.003179291 0.002037126 6 6 0.007374395 0.042109424 0.040676743 7 1 -0.044659275 -0.015063067 -0.048142930 8 6 -0.033791723 -0.087318505 0.027097031 9 1 -0.046709609 0.018851329 -0.044926624 10 1 0.000110331 0.001919995 -0.002910104 11 1 0.021259248 0.001781803 0.011255565 12 6 0.033876660 -0.013062148 -0.000128535 13 1 -0.008078320 -0.004145748 -0.004307716 14 1 -0.005102843 0.004420681 -0.002814003 15 6 0.036574619 0.005035223 -0.002039024 16 1 -0.012762925 0.008053389 -0.002322965 17 1 -0.003811230 -0.005166112 -0.002609828 18 6 0.033854436 -0.003371322 -0.015770542 19 1 -0.006300121 0.001100496 -0.001338547 20 8 -0.003232420 0.011413669 -0.008496177 21 8 0.000310929 -0.011305319 -0.004564621 22 1 -0.004385870 0.001223371 0.005677298 23 1 0.000417176 -0.002723355 0.000953603 ------------------------------------------------------------------- Cartesian Forces: Max 0.087318505 RMS 0.026378553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054027916 RMS 0.013873729 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.197 exceeds DXMaxT= 0.505 scaled by 0.843 Quartic linear search produced a step of 1.66211. Iteration 1 RMS(Cart)= 0.26440968 RMS(Int)= 0.03655128 Iteration 2 RMS(Cart)= 0.06329833 RMS(Int)= 0.01163808 Iteration 3 RMS(Cart)= 0.01026591 RMS(Int)= 0.00951519 Iteration 4 RMS(Cart)= 0.00009398 RMS(Int)= 0.00951509 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00951509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70037 0.04564 0.14119 0.00000 0.13940 2.83977 R2 2.56309 -0.01395 -0.17372 0.00000 -0.18119 2.38190 R3 2.05160 0.00060 -0.00041 0.00000 -0.00041 2.05120 R4 3.09809 0.05403 0.50320 0.00000 0.50719 3.60528 R5 2.06408 -0.00157 0.00441 0.00000 0.00441 2.06848 R6 2.93860 -0.01742 0.10380 0.00000 0.09424 3.03284 R7 2.69848 0.04262 0.13223 0.00000 0.12719 2.82567 R8 3.34272 0.03263 0.44560 0.00000 0.45241 3.79513 R9 2.05919 -0.00186 -0.00326 0.00000 -0.00326 2.05592 R10 2.94600 -0.01459 0.10929 0.00000 0.11012 3.05612 R11 2.05329 0.00093 0.00291 0.00000 0.00291 2.05620 R12 2.04149 0.00143 0.02225 0.00000 0.02225 2.06374 R13 2.76730 0.02252 0.20094 0.00000 0.21649 2.98379 R14 2.73079 -0.01814 0.07357 0.00000 0.07551 2.80630 R15 2.03475 -0.00086 0.00990 0.00000 0.00990 2.04466 R16 2.74439 -0.01724 0.07813 0.00000 0.07403 2.81842 R17 2.04859 0.00582 -0.05134 0.00000 -0.05134 1.99725 R18 2.10075 -0.00695 0.00102 0.00000 0.00102 2.10177 R19 2.91737 -0.00950 0.00299 0.00000 -0.00958 2.90779 R20 2.03073 0.01266 -0.07297 0.00000 -0.07297 1.95775 R21 2.09419 -0.00615 -0.00586 0.00000 -0.00586 2.08834 R22 2.07268 -0.00055 -0.00082 0.00000 -0.00082 2.07186 R23 2.71165 -0.00651 -0.03773 0.00000 -0.03596 2.67570 R24 2.72765 -0.00591 -0.02231 0.00000 -0.01682 2.71083 R25 2.07099 0.00078 -0.00467 0.00000 -0.00467 2.06632 A1 2.06629 -0.00664 -0.00783 0.00000 -0.01890 2.04739 A2 2.13742 0.00085 0.00892 0.00000 0.01486 2.15228 A3 2.06705 0.00502 0.00082 0.00000 0.00479 2.07184 A4 1.55633 0.03204 -0.07246 0.00000 -0.07483 1.48150 A5 2.09879 -0.00135 -0.02411 0.00000 -0.03356 2.06523 A6 2.09795 -0.00652 -0.03800 0.00000 -0.03344 2.06452 A7 1.67807 0.00651 -0.04446 0.00000 -0.04165 1.63641 A8 1.86137 -0.01683 0.27703 0.00000 0.27011 2.13148 A9 2.00474 -0.00162 0.00285 0.00000 -0.01523 1.98951 A10 1.46006 0.04220 -0.01455 0.00000 -0.02246 1.43761 A11 2.10198 -0.00188 -0.02035 0.00000 -0.03120 2.07078 A12 2.08314 -0.01059 -0.04207 0.00000 -0.04351 2.03963 A13 1.90514 -0.01730 -0.13466 0.00000 -0.13000 1.77513 A14 1.77790 -0.00523 0.29854 0.00000 0.30055 2.07845 A15 1.99495 0.00254 -0.00357 0.00000 -0.01253 1.98242 A16 2.06428 -0.00587 -0.00500 0.00000 -0.01982 2.04447 A17 2.06886 0.00502 0.00092 0.00000 0.00719 2.07605 A18 2.13604 0.00016 0.00585 0.00000 0.01292 2.14896 A19 1.37971 0.02112 0.02532 0.00000 0.01914 1.39885 A20 1.83635 0.00483 -0.03778 0.00000 -0.03292 1.80343 A21 1.98722 -0.00359 0.22788 0.00000 0.23759 2.22481 A22 2.37293 -0.01207 0.00340 0.00000 -0.00361 2.36932 A23 1.92998 0.00279 -0.02430 0.00000 -0.03493 1.89505 A24 1.87349 -0.00366 -0.05383 0.00000 -0.06435 1.80914 A25 2.05125 -0.02290 -0.19245 0.00000 -0.17039 1.88086 A26 1.29978 0.04139 0.11626 0.00000 0.10556 1.40534 A27 1.88735 0.00540 0.29574 0.00000 0.29217 2.17952 A28 2.34976 -0.02033 -0.00279 0.00000 -0.00692 2.34284 A29 1.85655 0.00558 -0.06042 0.00000 -0.04539 1.81116 A30 1.92966 0.00095 -0.02060 0.00000 -0.05664 1.87302 A31 1.94374 -0.00948 0.02451 0.00000 0.02736 1.97111 A32 1.88192 0.00307 0.00991 0.00000 0.01011 1.89203 A33 1.95263 0.00585 -0.03131 0.00000 -0.03570 1.91693 A34 1.82531 0.00244 -0.02006 0.00000 -0.02094 1.80438 A35 1.93292 0.00203 0.00271 0.00000 -0.00333 1.92959 A36 1.92238 -0.00420 0.01558 0.00000 0.02513 1.94751 A37 1.95785 0.00133 -0.02753 0.00000 -0.04119 1.91666 A38 1.94162 -0.00552 0.02575 0.00000 0.02913 1.97075 A39 1.88221 0.00150 0.00667 0.00000 0.01208 1.89430 A40 1.92494 0.00243 -0.00411 0.00000 -0.00435 1.92059 A41 1.92874 -0.00169 0.02246 0.00000 0.03188 1.96062 A42 1.82343 0.00192 -0.02209 0.00000 -0.02439 1.79904 A43 1.89837 0.00024 0.00065 0.00000 -0.00015 1.89823 A44 1.90340 -0.00147 0.00841 0.00000 0.00905 1.91245 A45 2.00528 -0.00656 -0.02060 0.00000 -0.02054 1.98474 A46 1.85678 0.01676 0.00006 0.00000 0.00278 1.85956 A47 1.89835 -0.00298 0.00737 0.00000 0.00682 1.90517 A48 1.89600 -0.00405 0.00554 0.00000 0.00357 1.89958 A49 1.92357 -0.01239 0.06064 0.00000 0.05033 1.97389 A50 1.91438 -0.00628 0.05363 0.00000 0.05663 1.97101 D1 -1.27948 0.01819 -0.13202 0.00000 -0.11487 -1.39434 D2 -2.96605 -0.00804 -0.03436 0.00000 -0.02561 -2.99167 D3 0.62035 0.01683 0.14290 0.00000 0.14821 0.76856 D4 1.69061 0.01336 -0.11926 0.00000 -0.10938 1.58123 D5 0.00404 -0.01287 -0.02160 0.00000 -0.02012 -0.01609 D6 -2.69275 0.01200 0.15566 0.00000 0.15370 -2.53905 D7 0.01730 0.00127 0.00732 0.00000 0.00997 0.02728 D8 2.98422 -0.00293 0.01868 0.00000 0.01313 2.99735 D9 -2.95980 0.00626 -0.00581 0.00000 0.00359 -2.95621 D10 0.00711 0.00206 0.00555 0.00000 0.00675 0.01386 D11 -1.30139 0.00492 0.03970 0.00000 0.04226 -1.25913 D12 1.05346 -0.00356 0.04838 0.00000 0.04209 1.09555 D13 3.10009 -0.00685 0.07854 0.00000 0.07528 -3.10781 D14 0.79903 0.00759 0.00112 0.00000 0.00371 0.80274 D15 -3.12931 -0.00089 0.00980 0.00000 0.00354 -3.12577 D16 -1.08267 -0.00418 0.03996 0.00000 0.03673 -1.04594 D17 2.86319 0.00366 0.05881 0.00000 0.06000 2.92318 D18 -1.06515 -0.00483 0.06749 0.00000 0.05983 -1.00532 D19 0.98149 -0.00811 0.09764 0.00000 0.09302 1.07450 D20 -0.57038 -0.01743 -0.12986 0.00000 -0.13369 -0.70407 D21 -2.73591 -0.01744 -0.12365 0.00000 -0.11872 -2.85463 D22 1.55744 -0.01769 -0.11452 0.00000 -0.11210 1.44534 D23 1.15767 0.00845 -0.05302 0.00000 -0.07084 1.08683 D24 -1.00786 0.00844 -0.04680 0.00000 -0.05587 -1.06373 D25 -2.99770 0.00820 -0.03767 0.00000 -0.04924 -3.04695 D26 2.99329 0.00601 0.04273 0.00000 0.03709 3.03038 D27 0.82776 0.00601 0.04894 0.00000 0.05206 0.87982 D28 -1.16208 0.00576 0.05808 0.00000 0.05868 -1.10340 D29 1.07999 -0.00033 0.18661 0.00000 0.17041 1.25040 D30 -1.87981 0.00357 0.17538 0.00000 0.16791 -1.71189 D31 2.97399 0.00399 0.01787 0.00000 0.00799 2.98199 D32 0.01420 0.00788 0.00664 0.00000 0.00549 0.01970 D33 -0.66655 -0.01774 -0.15345 0.00000 -0.15671 -0.82326 D34 2.65684 -0.01384 -0.16467 0.00000 -0.15921 2.49763 D35 -1.07776 0.01223 -0.04391 0.00000 -0.04294 -1.12070 D36 1.23730 0.00561 -0.00857 0.00000 -0.02686 1.21044 D37 3.10500 0.01625 -0.09024 0.00000 -0.06959 3.03541 D38 3.10995 0.00126 -0.00131 0.00000 -0.00326 3.10669 D39 -0.85817 -0.00536 0.03403 0.00000 0.01281 -0.84536 D40 1.00953 0.00528 -0.04764 0.00000 -0.02992 0.97961 D41 0.99443 0.00901 -0.10428 0.00000 -0.08077 0.91366 D42 -2.97369 0.00239 -0.06895 0.00000 -0.06470 -3.03838 D43 -1.10599 0.01303 -0.15061 0.00000 -0.10742 -1.21341 D44 2.81558 0.02119 0.13393 0.00000 0.12614 2.94172 D45 -1.47455 0.02086 0.12841 0.00000 0.12162 -1.35293 D46 0.64187 0.02131 0.13507 0.00000 0.13714 0.77901 D47 1.25616 -0.02290 -0.01729 0.00000 0.00311 1.25927 D48 -3.03398 -0.02323 -0.02280 0.00000 -0.00140 -3.03538 D49 -0.91755 -0.02278 -0.01614 0.00000 0.01412 -0.90343 D50 -0.79578 -0.00019 -0.03031 0.00000 -0.03498 -0.83076 D51 1.19726 -0.00052 -0.03582 0.00000 -0.03949 1.15777 D52 -2.96949 -0.00007 -0.02916 0.00000 -0.02398 -2.99347 D53 0.01001 -0.00089 -0.00941 0.00000 -0.00402 0.00600 D54 -1.65121 -0.02810 0.01243 0.00000 0.01580 -1.63542 D55 2.12649 -0.00455 0.20899 0.00000 0.22118 2.34766 D56 1.57892 0.03175 -0.01034 0.00000 -0.01090 1.56802 D57 -0.08230 0.00454 0.01151 0.00000 0.00891 -0.07339 D58 -2.58779 0.02809 0.20807 0.00000 0.21429 -2.37350 D59 -2.11243 0.00259 -0.22820 0.00000 -0.22913 -2.34156 D60 2.50954 -0.02462 -0.20636 0.00000 -0.20932 2.30022 D61 0.00405 -0.00107 -0.00980 0.00000 -0.00394 0.00011 D62 -2.02900 0.00174 -0.04299 0.00000 -0.05165 -2.08065 D63 2.73918 -0.02243 -0.14421 0.00000 -0.13766 2.60153 D64 -0.00398 0.00330 0.00422 0.00000 0.00070 -0.00328 D65 2.21549 -0.02253 -0.07629 0.00000 -0.05466 2.16083 D66 -0.00274 -0.00147 0.01120 0.00000 0.00588 0.00314 D67 -2.67586 0.02500 0.14666 0.00000 0.13131 -2.54455 D68 -0.03928 -0.00295 -0.00107 0.00000 0.00028 -0.03900 D69 2.13550 -0.00735 0.00928 0.00000 0.00525 2.14076 D70 -2.14032 -0.00458 -0.00683 0.00000 -0.00856 -2.14888 D71 -2.21900 0.00359 -0.01199 0.00000 -0.00671 -2.22571 D72 -0.04422 -0.00081 -0.00165 0.00000 -0.00174 -0.04596 D73 1.96314 0.00196 -0.01776 0.00000 -0.01555 1.94759 D74 2.05360 0.00191 0.00163 0.00000 0.00600 2.05960 D75 -2.05480 -0.00249 0.01197 0.00000 0.01098 -2.04383 D76 -0.04745 0.00029 -0.00413 0.00000 -0.00284 -0.05029 D77 -2.04774 -0.00391 -0.01858 0.00000 -0.01756 -2.06530 D78 0.00034 0.00345 -0.00837 0.00000 -0.00551 -0.00518 D79 2.03975 0.00610 0.00179 0.00000 0.00363 2.04338 D80 2.04701 0.00445 0.00782 0.00000 0.00898 2.05599 D81 0.00228 -0.00412 0.00278 0.00000 0.00298 0.00526 D82 -2.03870 -0.00745 -0.00860 0.00000 -0.00830 -2.04700 Item Value Threshold Converged? Maximum Force 0.054028 0.000450 NO RMS Force 0.013874 0.000300 NO Maximum Displacement 1.308194 0.001800 NO RMS Displacement 0.326268 0.001200 NO Predicted change in Energy=-1.894167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658497 0.417669 -0.923000 2 6 0 0.970859 1.187581 0.169073 3 6 0 0.814507 -1.438564 0.254336 4 6 0 1.596893 -0.840185 -0.870685 5 1 0 2.065931 0.883077 -1.814957 6 6 0 -0.620049 0.848812 -0.827956 7 1 0 -0.145395 1.586520 -1.478444 8 6 0 -0.738382 -0.725465 -0.800783 9 1 0 -0.420280 -1.517878 -1.465302 10 1 0 0.617452 -2.508441 0.241483 11 1 0 0.889749 2.274343 0.066578 12 6 0 1.095921 -0.850193 1.734218 13 1 0 0.385367 -1.171985 2.447378 14 1 0 2.050026 -1.282306 2.108342 15 6 0 1.152194 0.686659 1.682988 16 1 0 0.448727 1.089402 2.328143 17 1 0 2.106291 1.085206 2.072992 18 6 0 -2.915694 0.226656 -0.312146 19 1 0 -3.304451 0.262813 0.712361 20 8 0 -2.173610 -0.968073 -0.475713 21 8 0 -1.996990 1.309341 -0.516096 22 1 0 -3.693207 0.274063 -1.079517 23 1 0 1.965181 -1.421047 -1.713840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502743 0.000000 3 C 2.354578 2.632177 0.000000 4 C 1.260447 2.363229 1.495279 0.000000 5 H 1.085447 2.286544 3.352321 2.020217 0.000000 6 C 2.320925 1.907831 2.908848 2.787359 2.861789 7 H 2.220080 2.029652 3.615947 3.048579 2.344789 8 C 2.658331 2.742603 2.008296 2.339137 3.388234 9 H 2.891668 3.453398 2.118524 2.209485 3.473915 10 H 3.316913 3.713586 1.087948 2.231434 4.222491 11 H 2.239973 1.094594 3.718413 3.328483 2.619008 12 C 2.997461 2.572517 1.617227 2.652657 4.067160 13 H 3.937932 3.331820 2.250480 3.547877 5.021461 14 H 3.497462 3.320498 2.233441 3.045554 4.481229 15 C 2.668309 1.604912 2.582954 3.008364 3.620651 16 H 3.533370 2.223476 3.290150 3.908209 4.452325 17 H 3.101950 2.219143 3.368328 3.554132 3.893409 18 C 4.618750 4.032399 4.124107 4.670499 5.244608 19 H 5.227738 4.407793 4.479988 5.267430 5.967669 20 O 4.099438 3.866559 3.111781 3.793291 4.816019 21 O 3.784605 3.048346 4.006129 4.202641 4.286732 22 H 5.355917 4.913960 5.003173 5.410205 5.837760 23 H 2.024934 3.367339 2.279928 1.088093 2.308541 6 7 8 9 10 6 C 0.000000 7 H 1.092083 0.000000 8 C 1.578952 2.481156 0.000000 9 H 2.459134 3.116572 1.081986 0.000000 10 H 3.734469 4.506527 2.470548 2.229623 0.000000 11 H 2.260934 1.982856 3.521644 4.294622 4.793721 12 C 3.520782 4.218961 3.131525 3.602998 2.281880 13 H 3.977725 4.827332 3.465940 4.009710 2.589586 14 H 4.504754 5.090684 4.067960 4.350728 2.653457 15 C 3.077658 3.533856 3.426002 4.152636 3.545779 16 H 3.340827 3.884612 3.806987 4.684368 4.162583 17 H 3.988021 4.234868 4.430494 5.067458 4.299461 18 C 2.433746 3.299096 2.426105 3.255804 4.502264 19 H 3.149918 4.065890 3.138631 4.028836 4.825236 20 O 2.416340 3.412487 1.491444 2.087040 3.267588 21 O 1.485028 2.105076 2.409476 3.373451 4.688784 22 H 3.136545 3.803768 3.131730 3.751257 5.298033 23 H 3.552529 3.681765 2.937135 2.400327 2.611912 11 12 13 14 15 11 H 0.000000 12 C 3.547711 0.000000 13 H 4.218979 1.056898 0.000000 14 H 4.262018 1.112208 1.702411 0.000000 15 C 2.280877 1.538735 2.151016 2.205414 0.000000 16 H 2.590996 2.129234 2.265414 2.870099 1.035999 17 H 2.630536 2.209386 2.862980 2.368445 1.105100 18 C 4.337955 4.630363 4.524176 5.726613 4.554105 19 H 4.696233 4.652553 4.322463 5.745135 4.580769 20 O 4.493497 3.948104 3.890296 4.961369 4.296405 21 O 3.099033 4.392448 4.540350 5.475641 3.891152 22 H 5.130121 5.667168 5.582545 6.750514 5.592814 23 H 4.240560 3.601470 4.457979 3.825640 4.079437 16 17 18 19 20 16 H 0.000000 17 H 1.677092 0.000000 18 C 4.362887 5.625507 0.000000 19 H 4.168975 5.639484 1.096382 0.000000 20 O 4.355625 5.387895 1.415917 2.050708 0.000000 21 O 3.757606 4.857009 1.434510 2.076965 2.284609 22 H 5.425177 6.650597 1.093450 1.833599 2.053449 23 H 4.993957 4.543271 5.338783 6.040766 4.343700 21 22 23 21 O 0.000000 22 H 2.065525 0.000000 23 H 4.958669 5.940800 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 1.448477 0.584201 -1.326099 2 6 0 1.009566 1.308190 -0.084554 3 6 0 1.157568 -1.317246 0.031809 4 6 0 1.535209 -0.671674 -1.262982 5 1 0 1.545294 1.065517 -2.294167 6 6 0 -0.749090 0.784674 -0.606931 7 1 0 -0.550331 1.549781 -1.360423 8 6 0 -0.690448 -0.792282 -0.553428 9 1 0 -0.485477 -1.565138 -1.282382 10 1 0 1.077330 -2.401555 0.070119 11 1 0 0.790508 2.378174 -0.157245 12 6 0 1.770298 -0.665756 1.379231 13 1 0 1.319725 -1.039509 2.259190 14 1 0 2.830060 -0.989320 1.475241 15 6 0 1.649640 0.867079 1.319536 16 1 0 1.111591 1.212877 2.134534 17 1 0 2.627025 1.370037 1.433535 18 6 0 -2.737871 -0.053365 0.518041 19 1 0 -2.832910 -0.030580 1.610058 20 8 0 -1.948397 -1.170593 0.152866 21 8 0 -2.028329 1.111218 0.072941 22 1 0 -3.696271 -0.104576 -0.005867 23 1 0 1.717180 -1.233621 -2.176791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8552083 0.9115134 0.8792527 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.6902154828 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= 225 RedAO= T EigKep= 1.20D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982519 0.130496 -0.131968 0.014537 Ang= 21.46 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=329173426. 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) = -500.426421832 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0102 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 0.026660869 0.122033481 0.017509324 2 6 -0.038206621 -0.004341995 -0.000907289 3 6 -0.026180898 0.029236767 0.004020709 4 6 0.010574583 -0.122447674 0.025883607 5 1 0.001434683 0.008829874 0.003021697 6 6 -0.011428763 -0.015817137 0.046113813 7 1 -0.026185376 -0.016790692 -0.023041769 8 6 -0.025635247 0.003989859 0.038992212 9 1 -0.016969381 0.015087107 -0.020701874 10 1 0.003945813 -0.000694779 -0.000967453 11 1 0.014814143 -0.002252818 0.004312394 12 6 0.021372141 -0.007020820 -0.045345300 13 1 -0.024231077 -0.010457931 0.010487087 14 1 -0.004602587 0.003809936 -0.008430372 15 6 0.030043192 -0.007083302 -0.054374170 16 1 -0.036583030 0.020158150 0.018874177 17 1 -0.000263435 -0.004303710 -0.007189627 18 6 0.043957700 0.000153376 0.000070372 19 1 -0.004832985 0.002296249 -0.000859835 20 8 0.037111929 -0.005914112 -0.008522812 21 8 0.032019750 -0.002559070 -0.003912588 22 1 -0.005434554 0.001230768 0.001358330 23 1 -0.001380850 -0.007141527 0.003609367 ------------------------------------------------------------------- Cartesian Forces: Max 0.122447674 RMS 0.028580385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104655691 RMS 0.015785027 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63828. Iteration 1 RMS(Cart)= 0.18621120 RMS(Int)= 0.01515977 Iteration 2 RMS(Cart)= 0.02913207 RMS(Int)= 0.00120436 Iteration 3 RMS(Cart)= 0.00004345 RMS(Int)= 0.00120340 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00120340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83977 -0.02179 -0.08898 0.00000 -0.08864 2.75114 R2 2.38190 0.10466 0.11565 0.00000 0.11690 2.49880 R3 2.05120 0.00184 0.00026 0.00000 0.00026 2.05146 R4 3.60528 -0.01221 -0.32373 0.00000 -0.32442 3.28086 R5 2.06848 -0.00374 -0.00281 0.00000 -0.00281 2.06567 R6 3.03284 -0.04192 -0.06015 0.00000 -0.05872 2.97413 R7 2.82567 -0.02075 -0.08118 0.00000 -0.08035 2.74531 R8 3.79513 -0.01676 -0.28877 0.00000 -0.29011 3.50502 R9 2.05592 -0.00002 0.00208 0.00000 0.00208 2.05801 R10 3.05612 -0.04237 -0.07029 0.00000 -0.07036 2.98575 R11 2.05620 0.00055 -0.00185 0.00000 -0.00185 2.05434 R12 2.06374 -0.00900 -0.01420 0.00000 -0.01420 2.04953 R13 2.98379 -0.01175 -0.13818 0.00000 -0.14091 2.84288 R14 2.80630 -0.04831 -0.04820 0.00000 -0.04854 2.75776 R15 2.04466 -0.00332 -0.00632 0.00000 -0.00632 2.03834 R16 2.81842 -0.05069 -0.04725 0.00000 -0.04672 2.77170 R17 1.99725 0.02655 0.03277 0.00000 0.03277 2.03002 R18 2.10177 -0.00827 -0.00065 0.00000 -0.00065 2.10112 R19 2.90779 0.00794 0.00612 0.00000 0.00795 2.91574 R20 1.95775 0.04443 0.04658 0.00000 0.04658 2.00433 R21 2.08834 -0.00432 0.00374 0.00000 0.00374 2.09207 R22 2.07186 0.00098 0.00052 0.00000 0.00052 2.07238 R23 2.67570 -0.00649 0.02295 0.00000 0.02294 2.69863 R24 2.71083 -0.01408 0.01073 0.00000 0.01017 2.72100 R25 2.06632 0.00297 0.00298 0.00000 0.00298 2.06930 A1 2.04739 -0.00861 0.01206 0.00000 0.01362 2.06101 A2 2.15228 -0.00431 -0.00948 0.00000 -0.01033 2.14195 A3 2.07184 0.01188 -0.00306 0.00000 -0.00363 2.06820 A4 1.48150 0.03309 0.04777 0.00000 0.04815 1.52965 A5 2.06523 -0.00394 0.02142 0.00000 0.02284 2.08807 A6 2.06452 -0.00862 0.02134 0.00000 0.02078 2.08530 A7 1.63641 0.01390 0.02659 0.00000 0.02631 1.66273 A8 2.13148 -0.03659 -0.17240 0.00000 -0.17154 1.95994 A9 1.98951 0.00619 0.00972 0.00000 0.01224 2.00175 A10 1.43761 0.03468 0.01433 0.00000 0.01531 1.45292 A11 2.07078 -0.00536 0.01992 0.00000 0.02151 2.09230 A12 2.03963 -0.01031 0.02777 0.00000 0.02813 2.06776 A13 1.77513 0.00564 0.08298 0.00000 0.08270 1.85783 A14 2.07845 -0.03260 -0.19184 0.00000 -0.19215 1.88630 A15 1.98242 0.01022 0.00800 0.00000 0.00922 1.99164 A16 2.04447 -0.00839 0.01265 0.00000 0.01474 2.05921 A17 2.07605 0.01111 -0.00459 0.00000 -0.00553 2.07053 A18 2.14896 -0.00376 -0.00825 0.00000 -0.00923 2.13973 A19 1.39885 0.01166 -0.01222 0.00000 -0.01150 1.38735 A20 1.80343 0.00989 0.02101 0.00000 0.02036 1.82379 A21 2.22481 -0.02216 -0.15165 0.00000 -0.15296 2.07185 A22 2.36932 -0.00920 0.00230 0.00000 0.00320 2.37252 A23 1.89505 -0.00315 0.02230 0.00000 0.02390 1.91895 A24 1.80914 0.00643 0.04108 0.00000 0.04272 1.85186 A25 1.88086 0.00759 0.10876 0.00000 0.10652 1.98738 A26 1.40534 0.01435 -0.06738 0.00000 -0.06650 1.33883 A27 2.17952 -0.02325 -0.18649 0.00000 -0.18619 1.99333 A28 2.34284 -0.01157 0.00442 0.00000 0.00513 2.34796 A29 1.81116 0.00889 0.02897 0.00000 0.02713 1.83829 A30 1.87302 -0.00317 0.03615 0.00000 0.04093 1.91395 A31 1.97111 -0.01036 -0.01747 0.00000 -0.01778 1.95333 A32 1.89203 -0.00383 -0.00645 0.00000 -0.00657 1.88546 A33 1.91693 0.01175 0.02279 0.00000 0.02341 1.94035 A34 1.80438 0.00533 0.01336 0.00000 0.01349 1.81787 A35 1.92959 -0.00168 0.00213 0.00000 0.00275 1.93234 A36 1.94751 -0.00202 -0.01604 0.00000 -0.01718 1.93033 A37 1.91666 0.01022 0.02629 0.00000 0.02833 1.94499 A38 1.97075 -0.00860 -0.01859 0.00000 -0.01912 1.95162 A39 1.89430 -0.00471 -0.00771 0.00000 -0.00849 1.88580 A40 1.92059 -0.00119 0.00278 0.00000 0.00262 1.92321 A41 1.96062 -0.00209 -0.02035 0.00000 -0.02159 1.93903 A42 1.79904 0.00559 0.01557 0.00000 0.01593 1.81497 A43 1.89823 0.00186 0.00009 0.00000 0.00025 1.89848 A44 1.91245 -0.00123 -0.00578 0.00000 -0.00582 1.90663 A45 1.98474 -0.00465 0.01311 0.00000 0.01311 1.99785 A46 1.85956 0.01438 -0.00177 0.00000 -0.00204 1.85752 A47 1.90517 -0.00374 -0.00435 0.00000 -0.00438 1.90080 A48 1.89958 -0.00530 -0.00228 0.00000 -0.00211 1.89747 A49 1.97389 -0.01624 -0.03212 0.00000 -0.03090 1.94299 A50 1.97101 -0.01343 -0.03615 0.00000 -0.03690 1.93411 D1 -1.39434 0.02975 0.07332 0.00000 0.07116 -1.32318 D2 -2.99167 -0.00414 0.01635 0.00000 0.01531 -2.97635 D3 0.76856 0.00444 -0.09460 0.00000 -0.09529 0.67327 D4 1.58123 0.02352 0.06981 0.00000 0.06853 1.64976 D5 -0.01609 -0.01037 0.01284 0.00000 0.01267 -0.00341 D6 -2.53905 -0.00179 -0.09810 0.00000 -0.09793 -2.63698 D7 0.02728 -0.00047 -0.00637 0.00000 -0.00678 0.02049 D8 2.99735 -0.00735 -0.00838 0.00000 -0.00782 2.98953 D9 -2.95621 0.00694 -0.00229 0.00000 -0.00351 -2.95972 D10 0.01386 0.00007 -0.00431 0.00000 -0.00454 0.00932 D11 -1.25913 0.00906 -0.02697 0.00000 -0.02737 -1.28650 D12 1.09555 0.00140 -0.02686 0.00000 -0.02617 1.06938 D13 -3.10781 0.00516 -0.04805 0.00000 -0.04790 3.12748 D14 0.80274 0.00506 -0.00237 0.00000 -0.00264 0.80010 D15 -3.12577 -0.00260 -0.00226 0.00000 -0.00144 -3.12721 D16 -1.04594 0.00117 -0.02344 0.00000 -0.02317 -1.06911 D17 2.92318 0.00681 -0.03829 0.00000 -0.03880 2.88438 D18 -1.00532 -0.00085 -0.03819 0.00000 -0.03760 -1.04293 D19 1.07450 0.00291 -0.05937 0.00000 -0.05933 1.01517 D20 -0.70407 -0.01030 0.08533 0.00000 0.08574 -0.61834 D21 -2.85463 -0.01025 0.07578 0.00000 0.07513 -2.77950 D22 1.44534 -0.00945 0.07155 0.00000 0.07128 1.51662 D23 1.08683 0.00308 0.04521 0.00000 0.04735 1.13418 D24 -1.06373 0.00313 0.03566 0.00000 0.03674 -1.02699 D25 -3.04695 0.00393 0.03143 0.00000 0.03290 -3.01405 D26 3.03038 0.00111 -0.02367 0.00000 -0.02308 3.00730 D27 0.87982 0.00116 -0.03323 0.00000 -0.03369 0.84613 D28 -1.10340 0.00196 -0.03745 0.00000 -0.03753 -1.14093 D29 1.25040 -0.02368 -0.10877 0.00000 -0.10697 1.14343 D30 -1.71189 -0.01805 -0.10718 0.00000 -0.10642 -1.81831 D31 2.98199 0.00144 -0.00510 0.00000 -0.00395 2.97803 D32 0.01970 0.00708 -0.00351 0.00000 -0.00341 0.01629 D33 -0.82326 -0.00310 0.10003 0.00000 0.10038 -0.72288 D34 2.49763 0.00253 0.10162 0.00000 0.10093 2.59856 D35 -1.12070 0.00138 0.02741 0.00000 0.02739 -1.09330 D36 1.21044 -0.00616 0.01715 0.00000 0.01950 1.22994 D37 3.03541 -0.00052 0.04442 0.00000 0.04168 3.07709 D38 3.10669 0.00143 0.00208 0.00000 0.00248 3.10917 D39 -0.84536 -0.00612 -0.00818 0.00000 -0.00542 -0.85078 D40 0.97961 -0.00048 0.01909 0.00000 0.01676 0.99637 D41 0.91366 0.00458 0.05155 0.00000 0.04900 0.96267 D42 -3.03838 -0.00297 0.04129 0.00000 0.04110 -2.99728 D43 -1.21341 0.00267 0.06857 0.00000 0.06328 -1.15013 D44 2.94172 0.01099 -0.08051 0.00000 -0.07965 2.86207 D45 -1.35293 0.00943 -0.07763 0.00000 -0.07692 -1.42985 D46 0.77901 0.01179 -0.08753 0.00000 -0.08785 0.69116 D47 1.25927 -0.00836 -0.00199 0.00000 -0.00431 1.25497 D48 -3.03538 -0.00993 0.00089 0.00000 -0.00157 -3.03695 D49 -0.90343 -0.00757 -0.00901 0.00000 -0.01251 -0.91594 D50 -0.83076 0.00135 0.02233 0.00000 0.02295 -0.80781 D51 1.15777 -0.00021 0.02521 0.00000 0.02568 1.18345 D52 -2.99347 0.00215 0.01530 0.00000 0.01475 -2.97872 D53 0.00600 0.00140 0.00256 0.00000 0.00187 0.00786 D54 -1.63542 -0.02246 -0.01008 0.00000 -0.01024 -1.64565 D55 2.34766 -0.01631 -0.14117 0.00000 -0.14261 2.20505 D56 1.56802 0.02634 0.00696 0.00000 0.00683 1.57485 D57 -0.07339 0.00249 -0.00569 0.00000 -0.00527 -0.07866 D58 -2.37350 0.00864 -0.13678 0.00000 -0.13764 -2.51114 D59 -2.34156 0.01813 0.14625 0.00000 0.14627 -2.19529 D60 2.30022 -0.00572 0.13361 0.00000 0.13417 2.43439 D61 0.00011 0.00042 0.00252 0.00000 0.00179 0.00190 D62 -2.08065 -0.00218 0.03297 0.00000 0.03413 -2.04652 D63 2.60153 -0.00704 0.08786 0.00000 0.08684 2.68836 D64 -0.00328 0.00301 -0.00045 0.00000 0.00011 -0.00318 D65 2.16083 -0.00165 0.03489 0.00000 0.03265 2.19348 D66 0.00314 -0.00381 -0.00375 0.00000 -0.00317 -0.00003 D67 -2.54455 0.00684 -0.08381 0.00000 -0.08159 -2.62614 D68 -0.03900 -0.00193 -0.00018 0.00000 -0.00026 -0.03926 D69 2.14076 -0.00657 -0.00335 0.00000 -0.00285 2.13791 D70 -2.14888 -0.00165 0.00547 0.00000 0.00563 -2.14325 D71 -2.22571 0.00414 0.00428 0.00000 0.00373 -2.22198 D72 -0.04596 -0.00050 0.00111 0.00000 0.00114 -0.04482 D73 1.94759 0.00441 0.00993 0.00000 0.00962 1.95721 D74 2.05960 -0.00019 -0.00383 0.00000 -0.00426 2.05533 D75 -2.04383 -0.00483 -0.00701 0.00000 -0.00685 -2.05068 D76 -0.05029 0.00008 0.00181 0.00000 0.00163 -0.04866 D77 -2.06530 -0.00167 0.01121 0.00000 0.01110 -2.05420 D78 -0.00518 0.00565 0.00352 0.00000 0.00329 -0.00189 D79 2.04338 0.00533 -0.00232 0.00000 -0.00252 2.04086 D80 2.05599 0.00421 -0.00573 0.00000 -0.00592 2.05007 D81 0.00526 -0.00534 -0.00190 0.00000 -0.00209 0.00316 D82 -2.04700 -0.00599 0.00530 0.00000 0.00520 -2.04180 Item Value Threshold Converged? Maximum Force 0.104656 0.000450 NO RMS Force 0.015785 0.000300 NO Maximum Displacement 0.811545 0.001800 NO RMS Displacement 0.206770 0.001200 NO Predicted change in Energy=-6.985556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685065 0.441676 -0.950942 2 6 0 0.941063 1.206963 0.039141 3 6 0 0.799144 -1.476827 0.142789 4 6 0 1.625055 -0.877929 -0.891473 5 1 0 2.154800 0.900401 -1.815473 6 6 0 -0.499093 0.822780 -0.851138 7 1 0 -0.049806 1.558296 -1.509502 8 6 0 -0.581650 -0.678601 -0.804020 9 1 0 -0.260796 -1.474669 -1.457315 10 1 0 0.603784 -2.548117 0.128520 11 1 0 0.844199 2.289695 -0.075704 12 6 0 0.829730 -0.845516 1.590852 13 1 0 0.000745 -1.174842 2.189452 14 1 0 1.722689 -1.243060 2.120781 15 6 0 0.878143 0.695311 1.526160 16 1 0 0.055050 1.109822 2.051202 17 1 0 1.763200 1.089067 2.062117 18 6 0 -2.650307 0.219568 -0.011570 19 1 0 -2.875000 0.260640 1.061036 20 8 0 -1.919672 -0.977114 -0.282617 21 8 0 -1.781043 1.314396 -0.356566 22 1 0 -3.531297 0.252238 -0.661091 23 1 0 2.055533 -1.456174 -1.705188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455839 0.000000 3 C 2.379444 2.689537 0.000000 4 C 1.322307 2.383414 1.452758 0.000000 5 H 1.085584 2.237572 3.365086 2.072888 0.000000 6 C 2.219402 1.736157 2.821613 2.721404 2.824732 7 H 2.137430 1.871777 3.558476 3.020316 2.320933 8 C 2.532707 2.566111 1.854779 2.217414 3.317294 9 H 2.777619 3.297726 1.919325 2.057355 3.406514 10 H 3.357569 3.771255 1.089051 2.207466 4.251709 11 H 2.210943 1.093106 3.773123 3.362894 2.583526 12 C 2.974757 2.575436 1.579993 2.606824 4.050566 13 H 3.913073 3.343805 2.217537 3.495517 4.998601 14 H 3.503603 3.308591 2.195458 3.035874 4.502804 15 C 2.617534 1.573839 2.576459 2.979583 3.583074 16 H 3.480838 2.200647 3.299465 3.882706 4.404995 17 H 3.082814 2.186833 3.346197 3.551317 3.901877 18 C 4.441532 3.724978 3.847116 4.500828 5.177514 19 H 4.987487 4.062282 4.166690 5.035785 5.829450 20 O 3.931126 3.613520 2.796899 3.598004 4.740889 21 O 3.623372 2.752814 3.833751 4.085819 4.217897 22 H 5.227842 4.626427 4.731660 5.283779 5.838185 23 H 2.075565 3.372985 2.234716 1.087111 2.361242 6 7 8 9 10 6 C 0.000000 7 H 1.084567 0.000000 8 C 1.504387 2.405051 0.000000 9 H 2.387992 3.040743 1.078641 0.000000 10 H 3.679539 4.469107 2.402077 2.101109 0.000000 11 H 2.134846 1.841185 3.372576 4.159363 4.848085 12 C 3.242267 4.020459 2.784828 3.297939 2.255730 13 H 3.672263 4.599441 3.089711 3.668407 2.548918 14 H 4.246918 4.916125 3.766040 4.097637 2.631392 15 C 2.750376 3.289539 3.073820 3.860973 3.542385 16 H 2.968677 3.590367 3.428722 4.369101 4.168732 17 H 3.698098 4.032818 4.103378 4.801635 4.279269 18 C 2.386726 3.286122 2.390403 3.266555 4.274203 19 H 3.101185 4.034018 3.101623 4.023363 4.567345 20 O 2.362388 3.380821 1.466722 2.092689 3.000819 21 O 1.459344 2.094261 2.368712 3.361797 4.565272 22 H 3.091262 3.813970 3.096338 3.783167 5.056121 23 H 3.528335 3.682089 2.893347 2.329628 2.581163 11 12 13 14 15 11 H 0.000000 12 C 3.550657 0.000000 13 H 4.224377 1.074241 0.000000 14 H 4.251665 1.111864 1.724662 0.000000 15 C 2.260350 1.542944 2.169621 2.196387 0.000000 16 H 2.557067 2.152997 2.289486 2.884773 1.060646 17 H 2.618463 2.199106 2.871889 2.333216 1.107077 18 C 4.062156 3.976534 3.717117 5.080286 3.878261 19 H 4.386534 3.902475 3.406442 4.952062 3.806752 20 O 4.284138 3.329627 3.136595 4.371939 3.727794 21 O 2.814602 3.908170 3.981618 4.995395 3.316503 22 H 4.861982 5.029400 4.757885 6.130179 4.942017 23 H 4.260761 3.569227 4.412429 3.846329 4.056692 16 17 18 19 20 16 H 0.000000 17 H 1.708311 0.000000 18 C 3.516609 4.953307 0.000000 19 H 3.207294 4.816779 1.096657 0.000000 20 O 3.701559 4.830158 1.428055 2.061575 0.000000 21 O 3.034870 4.296796 1.439893 2.077677 2.296890 22 H 4.577539 6.012307 1.095028 1.842964 2.062009 23 H 4.969581 4.555908 5.274598 5.908435 4.249172 21 22 23 21 O 0.000000 22 H 2.069856 0.000000 23 H 4.920788 5.934769 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 1.593727 0.887266 -0.953544 2 6 0 0.869737 1.334090 0.227833 3 6 0 1.124143 -1.312522 -0.177542 4 6 0 1.729418 -0.413991 -1.145420 5 1 0 1.888773 1.562007 -1.751143 6 6 0 -0.595499 0.886386 -0.588799 7 1 0 -0.335741 1.789910 -1.129591 8 6 0 -0.457561 -0.592779 -0.825913 9 1 0 -0.105591 -1.197692 -1.646683 10 1 0 1.082836 -2.381519 -0.381434 11 1 0 0.607058 2.389874 0.333671 12 6 0 1.234231 -0.951840 1.356787 13 1 0 0.536500 -1.511833 1.951406 14 1 0 2.230580 -1.287476 1.718562 15 6 0 1.055063 0.563218 1.587385 16 1 0 0.248694 0.739310 2.253515 17 1 0 1.931799 0.993382 2.108838 18 6 0 -2.525581 -0.196028 0.305418 19 1 0 -2.626474 -0.382923 1.381312 20 8 0 -1.669042 -1.191451 -0.255666 21 8 0 -1.867402 1.068555 0.103126 22 1 0 -3.472291 -0.191422 -0.244860 23 1 0 2.139337 -0.761248 -2.090507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8513885 1.0784451 1.0268508 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.3291270383 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= 225 RedAO= T EigKep= 9.08D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997878 0.026226 -0.059599 -0.000457 Ang= 7.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991704 -0.105407 0.072804 -0.010625 Ang= -14.77 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.463032501 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.049344576 0.021097272 0.002546251 2 6 -0.056291411 -0.007517947 0.016954700 3 6 -0.042515495 0.047090411 0.018898183 4 6 0.044520844 -0.024682522 0.007682344 5 1 0.001516562 0.005151378 0.002260139 6 6 0.005874711 0.019182171 0.049426801 7 1 -0.037001058 -0.015832900 -0.038215117 8 6 -0.027077582 -0.050777878 0.037512792 9 1 -0.034543045 0.017782948 -0.034982973 10 1 0.001655428 0.000962698 -0.002020359 11 1 0.018769983 0.000034462 0.008456385 12 6 0.029494441 -0.010836899 -0.019558820 13 1 -0.014503972 -0.006296472 0.000238536 14 1 -0.004738061 0.004088830 -0.004895594 15 6 0.034027209 0.000738430 -0.023354297 16 1 -0.022221141 0.012070725 0.003653364 17 1 -0.002437015 -0.004671729 -0.004169817 18 6 0.038909246 -0.002336698 -0.010273931 19 1 -0.005782572 0.001510611 -0.001269535 20 8 0.014093569 0.004659592 -0.009965028 21 8 0.014228346 -0.008361364 -0.004993064 22 1 -0.004992567 0.001206919 0.004194507 23 1 -0.000330996 -0.004262039 0.001874534 ------------------------------------------------------------------- Cartesian Forces: Max 0.056291411 RMS 0.022101487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039388291 RMS 0.011760358 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01127 0.01576 0.02094 0.02107 Eigenvalues --- 0.02380 0.02703 0.03035 0.03474 0.03621 Eigenvalues --- 0.03977 0.04106 0.04277 0.04944 0.05038 Eigenvalues --- 0.05279 0.06374 0.06595 0.07191 0.07284 Eigenvalues --- 0.07495 0.07909 0.08262 0.08325 0.08457 Eigenvalues --- 0.09131 0.09954 0.10066 0.11397 0.11539 Eigenvalues --- 0.11759 0.13018 0.13381 0.15510 0.15781 Eigenvalues --- 0.17306 0.19632 0.19954 0.23157 0.26440 Eigenvalues --- 0.28988 0.29668 0.31685 0.32476 0.32494 Eigenvalues --- 0.32705 0.32784 0.33887 0.33994 0.34617 Eigenvalues --- 0.34673 0.34796 0.35296 0.35378 0.36569 Eigenvalues --- 0.36696 0.36990 0.37412 0.41372 0.43160 Eigenvalues --- 0.44960 0.45410 0.53862 RFO step: Lambda=-9.55931420D-02 EMin= 6.00470756D-03 Quartic linear search produced a step of -0.01403. Iteration 1 RMS(Cart)= 0.13870997 RMS(Int)= 0.00738297 Iteration 2 RMS(Cart)= 0.00940471 RMS(Int)= 0.00246169 Iteration 3 RMS(Cart)= 0.00004807 RMS(Int)= 0.00246120 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00246120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75114 0.01858 -0.00071 0.01818 0.01726 2.76839 R2 2.49880 0.02161 0.00090 0.06640 0.07012 2.56892 R3 2.05146 0.00103 0.00000 0.00236 0.00236 2.05382 R4 3.28086 0.01895 -0.00256 -0.00822 -0.01146 3.26940 R5 2.06567 -0.00252 -0.00002 -0.00609 -0.00611 2.05956 R6 2.97413 -0.02942 -0.00050 -0.07470 -0.07468 2.89944 R7 2.74531 0.01713 -0.00066 0.01808 0.02013 2.76544 R8 3.50502 0.00674 -0.00228 -0.03287 -0.03588 3.46914 R9 2.05801 -0.00122 0.00002 -0.00245 -0.00243 2.05557 R10 2.98575 -0.02723 -0.00056 -0.07558 -0.07712 2.90864 R11 2.05434 0.00073 -0.00001 0.00138 0.00136 2.05571 R12 2.04953 -0.00287 -0.00011 -0.00819 -0.00831 2.04123 R13 2.84288 0.00516 -0.00106 -0.01632 -0.01922 2.82366 R14 2.75776 -0.03089 -0.00038 -0.06353 -0.06411 2.69365 R15 2.03834 -0.00221 -0.00005 -0.00565 -0.00570 2.03263 R16 2.77170 -0.03190 -0.00038 -0.06581 -0.06581 2.70590 R17 2.03002 0.01326 0.00026 0.03592 0.03618 2.06620 R18 2.10112 -0.00760 -0.00001 -0.01820 -0.01820 2.08292 R19 2.91574 -0.00532 0.00002 -0.00629 -0.00694 2.90881 R20 2.00433 0.02377 0.00037 0.06285 0.06322 2.06755 R21 2.09207 -0.00563 0.00003 -0.01288 -0.01285 2.07922 R22 2.07238 0.00000 0.00000 0.00009 0.00009 2.07248 R23 2.69863 -0.00669 0.00018 -0.01549 -0.01538 2.68325 R24 2.72100 -0.00844 0.00009 -0.02123 -0.02158 2.69942 R25 2.06930 0.00156 0.00002 0.00403 0.00405 2.07335 A1 2.06101 -0.00658 0.00007 -0.02528 -0.02968 2.03133 A2 2.14195 -0.00134 -0.00006 -0.00863 -0.00684 2.13511 A3 2.06820 0.00696 -0.00002 0.02843 0.03046 2.09867 A4 1.52965 0.03307 0.00037 0.16334 0.16229 1.69194 A5 2.08807 -0.00182 0.00015 -0.01128 -0.01904 2.06903 A6 2.08530 -0.00769 0.00018 -0.03829 -0.03723 2.04807 A7 1.66273 0.00995 0.00022 0.05502 0.05462 1.71735 A8 1.95994 -0.02577 -0.00138 -0.09922 -0.09788 1.86206 A9 2.00175 0.00097 0.00004 -0.00892 -0.00999 1.99176 A10 1.45292 0.03939 0.00010 0.18301 0.18302 1.63594 A11 2.09230 -0.00284 0.00014 -0.00568 -0.00770 2.08460 A12 2.06776 -0.01115 0.00022 -0.04552 -0.04517 2.02259 A13 1.85783 -0.00723 0.00066 -0.02474 -0.02618 1.83165 A14 1.88630 -0.01715 -0.00152 -0.06402 -0.06403 1.82227 A15 1.99164 0.00557 0.00005 0.00134 -0.00143 1.99021 A16 2.05921 -0.00625 0.00007 -0.02250 -0.02400 2.03521 A17 2.07053 0.00679 -0.00002 0.02523 0.02582 2.09634 A18 2.13973 -0.00147 -0.00005 -0.00782 -0.00730 2.13242 A19 1.38735 0.01687 -0.00011 0.12226 0.13093 1.51829 A20 1.82379 0.00800 0.00018 0.03892 0.03877 1.86256 A21 2.07185 -0.01192 -0.00119 -0.07052 -0.07166 2.00018 A22 2.37252 -0.01167 0.00001 -0.07408 -0.08450 2.28802 A23 1.91895 0.00026 0.00015 -0.00609 -0.00755 1.91140 A24 1.85186 0.00049 0.00030 0.00652 0.00809 1.85995 A25 1.98738 -0.00960 0.00090 -0.03894 -0.04083 1.94655 A26 1.33883 0.03029 -0.00055 0.16800 0.17218 1.51101 A27 1.99333 -0.00792 -0.00149 -0.04081 -0.03975 1.95358 A28 2.34796 -0.01765 0.00003 -0.09181 -0.09510 2.25286 A29 1.83829 0.00902 0.00026 0.02865 0.02803 1.86632 A30 1.91395 -0.00256 0.00022 -0.00744 -0.00858 1.90538 A31 1.95333 -0.00953 -0.00013 -0.03797 -0.03748 1.91585 A32 1.88546 0.00048 -0.00005 0.00779 0.00895 1.89442 A33 1.94035 0.00782 0.00017 0.00810 0.00541 1.94576 A34 1.81787 0.00341 0.00010 0.01648 0.01616 1.83403 A35 1.93234 0.00044 0.00001 0.00787 0.00857 1.94092 A36 1.93033 -0.00306 -0.00011 -0.00185 -0.00118 1.92915 A37 1.94499 0.00408 0.00018 0.00197 0.00096 1.94595 A38 1.95162 -0.00637 -0.00014 -0.03472 -0.03407 1.91755 A39 1.88580 -0.00073 -0.00005 0.00556 0.00556 1.89136 A40 1.92321 0.00124 0.00002 0.01351 0.01317 1.93639 A41 1.93903 -0.00160 -0.00014 -0.00431 -0.00359 1.93545 A42 1.81497 0.00315 0.00012 0.01854 0.01847 1.83343 A43 1.89848 0.00095 0.00000 0.01326 0.01350 1.91198 A44 1.90663 -0.00113 -0.00005 0.00232 0.00201 1.90864 A45 1.99785 -0.00593 0.00010 -0.03357 -0.03362 1.96422 A46 1.85752 0.01581 -0.00001 0.04427 0.04341 1.90093 A47 1.90080 -0.00336 -0.00003 -0.00732 -0.00788 1.89292 A48 1.89747 -0.00465 -0.00002 -0.01311 -0.01342 1.88405 A49 1.94299 -0.01550 -0.00027 -0.04736 -0.04702 1.89596 A50 1.93411 -0.00981 -0.00028 -0.03198 -0.03300 1.90111 D1 -1.32318 0.02421 0.00061 0.11774 0.11572 -1.20746 D2 -2.97635 -0.00599 0.00014 -0.03819 -0.03778 -3.01413 D3 0.67327 0.01239 -0.00074 0.09211 0.08922 0.76249 D4 1.64976 0.01816 0.00057 0.08228 0.08142 1.73118 D5 -0.00341 -0.01204 0.00010 -0.07365 -0.07208 -0.07549 D6 -2.63698 0.00635 -0.00078 0.05665 0.05492 -2.58206 D7 0.02049 0.00068 -0.00004 -0.00391 -0.00413 0.01636 D8 2.98953 -0.00526 -0.00007 -0.03647 -0.03634 2.95319 D9 -2.95972 0.00721 0.00000 0.03341 0.03294 -2.92678 D10 0.00932 0.00128 -0.00003 0.00085 0.00072 0.01004 D11 -1.28650 0.00604 -0.00021 0.03749 0.02546 -1.26104 D12 1.06938 -0.00300 -0.00022 -0.01716 -0.02344 1.04594 D13 3.12748 -0.00326 -0.00038 -0.02045 -0.02714 3.10033 D14 0.80010 0.00700 -0.00002 0.03994 0.03856 0.83867 D15 -3.12721 -0.00204 -0.00003 -0.01471 -0.01034 -3.13754 D16 -1.06911 -0.00230 -0.00019 -0.01801 -0.01404 -1.08314 D17 2.88438 0.00461 -0.00030 0.02515 0.02059 2.90497 D18 -1.04293 -0.00443 -0.00031 -0.02950 -0.02831 -1.07123 D19 1.01517 -0.00470 -0.00047 -0.03279 -0.03200 0.98316 D20 -0.61834 -0.01425 0.00067 -0.08962 -0.08929 -0.70763 D21 -2.77950 -0.01419 0.00061 -0.08302 -0.08230 -2.86180 D22 1.51662 -0.01415 0.00057 -0.09002 -0.08942 1.42720 D23 1.13418 0.00670 0.00033 0.03195 0.03061 1.16478 D24 -1.02699 0.00676 0.00027 0.03855 0.03760 -0.98939 D25 -3.01405 0.00680 0.00023 0.03155 0.03048 -2.98357 D26 3.00730 0.00389 -0.00020 0.03464 0.03429 3.04159 D27 0.84613 0.00395 -0.00026 0.04124 0.04129 0.88742 D28 -1.14093 0.00399 -0.00030 0.03424 0.03416 -1.10676 D29 1.14343 -0.01139 -0.00089 -0.06252 -0.06340 1.08003 D30 -1.81831 -0.00604 -0.00086 -0.03197 -0.03390 -1.85221 D31 2.97803 0.00235 -0.00006 0.01180 0.01290 2.99094 D32 0.01629 0.00770 -0.00003 0.04236 0.04240 0.05869 D33 -0.72288 -0.01231 0.00079 -0.08493 -0.08184 -0.80472 D34 2.59856 -0.00697 0.00082 -0.05437 -0.05234 2.54622 D35 -1.09330 0.00938 0.00022 0.05658 0.05923 -1.03408 D36 1.22994 0.00080 0.00010 0.01698 0.02134 1.25127 D37 3.07709 0.01104 0.00039 0.08085 0.08184 -3.12426 D38 3.10917 0.00185 0.00001 0.01345 0.01385 3.12302 D39 -0.85078 -0.00673 -0.00010 -0.02614 -0.02404 -0.87482 D40 0.99637 0.00351 0.00018 0.03772 0.03646 1.03284 D41 0.96267 0.00907 0.00045 0.06232 0.06162 1.02429 D42 -2.99728 0.00049 0.00033 0.02272 0.02373 -2.97355 D43 -1.15013 0.01072 0.00062 0.08659 0.08423 -1.06590 D44 2.86207 0.01662 -0.00065 0.08324 0.08162 2.94369 D45 -1.42985 0.01589 -0.00063 0.08728 0.08602 -1.34383 D46 0.69116 0.01725 -0.00069 0.09510 0.09390 0.78506 D47 1.25497 -0.01685 0.00002 -0.08312 -0.08280 1.17217 D48 -3.03695 -0.01757 0.00004 -0.07908 -0.07840 -3.11535 D49 -0.91594 -0.01621 -0.00002 -0.07126 -0.07052 -0.98645 D50 -0.80781 0.00054 0.00017 -0.00920 -0.00900 -0.81681 D51 1.18345 -0.00019 0.00019 -0.00516 -0.00460 1.17886 D52 -2.97872 0.00117 0.00013 0.00267 0.00329 -2.97543 D53 0.00786 0.00013 0.00003 -0.00482 -0.00660 0.00126 D54 -1.64565 -0.02613 -0.00008 -0.16835 -0.16380 -1.80945 D55 2.20505 -0.00958 -0.00110 -0.06123 -0.06278 2.14226 D56 1.57485 0.03006 0.00006 0.19503 0.18758 1.76243 D57 -0.07866 0.00379 -0.00005 0.03150 0.03038 -0.04828 D58 -2.51114 0.02034 -0.00108 0.13862 0.13139 -2.37975 D59 -2.19529 0.00942 0.00116 0.05284 0.05191 -2.14338 D60 2.43439 -0.01684 0.00105 -0.11070 -0.10528 2.32910 D61 0.00190 -0.00029 0.00003 -0.00357 -0.00427 -0.00237 D62 -2.04652 -0.00027 0.00025 0.00943 0.01037 -2.03615 D63 2.68836 -0.01636 0.00071 -0.10839 -0.11333 2.57503 D64 -0.00318 0.00322 -0.00001 0.02202 0.02290 0.01973 D65 2.19348 -0.01347 0.00031 -0.07138 -0.07281 2.12067 D66 -0.00003 -0.00272 -0.00004 -0.01609 -0.01592 -0.01595 D67 -2.62614 0.01753 -0.00070 0.10431 0.10626 -2.51987 D68 -0.03926 -0.00264 0.00000 -0.00710 -0.00771 -0.04697 D69 2.13791 -0.00703 -0.00003 -0.04068 -0.04145 2.09646 D70 -2.14325 -0.00339 0.00004 -0.01256 -0.01297 -2.15622 D71 -2.22198 0.00367 0.00004 0.03048 0.03067 -2.19132 D72 -0.04482 -0.00071 0.00001 -0.00311 -0.00307 -0.04789 D73 1.95721 0.00293 0.00008 0.02502 0.02541 1.98262 D74 2.05533 0.00107 -0.00002 0.00680 0.00640 2.06173 D75 -2.05068 -0.00332 -0.00006 -0.02678 -0.02734 -2.07802 D76 -0.04866 0.00032 0.00002 0.00134 0.00114 -0.04752 D77 -2.05420 -0.00301 0.00009 -0.00389 -0.00413 -2.05833 D78 -0.00189 0.00466 0.00003 0.02940 0.03044 0.02855 D79 2.04086 0.00597 -0.00002 0.03402 0.03398 2.07484 D80 2.05007 0.00432 -0.00004 0.00920 0.00866 2.05873 D81 0.00316 -0.00484 -0.00001 -0.03170 -0.03339 -0.03023 D82 -2.04180 -0.00697 0.00004 -0.04006 -0.04034 -2.08215 Item Value Threshold Converged? Maximum Force 0.039388 0.000450 NO RMS Force 0.011760 0.000300 NO Maximum Displacement 0.546427 0.001800 NO RMS Displacement 0.136874 0.001200 NO Predicted change in Energy=-7.092233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848995 0.464571 -0.894671 2 6 0 0.932798 1.204570 -0.023394 3 6 0 0.778510 -1.455173 0.075017 4 6 0 1.776303 -0.891590 -0.835121 5 1 0 2.418132 0.948137 -1.684261 6 6 0 -0.526638 0.791314 -0.855548 7 1 0 -0.200998 1.458521 -1.640128 8 6 0 -0.636936 -0.698301 -0.815928 9 1 0 -0.444904 -1.413438 -1.596101 10 1 0 0.581897 -2.524862 0.056710 11 1 0 0.874780 2.287792 -0.128691 12 6 0 0.723489 -0.831743 1.481217 13 1 0 -0.172573 -1.177024 2.004045 14 1 0 1.568399 -1.222732 2.071276 15 6 0 0.774144 0.705429 1.418764 16 1 0 -0.121518 1.144869 1.867916 17 1 0 1.613045 1.094918 2.014711 18 6 0 -2.529297 0.208079 0.165403 19 1 0 -2.656187 0.249424 1.253961 20 8 0 -1.888335 -1.007371 -0.192381 21 8 0 -1.715501 1.302934 -0.258337 22 1 0 -3.483966 0.268587 -0.371934 23 1 0 2.295897 -1.498906 -1.573071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464971 0.000000 3 C 2.402426 2.666031 0.000000 4 C 1.359413 2.400894 1.463410 0.000000 5 H 1.086832 2.242867 3.399900 2.125460 0.000000 6 C 2.398317 1.730091 2.759722 2.852388 3.063172 7 H 2.397105 1.990933 3.520053 3.175024 2.668760 8 C 2.745601 2.590964 1.835791 2.421043 3.577457 9 H 3.046456 3.350439 2.071502 2.405239 3.712382 10 H 3.383397 3.746760 1.087762 2.211231 4.297029 11 H 2.204531 1.089872 3.749740 3.379387 2.568347 12 C 2.931218 2.540519 1.539184 2.545078 4.007498 13 H 3.896681 3.317280 2.168657 3.455496 4.983137 14 H 3.423824 3.268551 2.159398 2.932579 4.420269 15 C 2.562284 1.534318 2.544380 2.938501 3.519995 16 H 3.460869 2.166149 3.284015 3.880116 4.371097 17 H 2.986221 2.151425 3.310864 3.477702 3.788417 18 C 4.512094 3.607596 3.703534 4.555053 5.333479 19 H 4.995956 3.927437 4.011571 5.031217 5.905088 20 O 4.077679 3.588877 2.717368 3.722377 4.959373 21 O 3.716639 2.660519 3.733413 4.164290 4.387033 22 H 5.362102 4.528283 4.619503 5.406568 6.084303 23 H 2.124898 3.401224 2.240663 1.087833 2.452616 6 7 8 9 10 6 C 0.000000 7 H 1.080172 0.000000 8 C 1.494218 2.349729 0.000000 9 H 2.327236 2.882633 1.075624 0.000000 10 H 3.613597 4.399946 2.362917 2.240841 0.000000 11 H 2.175256 2.032100 3.416772 4.194515 4.825121 12 C 3.107669 3.980299 2.673096 3.342663 2.217187 13 H 3.489554 4.497432 2.897767 3.618163 2.485559 14 H 4.124543 4.908605 3.670760 4.188008 2.593685 15 C 2.621431 3.297707 2.992566 3.881376 3.510972 16 H 2.776037 3.522935 3.296354 4.318440 4.152371 17 H 3.592883 4.096439 4.036157 4.854376 4.242621 18 C 2.322316 3.200707 2.316369 3.174414 4.142500 19 H 3.046088 3.983167 3.043025 3.972119 4.428912 20 O 2.351442 3.320196 1.431899 2.053975 2.909789 21 O 1.425417 2.056033 2.340759 3.283703 4.475412 22 H 3.041860 3.715122 3.039339 3.682891 4.951599 23 H 3.704949 3.871092 3.133008 2.742230 2.578094 11 12 13 14 15 11 H 0.000000 12 C 3.513715 0.000000 13 H 4.201245 1.093387 0.000000 14 H 4.200564 1.102231 1.742869 0.000000 15 C 2.215540 1.539274 2.186882 2.185044 0.000000 16 H 2.507054 2.184164 2.326441 2.915941 1.094100 17 H 2.561671 2.188138 2.889682 2.318769 1.100277 18 C 3.999930 3.659674 3.294428 4.740325 3.568051 19 H 4.305160 3.555669 2.960695 4.547788 3.464430 20 O 4.300809 3.106992 2.792294 4.137576 3.552220 21 O 2.774222 3.678528 3.694480 4.752902 3.060720 22 H 4.809888 4.727322 4.324394 5.806866 4.639927 23 H 4.294751 3.499464 4.358063 3.726499 4.015707 16 17 18 19 20 16 H 0.000000 17 H 1.741480 0.000000 18 C 3.094112 4.622275 0.000000 19 H 2.757411 4.418139 1.096708 0.000000 20 O 3.463901 4.642256 1.419916 2.064227 0.000000 21 O 2.662089 4.035992 1.428471 2.069256 2.317700 22 H 4.134109 5.688446 1.097171 1.824587 2.050938 23 H 4.967277 4.479552 5.405422 5.964218 4.433476 21 22 23 21 O 0.000000 22 H 2.051889 0.000000 23 H 5.066571 6.162270 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 1.858839 0.819737 -0.781905 2 6 0 0.867577 1.324430 0.171418 3 6 0 1.046357 -1.324943 -0.066455 4 6 0 1.956031 -0.531567 -0.893869 5 1 0 2.354516 1.465749 -1.501751 6 6 0 -0.538395 0.839985 -0.712760 7 1 0 -0.307090 1.635728 -1.405626 8 6 0 -0.462143 -0.644858 -0.861464 9 1 0 -0.191447 -1.226872 -1.724569 10 1 0 0.984100 -2.399990 -0.220159 11 1 0 0.674124 2.396529 0.203048 12 6 0 0.930038 -0.894634 1.406770 13 1 0 0.089799 -1.411868 1.877899 14 1 0 1.823586 -1.248052 1.946753 15 6 0 0.788437 0.632439 1.538538 16 1 0 -0.149816 0.896836 2.035359 17 1 0 1.579033 1.045695 2.182579 18 6 0 -2.441383 -0.112024 0.217545 19 1 0 -2.560193 -0.223731 1.302060 20 8 0 -1.658308 -1.183430 -0.287474 21 8 0 -1.774868 1.120262 -0.061306 22 1 0 -3.402142 -0.104181 -0.312235 23 1 0 2.538792 -0.971884 -1.700027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9193026 1.1184744 1.0406235 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.9143150945 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= 225 RedAO= T EigKep= 8.69D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998381 0.027877 0.046985 0.015820 Ang= 6.52 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=329173426. 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) = -500.532340768 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.018198997 -0.013789980 0.002277598 2 6 -0.049750224 -0.009037501 -0.003853626 3 6 -0.042668224 0.039559349 -0.005646999 4 6 0.016769896 0.009749794 -0.001120010 5 1 0.002096700 0.002273858 0.003211561 6 6 0.031698054 0.023898700 0.031734220 7 1 -0.024067846 -0.014576708 -0.027611723 8 6 0.013239997 -0.049688998 0.028704146 9 1 -0.017179240 0.012932937 -0.024313681 10 1 0.003677042 -0.001062892 -0.001260811 11 1 0.012954462 0.001761361 0.005522206 12 6 0.011521553 -0.011748321 0.002558280 13 1 -0.002529026 -0.000544740 -0.002811660 14 1 -0.001432076 0.002091526 -0.001277529 15 6 0.013496720 0.008502973 0.003439831 16 1 -0.001793125 0.001376753 -0.003803256 17 1 -0.000954204 -0.002956734 -0.000213675 18 6 0.007431586 0.001532381 -0.005605828 19 1 -0.003253859 0.000399187 0.000211667 20 8 0.009816651 0.011356143 -0.006188040 21 8 0.005404593 -0.010640030 -0.001129187 22 1 -0.003720893 0.000370925 0.004519934 23 1 0.001042465 -0.001759984 0.002656582 ------------------------------------------------------------------- Cartesian Forces: Max 0.049750224 RMS 0.015667673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019606945 RMS 0.005855961 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.93D-02 DEPred=-7.09D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 8.4853D-01 2.1169D+00 Trust test= 9.77D-01 RLast= 7.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.01123 0.01644 0.02109 0.02151 Eigenvalues --- 0.02383 0.02759 0.03295 0.03847 0.03966 Eigenvalues --- 0.04131 0.04357 0.04576 0.04984 0.05088 Eigenvalues --- 0.05272 0.06071 0.06734 0.06903 0.07138 Eigenvalues --- 0.07313 0.07947 0.08016 0.08295 0.08327 Eigenvalues --- 0.09434 0.09843 0.10437 0.11687 0.11745 Eigenvalues --- 0.11982 0.12140 0.12509 0.15221 0.15691 Eigenvalues --- 0.16958 0.19645 0.19849 0.24787 0.27319 Eigenvalues --- 0.28906 0.29306 0.31598 0.32449 0.32491 Eigenvalues --- 0.32730 0.32922 0.33886 0.33994 0.34522 Eigenvalues --- 0.34679 0.34801 0.35297 0.35378 0.36643 Eigenvalues --- 0.36934 0.37211 0.40747 0.41263 0.42548 Eigenvalues --- 0.44832 0.45300 0.54544 RFO step: Lambda=-3.99930922D-02 EMin= 6.10975620D-03 Quartic linear search produced a step of 0.97957. Iteration 1 RMS(Cart)= 0.15851792 RMS(Int)= 0.02113316 Iteration 2 RMS(Cart)= 0.02130067 RMS(Int)= 0.00802753 Iteration 3 RMS(Cart)= 0.00081766 RMS(Int)= 0.00799013 Iteration 4 RMS(Cart)= 0.00001543 RMS(Int)= 0.00799012 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00799012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76839 0.01011 0.01690 -0.00742 0.00732 2.77571 R2 2.56892 -0.01214 0.06869 -0.07151 0.00343 2.57235 R3 2.05382 -0.00022 0.00231 -0.00286 -0.00055 2.05327 R4 3.26940 -0.00535 -0.01123 -0.09709 -0.11011 3.15928 R5 2.05956 0.00053 -0.00599 0.00666 0.00067 2.06023 R6 2.89944 -0.00545 -0.07316 0.02470 -0.04707 2.85237 R7 2.76544 0.00862 0.01972 -0.01163 0.01547 2.78092 R8 3.46914 -0.01961 -0.03515 -0.17971 -0.21437 3.25477 R9 2.05557 0.00040 -0.00238 0.00454 0.00216 2.05773 R10 2.90864 -0.00495 -0.07554 0.02044 -0.05936 2.84928 R11 2.05571 -0.00032 0.00134 -0.00313 -0.00179 2.05391 R12 2.04123 0.00380 -0.00814 0.01925 0.01111 2.05234 R13 2.82366 0.00211 -0.01882 -0.01693 -0.03566 2.78800 R14 2.69365 -0.00945 -0.06280 0.00436 -0.05855 2.63510 R15 2.03263 0.00597 -0.00558 0.02937 0.02378 2.05642 R16 2.70590 -0.01321 -0.06446 -0.00873 -0.07176 2.63413 R17 2.06620 0.00090 0.03544 -0.01599 0.01946 2.08566 R18 2.08292 -0.00252 -0.01783 0.00230 -0.01553 2.06738 R19 2.90881 -0.00098 -0.00679 0.01633 0.00527 2.91407 R20 2.06755 0.00046 0.06193 -0.03654 0.02539 2.09294 R21 2.07922 -0.00189 -0.01259 0.00233 -0.01026 2.06896 R22 2.07248 0.00060 0.00009 0.00302 0.00311 2.07559 R23 2.68325 0.00070 -0.01507 0.01211 -0.00416 2.67909 R24 2.69942 -0.00239 -0.02114 -0.00009 -0.02363 2.67579 R25 2.07335 0.00104 0.00397 0.00256 0.00653 2.07988 A1 2.03133 -0.00115 -0.02908 0.00738 -0.03255 1.99878 A2 2.13511 -0.00126 -0.00670 -0.00344 -0.00516 2.12995 A3 2.09867 0.00207 0.02984 -0.00037 0.03476 2.13343 A4 1.69194 0.00932 0.15897 -0.00736 0.14582 1.83776 A5 2.06903 -0.00238 -0.01865 -0.02537 -0.06363 2.00541 A6 2.04807 -0.00258 -0.03647 -0.00741 -0.04501 2.00306 A7 1.71735 0.00651 0.05351 0.05823 0.11177 1.82912 A8 1.86206 -0.00541 -0.09588 0.01793 -0.06857 1.79349 A9 1.99176 -0.00147 -0.00979 -0.00928 -0.02541 1.96635 A10 1.63594 0.01393 0.17928 0.00272 0.17901 1.81495 A11 2.08460 -0.00212 -0.00754 -0.02735 -0.04123 2.04337 A12 2.02259 -0.00357 -0.04424 0.00542 -0.04075 1.98185 A13 1.83165 -0.00391 -0.02565 0.01485 -0.01305 1.81860 A14 1.82227 -0.00119 -0.06272 0.02677 -0.03014 1.79213 A15 1.99021 0.00005 -0.00140 -0.00594 -0.01413 1.97608 A16 2.03521 -0.00183 -0.02351 -0.00329 -0.02858 2.00663 A17 2.09634 0.00255 0.02529 0.00633 0.03241 2.12876 A18 2.13242 -0.00092 -0.00715 0.00379 -0.00273 2.12969 A19 1.51829 0.01584 0.12826 0.13667 0.29794 1.81623 A20 1.86256 0.00268 0.03798 0.00499 0.03961 1.90217 A21 2.00018 -0.00577 -0.07020 -0.03540 -0.10318 1.89700 A22 2.28802 -0.01377 -0.08277 -0.12303 -0.23668 2.05134 A23 1.91140 0.00283 -0.00740 0.03398 0.01127 1.92267 A24 1.85995 0.00005 0.00793 0.00038 0.01011 1.87007 A25 1.94655 -0.00397 -0.04000 0.00822 -0.03694 1.90961 A26 1.51101 0.01854 0.16866 0.09992 0.27888 1.78989 A27 1.95358 -0.00247 -0.03894 -0.02879 -0.06239 1.89119 A28 2.25286 -0.01294 -0.09315 -0.08950 -0.19076 2.06210 A29 1.86632 0.00071 0.02746 -0.02079 0.00266 1.86897 A30 1.90538 0.00263 -0.00840 0.04829 0.03059 1.93597 A31 1.91585 -0.00300 -0.03671 0.00296 -0.03228 1.88357 A32 1.89442 0.00198 0.00877 0.01253 0.02439 1.91881 A33 1.94576 0.00003 0.00530 -0.01669 -0.01850 1.92727 A34 1.83403 0.00103 0.01583 0.00559 0.02055 1.85459 A35 1.94092 0.00111 0.00840 0.00342 0.01345 1.95437 A36 1.92915 -0.00108 -0.00116 -0.00614 -0.00564 1.92351 A37 1.94595 -0.00241 0.00094 -0.02115 -0.02120 1.92474 A38 1.91755 -0.00197 -0.03337 -0.00894 -0.04109 1.87646 A39 1.89136 0.00242 0.00544 0.02851 0.03358 1.92494 A40 1.93639 0.00184 0.01290 0.00543 0.01623 1.95262 A41 1.93545 -0.00035 -0.00351 -0.00585 -0.00784 1.92761 A42 1.83343 0.00066 0.01809 0.00408 0.02236 1.85580 A43 1.91198 0.00217 0.01322 0.00749 0.02223 1.93421 A44 1.90864 0.00186 0.00197 0.01281 0.01609 1.92474 A45 1.96422 -0.00449 -0.03294 -0.01809 -0.05115 1.91308 A46 1.90093 -0.00070 0.04252 -0.05167 -0.01174 1.88919 A47 1.89292 0.00053 -0.00772 0.02009 0.01144 1.90436 A48 1.88405 0.00066 -0.01315 0.02777 0.01361 1.89766 A49 1.89596 0.00012 -0.04606 0.04382 0.00047 1.89644 A50 1.90111 -0.00029 -0.03233 0.02753 -0.00529 1.89582 D1 -1.20746 0.00941 0.11336 0.02972 0.13628 -1.07118 D2 -3.01413 -0.00307 -0.03700 -0.02740 -0.06013 -3.07425 D3 0.76249 0.00783 0.08740 0.04375 0.12513 0.88762 D4 1.73118 0.00776 0.07976 0.04953 0.12478 1.85596 D5 -0.07549 -0.00471 -0.07060 -0.00759 -0.07162 -0.14711 D6 -2.58206 0.00618 0.05380 0.06356 0.11364 -2.46842 D7 0.01636 -0.00005 -0.00404 -0.01531 -0.01898 -0.00261 D8 2.95319 -0.00123 -0.03560 0.02110 -0.01378 2.93941 D9 -2.92678 0.00196 0.03226 -0.03428 -0.00250 -2.92928 D10 0.01004 0.00078 0.00071 0.00214 0.00270 0.01274 D11 -1.26104 0.00511 0.02494 0.07149 0.06214 -1.19890 D12 1.04594 -0.00333 -0.02296 -0.00944 -0.04280 1.00313 D13 3.10033 -0.00480 -0.02659 -0.02613 -0.06464 3.03570 D14 0.83867 0.00638 0.03777 0.05666 0.08449 0.92316 D15 -3.13754 -0.00206 -0.01013 -0.02428 -0.02045 3.12519 D16 -1.08314 -0.00353 -0.01375 -0.04096 -0.04229 -1.12543 D17 2.90497 0.00573 0.02017 0.07690 0.07654 2.98151 D18 -1.07123 -0.00271 -0.02773 -0.00404 -0.02841 -1.09964 D19 0.98316 -0.00418 -0.03135 -0.02072 -0.05024 0.93292 D20 -0.70763 -0.00664 -0.08747 -0.03028 -0.11753 -0.82516 D21 -2.86180 -0.00593 -0.08062 -0.01621 -0.09647 -2.95827 D22 1.42720 -0.00700 -0.08759 -0.03190 -0.11868 1.30852 D23 1.16478 0.00008 0.02998 -0.03140 -0.00506 1.15973 D24 -0.98939 0.00080 0.03683 -0.01734 0.01601 -0.97338 D25 -2.98357 -0.00027 0.02985 -0.03303 -0.00621 -2.98978 D26 3.04159 0.00408 0.03359 0.04358 0.07700 3.11859 D27 0.88742 0.00480 0.04044 0.05765 0.09806 0.98548 D28 -1.10676 0.00373 0.03347 0.04195 0.07585 -1.03091 D29 1.08003 -0.00183 -0.06210 0.01587 -0.04458 1.03546 D30 -1.85221 -0.00106 -0.03321 -0.02165 -0.05424 -1.90645 D31 2.99094 0.00165 0.01264 0.02771 0.03912 3.03006 D32 0.05869 0.00242 0.04154 -0.00981 0.02946 0.08815 D33 -0.80472 -0.00708 -0.08017 -0.01717 -0.09395 -0.89867 D34 2.54622 -0.00631 -0.05127 -0.05469 -0.10361 2.44261 D35 -1.03408 0.00382 0.05802 -0.00295 0.05806 -0.97602 D36 1.25127 -0.00282 0.02090 -0.05284 -0.02428 1.22699 D37 -3.12426 0.00735 0.08017 0.03765 0.11613 -3.00813 D38 3.12302 0.00208 0.01357 0.02156 0.03470 -3.12547 D39 -0.87482 -0.00456 -0.02355 -0.02832 -0.04764 -0.92246 D40 1.03284 0.00561 0.03572 0.06217 0.09277 1.12561 D41 1.02429 0.00434 0.06036 0.00927 0.06903 1.09331 D42 -2.97355 -0.00230 0.02324 -0.04062 -0.01331 -2.98686 D43 -1.06590 0.00787 0.08251 0.04987 0.12710 -0.93880 D44 2.94369 0.00708 0.07995 0.00569 0.08302 3.02671 D45 -1.34383 0.00779 0.08426 0.02074 0.10304 -1.24079 D46 0.78506 0.00778 0.09198 0.01079 0.10026 0.88532 D47 1.17217 -0.00727 -0.08111 -0.01411 -0.09352 1.07865 D48 -3.11535 -0.00656 -0.07680 0.00094 -0.07350 3.09433 D49 -0.98645 -0.00656 -0.06907 -0.00900 -0.07628 -1.06274 D50 -0.81681 -0.00191 -0.00881 -0.04512 -0.05446 -0.87127 D51 1.17886 -0.00120 -0.00450 -0.03007 -0.03445 1.14441 D52 -2.97543 -0.00120 0.00322 -0.04002 -0.03722 -3.01266 D53 0.00126 -0.00050 -0.00647 0.00039 -0.00974 -0.00848 D54 -1.80945 -0.01535 -0.16045 -0.09535 -0.23649 -2.04594 D55 2.14226 -0.00553 -0.06150 -0.04402 -0.10460 2.03766 D56 1.76243 0.01782 0.18374 0.13936 0.28820 2.05063 D57 -0.04828 0.00297 0.02976 0.04362 0.06144 0.01316 D58 -2.37975 0.01279 0.12871 0.09495 0.19333 -2.18642 D59 -2.14338 0.00481 0.05085 0.03919 0.08520 -2.05817 D60 2.32910 -0.01004 -0.10313 -0.05654 -0.14155 2.18755 D61 -0.00237 -0.00022 -0.00418 -0.00521 -0.00966 -0.01203 D62 -2.03615 0.00208 0.01016 0.03148 0.04499 -1.99116 D63 2.57503 -0.01555 -0.11101 -0.13120 -0.26254 2.31249 D64 0.01973 0.00211 0.02244 0.01748 0.04219 0.06192 D65 2.12067 -0.00772 -0.07132 -0.03044 -0.10495 2.01572 D66 -0.01595 -0.00174 -0.01560 -0.00896 -0.02654 -0.04248 D67 -2.51987 0.01364 0.10409 0.09352 0.20439 -2.31548 D68 -0.04697 -0.00075 -0.00755 0.01262 0.00378 -0.04318 D69 2.09646 -0.00368 -0.04060 -0.01001 -0.05208 2.04439 D70 -2.15622 -0.00194 -0.01270 -0.00524 -0.01907 -2.17529 D71 -2.19132 0.00231 0.03004 0.01829 0.04871 -2.14260 D72 -0.04789 -0.00061 -0.00301 -0.00434 -0.00715 -0.05503 D73 1.98262 0.00112 0.02489 0.00043 0.02585 2.00847 D74 2.06173 0.00104 0.00627 0.01311 0.01842 2.08015 D75 -2.07802 -0.00189 -0.02678 -0.00952 -0.03744 -2.11546 D76 -0.04752 -0.00016 0.00112 -0.00475 -0.00443 -0.05195 D77 -2.05833 -0.00006 -0.00405 0.03029 0.02692 -2.03142 D78 0.02855 0.00308 0.02982 0.01921 0.05276 0.08131 D79 2.07484 0.00377 0.03328 0.03500 0.06883 2.14367 D80 2.05873 0.00011 0.00848 -0.03668 -0.02920 2.02953 D81 -0.03023 -0.00323 -0.03271 -0.02241 -0.05883 -0.08906 D82 -2.08215 -0.00384 -0.03952 -0.03360 -0.07354 -2.15569 Item Value Threshold Converged? Maximum Force 0.019607 0.000450 NO RMS Force 0.005856 0.000300 NO Maximum Displacement 0.706431 0.001800 NO RMS Displacement 0.166102 0.001200 NO Predicted change in Energy=-4.107891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.972096 0.481920 -0.801834 2 6 0 0.894917 1.189729 -0.097427 3 6 0 0.718714 -1.395145 -0.017267 4 6 0 1.877546 -0.875394 -0.760615 5 1 0 2.658407 0.995072 -1.469838 6 6 0 -0.512630 0.742635 -0.880946 7 1 0 -0.432593 1.213370 -1.856401 8 6 0 -0.638191 -0.726816 -0.841056 9 1 0 -0.632140 -1.268406 -1.784900 10 1 0 0.549246 -2.470223 -0.051928 11 1 0 0.927631 2.276187 -0.181894 12 6 0 0.582801 -0.816263 1.368301 13 1 0 -0.371052 -1.173344 1.793473 14 1 0 1.372656 -1.208562 2.015674 15 6 0 0.651447 0.723427 1.317354 16 1 0 -0.290952 1.190249 1.664619 17 1 0 1.440586 1.093181 1.980100 18 6 0 -2.348441 0.194925 0.360113 19 1 0 -2.333206 0.236272 1.457582 20 8 0 -1.785890 -1.019950 -0.106289 21 8 0 -1.599151 1.267213 -0.181851 22 1 0 -3.386251 0.272418 0.001893 23 1 0 2.493988 -1.514490 -1.387410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468842 0.000000 3 C 2.389537 2.592113 0.000000 4 C 1.361228 2.381200 1.471598 0.000000 5 H 1.086544 2.243056 3.403750 2.147414 0.000000 6 C 2.499619 1.671821 2.613858 2.888848 3.235119 7 H 2.725740 2.203823 3.392974 3.301579 3.122717 8 C 2.876835 2.564479 1.722348 2.521404 3.771979 9 H 3.288177 3.349911 2.228317 2.739004 4.006282 10 H 3.361847 3.676522 1.088905 2.193194 4.297360 11 H 2.166709 1.090228 3.680955 3.342114 2.509112 12 C 2.885292 2.503953 1.507771 2.492417 3.955263 13 H 3.868574 3.280594 2.124986 3.415895 4.952662 14 H 3.339971 3.231908 2.143665 2.841424 4.319485 15 C 2.508664 1.509411 2.504812 2.894391 3.445304 16 H 3.421477 2.123933 3.245370 3.853703 4.308321 17 H 2.897465 2.150161 3.271443 3.402608 3.659889 18 C 4.483250 3.423208 3.475367 4.501175 5.390499 19 H 4.868360 3.707817 3.761769 4.887395 5.836246 20 O 4.106319 3.474117 2.534115 3.724218 5.066691 21 O 3.708756 2.496700 3.533799 4.124701 4.456431 22 H 5.422338 4.379466 4.430786 5.441181 6.263075 23 H 2.144976 3.396157 2.245692 1.086883 2.516293 6 7 8 9 10 6 C 0.000000 7 H 1.086053 0.000000 8 C 1.475345 2.199436 0.000000 9 H 2.208100 2.490812 1.088209 0.000000 10 H 3.483864 4.217699 2.252154 2.417277 0.000000 11 H 2.216936 2.404946 3.450264 4.191260 4.763243 12 C 2.947753 3.943240 2.525883 3.409281 2.180312 13 H 3.292953 4.361396 2.685423 3.589145 2.436052 14 H 3.968864 4.910971 3.526541 4.297342 2.558275 15 C 2.487563 3.389382 2.902603 3.903713 3.476317 16 H 2.594109 3.523944 3.173975 4.249774 4.129349 17 H 3.481885 4.271064 3.948750 4.903929 4.197795 18 C 2.282633 3.101716 2.284156 3.112573 3.958457 19 H 3.006595 3.943290 3.014025 3.958708 4.232288 20 O 2.308244 3.143569 1.393924 2.051976 2.749383 21 O 1.394433 2.041538 2.309577 3.151864 4.312879 22 H 3.042730 3.614242 3.043167 3.626554 4.797198 23 H 3.793530 4.028156 3.275588 3.160890 2.545380 11 12 13 14 15 11 H 0.000000 12 C 3.476386 0.000000 13 H 4.181857 1.103683 0.000000 14 H 4.143770 1.094011 1.758162 0.000000 15 C 2.176026 1.542061 2.206793 2.177239 0.000000 16 H 2.464511 2.208470 2.368458 2.940259 1.107534 17 H 2.517309 2.180842 2.907577 2.303020 1.094848 18 C 3.918938 3.260541 2.799420 4.307809 3.192954 19 H 4.181171 3.101435 2.439239 4.016519 3.027398 20 O 4.270063 2.797607 2.373688 3.809819 3.317640 21 O 2.720782 3.391867 3.371417 4.448619 2.758353 22 H 4.760089 4.336551 3.793601 5.375482 4.270463 23 H 4.275041 3.425507 4.294515 3.596103 3.964716 16 17 18 19 20 16 H 0.000000 17 H 1.762718 0.000000 18 C 2.631666 4.217577 0.000000 19 H 2.263567 3.904974 1.098353 0.000000 20 O 3.202489 4.385031 1.417715 2.079264 0.000000 21 O 2.264235 3.734210 1.415967 2.071090 2.296018 22 H 3.631521 5.280655 1.100625 1.797009 2.059872 23 H 4.938257 4.387451 5.424486 5.870344 4.494796 21 22 23 21 O 0.000000 22 H 2.053559 0.000000 23 H 5.093627 6.300826 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 2.038170 0.739833 -0.568791 2 6 0 0.844564 1.292903 0.084597 3 6 0 0.920814 -1.296448 -0.007574 4 6 0 2.076267 -0.619963 -0.618227 5 1 0 2.719694 1.360043 -1.144501 6 6 0 -0.446527 0.769942 -0.839838 7 1 0 -0.338388 1.311970 -1.774729 8 6 0 -0.427930 -0.704058 -0.900012 9 1 0 -0.294885 -1.176592 -1.871202 10 1 0 0.862382 -2.377788 -0.121604 11 1 0 0.775433 2.380830 0.069371 12 6 0 0.621003 -0.829441 1.394351 13 1 0 -0.322642 -1.303200 1.715602 14 1 0 1.393426 -1.189034 2.080583 15 6 0 0.539812 0.709712 1.443028 16 1 0 -0.468431 1.060662 1.737836 17 1 0 1.234490 1.105848 2.190817 18 6 0 -2.309338 -0.032301 0.207424 19 1 0 -2.383385 -0.065135 1.302786 20 8 0 -1.594228 -1.153833 -0.283185 21 8 0 -1.630754 1.140516 -0.203655 22 1 0 -3.318812 -0.028590 -0.231124 23 1 0 2.799963 -1.153554 -1.228850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0370555 1.1983291 1.0940726 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 680.5103538502 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= 225 RedAO= T EigKep= 6.72D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998647 0.028501 0.040836 0.014985 Ang= 5.96 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=329173426. 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) = -500.575654975 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0088 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 0.006717270 -0.024122025 -0.007201138 2 6 -0.035264445 0.004247392 -0.021053352 3 6 -0.039424325 0.012586835 -0.025174941 4 6 0.009727254 0.017474975 -0.010240840 5 1 0.002922221 0.000585548 0.003909300 6 6 0.043595719 0.035390472 0.007516200 7 1 -0.005685417 -0.002742806 -0.007013619 8 6 0.039812456 -0.047926723 0.013876206 9 1 -0.006303465 0.004237135 -0.005650595 10 1 0.005288696 -0.002563341 0.001058297 11 1 0.003467045 0.001904163 0.002120401 12 6 -0.001219085 -0.005813986 0.020441291 13 1 0.005828075 0.003112968 -0.000934924 14 1 0.001021338 -0.000589685 0.000591215 15 6 0.000043989 0.006425000 0.020797991 16 1 0.009337716 -0.003934873 -0.000673103 17 1 0.000564582 -0.000231689 0.000089305 18 6 -0.009326493 0.000940399 -0.004922695 19 1 0.001263052 -0.001134728 0.000814689 20 8 -0.016723041 0.003620344 0.003536673 21 8 -0.017787064 -0.000019997 0.002755040 22 1 -0.000198559 -0.000536369 0.002021635 23 1 0.002342479 -0.000909009 0.003336965 ------------------------------------------------------------------- Cartesian Forces: Max 0.047926723 RMS 0.014556894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027070474 RMS 0.005627082 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.33D-02 DEPred=-4.11D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1627D+00 Trust test= 1.05D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01134 0.01686 0.02102 0.02265 Eigenvalues --- 0.02336 0.02794 0.03517 0.03528 0.04001 Eigenvalues --- 0.04396 0.04499 0.05036 0.05195 0.05327 Eigenvalues --- 0.05414 0.06220 0.06610 0.06787 0.07105 Eigenvalues --- 0.07327 0.07961 0.08066 0.08090 0.08772 Eigenvalues --- 0.09484 0.09752 0.10086 0.11001 0.11558 Eigenvalues --- 0.11752 0.12201 0.12376 0.15031 0.15673 Eigenvalues --- 0.16460 0.19446 0.19783 0.24616 0.27395 Eigenvalues --- 0.28728 0.29171 0.32100 0.32462 0.32491 Eigenvalues --- 0.32731 0.33158 0.33888 0.33994 0.34663 Eigenvalues --- 0.34785 0.35041 0.35297 0.35378 0.36594 Eigenvalues --- 0.36969 0.37219 0.40854 0.41365 0.44408 Eigenvalues --- 0.44935 0.46111 0.56430 RFO step: Lambda=-1.98047302D-02 EMin= 6.33046664D-03 Quartic linear search produced a step of 0.09859. Iteration 1 RMS(Cart)= 0.05891622 RMS(Int)= 0.00221669 Iteration 2 RMS(Cart)= 0.00234203 RMS(Int)= 0.00134799 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00134798 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77571 0.01424 0.00072 0.02879 0.02928 2.80499 R2 2.57235 -0.01544 0.00034 -0.01246 -0.01132 2.56103 R3 2.05327 -0.00028 -0.00005 -0.00009 -0.00014 2.05313 R4 3.15928 -0.01415 -0.01086 -0.01215 -0.02371 3.13557 R5 2.06023 0.00184 0.00007 0.00378 0.00384 2.06407 R6 2.85237 0.01805 -0.00464 0.03929 0.03462 2.88699 R7 2.78092 0.01166 0.00153 0.02270 0.02512 2.80604 R8 3.25477 -0.02118 -0.02114 -0.07711 -0.09831 3.15646 R9 2.05773 0.00167 0.00021 0.00465 0.00486 2.06260 R10 2.84928 0.01847 -0.00585 0.04081 0.03526 2.88454 R11 2.05391 -0.00006 -0.00018 0.00008 -0.00010 2.05382 R12 2.05234 0.00469 0.00110 0.00991 0.01100 2.06334 R13 2.78800 0.02707 -0.00352 0.05768 0.05388 2.84187 R14 2.63510 0.01817 -0.00577 0.02875 0.02325 2.65835 R15 2.05642 0.00276 0.00234 0.00706 0.00940 2.06582 R16 2.63413 0.01670 -0.00708 0.02231 0.01547 2.64960 R17 2.08566 -0.00640 0.00192 -0.01045 -0.00853 2.07713 R18 2.06738 0.00130 -0.00153 -0.00001 -0.00154 2.06584 R19 2.91407 0.00448 0.00052 0.01997 0.02088 2.93495 R20 2.09294 -0.00982 0.00250 -0.01475 -0.01225 2.08069 R21 2.06896 0.00038 -0.00101 -0.00125 -0.00226 2.06670 R22 2.07559 0.00079 0.00031 0.00279 0.00310 2.07868 R23 2.67909 0.00149 -0.00041 -0.00602 -0.00717 2.67192 R24 2.67579 0.00351 -0.00233 -0.00177 -0.00484 2.67095 R25 2.07988 -0.00051 0.00064 -0.00032 0.00032 2.08020 A1 1.99878 0.00261 -0.00321 0.00430 -0.00045 1.99833 A2 2.12995 -0.00113 -0.00051 -0.00652 -0.00652 2.12343 A3 2.13343 -0.00111 0.00343 0.00886 0.01284 2.14627 A4 1.83776 -0.00493 0.01438 0.00200 0.01790 1.85566 A5 2.00541 0.00213 -0.00627 -0.01119 -0.02100 1.98441 A6 2.00306 -0.00520 -0.00444 -0.05691 -0.06409 1.93897 A7 1.82912 0.00094 0.01102 0.03767 0.04852 1.87764 A8 1.79349 0.01095 -0.00676 0.06054 0.05482 1.84831 A9 1.96635 -0.00227 -0.00250 -0.01001 -0.01644 1.94992 A10 1.81495 -0.00241 0.01765 0.02109 0.04047 1.85541 A11 2.04337 0.00005 -0.00406 -0.02702 -0.03351 2.00986 A12 1.98185 -0.00428 -0.00402 -0.04963 -0.05716 1.92469 A13 1.81860 -0.00085 -0.00129 0.01887 0.01738 1.83597 A14 1.79213 0.01127 -0.00297 0.06801 0.06620 1.85833 A15 1.97608 -0.00157 -0.00139 -0.00392 -0.00883 1.96725 A16 2.00663 0.00156 -0.00282 -0.00492 -0.00823 1.99840 A17 2.12876 -0.00019 0.00320 0.01477 0.01798 2.14674 A18 2.12969 -0.00102 -0.00027 -0.00359 -0.00393 2.12576 A19 1.81623 0.00174 0.02938 0.04496 0.07754 1.89377 A20 1.90217 -0.00171 0.00391 0.00083 0.00370 1.90587 A21 1.89700 0.01011 -0.01017 0.06236 0.05214 1.94913 A22 2.05134 -0.00079 -0.02334 -0.04808 -0.07436 1.97698 A23 1.92267 -0.00119 0.00111 -0.02667 -0.03285 1.88983 A24 1.87007 -0.00668 0.00100 -0.02181 -0.02107 1.84900 A25 1.90961 -0.00140 -0.00364 -0.00721 -0.01157 1.89804 A26 1.78989 0.00144 0.02750 0.05193 0.08043 1.87032 A27 1.89119 0.01003 -0.00615 0.05996 0.05351 1.94470 A28 2.06210 -0.00087 -0.01881 -0.05191 -0.07166 1.99044 A29 1.86897 -0.00588 0.00026 -0.00861 -0.00861 1.86037 A30 1.93597 -0.00163 0.00302 -0.03140 -0.03467 1.90129 A31 1.88357 0.00238 -0.00318 0.01369 0.01057 1.89414 A32 1.91881 -0.00019 0.00240 -0.00961 -0.00691 1.91190 A33 1.92727 -0.00197 -0.00182 -0.00687 -0.00930 1.91797 A34 1.85459 -0.00049 0.00203 0.00211 0.00408 1.85867 A35 1.95437 -0.00094 0.00133 -0.00176 0.00018 1.95455 A36 1.92351 0.00130 -0.00056 0.00273 0.00180 1.92531 A37 1.92474 -0.00224 -0.00209 -0.00799 -0.01111 1.91364 A38 1.87646 0.00209 -0.00405 0.01025 0.00662 1.88309 A39 1.92494 0.00031 0.00331 -0.00488 -0.00134 1.92360 A40 1.95262 -0.00101 0.00160 -0.00112 0.00099 1.95361 A41 1.92761 0.00179 -0.00077 0.00531 0.00451 1.93212 A42 1.85580 -0.00087 0.00220 -0.00129 0.00078 1.85657 A43 1.93421 -0.00187 0.00219 -0.01271 -0.01062 1.92360 A44 1.92474 -0.00008 0.00159 -0.00208 -0.00053 1.92421 A45 1.91308 -0.00029 -0.00504 -0.00946 -0.01450 1.89857 A46 1.88919 0.00107 -0.00116 0.00153 -0.00031 1.88888 A47 1.90436 0.00007 0.00113 0.00862 0.01007 1.91443 A48 1.89766 0.00117 0.00134 0.01492 0.01652 1.91418 A49 1.89644 0.00610 0.00005 0.01201 0.01251 1.90894 A50 1.89582 0.00541 -0.00052 0.01650 0.01655 1.91237 D1 -1.07118 -0.00212 0.01344 0.01758 0.03093 -1.04025 D2 -3.07425 -0.00122 -0.00593 -0.02377 -0.02863 -3.10289 D3 0.88762 0.00553 0.01234 0.06408 0.07520 0.96282 D4 1.85596 -0.00040 0.01230 0.05218 0.06439 1.92035 D5 -0.14711 0.00050 -0.00706 0.01083 0.00482 -0.14229 D6 -2.46842 0.00725 0.01120 0.09868 0.10865 -2.35977 D7 -0.00261 0.00012 -0.00187 -0.00019 -0.00195 -0.00456 D8 2.93941 0.00190 -0.00136 0.03331 0.03231 2.97172 D9 -2.92928 -0.00160 -0.00025 -0.03276 -0.03322 -2.96250 D10 0.01274 0.00018 0.00027 0.00074 0.00104 0.01378 D11 -1.19890 0.00071 0.00613 0.01774 0.02246 -1.17643 D12 1.00313 -0.00013 -0.00422 -0.01198 -0.01713 0.98600 D13 3.03570 -0.00343 -0.00637 -0.00305 -0.01063 3.02507 D14 0.92316 0.00125 0.00833 0.02413 0.03228 0.95544 D15 3.12519 0.00041 -0.00202 -0.00559 -0.00731 3.11788 D16 -1.12543 -0.00290 -0.00417 0.00334 -0.00081 -1.12624 D17 2.98151 0.00369 0.00755 0.05335 0.06134 3.04285 D18 -1.09964 0.00285 -0.00280 0.02363 0.02175 -1.07789 D19 0.93292 -0.00045 -0.00495 0.03256 0.02824 0.96117 D20 -0.82516 -0.00298 -0.01159 -0.05981 -0.06970 -0.89486 D21 -2.95827 -0.00172 -0.00951 -0.06011 -0.06836 -3.02663 D22 1.30852 -0.00202 -0.01170 -0.06175 -0.07230 1.23622 D23 1.15973 -0.00458 -0.00050 -0.04652 -0.04694 1.11278 D24 -0.97338 -0.00332 0.00158 -0.04682 -0.04561 -1.01899 D25 -2.98978 -0.00361 -0.00061 -0.04846 -0.04954 -3.03932 D26 3.11859 0.00152 0.00759 0.02596 0.03350 -3.13109 D27 0.98548 0.00278 0.00967 0.02566 0.03484 1.02032 D28 -1.03091 0.00248 0.00748 0.02402 0.03090 -1.00001 D29 1.03546 0.00435 -0.00440 0.01007 0.00551 1.04097 D30 -1.90645 0.00246 -0.00535 -0.02577 -0.03107 -1.93752 D31 3.03006 0.00171 0.00386 0.03388 0.03628 3.06634 D32 0.08815 -0.00018 0.00290 -0.00196 -0.00030 0.08785 D33 -0.89867 -0.00568 -0.00926 -0.06011 -0.06800 -0.96667 D34 2.44261 -0.00756 -0.01022 -0.09596 -0.10458 2.33802 D35 -0.97602 -0.00114 0.00572 -0.00233 0.00320 -0.97281 D36 1.22699 -0.00205 -0.00239 -0.03667 -0.04047 1.18652 D37 -3.00813 0.00104 0.01145 -0.02161 -0.01022 -3.01835 D38 -3.12547 0.00032 0.00342 0.00968 0.01332 -3.11216 D39 -0.92246 -0.00060 -0.00470 -0.02465 -0.03036 -0.95282 D40 1.12561 0.00249 0.00915 -0.00960 -0.00011 1.12549 D41 1.09331 -0.00222 0.00681 -0.02117 -0.01389 1.07942 D42 -2.98686 -0.00314 -0.00131 -0.05550 -0.05756 -3.04443 D43 -0.93880 -0.00005 0.01253 -0.04044 -0.02732 -0.96611 D44 3.02671 0.00255 0.00819 0.05152 0.05851 3.08522 D45 -1.24079 0.00318 0.01016 0.05654 0.06555 -1.17525 D46 0.88532 0.00339 0.00988 0.04907 0.05727 0.94260 D47 1.07865 0.00084 -0.00922 0.00954 0.00077 1.07942 D48 3.09433 0.00148 -0.00725 0.01456 0.00780 3.10214 D49 -1.06274 0.00169 -0.00752 0.00709 -0.00047 -1.06320 D50 -0.87127 -0.00374 -0.00537 -0.04832 -0.05364 -0.92491 D51 1.14441 -0.00310 -0.00340 -0.04330 -0.04660 1.09780 D52 -3.01266 -0.00289 -0.00367 -0.05077 -0.05488 -3.06753 D53 -0.00848 -0.00053 -0.00096 0.00108 0.00012 -0.00836 D54 -2.04594 -0.00076 -0.02332 -0.02709 -0.04834 -2.09429 D55 2.03766 0.00735 -0.01031 0.06349 0.05255 2.09021 D56 2.05063 -0.00009 0.02841 0.02856 0.05352 2.10415 D57 0.01316 -0.00032 0.00606 0.00039 0.00506 0.01823 D58 -2.18642 0.00778 0.01906 0.09098 0.10596 -2.08046 D59 -2.05817 -0.00792 0.00840 -0.06108 -0.05178 -2.10995 D60 2.18755 -0.00815 -0.01396 -0.08925 -0.10024 2.08731 D61 -0.01203 -0.00004 -0.00095 0.00134 0.00065 -0.01138 D62 -1.99116 0.00026 0.00444 -0.02043 -0.01501 -2.00617 D63 2.31249 -0.00671 -0.02588 -0.09389 -0.11950 2.19300 D64 0.06192 -0.00007 0.00416 0.00146 0.00512 0.06704 D65 2.01572 0.00064 -0.01035 0.01494 0.00417 2.01989 D66 -0.04248 0.00020 -0.00262 -0.00334 -0.00588 -0.04836 D67 -2.31548 0.00698 0.02015 0.09317 0.11194 -2.20354 D68 -0.04318 0.00061 0.00037 0.01003 0.01019 -0.03299 D69 2.04439 0.00109 -0.00513 0.01685 0.01172 2.05611 D70 -2.17529 0.00053 -0.00188 0.01800 0.01631 -2.15898 D71 -2.14260 -0.00042 0.00480 -0.00145 0.00305 -2.13955 D72 -0.05503 0.00005 -0.00070 0.00536 0.00458 -0.05045 D73 2.00847 -0.00051 0.00255 0.00651 0.00917 2.01765 D74 2.08015 -0.00006 0.00182 -0.00477 -0.00336 2.07680 D75 -2.11546 0.00041 -0.00369 0.00205 -0.00182 -2.11728 D76 -0.05195 -0.00015 -0.00044 0.00319 0.00277 -0.04919 D77 -2.03142 0.00053 0.00265 0.01403 0.01669 -2.01473 D78 0.08131 -0.00003 0.00520 0.00464 0.00941 0.09071 D79 2.14367 0.00202 0.00679 0.02819 0.03486 2.17853 D80 2.02953 -0.00174 -0.00288 -0.02022 -0.02301 2.00652 D81 -0.08906 -0.00007 -0.00580 -0.00429 -0.00948 -0.09854 D82 -2.15569 -0.00141 -0.00725 -0.02377 -0.03082 -2.18650 Item Value Threshold Converged? Maximum Force 0.027070 0.000450 NO RMS Force 0.005627 0.000300 NO Maximum Displacement 0.240112 0.001800 NO RMS Displacement 0.059281 0.001200 NO Predicted change in Energy=-1.241704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977864 0.480432 -0.782125 2 6 0 0.874938 1.202278 -0.099673 3 6 0 0.673654 -1.375407 -0.030122 4 6 0 1.870929 -0.870162 -0.748569 5 1 0 2.702464 1.000977 -1.402126 6 6 0 -0.523965 0.752145 -0.870150 7 1 0 -0.505638 1.154723 -1.884934 8 6 0 -0.652174 -0.745623 -0.827331 9 1 0 -0.690385 -1.217734 -1.812574 10 1 0 0.537446 -2.457956 -0.059449 11 1 0 0.953759 2.289577 -0.167519 12 6 0 0.632306 -0.814345 1.388854 13 1 0 -0.292102 -1.158623 1.873738 14 1 0 1.460441 -1.228389 1.970097 15 6 0 0.724693 0.735454 1.347205 16 1 0 -0.175494 1.212497 1.764833 17 1 0 1.567648 1.088792 1.947746 18 6 0 -2.427183 0.184033 0.297613 19 1 0 -2.444015 0.220743 1.396864 20 8 0 -1.842736 -1.026099 -0.141906 21 8 0 -1.662782 1.256231 -0.216004 22 1 0 -3.460594 0.253652 -0.075165 23 1 0 2.510463 -1.529189 -1.329850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484335 0.000000 3 C 2.389688 2.586467 0.000000 4 C 1.355237 2.389158 1.484892 0.000000 5 H 1.086468 2.253166 3.412574 2.149360 0.000000 6 C 2.518080 1.659272 2.581940 2.895199 3.279445 7 H 2.799757 2.257300 3.351509 3.322582 3.247870 8 C 2.902130 2.579899 1.670327 2.527402 3.825519 9 H 3.326432 3.352719 2.250021 2.795217 4.074625 10 H 3.351297 3.675981 1.091479 2.184983 4.295847 11 H 2.167841 1.092261 3.678238 3.341073 2.498543 12 C 2.863586 2.518205 1.526432 2.471008 3.920525 13 H 3.859126 3.290925 2.145778 3.411511 4.935846 14 H 3.280628 3.245752 2.154420 2.772720 4.229017 15 C 2.483851 1.527729 2.520985 2.878216 3.397190 16 H 3.414654 2.140069 3.261926 3.852597 4.284508 17 H 2.826761 2.164406 3.283818 3.346580 3.537961 18 C 4.545122 3.478313 3.486324 4.547482 5.465326 19 H 4.936440 3.770740 3.782042 4.940819 5.910106 20 O 4.156502 3.514712 2.542977 3.766121 5.133813 21 O 3.765191 2.540958 3.524061 4.158400 4.530719 22 H 5.488903 4.438167 4.443858 5.490134 6.348433 23 H 2.149939 3.413091 2.255395 1.086833 2.538469 6 7 8 9 10 6 C 0.000000 7 H 1.091875 0.000000 8 C 1.503855 2.179750 0.000000 9 H 2.190042 2.380740 1.093185 0.000000 10 H 3.476863 4.179936 2.221919 2.473695 0.000000 11 H 2.245229 2.523340 3.496686 4.208402 4.766976 12 C 2.982274 3.986206 2.562439 3.487317 2.192723 13 H 3.351674 4.418685 2.756083 3.708237 2.472575 14 H 3.990913 4.940238 3.538617 4.351409 2.546136 15 C 2.544816 3.483708 2.969505 3.975121 3.494510 16 H 2.697498 3.665124 3.283409 4.355339 4.160350 17 H 3.525439 4.358016 3.999218 4.955682 4.203518 18 C 2.304053 3.065630 2.297916 3.071532 3.987057 19 H 3.018001 3.924260 3.015228 3.930003 4.264432 20 O 2.330590 3.095475 1.402110 2.038571 2.778899 21 O 1.406739 2.033375 2.324321 3.100822 4.319803 22 H 3.082903 3.580358 3.074334 3.585754 4.830878 23 H 3.824076 4.075336 3.296782 3.251992 2.523752 11 12 13 14 15 11 H 0.000000 12 C 3.487114 0.000000 13 H 4.196305 1.099167 0.000000 14 H 4.147555 1.093198 1.756575 0.000000 15 C 2.182237 1.553109 2.213286 2.187692 0.000000 16 H 2.483807 2.214044 2.376482 2.945563 1.101054 17 H 2.508603 2.192979 2.918050 2.319767 1.093650 18 C 4.010041 3.398241 2.974133 4.461587 3.367497 19 H 4.274603 3.245801 2.600152 4.203969 3.210623 20 O 4.337597 2.917859 2.546537 3.925870 3.451407 21 O 2.813617 3.482857 3.475242 4.550483 2.900840 22 H 4.862101 4.476137 3.978955 5.531376 4.446560 23 H 4.284543 3.380802 4.272547 3.476014 3.934997 16 17 18 19 20 16 H 0.000000 17 H 1.757072 0.000000 18 C 2.877600 4.415904 0.000000 19 H 2.503031 4.141306 1.099993 0.000000 20 O 3.380335 4.524393 1.413922 2.069774 0.000000 21 O 2.477429 3.891726 1.413407 2.069759 2.290612 22 H 3.885468 5.483871 1.100794 1.789241 2.063899 23 H 4.930341 4.299460 5.473948 5.919804 4.540336 21 22 23 21 O 0.000000 22 H 2.063281 0.000000 23 H 5.139571 6.356593 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 2.038427 0.687024 -0.661293 2 6 0 0.856857 1.293824 0.001228 3 6 0 0.869029 -1.292590 -0.009952 4 6 0 2.043436 -0.668175 -0.670087 5 1 0 2.737492 1.284665 -1.239692 6 6 0 -0.472977 0.754403 -0.831688 7 1 0 -0.454234 1.188755 -1.833276 8 6 0 -0.477193 -0.749439 -0.836186 9 1 0 -0.442802 -1.191957 -1.835210 10 1 0 0.824640 -2.381225 -0.074984 11 1 0 0.846957 2.385511 -0.032742 12 6 0 0.733424 -0.781626 1.422012 13 1 0 -0.174805 -1.215903 1.863252 14 1 0 1.573224 -1.144090 2.020708 15 6 0 0.697584 0.771058 1.427869 16 1 0 -0.252762 1.159011 1.826185 17 1 0 1.487498 1.173605 2.068229 18 6 0 -2.360309 -0.004867 0.250046 19 1 0 -2.417034 -0.004165 1.348575 20 8 0 -1.662551 -1.148372 -0.202395 21 8 0 -1.671182 1.142222 -0.204938 22 1 0 -3.382828 -0.008932 -0.157613 23 1 0 2.754855 -1.253736 -1.246462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266258 1.1601387 1.0644708 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0011314295 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= 225 RedAO= T EigKep= 7.27D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.018549 -0.020327 0.006227 Ang= 3.23 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=329173426. 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) = -500.589665587 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128104 -0.017808794 -0.010001844 2 6 -0.028775589 0.001707137 -0.014965179 3 6 -0.032262413 0.004928936 -0.017236845 4 6 0.003964917 0.014568245 -0.011280763 5 1 0.002980316 -0.000064336 0.003626399 6 6 0.030058800 0.021570512 0.007860689 7 1 0.001963203 0.000842281 -0.001347266 8 6 0.034060844 -0.026959969 0.010580965 9 1 0.000191764 0.000535441 -0.001021222 10 1 0.004280803 -0.001348137 0.002229319 11 1 0.000409869 0.000469438 0.000414671 12 6 -0.004023318 -0.001039311 0.010510300 13 1 0.002194375 0.002592459 -0.000525330 14 1 0.000808246 -0.000798718 0.000027102 15 6 -0.004551842 0.001284417 0.009352758 16 1 0.003226883 -0.003184041 -0.000405860 17 1 0.001002668 0.000102697 -0.000690929 18 6 -0.003272304 0.000453548 0.000837275 19 1 0.001243895 -0.000200850 0.000735628 20 8 -0.009494628 -0.000387862 0.004457089 21 8 -0.008298471 0.002820479 0.004240543 22 1 0.000754963 -0.000039045 -0.000535431 23 1 0.002408913 -0.000044524 0.003137930 ------------------------------------------------------------------- Cartesian Forces: Max 0.034060844 RMS 0.010203690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027939584 RMS 0.004163336 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.40D-02 DEPred=-1.24D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 2.4000D+00 1.4650D+00 Trust test= 1.13D+00 RLast= 4.88D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.01135 0.01698 0.02048 0.02087 Eigenvalues --- 0.02342 0.02820 0.03420 0.03669 0.03852 Eigenvalues --- 0.04407 0.04687 0.05042 0.05298 0.05450 Eigenvalues --- 0.05629 0.06178 0.06456 0.06836 0.07185 Eigenvalues --- 0.07510 0.07932 0.07966 0.08006 0.09138 Eigenvalues --- 0.09294 0.09680 0.09998 0.10673 0.11318 Eigenvalues --- 0.11777 0.12233 0.12730 0.15274 0.15810 Eigenvalues --- 0.16625 0.19520 0.22222 0.23287 0.26340 Eigenvalues --- 0.28828 0.29590 0.31061 0.32448 0.32491 Eigenvalues --- 0.32727 0.32828 0.33888 0.33994 0.34342 Eigenvalues --- 0.34694 0.34881 0.35299 0.35379 0.36604 Eigenvalues --- 0.36971 0.37243 0.38110 0.41354 0.41686 Eigenvalues --- 0.44297 0.45299 0.50653 RFO step: Lambda=-1.48756057D-02 EMin= 6.40283847D-03 Quartic linear search produced a step of 0.58539. Iteration 1 RMS(Cart)= 0.03629532 RMS(Int)= 0.00477790 Iteration 2 RMS(Cart)= 0.00684426 RMS(Int)= 0.00135676 Iteration 3 RMS(Cart)= 0.00001344 RMS(Int)= 0.00135671 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80499 0.01060 0.01714 0.02310 0.04010 2.84509 R2 2.56103 -0.01054 -0.00663 -0.03181 -0.03771 2.52332 R3 2.05313 -0.00011 -0.00008 -0.00038 -0.00046 2.05266 R4 3.13557 -0.02778 -0.01388 -0.14604 -0.16047 2.97510 R5 2.06407 0.00047 0.00225 0.00179 0.00404 2.06811 R6 2.88699 0.00892 0.02026 0.03412 0.05410 2.94109 R7 2.80604 0.00935 0.01471 0.02219 0.03763 2.84367 R8 3.15646 -0.02794 -0.05755 -0.19871 -0.25639 2.90007 R9 2.06260 0.00074 0.00285 0.00362 0.00647 2.06907 R10 2.88454 0.00897 0.02064 0.03064 0.05178 2.93632 R11 2.05382 -0.00023 -0.00006 -0.00104 -0.00110 2.05272 R12 2.06334 0.00160 0.00644 0.00589 0.01234 2.07568 R13 2.84187 0.01611 0.03154 0.04272 0.07403 2.91591 R14 2.65835 0.00971 0.01361 0.02779 0.04159 2.69994 R15 2.06582 0.00068 0.00550 0.00217 0.00767 2.07349 R16 2.64960 0.01056 0.00906 0.03237 0.04167 2.69128 R17 2.07713 -0.00289 -0.00499 -0.00767 -0.01267 2.06446 R18 2.06584 0.00093 -0.00090 0.00245 0.00155 2.06739 R19 2.93495 -0.00019 0.01222 0.00159 0.01413 2.94908 R20 2.08069 -0.00417 -0.00717 -0.01013 -0.01730 2.06339 R21 2.06670 0.00043 -0.00132 0.00083 -0.00050 2.06620 R22 2.07868 0.00071 0.00181 0.00319 0.00501 2.08369 R23 2.67192 0.00248 -0.00420 0.00429 -0.00056 2.67136 R24 2.67095 0.00229 -0.00283 0.00165 -0.00187 2.66909 R25 2.08020 -0.00053 0.00019 -0.00173 -0.00154 2.07866 A1 1.99833 0.00101 -0.00026 -0.00068 -0.00239 1.99595 A2 2.12343 0.00013 -0.00382 0.00846 0.00363 2.12707 A3 2.14627 -0.00073 0.00752 0.00279 0.00935 2.15562 A4 1.85566 -0.00259 0.01048 0.01657 0.02811 1.88377 A5 1.98441 0.00117 -0.01229 -0.00180 -0.01842 1.96599 A6 1.93897 -0.00016 -0.03752 -0.00687 -0.04702 1.89195 A7 1.87764 0.00070 0.02840 0.03210 0.06055 1.93819 A8 1.84831 0.00206 0.03209 -0.01931 0.01396 1.86227 A9 1.94992 -0.00114 -0.00962 -0.01841 -0.03185 1.91806 A10 1.85541 -0.00300 0.02369 0.02492 0.05015 1.90557 A11 2.00986 -0.00013 -0.01962 -0.01983 -0.04478 1.96508 A12 1.92469 0.00098 -0.03346 0.00047 -0.03674 1.88795 A13 1.83597 0.00275 0.01017 0.04700 0.05819 1.89416 A14 1.85833 0.00171 0.03875 -0.01414 0.02563 1.88396 A15 1.96725 -0.00212 -0.00517 -0.03175 -0.04182 1.92543 A16 1.99840 0.00050 -0.00482 -0.00192 -0.00740 1.99100 A17 2.14674 -0.00051 0.01052 0.00322 0.01232 2.15906 A18 2.12576 0.00037 -0.00230 0.00814 0.00441 2.13017 A19 1.89377 -0.00122 0.04539 0.02438 0.07099 1.96476 A20 1.90587 -0.00045 0.00217 0.00011 0.00146 1.90733 A21 1.94913 0.00190 0.03052 -0.01954 0.01055 1.95968 A22 1.97698 0.00100 -0.04353 -0.00752 -0.05227 1.92471 A23 1.88983 0.00085 -0.01923 0.00301 -0.02176 1.86806 A24 1.84900 -0.00198 -0.01233 -0.00208 -0.01424 1.83476 A25 1.89804 0.00165 -0.00677 0.01656 0.00938 1.90742 A26 1.87032 -0.00098 0.04708 0.03347 0.08161 1.95192 A27 1.94470 0.00210 0.03132 -0.01205 0.01889 1.96359 A28 1.99044 -0.00010 -0.04195 -0.02181 -0.06520 1.92524 A29 1.86037 -0.00352 -0.00504 -0.01536 -0.02057 1.83979 A30 1.90129 0.00099 -0.02030 -0.00186 -0.02877 1.87253 A31 1.89414 0.00203 0.00619 0.01379 0.01977 1.91391 A32 1.91190 -0.00055 -0.00404 -0.00235 -0.00626 1.90564 A33 1.91797 -0.00141 -0.00544 -0.01381 -0.01943 1.89853 A34 1.85867 -0.00005 0.00239 0.00861 0.01098 1.86965 A35 1.95455 -0.00074 0.00011 -0.00874 -0.00801 1.94654 A36 1.92531 0.00079 0.00105 0.00341 0.00387 1.92918 A37 1.91364 -0.00016 -0.00650 -0.00206 -0.00958 1.90406 A38 1.88309 0.00135 0.00388 0.01205 0.01637 1.89946 A39 1.92360 -0.00068 -0.00078 -0.00749 -0.00814 1.91546 A40 1.95361 -0.00100 0.00058 -0.01223 -0.01101 1.94260 A41 1.93212 0.00028 0.00264 0.00060 0.00317 1.93530 A42 1.85657 0.00023 0.00045 0.00953 0.00984 1.86641 A43 1.92360 -0.00107 -0.00621 -0.00448 -0.01087 1.91273 A44 1.92421 -0.00066 -0.00031 -0.00259 -0.00306 1.92115 A45 1.89857 0.00104 -0.00849 0.00799 -0.00051 1.89807 A46 1.88888 0.00251 -0.00018 0.00660 0.00575 1.89463 A47 1.91443 -0.00079 0.00589 -0.00327 0.00302 1.91745 A48 1.91418 -0.00105 0.00967 -0.00438 0.00568 1.91987 A49 1.90894 0.00175 0.00732 0.00767 0.01536 1.92430 A50 1.91237 0.00122 0.00969 0.00187 0.01177 1.92413 D1 -1.04025 -0.00091 0.01811 0.02994 0.04832 -0.99193 D2 -3.10289 -0.00075 -0.01676 -0.01939 -0.03508 -3.13797 D3 0.96282 -0.00001 0.04402 0.01295 0.05608 1.01890 D4 1.92035 0.00140 0.03769 0.09259 0.13027 2.05062 D5 -0.14229 0.00157 0.00282 0.04326 0.04687 -0.09542 D6 -2.35977 0.00230 0.06360 0.07559 0.13803 -2.22174 D7 -0.00456 -0.00028 -0.00114 -0.00264 -0.00392 -0.00848 D8 2.97172 0.00221 0.01891 0.06107 0.08015 3.05186 D9 -2.96250 -0.00273 -0.01944 -0.06687 -0.08670 -3.04920 D10 0.01378 -0.00024 0.00061 -0.00316 -0.00263 0.01115 D11 -1.17643 -0.00010 0.01315 -0.01989 -0.00675 -1.18318 D12 0.98600 0.00006 -0.01003 -0.01340 -0.02433 0.96168 D13 3.02507 -0.00152 -0.00622 -0.02745 -0.03469 2.99037 D14 0.95544 0.00022 0.01890 0.00472 0.02429 0.97973 D15 3.11788 0.00038 -0.00428 0.01121 0.00671 3.12459 D16 -1.12624 -0.00120 -0.00048 -0.00283 -0.00366 -1.12990 D17 3.04285 0.00033 0.03591 -0.01060 0.02688 3.06973 D18 -1.07789 0.00049 0.01273 -0.00411 0.00930 -1.06859 D19 0.96117 -0.00109 0.01653 -0.01816 -0.00107 0.96010 D20 -0.89486 0.00087 -0.04080 -0.00983 -0.04886 -0.94372 D21 -3.02663 0.00134 -0.04002 -0.00117 -0.03971 -3.06634 D22 1.23622 0.00067 -0.04233 -0.01532 -0.05633 1.17989 D23 1.11278 -0.00112 -0.02748 -0.00446 -0.03169 1.08109 D24 -1.01899 -0.00065 -0.02670 0.00421 -0.02254 -1.04153 D25 -3.03932 -0.00131 -0.02900 -0.00995 -0.03917 -3.07849 D26 -3.13109 0.00034 0.01961 0.01293 0.03195 -3.09914 D27 1.02032 0.00082 0.02039 0.02160 0.04110 1.06142 D28 -1.00001 0.00015 0.01809 0.00744 0.02448 -0.97553 D29 1.04097 0.00057 0.00323 -0.01851 -0.01564 1.02533 D30 -1.93752 -0.00179 -0.01819 -0.08087 -0.09900 -2.03652 D31 3.06634 0.00190 0.02124 0.04518 0.06397 3.13031 D32 0.08785 -0.00047 -0.00018 -0.01718 -0.01939 0.06846 D33 -0.96667 -0.00029 -0.03981 -0.01568 -0.05395 -1.02062 D34 2.33802 -0.00265 -0.06122 -0.07804 -0.13731 2.20071 D35 -0.97281 -0.00082 0.00188 0.01864 0.02033 -0.95248 D36 1.18652 -0.00056 -0.02369 0.02262 -0.00209 1.18443 D37 -3.01835 0.00124 -0.00598 0.03424 0.02857 -2.98979 D38 -3.11216 -0.00057 0.00779 0.00447 0.01185 -3.10031 D39 -0.95282 -0.00031 -0.01777 0.00846 -0.01058 -0.96340 D40 1.12549 0.00149 -0.00007 0.02008 0.02008 1.14557 D41 1.07942 -0.00032 -0.00813 0.02444 0.01657 1.09600 D42 -3.04443 -0.00006 -0.03370 0.02843 -0.00585 -3.05027 D43 -0.96611 0.00174 -0.01599 0.04005 0.02481 -0.94131 D44 3.08522 -0.00104 0.03425 -0.00059 0.03207 3.11729 D45 -1.17525 -0.00027 0.03837 0.01609 0.05290 -1.12235 D46 0.94260 -0.00054 0.03353 0.01003 0.04170 0.98429 D47 1.07942 0.00107 0.00045 -0.02243 -0.02196 1.05747 D48 3.10214 0.00184 0.00457 -0.00575 -0.00112 3.10101 D49 -1.06320 0.00157 -0.00027 -0.01181 -0.01233 -1.07553 D50 -0.92491 -0.00215 -0.03140 -0.05397 -0.08461 -1.00952 D51 1.09780 -0.00138 -0.02728 -0.03729 -0.06378 1.03403 D52 -3.06753 -0.00165 -0.03212 -0.04335 -0.07498 3.14067 D53 -0.00836 0.00014 0.00007 -0.00626 -0.00628 -0.01464 D54 -2.09429 0.00029 -0.02830 -0.04641 -0.07316 -2.16745 D55 2.09021 0.00153 0.03076 -0.02029 0.00945 2.09966 D56 2.10415 -0.00108 0.03133 0.01992 0.04975 2.15391 D57 0.01823 -0.00093 0.00296 -0.02023 -0.01713 0.00109 D58 -2.08046 0.00032 0.06203 0.00589 0.06548 -2.01498 D59 -2.10995 -0.00075 -0.03031 0.01806 -0.01142 -2.12138 D60 2.08731 -0.00060 -0.05868 -0.02209 -0.07831 2.00900 D61 -0.01138 0.00064 0.00038 0.00404 0.00430 -0.00708 D62 -2.00617 0.00029 -0.00879 0.01596 0.00795 -1.99822 D63 2.19300 0.00010 -0.06995 -0.00427 -0.07246 2.12054 D64 0.06704 -0.00042 0.00300 0.00418 0.00666 0.07370 D65 2.01989 0.00042 0.00244 -0.00667 -0.00452 2.01538 D66 -0.04836 -0.00059 -0.00344 -0.01068 -0.01352 -0.06188 D67 -2.20354 0.00109 0.06553 0.02610 0.08965 -2.11389 D68 -0.03299 0.00037 0.00597 0.00189 0.00753 -0.02547 D69 2.05611 0.00132 0.00686 0.00780 0.01467 2.07078 D70 -2.15898 0.00114 0.00955 0.01226 0.02197 -2.13701 D71 -2.13955 -0.00074 0.00179 -0.00033 0.00099 -2.13856 D72 -0.05045 0.00021 0.00268 0.00558 0.00814 -0.04231 D73 2.01765 0.00003 0.00537 0.01004 0.01544 2.03309 D74 2.07680 -0.00072 -0.00197 -0.00778 -0.01018 2.06661 D75 -2.11728 0.00023 -0.00107 -0.00188 -0.00304 -2.12032 D76 -0.04919 0.00006 0.00162 0.00258 0.00426 -0.04492 D77 -2.01473 0.00048 0.00977 0.01602 0.02572 -1.98900 D78 0.09071 0.00058 0.00551 0.01427 0.01902 0.10973 D79 2.17853 0.00035 0.02041 0.01101 0.03120 2.20973 D80 2.00652 -0.00031 -0.01347 -0.01427 -0.02764 1.97889 D81 -0.09854 -0.00016 -0.00555 -0.01135 -0.01607 -0.11461 D82 -2.18650 -0.00009 -0.01804 -0.00879 -0.02660 -2.21311 Item Value Threshold Converged? Maximum Force 0.027940 0.000450 NO RMS Force 0.004163 0.000300 NO Maximum Displacement 0.185805 0.001800 NO RMS Displacement 0.037619 0.001200 NO Predicted change in Energy=-1.063899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977738 0.474092 -0.784975 2 6 0 0.830047 1.209719 -0.145951 3 6 0 0.609889 -1.350319 -0.086881 4 6 0 1.861547 -0.855895 -0.760187 5 1 0 2.776222 0.996703 -1.303802 6 6 0 -0.494927 0.763237 -0.869613 7 1 0 -0.544143 1.109986 -1.910685 8 6 0 -0.613878 -0.774117 -0.811817 9 1 0 -0.720580 -1.186110 -1.823164 10 1 0 0.533884 -2.442574 -0.090214 11 1 0 0.952221 2.296574 -0.185029 12 6 0 0.599411 -0.813165 1.371113 13 1 0 -0.313343 -1.138019 1.875917 14 1 0 1.441879 -1.245006 1.919417 15 6 0 0.710447 0.743022 1.333958 16 1 0 -0.166668 1.214113 1.782280 17 1 0 1.580542 1.085346 1.900744 18 6 0 -2.413724 0.177943 0.317172 19 1 0 -2.407077 0.216264 1.419129 20 8 0 -1.830477 -1.033809 -0.118501 21 8 0 -1.663886 1.252634 -0.209811 22 1 0 -3.454896 0.238494 -0.032471 23 1 0 2.559311 -1.531106 -1.247175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505555 0.000000 3 C 2.384706 2.570165 0.000000 4 C 1.335283 2.389150 1.504806 0.000000 5 H 1.086223 2.274553 3.417953 2.136415 0.000000 6 C 2.490952 1.574353 2.510061 2.861211 3.308087 7 H 2.833984 2.238890 3.272789 3.312956 3.377271 8 C 2.876668 2.542420 1.534648 2.477313 3.856245 9 H 3.333921 3.310209 2.193580 2.811822 4.154760 10 H 3.327815 3.664705 1.094902 2.174650 4.281297 11 H 2.175560 1.094399 3.664240 3.331027 2.503657 12 C 2.864530 2.539042 1.553831 2.477348 3.894778 13 H 3.863716 3.302599 2.179451 3.429108 4.920677 14 H 3.249027 3.265847 2.174518 2.740037 4.146670 15 C 2.483592 1.556355 2.531990 2.875241 3.359994 16 H 3.425917 2.170607 3.266973 3.855220 4.269868 17 H 2.782891 2.183500 3.290180 3.305743 3.421494 18 C 4.537331 3.435272 3.411903 4.528517 5.498497 19 H 4.914383 3.730335 3.718109 4.911221 5.906778 20 O 4.149754 3.480310 2.461009 3.751594 5.172001 21 O 3.768072 2.495119 3.458399 4.144573 4.580052 22 H 5.489561 4.395098 4.364603 5.476479 6.404529 23 H 2.138382 3.422743 2.275788 1.086252 2.537730 6 7 8 9 10 6 C 0.000000 7 H 1.098402 0.000000 8 C 1.543031 2.182250 0.000000 9 H 2.181772 2.304527 1.097245 0.000000 10 H 3.455885 4.134845 2.149842 2.481028 0.000000 11 H 2.216758 2.573905 3.503523 4.196527 4.758521 12 C 2.950165 3.971954 2.497754 3.476330 2.189691 13 H 3.344500 4.409665 2.728857 3.721741 2.507056 14 H 3.944990 4.915277 3.450726 4.322801 2.509431 15 C 2.511785 3.498052 2.942770 3.966965 3.493919 16 H 2.709904 3.713666 3.298847 4.366590 4.167537 17 H 3.476521 4.363700 3.953614 4.931750 4.183973 18 C 2.330839 3.054077 2.328192 3.050969 3.965031 19 H 3.032134 3.918791 3.028784 3.914509 4.242262 20 O 2.361618 3.076107 1.424163 2.039839 2.752385 21 O 1.428746 2.041359 2.360645 3.072491 4.301053 22 H 3.120510 3.572068 3.115147 3.565467 4.806436 23 H 3.838610 4.128806 3.291154 3.347906 2.504334 11 12 13 14 15 11 H 0.000000 12 C 3.495215 0.000000 13 H 4.200664 1.092464 0.000000 14 H 4.148644 1.094018 1.759018 0.000000 15 C 2.186161 1.560586 2.209113 2.197728 0.000000 16 H 2.508772 2.205853 2.358560 2.941682 1.091901 17 H 2.492450 2.201697 2.920748 2.334549 1.093388 18 C 4.008790 3.342465 2.927976 4.411082 3.333709 19 H 4.264493 3.178207 2.535046 4.147295 3.162860 20 O 4.340425 2.858670 2.508039 3.860833 3.423896 21 O 2.816815 3.448095 3.448108 4.518583 2.877566 22 H 4.866380 4.417402 3.925059 5.476225 4.412682 23 H 4.285094 3.348445 4.261498 3.370136 3.905408 16 17 18 19 20 16 H 0.000000 17 H 1.755949 0.000000 18 C 2.875665 4.391497 0.000000 19 H 2.479317 4.109545 1.102643 0.000000 20 O 3.381476 4.494799 1.413623 2.063845 0.000000 21 O 2.492303 3.874111 1.412420 2.068778 2.294321 22 H 3.880412 5.459864 1.099980 1.790408 2.065161 23 H 4.913734 4.208706 5.486266 5.901482 4.559764 21 22 23 21 O 0.000000 22 H 2.065828 0.000000 23 H 5.163402 6.385740 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 2.059706 0.661129 -0.626701 2 6 0 0.827873 1.292033 -0.034044 3 6 0 0.800508 -1.277973 -0.042639 4 6 0 2.043986 -0.674021 -0.637153 5 1 0 2.841808 1.255262 -1.090598 6 6 0 -0.420116 0.766386 -0.837042 7 1 0 -0.441760 1.135193 -1.871451 8 6 0 -0.424501 -0.776536 -0.819209 9 1 0 -0.447155 -1.169159 -1.843552 10 1 0 0.808157 -2.372403 -0.073836 11 1 0 0.868799 2.385630 -0.042837 12 6 0 0.673883 -0.780868 1.424073 13 1 0 -0.236337 -1.186062 1.872174 14 1 0 1.517340 -1.162398 2.007074 15 6 0 0.667885 0.779704 1.426834 16 1 0 -0.264529 1.172079 1.837801 17 1 0 1.478957 1.171500 2.046637 18 6 0 -2.347504 0.008658 0.232461 19 1 0 -2.400711 0.018956 1.333771 20 8 0 -1.651974 -1.144384 -0.197728 21 8 0 -1.655453 1.149706 -0.230146 22 1 0 -3.370814 0.000065 -0.170923 23 1 0 2.815348 -1.282310 -1.100756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418605 1.1786407 1.0760595 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.5271340744 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= 225 RedAO= T EigKep= 6.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.003151 0.007396 0.003211 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.599156568 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001596062 0.002646639 -0.008312083 2 6 -0.007322505 0.002764856 0.002590717 3 6 0.000276818 -0.014104916 0.008519446 4 6 -0.001736736 -0.001599154 -0.007273930 5 1 0.001507403 0.000577166 0.002847532 6 6 0.001750700 0.005542581 0.001306776 7 1 0.005220092 0.002604237 0.003116027 8 6 -0.003413809 0.004366242 -0.006083509 9 1 0.003225161 -0.002241319 0.001724803 10 1 0.001742627 -0.000064647 0.000953920 11 1 -0.001843576 -0.000608459 -0.001807225 12 6 0.002742843 0.004164136 0.001019997 13 1 -0.000608220 -0.000010508 -0.000551533 14 1 -0.000225322 -0.000406865 -0.000622962 15 6 0.000201117 -0.003601437 0.000233223 16 1 -0.000755821 0.000433632 0.000188858 17 1 0.000602619 0.000224348 -0.000900078 18 6 0.002274747 -0.000937334 0.001686410 19 1 0.000338929 0.000444174 -0.000137039 20 8 -0.003292105 -0.001430368 0.000652120 21 8 -0.000773054 0.001610373 -0.000355115 22 1 0.000696670 0.000149268 -0.001400909 23 1 0.000987486 -0.000522646 0.002604553 ------------------------------------------------------------------- Cartesian Forces: Max 0.014104916 RMS 0.003280136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008590337 RMS 0.001693792 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.49D-03 DEPred=-1.06D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.4638D+00 1.7240D+00 Trust test= 8.92D-01 RLast= 5.75D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01137 0.01732 0.02068 0.02090 Eigenvalues --- 0.02397 0.02797 0.03502 0.03739 0.04338 Eigenvalues --- 0.04540 0.04939 0.05035 0.05353 0.05462 Eigenvalues --- 0.05876 0.06172 0.06303 0.07081 0.07349 Eigenvalues --- 0.07776 0.07800 0.07864 0.07944 0.08981 Eigenvalues --- 0.09104 0.09652 0.09895 0.10806 0.11296 Eigenvalues --- 0.11822 0.12275 0.12688 0.15698 0.15970 Eigenvalues --- 0.16440 0.19450 0.20619 0.22572 0.26391 Eigenvalues --- 0.28678 0.29338 0.30427 0.32428 0.32490 Eigenvalues --- 0.32553 0.32732 0.33839 0.33888 0.33997 Eigenvalues --- 0.34683 0.34830 0.35298 0.35379 0.36606 Eigenvalues --- 0.36962 0.37191 0.38052 0.41352 0.41605 Eigenvalues --- 0.44076 0.45317 0.50657 RFO step: Lambda=-3.32402475D-03 EMin= 6.48961113D-03 Quartic linear search produced a step of -0.05627. Iteration 1 RMS(Cart)= 0.02262444 RMS(Int)= 0.00037926 Iteration 2 RMS(Cart)= 0.00038504 RMS(Int)= 0.00016490 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84509 0.00299 -0.00226 0.01122 0.00898 2.85407 R2 2.52332 0.00475 0.00212 0.00419 0.00650 2.52982 R3 2.05266 0.00003 0.00003 0.00001 0.00004 2.05270 R4 2.97510 -0.00859 0.00903 -0.02763 -0.01867 2.95642 R5 2.06811 -0.00075 -0.00023 -0.00164 -0.00187 2.06625 R6 2.94109 0.00095 -0.00304 0.00809 0.00507 2.94616 R7 2.84367 0.00237 -0.00212 0.01049 0.00852 2.85219 R8 2.90007 0.00542 0.01443 0.01400 0.02844 2.92850 R9 2.06907 -0.00006 -0.00036 0.00021 -0.00015 2.06891 R10 2.93632 0.00061 -0.00291 0.01165 0.00864 2.94496 R11 2.05272 -0.00021 0.00006 -0.00057 -0.00051 2.05221 R12 2.07568 -0.00236 -0.00069 -0.00502 -0.00572 2.06996 R13 2.91591 0.00677 -0.00417 0.02625 0.02197 2.93787 R14 2.69994 -0.00040 -0.00234 0.00732 0.00496 2.70490 R15 2.07349 -0.00106 -0.00043 -0.00325 -0.00368 2.06981 R16 2.69128 0.00192 -0.00235 0.01469 0.01234 2.70361 R17 2.06446 0.00026 0.00071 -0.00247 -0.00176 2.06270 R18 2.06739 -0.00033 -0.00009 0.00021 0.00013 2.06752 R19 2.94908 0.00005 -0.00080 -0.00660 -0.00750 2.94158 R20 2.06339 0.00087 0.00097 -0.00187 -0.00090 2.06250 R21 2.06620 0.00008 0.00003 0.00073 0.00076 2.06696 R22 2.08369 -0.00012 -0.00028 -0.00003 -0.00031 2.08338 R23 2.67136 -0.00056 0.00003 -0.00034 -0.00028 2.67108 R24 2.66909 -0.00046 0.00011 0.00024 0.00037 2.66945 R25 2.07866 -0.00021 0.00009 -0.00124 -0.00115 2.07751 A1 1.99595 0.00038 0.00013 0.00453 0.00435 2.00030 A2 2.12707 -0.00074 -0.00020 -0.00061 -0.00167 2.12540 A3 2.15562 0.00058 -0.00053 0.00282 0.00144 2.15706 A4 1.88377 -0.00150 -0.00158 -0.02262 -0.02431 1.85946 A5 1.96599 0.00060 0.00104 0.00557 0.00656 1.97254 A6 1.89195 -0.00045 0.00265 0.00133 0.00421 1.89616 A7 1.93819 -0.00182 -0.00341 -0.00610 -0.00961 1.92858 A8 1.86227 0.00230 -0.00079 0.02033 0.01955 1.88182 A9 1.91806 0.00096 0.00179 0.00219 0.00403 1.92210 A10 1.90557 -0.00441 -0.00282 -0.03739 -0.04013 1.86544 A11 1.96508 0.00030 0.00252 -0.00244 0.00052 1.96560 A12 1.88795 0.00085 0.00207 0.00041 0.00265 1.89060 A13 1.89416 0.00288 -0.00327 0.03328 0.02987 1.92403 A14 1.88396 0.00027 -0.00144 0.01204 0.01029 1.89425 A15 1.92543 0.00002 0.00235 -0.00593 -0.00372 1.92171 A16 1.99100 -0.00027 0.00042 0.00455 0.00498 1.99598 A17 2.15906 0.00076 -0.00069 0.00219 0.00079 2.15985 A18 2.13017 -0.00033 -0.00025 -0.00208 -0.00303 2.12714 A19 1.96476 -0.00390 -0.00399 -0.04107 -0.04483 1.91992 A20 1.90733 0.00083 -0.00008 -0.00203 -0.00228 1.90505 A21 1.95968 0.00047 -0.00059 0.00950 0.00896 1.96864 A22 1.92471 0.00285 0.00294 0.02973 0.03253 1.95724 A23 1.86806 0.00075 0.00122 0.00697 0.00795 1.87601 A24 1.83476 -0.00070 0.00080 0.00078 0.00160 1.83636 A25 1.90742 -0.00022 -0.00053 0.00773 0.00709 1.91451 A26 1.95192 -0.00249 -0.00459 -0.02458 -0.02925 1.92268 A27 1.96359 0.00081 -0.00106 0.00818 0.00721 1.97080 A28 1.92524 0.00260 0.00367 0.01656 0.02041 1.94565 A29 1.83979 -0.00094 0.00116 -0.00719 -0.00602 1.83377 A30 1.87253 0.00044 0.00162 0.00077 0.00253 1.87506 A31 1.91391 0.00000 -0.00111 -0.00543 -0.00650 1.90741 A32 1.90564 -0.00109 0.00035 -0.00583 -0.00545 1.90019 A33 1.89853 0.00065 0.00109 0.00658 0.00752 1.90605 A34 1.86965 0.00031 -0.00062 0.00409 0.00343 1.87308 A35 1.94654 -0.00069 0.00045 -0.00564 -0.00519 1.94136 A36 1.92918 0.00078 -0.00022 0.00596 0.00585 1.93502 A37 1.90406 0.00176 0.00054 0.00669 0.00722 1.91127 A38 1.89946 -0.00096 -0.00092 0.00018 -0.00073 1.89872 A39 1.91546 -0.00077 0.00046 -0.01125 -0.01080 1.90465 A40 1.94260 -0.00022 0.00062 -0.00123 -0.00068 1.94192 A41 1.93530 -0.00040 -0.00018 0.00055 0.00047 1.93576 A42 1.86641 0.00052 -0.00055 0.00470 0.00413 1.87054 A43 1.91273 -0.00014 0.00061 0.00347 0.00406 1.91679 A44 1.92115 -0.00098 0.00017 -0.00203 -0.00188 1.91927 A45 1.89807 0.00095 0.00003 0.00813 0.00815 1.90622 A46 1.89463 0.00239 -0.00032 0.00991 0.00958 1.90421 A47 1.91745 -0.00092 -0.00017 -0.00775 -0.00790 1.90955 A48 1.91987 -0.00132 -0.00032 -0.01181 -0.01213 1.90774 A49 1.92430 -0.00079 -0.00086 -0.00140 -0.00230 1.92200 A50 1.92413 0.00006 -0.00066 -0.00339 -0.00410 1.92004 D1 -0.99193 -0.00329 -0.00272 -0.02627 -0.02902 -1.02096 D2 -3.13797 -0.00032 0.00197 -0.00620 -0.00424 3.14098 D3 1.01890 -0.00161 -0.00316 -0.01351 -0.01668 1.00222 D4 2.05062 -0.00090 -0.00733 0.04703 0.03966 2.09029 D5 -0.09542 0.00207 -0.00264 0.06709 0.06445 -0.03097 D6 -2.22174 0.00078 -0.00777 0.05978 0.05201 -2.16973 D7 -0.00848 -0.00059 0.00022 0.00297 0.00324 -0.00524 D8 3.05186 0.00168 -0.00451 0.06675 0.06239 3.11425 D9 -3.04920 -0.00294 0.00488 -0.07146 -0.06666 -3.11586 D10 0.01115 -0.00067 0.00015 -0.00768 -0.00751 0.00364 D11 -1.18318 0.00025 0.00038 0.00264 0.00283 -1.18036 D12 0.96168 0.00182 0.00137 0.01113 0.01235 0.97403 D13 2.99037 0.00176 0.00195 0.01643 0.01821 3.00858 D14 0.97973 -0.00120 -0.00137 -0.00976 -0.01111 0.96862 D15 3.12459 0.00037 -0.00038 -0.00127 -0.00159 3.12301 D16 -1.12990 0.00031 0.00021 0.00403 0.00428 -1.12562 D17 3.06973 0.00035 -0.00151 0.00193 0.00033 3.07006 D18 -1.06859 0.00192 -0.00052 0.01042 0.00985 -1.05875 D19 0.96010 0.00186 0.00006 0.01573 0.01571 0.97581 D20 -0.94372 0.00079 0.00275 0.00957 0.01217 -0.93154 D21 -3.06634 0.00057 0.00223 0.00686 0.00901 -3.05733 D22 1.17989 0.00093 0.00317 0.00743 0.01050 1.19039 D23 1.08109 0.00000 0.00178 -0.00562 -0.00396 1.07713 D24 -1.04153 -0.00022 0.00127 -0.00834 -0.00712 -1.04865 D25 -3.07849 0.00014 0.00220 -0.00777 -0.00563 -3.08412 D26 -3.09914 -0.00028 -0.00180 0.00040 -0.00141 -3.10055 D27 1.06142 -0.00050 -0.00231 -0.00232 -0.00457 1.05685 D28 -0.97553 -0.00014 -0.00138 -0.00175 -0.00308 -0.97861 D29 1.02533 0.00022 0.00088 0.00485 0.00572 1.03105 D30 -2.03652 -0.00206 0.00557 -0.05797 -0.05238 -2.08890 D31 3.13031 0.00101 -0.00360 0.01954 0.01617 -3.13671 D32 0.06846 -0.00127 0.00109 -0.04327 -0.04194 0.02652 D33 -1.02062 0.00183 0.00304 0.01075 0.01366 -1.00696 D34 2.20071 -0.00045 0.00773 -0.05206 -0.04444 2.15627 D35 -0.95248 -0.00156 -0.00114 -0.01364 -0.01489 -0.96737 D36 1.18443 -0.00008 0.00012 -0.00370 -0.00380 1.18063 D37 -2.98979 -0.00073 -0.00161 -0.01461 -0.01637 -3.00616 D38 -3.10031 -0.00098 -0.00067 -0.00830 -0.00864 -3.10895 D39 -0.96340 0.00049 0.00060 0.00164 0.00244 -0.96095 D40 1.14557 -0.00016 -0.00113 -0.00927 -0.01013 1.13544 D41 1.09600 -0.00279 -0.00093 -0.02678 -0.02777 1.06823 D42 -3.05027 -0.00131 0.00033 -0.01684 -0.01669 -3.06696 D43 -0.94131 -0.00196 -0.00140 -0.02775 -0.02926 -0.97056 D44 3.11729 -0.00159 -0.00180 -0.01742 -0.01922 3.09807 D45 -1.12235 -0.00185 -0.00298 -0.01898 -0.02190 -1.14425 D46 0.98429 -0.00115 -0.00235 -0.01124 -0.01351 0.97078 D47 1.05747 0.00302 0.00124 0.02006 0.02126 1.07872 D48 3.10101 0.00276 0.00006 0.01850 0.01857 3.11959 D49 -1.07553 0.00345 0.00069 0.02623 0.02697 -1.04857 D50 -1.00952 -0.00064 0.00476 -0.02398 -0.01920 -1.02872 D51 1.03403 -0.00090 0.00359 -0.02553 -0.02188 1.01215 D52 3.14067 -0.00020 0.00422 -0.01780 -0.01349 3.12718 D53 -0.01464 0.00029 0.00035 0.00639 0.00671 -0.00792 D54 -2.16745 0.00184 0.00412 0.02107 0.02515 -2.14230 D55 2.09966 0.00059 -0.00053 0.01608 0.01558 2.11523 D56 2.15391 -0.00215 -0.00280 -0.02676 -0.02976 2.12414 D57 0.00109 -0.00060 0.00096 -0.01208 -0.01133 -0.01023 D58 -2.01498 -0.00185 -0.00368 -0.01707 -0.02090 -2.03588 D59 -2.12138 -0.00031 0.00064 -0.00422 -0.00359 -2.12497 D60 2.00900 0.00124 0.00441 0.01047 0.01484 2.02384 D61 -0.00708 -0.00001 -0.00024 0.00547 0.00527 -0.00181 D62 -1.99822 -0.00095 -0.00045 -0.00165 -0.00205 -2.00027 D63 2.12054 0.00313 0.00408 0.03904 0.04304 2.16357 D64 0.07370 -0.00013 -0.00037 0.00144 0.00101 0.07470 D65 2.01538 -0.00025 0.00025 -0.00127 -0.00108 2.01430 D66 -0.06188 0.00017 0.00076 -0.01060 -0.00982 -0.07171 D67 -2.11389 -0.00256 -0.00504 -0.02644 -0.03151 -2.14539 D68 -0.02547 0.00059 -0.00042 0.00144 0.00098 -0.02449 D69 2.07078 0.00041 -0.00083 0.00525 0.00436 2.07514 D70 -2.13701 0.00065 -0.00124 0.01071 0.00942 -2.12759 D71 -2.13856 0.00059 -0.00006 0.00742 0.00740 -2.13116 D72 -0.04231 0.00041 -0.00046 0.01123 0.01078 -0.03153 D73 2.03309 0.00065 -0.00087 0.01670 0.01584 2.04892 D74 2.06661 0.00014 0.00057 0.00202 0.00262 2.06923 D75 -2.12032 -0.00004 0.00017 0.00583 0.00600 -2.11433 D76 -0.04492 0.00020 -0.00024 0.01130 0.01105 -0.03387 D77 -1.98900 -0.00025 -0.00145 0.00716 0.00570 -1.98331 D78 0.10973 -0.00007 -0.00107 0.01278 0.01175 0.12149 D79 2.20973 -0.00077 -0.00176 -0.00020 -0.00194 2.20779 D80 1.97889 0.00071 0.00156 0.00024 0.00181 1.98069 D81 -0.11461 0.00000 0.00090 -0.00888 -0.00797 -0.12258 D82 -2.21311 0.00044 0.00150 0.00158 0.00310 -2.21001 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.082515 0.001800 NO RMS Displacement 0.022620 0.001200 NO Predicted change in Energy=-1.771751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945978 0.473772 -0.814323 2 6 0 0.815206 1.212434 -0.138484 3 6 0 0.607805 -1.368601 -0.071314 4 6 0 1.837704 -0.860203 -0.783286 5 1 0 2.758783 0.999437 -1.307217 6 6 0 -0.499770 0.773366 -0.863486 7 1 0 -0.506193 1.153651 -1.890712 8 6 0 -0.617935 -0.775920 -0.811484 9 1 0 -0.696784 -1.206030 -1.815705 10 1 0 0.550327 -2.461839 -0.058559 11 1 0 0.930029 2.299062 -0.178545 12 6 0 0.621512 -0.815828 1.385695 13 1 0 -0.284634 -1.137919 1.902031 14 1 0 1.472339 -1.248527 1.920380 15 6 0 0.724610 0.736798 1.343465 16 1 0 -0.144379 1.204029 1.810115 17 1 0 1.608467 1.084264 1.886089 18 6 0 -2.431291 0.182260 0.297500 19 1 0 -2.438732 0.219491 1.399326 20 8 0 -1.853452 -1.032259 -0.137194 21 8 0 -1.679395 1.262019 -0.216547 22 1 0 -3.463898 0.249051 -0.073822 23 1 0 2.553240 -1.534500 -1.244471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510306 0.000000 3 C 2.395226 2.590226 0.000000 4 C 1.338721 2.399394 1.509312 0.000000 5 H 1.086242 2.277893 3.429544 2.140363 0.000000 6 C 2.464519 1.564472 2.538165 2.852851 3.296388 7 H 2.762968 2.195417 3.303476 3.282659 3.320289 8 C 2.852261 2.541727 1.549697 2.457247 3.847061 9 H 3.287658 3.308800 2.184326 2.758462 4.130810 10 H 3.337189 3.684675 1.094822 2.178945 4.291486 11 H 2.183586 1.093412 3.683351 3.342235 2.511428 12 C 2.873561 2.544501 1.558404 2.487080 3.887788 13 H 3.866750 3.301138 2.178016 3.434002 4.912225 14 H 3.266381 3.275221 2.174554 2.755739 4.138317 15 C 2.493385 1.559041 2.539281 2.883133 3.351560 16 H 3.433736 2.172075 3.274749 3.862050 4.264736 17 H 2.789057 2.178207 3.293827 3.310447 3.395236 18 C 4.525662 3.433815 3.431807 4.525389 5.493612 19 H 4.918392 3.733485 3.737138 4.921121 5.911671 20 O 4.142740 3.487174 2.485005 3.751222 5.173921 21 O 3.757925 2.496315 3.488916 4.146685 4.577765 22 H 5.464943 4.386687 4.381275 5.462670 6.387966 23 H 2.141716 3.433601 2.277837 1.085984 2.543034 6 7 8 9 10 6 C 0.000000 7 H 1.095377 0.000000 8 C 1.554656 2.213699 0.000000 9 H 2.205344 2.368554 1.095295 0.000000 10 H 3.495305 4.188649 2.184961 2.493973 0.000000 11 H 2.200277 2.511217 3.500331 4.196723 4.777525 12 C 2.973488 3.985651 2.522979 3.484125 2.190956 13 H 3.368587 4.436809 2.757770 3.741132 2.508752 14 H 3.965750 4.920312 3.472130 4.320328 2.497685 15 C 2.524099 3.485475 2.955427 3.971812 3.496759 16 H 2.731285 3.718812 3.319222 4.388634 4.172906 17 H 3.478719 4.329068 3.961572 4.925740 4.180449 18 C 2.329822 3.072113 2.331569 3.066187 4.001010 19 H 3.030952 3.928321 3.032132 3.924655 4.271935 20 O 2.370704 3.109362 1.430691 2.045844 2.797863 21 O 1.431373 2.047186 2.373572 3.100661 4.343241 22 H 3.111998 3.587117 3.113553 3.578874 4.843879 23 H 3.846071 4.123580 3.289267 3.316151 2.505595 11 12 13 14 15 11 H 0.000000 12 C 3.499224 0.000000 13 H 4.197266 1.091534 0.000000 14 H 4.157520 1.094085 1.760547 0.000000 15 C 2.190749 1.556618 2.201166 2.198510 0.000000 16 H 2.511616 2.201488 2.347944 2.939553 1.091425 17 H 2.489725 2.198823 2.919278 2.337011 1.093791 18 C 4.000743 3.391159 2.987562 4.463095 3.370647 19 H 4.261788 3.230661 2.595267 4.209875 3.205847 20 O 4.341333 2.914014 2.575032 3.916793 3.459525 21 O 2.808201 3.489815 3.491910 4.561001 2.913543 22 H 4.849753 4.467073 3.991917 5.530463 4.448617 23 H 4.297349 3.341532 4.255736 3.356548 3.898730 16 17 18 19 20 16 H 0.000000 17 H 1.758575 0.000000 18 C 2.926086 4.433607 0.000000 19 H 2.530241 4.167084 1.102479 0.000000 20 O 3.422561 4.534118 1.413475 2.066475 0.000000 21 O 2.543029 3.906752 1.412613 2.067487 2.302239 22 H 3.934515 5.501611 1.099372 1.794994 2.058958 23 H 4.909907 4.189383 5.492767 5.914891 4.571351 21 22 23 21 O 0.000000 22 H 2.056922 0.000000 23 H 5.176132 6.384154 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 2.026014 0.680270 -0.665499 2 6 0 0.810093 1.299887 -0.018480 3 6 0 0.814733 -1.290215 -0.043332 4 6 0 2.027493 -0.658348 -0.682066 5 1 0 2.812720 1.287579 -1.103897 6 6 0 -0.431821 0.781290 -0.816151 7 1 0 -0.425926 1.196107 -1.829927 8 6 0 -0.423233 -0.773339 -0.819116 9 1 0 -0.423236 -1.172427 -1.839116 10 1 0 0.847607 -2.384262 -0.068150 11 1 0 0.836027 2.392991 -0.018532 12 6 0 0.720393 -0.790368 1.429717 13 1 0 -0.177127 -1.203341 1.893784 14 1 0 1.580580 -1.171108 1.988409 15 6 0 0.696108 0.766014 1.441861 16 1 0 -0.227742 1.144034 1.883235 17 1 0 1.524157 1.164759 2.034917 18 6 0 -2.355444 -0.006066 0.236378 19 1 0 -2.412942 -0.008802 1.337354 20 8 0 -1.660877 -1.153260 -0.210204 21 8 0 -1.674421 1.148938 -0.208197 22 1 0 -3.373249 -0.010401 -0.179160 23 1 0 2.815495 -1.255303 -1.131576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176382 1.1717376 1.0708913 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5187520385 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= 225 RedAO= T EigKep= 6.88D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005043 -0.005101 -0.003103 Ang= -0.90 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=329173426. 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) = -500.601076922 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209664 0.000544518 -0.002689222 2 6 -0.005317185 -0.001228435 0.002137334 3 6 -0.001349530 -0.002973652 0.004321131 4 6 0.000030543 0.000717932 -0.002154182 5 1 0.000487978 0.000223539 0.001091963 6 6 0.001884723 0.002001414 0.004172710 7 1 0.001120003 -0.000610483 0.000361251 8 6 -0.003129276 0.001670069 -0.000120189 9 1 0.001288402 -0.000314024 0.000218297 10 1 -0.000506332 0.000780196 -0.000833813 11 1 -0.000580955 -0.000167155 -0.001309762 12 6 0.001761116 0.002456031 -0.002532954 13 1 -0.001216073 -0.000672393 0.000118706 14 1 -0.000407661 -0.000104140 -0.000191974 15 6 0.001876211 -0.001974647 -0.002073267 16 1 -0.001077349 0.000801499 0.000384675 17 1 -0.000035163 0.000137193 -0.000219105 18 6 0.000252716 -0.000413505 0.000832891 19 1 0.000115169 0.000076489 -0.000186505 20 8 0.001651857 0.000437272 -0.000750322 21 8 0.002676771 -0.001094713 -0.001577036 22 1 -0.000213349 -0.000108531 0.000021343 23 1 0.000477720 -0.000184473 0.000978027 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317185 RMS 0.001572884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005203481 RMS 0.000691917 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.92D-03 DEPred=-1.77D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.8994D+00 6.7467D-01 Trust test= 1.08D+00 RLast= 2.25D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01129 0.01736 0.01876 0.02063 Eigenvalues --- 0.02381 0.02791 0.03468 0.03748 0.04325 Eigenvalues --- 0.04491 0.04907 0.05035 0.05340 0.05479 Eigenvalues --- 0.05824 0.06198 0.06436 0.07108 0.07533 Eigenvalues --- 0.07790 0.07885 0.07913 0.08129 0.08963 Eigenvalues --- 0.09018 0.09676 0.09950 0.10760 0.11269 Eigenvalues --- 0.11882 0.12304 0.12397 0.15957 0.15984 Eigenvalues --- 0.16784 0.19494 0.20421 0.22577 0.26664 Eigenvalues --- 0.28246 0.29027 0.30761 0.32262 0.32452 Eigenvalues --- 0.32492 0.32740 0.33796 0.33899 0.34002 Eigenvalues --- 0.34713 0.34809 0.35298 0.35380 0.36630 Eigenvalues --- 0.36957 0.37186 0.37986 0.41347 0.42898 Eigenvalues --- 0.43913 0.44331 0.50677 RFO step: Lambda=-4.32174896D-04 EMin= 6.37874757D-03 Quartic linear search produced a step of 0.16530. Iteration 1 RMS(Cart)= 0.00864908 RMS(Int)= 0.00009927 Iteration 2 RMS(Cart)= 0.00007831 RMS(Int)= 0.00006334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 0.00087 0.00148 0.00259 0.00409 2.85816 R2 2.52982 0.00028 0.00107 0.00126 0.00241 2.53222 R3 2.05270 -0.00002 0.00001 -0.00011 -0.00011 2.05259 R4 2.95642 -0.00520 -0.00309 -0.01928 -0.02238 2.93404 R5 2.06625 -0.00018 -0.00031 -0.00038 -0.00069 2.06556 R6 2.94616 -0.00196 0.00084 -0.00746 -0.00663 2.93953 R7 2.85219 0.00138 0.00141 0.00538 0.00683 2.85902 R8 2.92850 -0.00085 0.00470 -0.00822 -0.00353 2.92497 R9 2.06891 -0.00076 -0.00003 -0.00243 -0.00245 2.06646 R10 2.94496 -0.00209 0.00143 -0.00613 -0.00471 2.94025 R11 2.05221 0.00001 -0.00008 0.00007 -0.00002 2.05219 R12 2.06996 -0.00056 -0.00095 -0.00111 -0.00205 2.06791 R13 2.93787 -0.00040 0.00363 -0.00223 0.00138 2.93925 R14 2.70490 -0.00285 0.00082 -0.00699 -0.00617 2.69874 R15 2.06981 -0.00017 -0.00061 -0.00030 -0.00091 2.06890 R16 2.70361 -0.00196 0.00204 -0.00462 -0.00257 2.70104 R17 2.06270 0.00126 -0.00029 0.00412 0.00383 2.06653 R18 2.06752 -0.00037 0.00002 -0.00135 -0.00133 2.06619 R19 2.94158 -0.00102 -0.00124 -0.00539 -0.00666 2.93493 R20 2.06250 0.00137 -0.00015 0.00433 0.00418 2.06667 R21 2.06696 -0.00009 0.00013 -0.00046 -0.00034 2.06663 R22 2.08338 -0.00019 -0.00005 -0.00061 -0.00066 2.08272 R23 2.67108 -0.00061 -0.00005 -0.00111 -0.00117 2.66991 R24 2.66945 0.00012 0.00006 0.00126 0.00131 2.67076 R25 2.07751 0.00019 -0.00019 0.00064 0.00045 2.07796 A1 2.00030 -0.00040 0.00072 -0.00369 -0.00309 1.99721 A2 2.12540 -0.00007 -0.00028 0.00052 -0.00016 2.12524 A3 2.15706 0.00049 0.00024 0.00384 0.00367 2.16073 A4 1.85946 0.00014 -0.00402 0.00046 -0.00356 1.85590 A5 1.97254 -0.00042 0.00108 -0.00393 -0.00292 1.96962 A6 1.89616 0.00015 0.00070 -0.00247 -0.00173 1.89443 A7 1.92858 -0.00042 -0.00159 -0.00406 -0.00571 1.92286 A8 1.88182 -0.00007 0.00323 0.00435 0.00757 1.88940 A9 1.92210 0.00061 0.00067 0.00585 0.00653 1.92863 A10 1.86544 -0.00043 -0.00663 -0.00005 -0.00665 1.85879 A11 1.96560 0.00003 0.00009 0.00170 0.00180 1.96741 A12 1.89060 0.00007 0.00044 -0.00200 -0.00157 1.88903 A13 1.92403 0.00022 0.00494 -0.00389 0.00102 1.92506 A14 1.89425 -0.00057 0.00170 -0.00198 -0.00034 1.89392 A15 1.92171 0.00062 -0.00061 0.00592 0.00526 1.92697 A16 1.99598 -0.00026 0.00082 0.00063 0.00144 1.99742 A17 2.15985 0.00031 0.00013 0.00105 0.00087 2.16072 A18 2.12714 -0.00004 -0.00050 -0.00130 -0.00211 2.12503 A19 1.91992 -0.00063 -0.00741 -0.00088 -0.00825 1.91168 A20 1.90505 0.00111 -0.00038 0.00593 0.00551 1.91056 A21 1.96864 -0.00049 0.00148 0.00049 0.00198 1.97062 A22 1.95724 -0.00031 0.00538 -0.00941 -0.00404 1.95320 A23 1.87601 0.00058 0.00131 0.00488 0.00614 1.88215 A24 1.83636 -0.00027 0.00026 -0.00131 -0.00107 1.83529 A25 1.91451 -0.00043 0.00117 -0.00308 -0.00193 1.91258 A26 1.92268 -0.00034 -0.00483 -0.00049 -0.00531 1.91737 A27 1.97080 -0.00049 0.00119 -0.00298 -0.00178 1.96903 A28 1.94565 0.00043 0.00337 -0.00117 0.00220 1.94785 A29 1.83377 0.00048 -0.00100 0.00222 0.00122 1.83499 A30 1.87506 0.00041 0.00042 0.00570 0.00610 1.88116 A31 1.90741 -0.00043 -0.00107 -0.00704 -0.00810 1.89931 A32 1.90019 -0.00027 -0.00090 -0.00027 -0.00118 1.89900 A33 1.90605 0.00044 0.00124 0.00375 0.00494 1.91100 A34 1.87308 0.00009 0.00057 -0.00031 0.00023 1.87332 A35 1.94136 -0.00006 -0.00086 0.00210 0.00126 1.94262 A36 1.93502 0.00021 0.00097 0.00149 0.00249 1.93751 A37 1.91127 0.00022 0.00119 -0.00124 -0.00011 1.91117 A38 1.89872 -0.00039 -0.00012 -0.00390 -0.00401 1.89471 A39 1.90465 -0.00006 -0.00179 0.00051 -0.00126 1.90340 A40 1.94192 -0.00007 -0.00011 0.00129 0.00118 1.94310 A41 1.93576 0.00024 0.00008 0.00323 0.00334 1.93910 A42 1.87054 0.00005 0.00068 0.00001 0.00067 1.87121 A43 1.91679 0.00029 0.00067 0.00030 0.00098 1.91777 A44 1.91927 -0.00002 -0.00031 -0.00060 -0.00091 1.91836 A45 1.90622 0.00000 0.00135 -0.00030 0.00105 1.90727 A46 1.90421 -0.00047 0.00158 -0.00194 -0.00040 1.90381 A47 1.90955 -0.00009 -0.00131 -0.00007 -0.00137 1.90818 A48 1.90774 0.00028 -0.00201 0.00262 0.00064 1.90837 A49 1.92200 -0.00023 -0.00038 -0.00165 -0.00206 1.91994 A50 1.92004 0.00046 -0.00068 0.00095 0.00024 1.92028 D1 -1.02096 -0.00022 -0.00480 -0.00191 -0.00671 -1.02766 D2 3.14098 0.00046 -0.00070 0.00522 0.00454 -3.13767 D3 1.00222 -0.00015 -0.00276 0.00217 -0.00059 1.00163 D4 2.09029 0.00024 0.00656 0.02163 0.02815 2.11844 D5 -0.03097 0.00092 0.01065 0.02876 0.03940 0.00844 D6 -2.16973 0.00031 0.00860 0.02571 0.03427 -2.13545 D7 -0.00524 -0.00002 0.00054 0.00474 0.00529 0.00005 D8 3.11425 0.00036 0.01031 0.02383 0.03420 -3.13473 D9 -3.11586 -0.00048 -0.01102 -0.01921 -0.03030 3.13703 D10 0.00364 -0.00010 -0.00124 -0.00013 -0.00138 0.00225 D11 -1.18036 0.00055 0.00047 0.00904 0.00948 -1.17088 D12 0.97403 0.00049 0.00204 0.00065 0.00267 0.97670 D13 3.00858 0.00057 0.00301 0.00312 0.00611 3.01469 D14 0.96862 -0.00012 -0.00184 0.00210 0.00029 0.96891 D15 3.12301 -0.00018 -0.00026 -0.00630 -0.00652 3.11649 D16 -1.12562 -0.00010 0.00071 -0.00382 -0.00308 -1.12871 D17 3.07006 0.00034 0.00005 0.00954 0.00958 3.07964 D18 -1.05875 0.00027 0.00163 0.00114 0.00278 -1.05597 D19 0.97581 0.00036 0.00260 0.00362 0.00621 0.98202 D20 -0.93154 -0.00041 0.00201 -0.01419 -0.01220 -0.94375 D21 -3.05733 -0.00022 0.00149 -0.01255 -0.01107 -3.06840 D22 1.19039 -0.00002 0.00174 -0.01066 -0.00895 1.18144 D23 1.07713 -0.00020 -0.00065 -0.01264 -0.01331 1.06382 D24 -1.04865 -0.00001 -0.00118 -0.01100 -0.01219 -1.06084 D25 -3.08412 0.00019 -0.00093 -0.00912 -0.01006 -3.09418 D26 -3.10055 -0.00039 -0.00023 -0.01145 -0.01167 -3.11222 D27 1.05685 -0.00020 -0.00076 -0.00981 -0.01054 1.04631 D28 -0.97861 -0.00001 -0.00051 -0.00792 -0.00842 -0.98703 D29 1.03105 -0.00045 0.00095 -0.00384 -0.00289 1.02816 D30 -2.08890 -0.00083 -0.00866 -0.02256 -0.03119 -2.12009 D31 -3.13671 -0.00045 0.00267 -0.00768 -0.00499 3.14149 D32 0.02652 -0.00083 -0.00693 -0.02639 -0.03329 -0.00676 D33 -1.00696 0.00040 0.00226 -0.00049 0.00174 -1.00522 D34 2.15627 0.00003 -0.00735 -0.01921 -0.02656 2.12971 D35 -0.96737 -0.00011 -0.00246 -0.00121 -0.00370 -0.97106 D36 1.18063 -0.00008 -0.00063 -0.00507 -0.00574 1.17489 D37 -3.00616 -0.00012 -0.00271 -0.00013 -0.00287 -3.00902 D38 -3.10895 0.00000 -0.00143 -0.00092 -0.00231 -3.11126 D39 -0.96095 0.00002 0.00040 -0.00479 -0.00435 -0.96530 D40 1.13544 -0.00002 -0.00167 0.00015 -0.00148 1.13396 D41 1.06823 -0.00055 -0.00459 -0.00458 -0.00918 1.05905 D42 -3.06696 -0.00052 -0.00276 -0.00844 -0.01122 -3.07818 D43 -0.97056 -0.00056 -0.00484 -0.00350 -0.00835 -0.97891 D44 3.09807 -0.00022 -0.00318 -0.00815 -0.01133 3.08674 D45 -1.14425 -0.00052 -0.00362 -0.01263 -0.01622 -1.16047 D46 0.97078 -0.00015 -0.00223 -0.00868 -0.01088 0.95990 D47 1.07872 0.00055 0.00351 -0.00599 -0.00249 1.07623 D48 3.11959 0.00026 0.00307 -0.01046 -0.00739 3.11220 D49 -1.04857 0.00062 0.00446 -0.00651 -0.00204 -1.05061 D50 -1.02872 0.00026 -0.00317 -0.00357 -0.00675 -1.03546 D51 1.01215 -0.00003 -0.00362 -0.00805 -0.01164 1.00051 D52 3.12718 0.00033 -0.00223 -0.00410 -0.00630 3.12088 D53 -0.00792 0.00002 0.00111 0.00292 0.00404 -0.00389 D54 -2.14230 0.00046 0.00416 0.00645 0.01062 -2.13168 D55 2.11523 -0.00052 0.00257 -0.00098 0.00160 2.11684 D56 2.12414 -0.00021 -0.00492 -0.00032 -0.00527 2.11888 D57 -0.01023 0.00022 -0.00187 0.00321 0.00131 -0.00892 D58 -2.03588 -0.00075 -0.00345 -0.00421 -0.00771 -2.04359 D59 -2.12497 0.00016 -0.00059 -0.00005 -0.00063 -2.12560 D60 2.02384 0.00060 0.00245 0.00349 0.00595 2.02979 D61 -0.00181 -0.00037 0.00087 -0.00394 -0.00306 -0.00488 D62 -2.00027 -0.00049 -0.00034 0.00422 0.00390 -1.99637 D63 2.16357 0.00021 0.00711 0.00167 0.00878 2.17235 D64 0.07470 0.00042 0.00017 0.01084 0.01099 0.08570 D65 2.01430 -0.00029 -0.00018 -0.00827 -0.00847 2.00583 D66 -0.07171 0.00019 -0.00162 -0.00431 -0.00593 -0.07763 D67 -2.14539 -0.00075 -0.00521 -0.00682 -0.01205 -2.15745 D68 -0.02449 0.00019 0.00016 0.01334 0.01351 -0.01098 D69 2.07514 -0.00019 0.00072 0.00848 0.00918 2.08433 D70 -2.12759 -0.00002 0.00156 0.01146 0.01302 -2.11457 D71 -2.13116 0.00048 0.00122 0.01832 0.01956 -2.11160 D72 -0.03153 0.00010 0.00178 0.01345 0.01523 -0.01630 D73 2.04892 0.00026 0.00262 0.01644 0.01906 2.06799 D74 2.06923 0.00027 0.00043 0.01634 0.01679 2.08602 D75 -2.11433 -0.00011 0.00099 0.01148 0.01246 -2.10186 D76 -0.03387 0.00006 0.00183 0.01446 0.01630 -0.01758 D77 -1.98331 0.00012 0.00094 0.01277 0.01371 -1.96960 D78 0.12149 -0.00001 0.00194 0.01101 0.01294 0.13443 D79 2.20779 0.00000 -0.00032 0.01300 0.01266 2.22045 D80 1.98069 -0.00026 0.00030 -0.01518 -0.01489 1.96581 D81 -0.12258 -0.00031 -0.00132 -0.01396 -0.01528 -0.13786 D82 -2.21001 -0.00009 0.00051 -0.01428 -0.01376 -2.22377 Item Value Threshold Converged? Maximum Force 0.005203 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.036824 0.001800 NO RMS Displacement 0.008662 0.001200 NO Predicted change in Energy=-2.547949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937292 0.476782 -0.822610 2 6 0 0.805988 1.211881 -0.138980 3 6 0 0.601730 -1.370769 -0.070833 4 6 0 1.831821 -0.858592 -0.787418 5 1 0 2.760762 1.005673 -1.293750 6 6 0 -0.497811 0.773602 -0.859172 7 1 0 -0.493999 1.152923 -1.885609 8 6 0 -0.619206 -0.776369 -0.813651 9 1 0 -0.687848 -1.205014 -1.818723 10 1 0 0.543781 -2.462691 -0.058898 11 1 0 0.915819 2.298362 -0.186405 12 6 0 0.616413 -0.812347 1.381340 13 1 0 -0.297238 -1.130689 1.891020 14 1 0 1.460062 -1.252639 1.919745 15 6 0 0.729208 0.736096 1.340010 16 1 0 -0.134617 1.210688 1.813938 17 1 0 1.620215 1.080325 1.872549 18 6 0 -2.426398 0.178859 0.300984 19 1 0 -2.422146 0.213566 1.402556 20 8 0 -1.855134 -1.034440 -0.143679 21 8 0 -1.677545 1.259481 -0.217576 22 1 0 -3.462673 0.247248 -0.060400 23 1 0 2.561061 -1.533932 -1.224985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512471 0.000000 3 C 2.400488 2.591611 0.000000 4 C 1.339995 2.399930 1.512926 0.000000 5 H 1.086186 2.279728 3.435756 2.143545 0.000000 6 C 2.453398 1.552628 2.535507 2.845416 3.295604 7 H 2.738304 2.178108 3.295915 3.265219 3.311411 8 C 2.847130 2.537616 1.547829 2.452546 3.851019 9 H 3.272925 3.300676 2.178441 2.744509 4.129847 10 H 3.341502 3.684786 1.093524 2.182413 4.297605 11 H 2.183189 1.093048 3.684363 3.341651 2.510194 12 C 2.874712 2.538663 1.555911 2.486537 3.880661 13 H 3.865343 3.290234 2.171325 3.432340 4.904912 14 H 3.277065 3.277197 2.170965 2.760835 4.137432 15 C 2.490710 1.555531 2.538821 2.878322 3.337151 16 H 3.432610 2.167632 3.280014 3.862105 4.252409 17 H 2.780051 2.174057 3.289667 3.298424 3.366285 18 C 4.515863 3.421845 3.421864 4.515900 5.489392 19 H 4.901566 3.714002 3.718174 4.903238 5.895764 20 O 4.138507 3.482463 2.480847 3.746860 5.176023 21 O 3.747764 2.485232 3.483510 4.138430 4.573963 22 H 5.458322 4.377003 4.374639 5.457391 6.389640 23 H 2.143354 3.434993 2.279839 1.085974 2.548372 6 7 8 9 10 6 C 0.000000 7 H 1.094291 0.000000 8 C 1.555384 2.210643 0.000000 9 H 2.207209 2.366837 1.094814 0.000000 10 H 3.492699 4.181690 2.183088 2.489105 0.000000 11 H 2.185373 2.487350 3.493381 4.184477 4.777269 12 C 2.962536 3.970927 2.519134 3.477885 2.191620 13 H 3.351135 4.417751 2.746716 3.730990 2.506736 14 H 3.957435 4.907729 3.467224 4.311835 2.493758 15 C 2.518607 3.474852 2.957030 3.969074 3.496222 16 H 2.732851 3.717411 3.329782 4.397489 4.178691 17 H 3.470218 4.312647 3.959544 4.916850 4.176382 18 C 2.327903 3.076387 2.328265 3.070963 3.991148 19 H 3.021940 3.925834 3.023597 3.923875 4.253813 20 O 2.371344 3.109914 1.429329 2.048761 2.793185 21 O 1.428110 2.048041 2.370669 3.101113 4.337515 22 H 3.115365 3.600648 3.114561 3.591715 4.836884 23 H 3.849056 4.121773 3.295026 3.319055 2.508341 11 12 13 14 15 11 H 0.000000 12 C 3.496281 0.000000 13 H 4.188746 1.093560 0.000000 14 H 4.164334 1.093380 1.761760 0.000000 15 C 2.192132 1.553096 2.200475 2.196658 0.000000 16 H 2.507554 2.200877 2.348284 2.936354 1.093636 17 H 2.493809 2.197979 2.926696 2.338930 1.093611 18 C 3.987513 3.377626 2.962508 4.446813 3.368670 19 H 4.244194 3.207146 2.561416 4.181959 3.194993 20 O 4.334464 2.912654 2.564431 3.910991 3.466260 21 O 2.793884 3.480122 3.473376 4.552303 2.914184 22 H 4.836749 4.454246 3.965695 5.513979 4.446571 23 H 4.297900 3.330956 4.247583 3.343748 3.884316 16 17 18 19 20 16 H 0.000000 17 H 1.760644 0.000000 18 C 2.933592 4.433682 0.000000 19 H 2.529086 4.160871 1.102127 0.000000 20 O 3.439920 4.540425 1.412857 2.066366 0.000000 21 O 2.551482 3.908446 1.413304 2.067171 2.301972 22 H 3.939203 5.501461 1.099610 1.795571 2.057631 23 H 4.902517 4.161039 5.489716 5.898311 4.574002 21 22 23 21 O 0.000000 22 H 2.058155 0.000000 23 H 5.175308 6.388602 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 2.021202 0.675962 -0.672827 2 6 0 0.805681 1.296909 -0.021288 3 6 0 0.807003 -1.294656 -0.036645 4 6 0 2.022028 -0.664009 -0.680804 5 1 0 2.819252 1.283204 -1.090167 6 6 0 -0.425959 0.780379 -0.813067 7 1 0 -0.407856 1.191703 -1.826949 8 6 0 -0.424183 -0.774998 -0.817613 9 1 0 -0.414186 -1.175106 -1.836647 10 1 0 0.836588 -2.387558 -0.058680 11 1 0 0.829747 2.389635 -0.032455 12 6 0 0.713317 -0.783922 1.430063 13 1 0 -0.193151 -1.189757 1.887761 14 1 0 1.565329 -1.173271 1.993945 15 6 0 0.702917 0.769117 1.438353 16 1 0 -0.216141 1.158413 1.885365 17 1 0 1.539253 1.165357 2.021037 18 6 0 -2.349275 -0.002048 0.239450 19 1 0 -2.395924 -0.002640 1.340590 20 8 0 -1.663421 -1.151425 -0.212987 21 8 0 -1.667829 1.150542 -0.212872 22 1 0 -3.370925 -0.004178 -0.167205 23 1 0 2.821623 -1.265132 -1.103462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0190848 1.1762101 1.0741211 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.2671087937 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= 225 RedAO= T EigKep= 6.81D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001487 0.000115 0.001121 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=329173426. 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) = -500.601382184 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436177 -0.000997353 -0.000317148 2 6 -0.001289556 -0.000595801 0.000794374 3 6 0.000650106 -0.000212634 0.001614015 4 6 0.000431177 0.001023664 -0.000625721 5 1 0.000124222 -0.000031149 0.000347600 6 6 -0.000203523 -0.000171762 0.001765811 7 1 0.000005742 -0.000245096 -0.000475860 8 6 -0.002062355 0.001169273 0.000348394 9 1 0.000353301 -0.000176634 -0.000071722 10 1 -0.000323392 0.000087198 -0.000589352 11 1 -0.000176648 0.000180201 -0.000559182 12 6 0.000172450 0.000076133 -0.000990157 13 1 0.000004402 -0.000134836 0.000138522 14 1 -0.000107123 -0.000109175 0.000330696 15 6 0.000333885 0.000114148 -0.000942648 16 1 0.000060753 0.000044822 0.000258292 17 1 -0.000043170 -0.000022903 0.000086337 18 6 -0.000165776 0.000050262 0.000555699 19 1 -0.000001778 0.000034482 0.000058906 20 8 0.001102580 0.000473537 -0.001174516 21 8 0.000508237 -0.000589476 -0.000925888 22 1 0.000038728 0.000099190 0.000184678 23 1 0.000151565 -0.000066090 0.000188870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062355 RMS 0.000613853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185137 RMS 0.000242666 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.05D-04 DEPred=-2.55D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.8994D+00 3.8586D-01 Trust test= 1.20D+00 RLast= 1.29D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00614 0.01027 0.01744 0.01786 0.02064 Eigenvalues --- 0.02378 0.02793 0.03460 0.03763 0.04269 Eigenvalues --- 0.04397 0.04854 0.05034 0.05344 0.05437 Eigenvalues --- 0.05716 0.06216 0.06432 0.07112 0.07412 Eigenvalues --- 0.07892 0.07901 0.07980 0.08377 0.08901 Eigenvalues --- 0.08954 0.09686 0.09972 0.11092 0.11244 Eigenvalues --- 0.11872 0.12323 0.12476 0.15990 0.16006 Eigenvalues --- 0.16796 0.19502 0.21239 0.22869 0.26814 Eigenvalues --- 0.27441 0.28906 0.30856 0.32106 0.32474 Eigenvalues --- 0.32494 0.32739 0.33540 0.33919 0.34004 Eigenvalues --- 0.34703 0.34863 0.35302 0.35381 0.36632 Eigenvalues --- 0.36956 0.37218 0.38049 0.41422 0.42253 Eigenvalues --- 0.44097 0.44356 0.51182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.31333094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25072 -0.25072 Iteration 1 RMS(Cart)= 0.00587491 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00003544 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85816 0.00062 0.00103 0.00111 0.00215 2.86030 R2 2.53222 -0.00095 0.00060 -0.00217 -0.00155 2.53067 R3 2.05259 -0.00007 -0.00003 -0.00022 -0.00025 2.05235 R4 2.93404 -0.00050 -0.00561 0.00136 -0.00425 2.92979 R5 2.06556 0.00019 -0.00017 0.00062 0.00045 2.06601 R6 2.93953 -0.00060 -0.00166 -0.00165 -0.00332 2.93621 R7 2.85902 0.00050 0.00171 0.00078 0.00250 2.86151 R8 2.92497 0.00074 -0.00089 0.00654 0.00565 2.93062 R9 2.06646 -0.00008 -0.00061 -0.00001 -0.00062 2.06584 R10 2.94025 -0.00061 -0.00118 -0.00180 -0.00298 2.93727 R11 2.05219 0.00007 0.00000 0.00022 0.00022 2.05241 R12 2.06791 0.00036 -0.00051 0.00113 0.00062 2.06853 R13 2.93925 -0.00098 0.00035 -0.00307 -0.00273 2.93652 R14 2.69874 -0.00081 -0.00155 -0.00185 -0.00340 2.69534 R15 2.06890 0.00011 -0.00023 0.00028 0.00005 2.06895 R16 2.70104 -0.00119 -0.00065 -0.00305 -0.00369 2.69735 R17 2.06653 0.00010 0.00096 -0.00001 0.00095 2.06748 R18 2.06619 0.00012 -0.00033 0.00058 0.00024 2.06643 R19 2.93493 -0.00006 -0.00167 0.00070 -0.00098 2.93395 R20 2.06667 0.00008 0.00105 0.00004 0.00108 2.06776 R21 2.06663 0.00000 -0.00009 0.00003 -0.00006 2.06657 R22 2.08272 0.00006 -0.00017 0.00026 0.00009 2.08281 R23 2.66991 0.00008 -0.00029 0.00069 0.00039 2.67030 R24 2.67076 -0.00017 0.00033 -0.00049 -0.00017 2.67059 R25 2.07796 -0.00009 0.00011 -0.00041 -0.00030 2.07767 A1 1.99721 0.00005 -0.00078 0.00044 -0.00036 1.99685 A2 2.12524 -0.00004 -0.00004 -0.00016 -0.00029 2.12495 A3 2.16073 -0.00001 0.00092 -0.00030 0.00054 2.16127 A4 1.85590 0.00030 -0.00089 0.00244 0.00155 1.85744 A5 1.96962 -0.00011 -0.00073 -0.00083 -0.00157 1.96805 A6 1.89443 -0.00023 -0.00043 -0.00253 -0.00296 1.89147 A7 1.92286 -0.00027 -0.00143 -0.00340 -0.00485 1.91801 A8 1.88940 0.00009 0.00190 0.00132 0.00322 1.89262 A9 1.92863 0.00023 0.00164 0.00305 0.00470 1.93332 A10 1.85879 0.00013 -0.00167 0.00060 -0.00106 1.85773 A11 1.96741 -0.00007 0.00045 -0.00004 0.00040 1.96781 A12 1.88903 -0.00003 -0.00039 0.00018 -0.00022 1.88881 A13 1.92506 -0.00014 0.00026 -0.00389 -0.00364 1.92142 A14 1.89392 -0.00012 -0.00008 -0.00085 -0.00094 1.89298 A15 1.92697 0.00022 0.00132 0.00389 0.00521 1.93218 A16 1.99742 -0.00014 0.00036 -0.00057 -0.00021 1.99722 A17 2.16072 0.00010 0.00022 0.00037 0.00052 2.16123 A18 2.12503 0.00004 -0.00053 0.00018 -0.00042 2.12460 A19 1.91168 0.00006 -0.00207 0.00017 -0.00190 1.90977 A20 1.91056 0.00014 0.00138 -0.00046 0.00092 1.91148 A21 1.97062 -0.00003 0.00050 0.00122 0.00173 1.97235 A22 1.95320 -0.00032 -0.00101 -0.00248 -0.00349 1.94972 A23 1.88215 0.00003 0.00154 0.00081 0.00236 1.88451 A24 1.83529 0.00010 -0.00027 0.00071 0.00042 1.83570 A25 1.91258 -0.00008 -0.00048 -0.00001 -0.00050 1.91208 A26 1.91737 -0.00014 -0.00133 -0.00340 -0.00473 1.91264 A27 1.96903 0.00003 -0.00045 0.00163 0.00120 1.97022 A28 1.94785 0.00003 0.00055 0.00099 0.00154 1.94939 A29 1.83499 0.00009 0.00031 -0.00050 -0.00020 1.83479 A30 1.88116 0.00008 0.00153 0.00150 0.00303 1.88419 A31 1.89931 0.00009 -0.00203 0.00054 -0.00149 1.89782 A32 1.89900 0.00006 -0.00030 0.00247 0.00216 1.90116 A33 1.91100 -0.00008 0.00124 -0.00057 0.00066 1.91166 A34 1.87332 -0.00015 0.00006 -0.00287 -0.00282 1.87050 A35 1.94262 -0.00005 0.00032 -0.00009 0.00023 1.94285 A36 1.93751 0.00012 0.00062 0.00057 0.00120 1.93871 A37 1.91117 -0.00001 -0.00003 0.00013 0.00009 1.91125 A38 1.89471 0.00003 -0.00101 0.00263 0.00162 1.89633 A39 1.90340 0.00013 -0.00032 0.00037 0.00006 1.90346 A40 1.94310 -0.00005 0.00030 -0.00028 0.00002 1.94312 A41 1.93910 -0.00001 0.00084 -0.00103 -0.00019 1.93891 A42 1.87121 -0.00008 0.00017 -0.00174 -0.00158 1.86963 A43 1.91777 0.00026 0.00025 0.00181 0.00206 1.91983 A44 1.91836 0.00019 -0.00023 0.00116 0.00094 1.91929 A45 1.90727 -0.00009 0.00026 -0.00031 -0.00005 1.90722 A46 1.90381 -0.00060 -0.00010 -0.00255 -0.00271 1.90110 A47 1.90818 0.00020 -0.00034 0.00103 0.00070 1.90888 A48 1.90837 0.00005 0.00016 -0.00114 -0.00096 1.90741 A49 1.91994 0.00024 -0.00052 0.00056 -0.00002 1.91992 A50 1.92028 0.00013 0.00006 -0.00050 -0.00051 1.91977 D1 -1.02766 0.00012 -0.00168 0.00150 -0.00018 -1.02784 D2 -3.13767 0.00032 0.00114 0.00458 0.00572 -3.13194 D3 1.00163 0.00027 -0.00015 0.00306 0.00291 1.00454 D4 2.11844 0.00005 0.00706 0.00408 0.01113 2.12957 D5 0.00844 0.00025 0.00988 0.00715 0.01703 0.02546 D6 -2.13545 0.00020 0.00859 0.00563 0.01421 -2.12124 D7 0.00005 -0.00014 0.00133 -0.00229 -0.00096 -0.00091 D8 -3.13473 -0.00014 0.00858 0.00072 0.00931 -3.12542 D9 3.13703 -0.00006 -0.00760 -0.00492 -0.01254 3.12449 D10 0.00225 -0.00007 -0.00035 -0.00191 -0.00226 -0.00001 D11 -1.17088 0.00015 0.00238 0.00228 0.00466 -1.16622 D12 0.97670 -0.00011 0.00067 -0.00100 -0.00032 0.97638 D13 3.01469 0.00008 0.00153 0.00033 0.00186 3.01655 D14 0.96891 0.00004 0.00007 0.00081 0.00090 0.96981 D15 3.11649 -0.00022 -0.00163 -0.00247 -0.00408 3.11241 D16 -1.12871 -0.00003 -0.00077 -0.00114 -0.00190 -1.13061 D17 3.07964 0.00022 0.00240 0.00332 0.00572 3.08536 D18 -1.05597 -0.00005 0.00070 0.00004 0.00074 -1.05523 D19 0.98202 0.00015 0.00156 0.00137 0.00292 0.98494 D20 -0.94375 -0.00021 -0.00306 -0.00294 -0.00600 -0.94974 D21 -3.06840 -0.00016 -0.00278 -0.00431 -0.00708 -3.07549 D22 1.18144 -0.00015 -0.00224 -0.00389 -0.00613 1.17531 D23 1.06382 0.00007 -0.00334 -0.00070 -0.00404 1.05978 D24 -1.06084 0.00012 -0.00306 -0.00207 -0.00512 -1.06596 D25 -3.09418 0.00013 -0.00252 -0.00165 -0.00418 -3.09835 D26 -3.11222 -0.00006 -0.00293 -0.00219 -0.00510 -3.11732 D27 1.04631 -0.00001 -0.00264 -0.00356 -0.00619 1.04012 D28 -0.98703 0.00000 -0.00211 -0.00314 -0.00524 -0.99227 D29 1.02816 -0.00020 -0.00073 0.00002 -0.00071 1.02745 D30 -2.12009 -0.00020 -0.00782 -0.00292 -0.01074 -2.13083 D31 3.14149 -0.00033 -0.00125 -0.00443 -0.00567 3.13582 D32 -0.00676 -0.00033 -0.00835 -0.00736 -0.01570 -0.02247 D33 -1.00522 -0.00011 0.00044 0.00061 0.00104 -1.00418 D34 2.12971 -0.00011 -0.00666 -0.00233 -0.00899 2.12072 D35 -0.97106 0.00008 -0.00093 0.00048 -0.00045 -0.97152 D36 1.17489 -0.00003 -0.00144 -0.00052 -0.00195 1.17294 D37 -3.00902 -0.00001 -0.00072 0.00011 -0.00061 -3.00963 D38 -3.11126 0.00016 -0.00058 0.00244 0.00185 -3.10941 D39 -0.96530 0.00005 -0.00109 0.00144 0.00035 -0.96495 D40 1.13396 0.00008 -0.00037 0.00206 0.00170 1.13566 D41 1.05905 0.00005 -0.00230 0.00058 -0.00172 1.05732 D42 -3.07818 -0.00006 -0.00281 -0.00041 -0.00322 -3.08141 D43 -0.97891 -0.00003 -0.00209 0.00021 -0.00188 -0.98079 D44 3.08674 0.00010 -0.00284 -0.00101 -0.00385 3.08289 D45 -1.16047 0.00001 -0.00407 -0.00278 -0.00684 -1.16732 D46 0.95990 0.00015 -0.00273 -0.00089 -0.00361 0.95629 D47 1.07623 0.00002 -0.00062 -0.00137 -0.00200 1.07423 D48 3.11220 -0.00007 -0.00185 -0.00314 -0.00499 3.10721 D49 -1.05061 0.00007 -0.00051 -0.00125 -0.00176 -1.05237 D50 -1.03546 0.00014 -0.00169 0.00157 -0.00012 -1.03558 D51 1.00051 0.00005 -0.00292 -0.00019 -0.00311 0.99740 D52 3.12088 0.00019 -0.00158 0.00169 0.00012 3.12100 D53 -0.00389 -0.00003 0.00101 -0.00005 0.00096 -0.00292 D54 -2.13168 0.00019 0.00266 0.00359 0.00626 -2.12543 D55 2.11684 0.00003 0.00040 0.00159 0.00200 2.11884 D56 2.11888 -0.00006 -0.00132 -0.00180 -0.00311 2.11576 D57 -0.00892 0.00015 0.00033 0.00185 0.00218 -0.00674 D58 -2.04359 -0.00001 -0.00193 -0.00015 -0.00208 -2.04566 D59 -2.12560 -0.00012 -0.00016 -0.00167 -0.00183 -2.12743 D60 2.02979 0.00009 0.00149 0.00197 0.00346 2.03325 D61 -0.00488 -0.00007 -0.00077 -0.00002 -0.00079 -0.00567 D62 -1.99637 0.00000 0.00098 0.00843 0.00942 -1.98695 D63 2.17235 -0.00008 0.00220 0.00689 0.00909 2.18144 D64 0.08570 0.00022 0.00276 0.00900 0.01176 0.09745 D65 2.00583 -0.00011 -0.00212 -0.00839 -0.01052 1.99530 D66 -0.07763 -0.00010 -0.00149 -0.00895 -0.01045 -0.08808 D67 -2.15745 -0.00021 -0.00302 -0.01059 -0.01361 -2.17106 D68 -0.01098 0.00010 0.00339 0.00259 0.00598 -0.00500 D69 2.08433 0.00010 0.00230 0.00577 0.00807 2.09240 D70 -2.11457 -0.00003 0.00326 0.00270 0.00597 -2.10860 D71 -2.11160 0.00007 0.00490 0.00235 0.00726 -2.10435 D72 -0.01630 0.00007 0.00382 0.00553 0.00935 -0.00695 D73 2.06799 -0.00007 0.00478 0.00246 0.00724 2.07523 D74 2.08602 0.00020 0.00421 0.00565 0.00986 2.09588 D75 -2.10186 0.00020 0.00312 0.00883 0.01195 -2.08991 D76 -0.01758 0.00007 0.00409 0.00576 0.00985 -0.00773 D77 -1.96960 0.00017 0.00344 0.01388 0.01732 -1.95228 D78 0.13443 0.00018 0.00324 0.01481 0.01804 0.15247 D79 2.22045 0.00000 0.00317 0.01252 0.01568 2.23613 D80 1.96581 -0.00016 -0.00373 -0.01340 -0.01713 1.94867 D81 -0.13786 -0.00022 -0.00383 -0.01473 -0.01855 -0.15641 D82 -2.22377 -0.00013 -0.00345 -0.01378 -0.01722 -2.24098 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.033998 0.001800 NO RMS Displacement 0.005878 0.001200 NO Predicted change in Energy=-4.647952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935922 0.477296 -0.822298 2 6 0 0.801345 1.211090 -0.140176 3 6 0 0.600945 -1.371255 -0.070951 4 6 0 1.832171 -0.857392 -0.787173 5 1 0 2.764430 1.007473 -1.282735 6 6 0 -0.499803 0.773033 -0.860452 7 1 0 -0.491392 1.149693 -1.888189 8 6 0 -0.621319 -0.775531 -0.816752 9 1 0 -0.683061 -1.205127 -1.821894 10 1 0 0.540899 -2.462776 -0.063618 11 1 0 0.908076 2.297861 -0.193164 12 6 0 0.613264 -0.811788 1.379154 13 1 0 -0.303180 -1.128573 1.885865 14 1 0 1.452367 -1.254384 1.923005 15 6 0 0.728979 0.735910 1.337382 16 1 0 -0.131611 1.212487 1.816500 17 1 0 1.622593 1.078161 1.866758 18 6 0 -2.422889 0.178464 0.304977 19 1 0 -2.404155 0.212031 1.406481 20 8 0 -1.857428 -1.033499 -0.151254 21 8 0 -1.680083 1.258360 -0.223453 22 1 0 -3.463559 0.248956 -0.042636 23 1 0 2.567026 -1.532485 -1.215926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513608 0.000000 3 C 2.400797 2.591034 0.000000 4 C 1.339175 2.399963 1.514247 0.000000 5 H 1.086055 2.280484 3.436194 2.142990 0.000000 6 C 2.453909 1.550380 2.536322 2.846359 3.299773 7 H 2.734976 2.174969 3.294045 3.261835 3.314691 8 C 2.847646 2.535427 1.550818 2.455033 3.854807 9 H 3.269374 3.296929 2.177630 2.741889 4.131765 10 H 3.341512 3.683881 1.093196 2.183614 4.298018 11 H 2.183285 1.093285 3.683976 3.341020 2.509645 12 C 2.873596 2.536882 1.554336 2.486119 3.875936 13 H 3.863488 3.286158 2.169209 3.431966 4.900300 14 H 3.281650 3.280107 2.171276 2.765306 4.136940 15 C 2.487531 1.553773 2.537703 2.875653 3.328937 16 H 3.431975 2.167714 3.282504 3.862635 4.246686 17 H 2.773128 2.172534 3.286050 3.291449 3.350835 18 C 4.512126 3.414697 3.418555 4.513460 5.487837 19 H 4.886112 3.696687 3.704082 4.888991 5.880381 20 O 4.137910 3.479565 2.482766 3.748139 5.177585 21 O 3.747554 2.483274 3.484425 4.138853 4.575884 22 H 5.460257 4.373170 4.375623 5.461052 6.395392 23 H 2.143002 3.435415 2.280885 1.086091 2.548493 6 7 8 9 10 6 C 0.000000 7 H 1.094617 0.000000 8 C 1.553940 2.207113 0.000000 9 H 2.207051 2.363537 1.094841 0.000000 10 H 3.491198 4.176675 2.182832 2.484209 0.000000 11 H 2.180022 2.479901 3.489076 4.177966 4.776533 12 C 2.960812 3.967770 2.519427 3.475900 2.193762 13 H 3.346195 4.412415 2.744083 3.727955 2.508595 14 H 3.958411 4.907442 3.469257 4.311235 2.497530 15 C 2.518285 3.473447 2.957711 3.967683 3.497108 16 H 2.737655 3.722647 3.335573 4.403052 4.182663 17 H 3.469199 4.309719 3.958857 4.912800 4.175482 18 C 2.325940 3.079601 2.326808 3.076509 3.986985 19 H 3.013348 3.923356 3.016048 3.923380 4.241359 20 O 2.368473 3.106336 1.427375 2.049301 2.793293 21 O 1.426313 2.048448 2.368480 3.101263 4.336491 22 H 3.118866 3.612640 3.118839 3.607116 4.836281 23 H 3.853209 4.123099 3.301192 3.322262 2.509670 11 12 13 14 15 11 H 0.000000 12 C 3.497001 0.000000 13 H 4.186878 1.094065 0.000000 14 H 4.170475 1.093508 1.760441 0.000000 15 C 2.194160 1.552579 2.200563 2.197160 0.000000 16 H 2.509528 2.200863 2.348363 2.933561 1.094209 17 H 2.498296 2.197364 2.928932 2.339424 1.093582 18 C 3.979361 3.369373 2.949698 4.437192 3.363165 19 H 4.228525 3.186498 2.537937 4.158116 3.177381 20 O 4.329864 2.914725 2.564095 3.912299 3.469343 21 O 2.789273 3.480416 3.470235 4.553395 2.917660 22 H 4.830306 4.446026 3.950278 5.503644 4.440602 23 H 4.297640 3.327316 4.245272 3.342558 3.878584 16 17 18 19 20 16 H 0.000000 17 H 1.760057 0.000000 18 C 2.933234 4.428831 0.000000 19 H 2.516641 4.144483 1.102175 0.000000 20 O 3.448906 4.543350 1.413062 2.068041 0.000000 21 O 2.561499 3.912688 1.413214 2.067794 2.299843 22 H 3.935309 5.495663 1.099453 1.795450 2.058189 23 H 4.900318 4.148538 5.489968 5.884981 4.578025 21 22 23 21 O 0.000000 22 H 2.057275 0.000000 23 H 5.178007 6.396726 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 2.020279 0.676238 -0.672584 2 6 0 0.802137 1.295796 -0.021979 3 6 0 0.807220 -1.295197 -0.035594 4 6 0 2.022761 -0.662912 -0.680282 5 1 0 2.822484 1.284740 -1.079657 6 6 0 -0.427445 0.779552 -0.812735 7 1 0 -0.405221 1.188441 -1.827872 8 6 0 -0.425827 -0.774375 -0.818776 9 1 0 -0.409611 -1.175073 -1.837527 10 1 0 0.834868 -2.387721 -0.062125 11 1 0 0.823323 2.388742 -0.039055 12 6 0 0.712238 -0.783269 1.428943 13 1 0 -0.196680 -1.187593 1.884321 14 1 0 1.560080 -1.175342 1.997453 15 6 0 0.704830 0.769273 1.436622 16 1 0 -0.211068 1.160720 1.889606 17 1 0 1.544476 1.163960 2.015533 18 6 0 -2.344767 -0.002240 0.246829 19 1 0 -2.376109 -0.002615 1.348558 20 8 0 -1.664627 -1.150457 -0.217662 21 8 0 -1.669185 1.149381 -0.216348 22 1 0 -3.371845 -0.003140 -0.145480 23 1 0 2.827246 -1.263706 -1.094339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0205278 1.1768364 1.0749427 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.4793419518 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= 225 RedAO= T EigKep= 6.80D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000169 -0.000064 Ang= 0.02 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=329173426. 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) = -500.601443187 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264856 -0.000085380 0.000115776 2 6 -0.000181365 -0.000027221 -0.000102712 3 6 0.000107998 0.000724382 -0.000149825 4 6 0.000128780 -0.000148748 0.000058507 5 1 0.000016112 0.000022198 0.000009567 6 6 0.000260407 -0.000594479 0.000431289 7 1 -0.000292169 0.000040398 -0.000219292 8 6 -0.000165977 0.000278655 0.000758994 9 1 -0.000112695 -0.000076785 -0.000042330 10 1 -0.000126269 -0.000083931 -0.000187629 11 1 0.000080918 0.000076423 -0.000008801 12 6 -0.000231115 -0.000644356 -0.000183352 13 1 0.000157233 0.000051381 0.000062439 14 1 0.000003304 0.000022801 0.000189250 15 6 -0.000080560 0.000605621 -0.000076441 16 1 0.000220193 -0.000128665 0.000091119 17 1 0.000013091 -0.000029359 0.000082087 18 6 0.000101471 0.000102667 0.000252435 19 1 0.000085418 -0.000091126 0.000080095 20 8 -0.000068889 0.000023151 -0.000764529 21 8 -0.000286109 0.000033147 -0.000608754 22 1 0.000096638 -0.000055194 0.000183064 23 1 0.000008730 -0.000015578 0.000029044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764529 RMS 0.000254766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349473 RMS 0.000100425 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.10D-05 DEPred=-4.65D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 2.8994D+00 2.2222D-01 Trust test= 1.31D+00 RLast= 7.41D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00472 0.00752 0.01744 0.01941 0.02064 Eigenvalues --- 0.02370 0.02794 0.03471 0.03770 0.04323 Eigenvalues --- 0.04481 0.04946 0.05036 0.05336 0.05446 Eigenvalues --- 0.05971 0.06311 0.06468 0.07126 0.07349 Eigenvalues --- 0.07870 0.07908 0.08009 0.08138 0.08936 Eigenvalues --- 0.09017 0.09700 0.10029 0.10877 0.11419 Eigenvalues --- 0.12000 0.12319 0.12424 0.15979 0.16003 Eigenvalues --- 0.16949 0.19554 0.20783 0.23033 0.26818 Eigenvalues --- 0.28584 0.28960 0.30894 0.32237 0.32489 Eigenvalues --- 0.32497 0.32747 0.33800 0.33990 0.34441 Eigenvalues --- 0.34772 0.35301 0.35370 0.35452 0.36664 Eigenvalues --- 0.37003 0.37211 0.38167 0.41233 0.42491 Eigenvalues --- 0.44223 0.44272 0.50835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.23425326D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42737 -0.41592 -0.01144 Iteration 1 RMS(Cart)= 0.00789243 RMS(Int)= 0.00006412 Iteration 2 RMS(Cart)= 0.00007526 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86030 0.00016 0.00096 0.00103 0.00200 2.86230 R2 2.53067 -0.00004 -0.00063 0.00055 -0.00007 2.53060 R3 2.05235 0.00002 -0.00011 0.00009 -0.00002 2.05233 R4 2.92979 0.00030 -0.00207 -0.00077 -0.00284 2.92695 R5 2.06601 0.00008 0.00018 0.00020 0.00039 2.06640 R6 2.93621 0.00004 -0.00150 0.00046 -0.00104 2.93517 R7 2.86151 0.00000 0.00115 0.00060 0.00175 2.86327 R8 2.93062 -0.00004 0.00237 -0.00156 0.00081 2.93143 R9 2.06584 0.00009 -0.00029 0.00026 -0.00003 2.06581 R10 2.93727 -0.00002 -0.00133 -0.00005 -0.00137 2.93590 R11 2.05241 0.00000 0.00009 -0.00002 0.00007 2.05249 R12 2.06853 0.00022 0.00024 0.00052 0.00076 2.06929 R13 2.93652 -0.00035 -0.00115 -0.00050 -0.00166 2.93486 R14 2.69534 0.00000 -0.00152 -0.00008 -0.00159 2.69375 R15 2.06895 0.00008 0.00001 0.00023 0.00024 2.06919 R16 2.69735 -0.00032 -0.00161 -0.00086 -0.00246 2.69488 R17 2.06748 -0.00012 0.00045 -0.00032 0.00013 2.06761 R18 2.06643 0.00009 0.00009 0.00020 0.00029 2.06672 R19 2.93395 0.00032 -0.00049 0.00161 0.00111 2.93506 R20 2.06776 -0.00019 0.00051 -0.00056 -0.00005 2.06770 R21 2.06657 0.00004 -0.00003 0.00013 0.00010 2.06667 R22 2.08281 0.00008 0.00003 0.00027 0.00030 2.08311 R23 2.67030 -0.00003 0.00015 -0.00025 -0.00010 2.67020 R24 2.67059 0.00004 -0.00006 0.00023 0.00016 2.67075 R25 2.07767 -0.00015 -0.00012 -0.00055 -0.00068 2.07699 A1 1.99685 -0.00004 -0.00019 -0.00028 -0.00047 1.99637 A2 2.12495 0.00000 -0.00012 -0.00028 -0.00043 2.12452 A3 2.16127 0.00004 0.00027 0.00052 0.00076 2.16203 A4 1.85744 0.00009 0.00062 0.00075 0.00137 1.85882 A5 1.96805 -0.00004 -0.00070 -0.00073 -0.00143 1.96662 A6 1.89147 -0.00006 -0.00129 -0.00180 -0.00309 1.88837 A7 1.91801 0.00007 -0.00214 0.00061 -0.00154 1.91647 A8 1.89262 -0.00003 0.00146 0.00105 0.00252 1.89513 A9 1.93332 -0.00002 0.00208 0.00019 0.00227 1.93559 A10 1.85773 0.00021 -0.00053 0.00139 0.00085 1.85858 A11 1.96781 -0.00007 0.00019 -0.00051 -0.00032 1.96749 A12 1.88881 -0.00003 -0.00011 -0.00048 -0.00059 1.88822 A13 1.92142 -0.00014 -0.00154 -0.00146 -0.00300 1.91842 A14 1.89298 0.00001 -0.00040 0.00038 -0.00002 1.89296 A15 1.93218 0.00003 0.00228 0.00075 0.00303 1.93521 A16 1.99722 -0.00002 -0.00007 -0.00035 -0.00043 1.99679 A17 2.16123 0.00003 0.00023 0.00049 0.00070 2.16193 A18 2.12460 -0.00001 -0.00020 -0.00017 -0.00040 2.12421 A19 1.90977 0.00013 -0.00091 0.00141 0.00050 1.91027 A20 1.91148 0.00003 0.00046 0.00056 0.00102 1.91250 A21 1.97235 0.00003 0.00076 0.00108 0.00187 1.97422 A22 1.94972 -0.00011 -0.00154 -0.00114 -0.00266 1.94705 A23 1.88451 -0.00011 0.00108 -0.00146 -0.00038 1.88413 A24 1.83570 0.00002 0.00017 -0.00059 -0.00047 1.83524 A25 1.91208 0.00002 -0.00023 -0.00025 -0.00049 1.91160 A26 1.91264 0.00003 -0.00208 0.00027 -0.00181 1.91083 A27 1.97022 0.00003 0.00049 0.00139 0.00190 1.97213 A28 1.94939 -0.00007 0.00068 -0.00037 0.00031 1.94971 A29 1.83479 0.00010 -0.00007 0.00048 0.00037 1.83516 A30 1.88419 -0.00010 0.00137 -0.00152 -0.00015 1.88404 A31 1.89782 0.00010 -0.00073 0.00099 0.00027 1.89809 A32 1.90116 0.00009 0.00091 0.00133 0.00224 1.90341 A33 1.91166 -0.00007 0.00034 -0.00048 -0.00014 1.91151 A34 1.87050 -0.00007 -0.00120 -0.00099 -0.00219 1.86831 A35 1.94285 -0.00004 0.00011 -0.00023 -0.00012 1.94273 A36 1.93871 -0.00001 0.00054 -0.00056 -0.00002 1.93868 A37 1.91125 -0.00010 0.00004 -0.00030 -0.00027 1.91098 A38 1.89633 0.00013 0.00065 0.00192 0.00257 1.89890 A39 1.90346 0.00007 0.00001 0.00020 0.00022 1.90368 A40 1.94312 -0.00006 0.00002 -0.00051 -0.00049 1.94262 A41 1.93891 0.00002 -0.00004 -0.00046 -0.00050 1.93841 A42 1.86963 -0.00006 -0.00067 -0.00078 -0.00145 1.86818 A43 1.91983 -0.00001 0.00089 -0.00023 0.00069 1.92052 A44 1.91929 0.00015 0.00039 0.00130 0.00172 1.92101 A45 1.90722 -0.00003 -0.00001 0.00005 0.00004 1.90726 A46 1.90110 -0.00007 -0.00116 -0.00066 -0.00195 1.89916 A47 1.90888 -0.00006 0.00028 -0.00083 -0.00051 1.90838 A48 1.90741 0.00003 -0.00040 0.00035 -0.00001 1.90740 A49 1.91992 0.00000 -0.00003 -0.00143 -0.00162 1.91829 A50 1.91977 -0.00010 -0.00021 -0.00119 -0.00156 1.91821 D1 -1.02784 0.00018 -0.00015 0.00092 0.00076 -1.02708 D2 -3.13194 0.00006 0.00250 0.00010 0.00260 -3.12935 D3 1.00454 0.00016 0.00124 0.00164 0.00287 1.00741 D4 2.12957 0.00009 0.00508 0.00318 0.00825 2.13782 D5 0.02546 -0.00003 0.00773 0.00236 0.01009 0.03555 D6 -2.12124 0.00007 0.00647 0.00390 0.01036 -2.11088 D7 -0.00091 -0.00001 -0.00035 0.00030 -0.00005 -0.00097 D8 -3.12542 -0.00008 0.00437 0.00238 0.00676 -3.11866 D9 3.12449 0.00008 -0.00571 -0.00202 -0.00774 3.11675 D10 -0.00001 0.00001 -0.00098 0.00006 -0.00093 -0.00094 D11 -1.16622 -0.00004 0.00210 -0.00044 0.00165 -1.16457 D12 0.97638 -0.00008 -0.00011 -0.00058 -0.00068 0.97570 D13 3.01655 -0.00002 0.00086 -0.00028 0.00056 3.01711 D14 0.96981 0.00000 0.00039 -0.00051 -0.00012 0.96969 D15 3.11241 -0.00004 -0.00182 -0.00065 -0.00245 3.10996 D16 -1.13061 0.00003 -0.00085 -0.00035 -0.00122 -1.13183 D17 3.08536 0.00000 0.00255 0.00074 0.00330 3.08866 D18 -1.05523 -0.00004 0.00035 0.00061 0.00097 -1.05426 D19 0.98494 0.00002 0.00132 0.00091 0.00220 0.98714 D20 -0.94974 -0.00011 -0.00270 -0.00315 -0.00585 -0.95559 D21 -3.07549 -0.00005 -0.00315 -0.00354 -0.00669 -3.08218 D22 1.17531 -0.00010 -0.00272 -0.00378 -0.00650 1.16880 D23 1.05978 -0.00005 -0.00188 -0.00266 -0.00455 1.05523 D24 -1.06596 0.00000 -0.00233 -0.00305 -0.00539 -1.07135 D25 -3.09835 -0.00004 -0.00190 -0.00329 -0.00520 -3.10355 D26 -3.11732 0.00000 -0.00231 -0.00112 -0.00344 -3.12076 D27 1.04012 0.00005 -0.00277 -0.00151 -0.00427 1.03585 D28 -0.99227 0.00001 -0.00234 -0.00176 -0.00409 -0.99636 D29 1.02745 -0.00005 -0.00033 -0.00060 -0.00093 1.02653 D30 -2.13083 0.00002 -0.00495 -0.00262 -0.00756 -2.13839 D31 3.13582 -0.00013 -0.00248 -0.00179 -0.00426 3.13155 D32 -0.02247 -0.00006 -0.00709 -0.00381 -0.01090 -0.03337 D33 -1.00418 -0.00016 0.00046 -0.00152 -0.00105 -1.00523 D34 2.12072 -0.00009 -0.00415 -0.00354 -0.00768 2.11304 D35 -0.97152 0.00006 -0.00024 0.00019 -0.00005 -0.97157 D36 1.17294 0.00000 -0.00090 -0.00026 -0.00116 1.17178 D37 -3.00963 -0.00010 -0.00029 -0.00110 -0.00136 -3.01099 D38 -3.10941 0.00010 0.00077 0.00080 0.00156 -3.10785 D39 -0.96495 0.00004 0.00010 0.00035 0.00045 -0.96450 D40 1.13566 -0.00006 0.00071 -0.00048 0.00025 1.13591 D41 1.05732 0.00015 -0.00084 0.00054 -0.00031 1.05701 D42 -3.08141 0.00008 -0.00151 0.00009 -0.00142 -3.08283 D43 -0.98079 -0.00001 -0.00090 -0.00075 -0.00162 -0.98241 D44 3.08289 0.00011 -0.00178 -0.00027 -0.00205 3.08084 D45 -1.16732 0.00014 -0.00311 -0.00017 -0.00328 -1.17059 D46 0.95629 0.00014 -0.00167 -0.00032 -0.00198 0.95430 D47 1.07423 -0.00013 -0.00088 -0.00185 -0.00273 1.07150 D48 3.10721 -0.00010 -0.00222 -0.00175 -0.00396 3.10325 D49 -1.05237 -0.00010 -0.00078 -0.00190 -0.00267 -1.05504 D50 -1.03558 0.00002 -0.00013 -0.00075 -0.00088 -1.03646 D51 0.99740 0.00005 -0.00146 -0.00065 -0.00211 0.99529 D52 3.12100 0.00005 -0.00002 -0.00080 -0.00081 3.12019 D53 -0.00292 -0.00004 0.00046 0.00006 0.00052 -0.00240 D54 -2.12543 -0.00004 0.00280 0.00014 0.00294 -2.12249 D55 2.11884 0.00006 0.00087 0.00186 0.00274 2.12158 D56 2.11576 0.00007 -0.00139 0.00148 0.00009 2.11585 D57 -0.00674 0.00007 0.00095 0.00156 0.00251 -0.00423 D58 -2.04566 0.00017 -0.00098 0.00328 0.00231 -2.04335 D59 -2.12743 -0.00010 -0.00079 -0.00118 -0.00198 -2.12941 D60 2.03325 -0.00010 0.00155 -0.00110 0.00044 2.03369 D61 -0.00567 0.00000 -0.00037 0.00061 0.00024 -0.00543 D62 -1.98695 0.00008 0.00407 0.01020 0.01428 -1.97267 D63 2.18144 -0.00003 0.00399 0.00875 0.01273 2.19417 D64 0.09745 0.00014 0.00515 0.01110 0.01625 0.11371 D65 1.99530 -0.00004 -0.00459 -0.01138 -0.01598 1.97932 D66 -0.08808 -0.00015 -0.00453 -0.01213 -0.01667 -0.10475 D67 -2.17106 -0.00007 -0.00596 -0.01121 -0.01716 -2.18822 D68 -0.00500 0.00001 0.00271 0.00252 0.00524 0.00024 D69 2.09240 0.00007 0.00356 0.00440 0.00795 2.10035 D70 -2.10860 -0.00003 0.00270 0.00276 0.00547 -2.10314 D71 -2.10435 -0.00005 0.00332 0.00174 0.00507 -2.09927 D72 -0.00695 0.00001 0.00417 0.00362 0.00779 0.00084 D73 2.07523 -0.00008 0.00331 0.00199 0.00530 2.08053 D74 2.09588 0.00007 0.00441 0.00351 0.00792 2.10380 D75 -2.08991 0.00013 0.00525 0.00539 0.01064 -2.07927 D76 -0.00773 0.00003 0.00440 0.00376 0.00815 0.00043 D77 -1.95228 0.00011 0.00756 0.01853 0.02611 -1.92617 D78 0.15247 0.00024 0.00786 0.01958 0.02742 0.17989 D79 2.23613 0.00019 0.00684 0.01913 0.02595 2.26208 D80 1.94867 -0.00019 -0.00749 -0.01908 -0.02659 1.92209 D81 -0.15641 -0.00022 -0.00810 -0.01918 -0.02727 -0.18368 D82 -2.24098 -0.00012 -0.00752 -0.01799 -0.02549 -2.26647 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.055755 0.001800 NO RMS Displacement 0.007902 0.001200 NO Predicted change in Energy=-2.394135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935803 0.478026 -0.820631 2 6 0 0.797302 1.211394 -0.142253 3 6 0 0.598382 -1.370587 -0.072381 4 6 0 1.832719 -0.856667 -0.785162 5 1 0 2.768630 1.009068 -1.272169 6 6 0 -0.500857 0.772648 -0.864263 7 1 0 -0.490152 1.147043 -1.893233 8 6 0 -0.622559 -0.775045 -0.821378 9 1 0 -0.679394 -1.204881 -1.826846 10 1 0 0.536676 -2.462016 -0.068328 11 1 0 0.903156 2.298307 -0.198240 12 6 0 0.607145 -0.811108 1.376965 13 1 0 -0.311718 -1.125497 1.880930 14 1 0 1.442099 -1.255313 1.926170 15 6 0 0.726618 0.736891 1.335028 16 1 0 -0.130741 1.215019 1.818310 17 1 0 1.622363 1.076407 1.862673 18 6 0 -2.416024 0.177037 0.309868 19 1 0 -2.374651 0.207294 1.411012 20 8 0 -1.860591 -1.033349 -0.162414 21 8 0 -1.683466 1.257005 -0.232758 22 1 0 -3.463257 0.248592 -0.016011 23 1 0 2.572054 -1.532261 -1.205439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514665 0.000000 3 C 2.401238 2.590575 0.000000 4 C 1.339138 2.400478 1.515176 0.000000 5 H 1.086044 2.281179 3.436891 2.143379 0.000000 6 C 2.454795 1.548875 2.535520 2.847192 3.303306 7 H 2.735566 2.174307 3.292244 3.261658 3.320304 8 C 2.848755 2.534394 1.551246 2.456901 3.858294 9 H 3.268623 3.294975 2.176767 2.741727 4.134985 10 H 3.341761 3.683386 1.093179 2.184199 4.298753 11 H 2.183381 1.093490 3.683682 3.341022 2.509075 12 C 2.873435 2.536670 1.553609 2.485739 3.873366 13 H 3.862780 3.283939 2.168819 3.432043 4.897646 14 H 3.285289 3.283105 2.172407 2.768180 4.137206 15 C 2.485156 1.553225 2.537462 2.873689 3.322855 16 H 3.431875 2.169120 3.285071 3.863304 4.242620 17 H 2.767024 2.172252 3.283406 3.285126 3.338517 18 C 4.506332 3.405844 3.409971 4.507711 5.484137 19 H 4.861434 3.671802 3.678191 4.863862 5.856248 20 O 4.138854 3.479033 2.483623 3.749609 5.180030 21 O 3.748535 2.482837 3.483790 4.139604 4.578538 22 H 5.463506 4.369815 4.372851 5.464481 6.402551 23 H 2.143396 3.436240 2.281521 1.086129 2.549793 6 7 8 9 10 6 C 0.000000 7 H 1.095019 0.000000 8 C 1.553063 2.204729 0.000000 9 H 2.206595 2.360459 1.094968 0.000000 10 H 3.488988 4.172525 2.181004 2.480242 0.000000 11 H 2.177722 2.477845 3.487348 4.174822 4.776176 12 C 2.959570 3.966436 2.519163 3.474859 2.195299 13 H 3.342875 4.409148 2.742609 3.726807 2.511107 14 H 3.959068 4.908437 3.470229 4.311427 2.500789 15 C 2.518899 3.474252 2.959107 3.967971 3.498356 16 H 2.743879 3.729524 3.342183 4.409546 4.186339 17 H 3.469368 4.309819 3.958747 4.910693 4.174676 18 C 2.324049 3.082783 2.324370 3.080768 3.978199 19 H 3.001267 3.918226 3.003062 3.918144 4.217758 20 O 2.367085 3.102893 1.426071 2.048166 2.792280 21 O 1.425470 2.047747 2.366691 3.100025 4.334419 22 H 3.125696 3.629122 3.125062 3.625134 4.832141 23 H 3.856396 4.126601 3.305515 3.326445 2.510026 11 12 13 14 15 11 H 0.000000 12 C 3.498193 0.000000 13 H 4.185845 1.094134 0.000000 14 H 4.175140 1.093660 1.759197 0.000000 15 C 2.195471 1.553169 2.201055 2.197781 0.000000 16 H 2.511758 2.201011 2.348338 2.930529 1.094181 17 H 2.501532 2.197565 2.930765 2.339540 1.093636 18 C 3.971765 3.354799 2.931371 4.421445 3.352699 19 H 4.207855 3.151096 2.500569 4.119732 3.147081 20 O 4.328916 2.916985 2.565688 3.913977 3.474153 21 O 2.788569 3.480690 3.467807 4.554325 2.921811 22 H 4.827017 4.430746 3.926665 5.486010 4.429311 23 H 4.298013 3.324115 4.243497 3.340729 3.874100 16 17 18 19 20 16 H 0.000000 17 H 1.759134 0.000000 18 C 2.928365 4.419122 0.000000 19 H 2.493298 4.115273 1.102336 0.000000 20 O 3.459886 4.547859 1.413008 2.068604 0.000000 21 O 2.572858 3.918157 1.413300 2.069205 2.298270 22 H 3.924841 5.484365 1.099096 1.795316 2.057509 23 H 4.898540 4.137677 5.486235 5.860183 4.580956 21 22 23 21 O 0.000000 22 H 2.057068 0.000000 23 H 5.180305 6.403995 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 2.020947 0.674537 -0.671456 2 6 0 0.800337 1.295097 -0.023980 3 6 0 0.804608 -1.295452 -0.034585 4 6 0 2.022925 -0.664586 -0.677599 5 1 0 2.827081 1.282914 -1.070852 6 6 0 -0.427455 0.778808 -0.814538 7 1 0 -0.403487 1.184742 -1.831253 8 6 0 -0.427393 -0.774245 -0.820003 9 1 0 -0.407725 -1.175702 -1.838532 10 1 0 0.829767 -2.387959 -0.063527 11 1 0 0.821679 2.388175 -0.045075 12 6 0 0.708171 -0.782391 1.428688 13 1 0 -0.203073 -1.183251 1.882644 14 1 0 1.552077 -1.176782 2.001725 15 6 0 0.705825 0.770763 1.435009 16 1 0 -0.206316 1.165062 1.893003 17 1 0 1.548859 1.162737 2.010934 18 6 0 -2.336667 -0.001094 0.256846 19 1 0 -2.343966 -0.001985 1.359158 20 8 0 -1.667464 -1.149017 -0.223809 21 8 0 -1.670232 1.149250 -0.222724 22 1 0 -3.371709 -0.001592 -0.112883 23 1 0 2.830584 -1.266845 -1.083364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0205680 1.1778920 1.0761928 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6588200386 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= 225 RedAO= T EigKep= 6.81D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000412 -0.000066 0.000350 Ang= 0.06 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=329173426. 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) = -500.601481318 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015002 0.000038448 0.000401266 2 6 0.000773976 0.000203058 -0.000450264 3 6 0.000239300 0.000712152 -0.000815441 4 6 -0.000147211 -0.000284634 0.000452006 5 1 -0.000071014 -0.000000183 -0.000179621 6 6 0.000230993 -0.000689357 -0.000486983 7 1 -0.000284150 0.000228847 0.000127493 8 6 0.000837119 -0.000152081 0.000473257 9 1 -0.000240609 -0.000021742 0.000068220 10 1 0.000045285 -0.000107924 0.000117607 11 1 0.000126702 -0.000027991 0.000255726 12 6 -0.000222054 -0.000594599 0.000250915 13 1 0.000099445 0.000085889 0.000010348 14 1 0.000049869 0.000071839 -0.000003009 15 6 -0.000206052 0.000439523 0.000294997 16 1 0.000086340 -0.000079135 -0.000011850 17 1 0.000034073 -0.000040935 -0.000005202 18 6 0.000253753 0.000103704 0.000356261 19 1 0.000103297 -0.000001271 0.000083624 20 8 -0.000778998 -0.000169082 -0.000614179 21 8 -0.000970187 0.000274381 -0.000352729 22 1 0.000125632 -0.000017429 0.000133202 23 1 -0.000070510 0.000028521 -0.000105646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970187 RMS 0.000337714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737930 RMS 0.000125182 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.81D-05 DEPred=-2.39D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 2.8994D+00 2.5631D-01 Trust test= 1.59D+00 RLast= 8.54D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00162 0.00686 0.01745 0.02064 0.02150 Eigenvalues --- 0.02373 0.02802 0.03473 0.03754 0.04326 Eigenvalues --- 0.04558 0.04917 0.05035 0.05344 0.05519 Eigenvalues --- 0.06044 0.06242 0.06596 0.07004 0.07546 Eigenvalues --- 0.07893 0.07919 0.07985 0.08416 0.08917 Eigenvalues --- 0.09656 0.09695 0.09973 0.10660 0.11256 Eigenvalues --- 0.11914 0.12343 0.12583 0.15982 0.16007 Eigenvalues --- 0.16963 0.19533 0.20908 0.23323 0.26830 Eigenvalues --- 0.28731 0.29844 0.30818 0.32464 0.32484 Eigenvalues --- 0.32534 0.32745 0.33793 0.33989 0.34470 Eigenvalues --- 0.34844 0.35216 0.35308 0.35414 0.36656 Eigenvalues --- 0.37046 0.37408 0.38189 0.41310 0.43791 Eigenvalues --- 0.44315 0.49216 0.56582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.18863535D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05827 -0.70873 -0.41201 0.06247 Iteration 1 RMS(Cart)= 0.02035412 RMS(Int)= 0.00045771 Iteration 2 RMS(Cart)= 0.00053875 RMS(Int)= 0.00016778 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 -0.00019 0.00261 0.00092 0.00356 2.86587 R2 2.53060 0.00007 -0.00077 -0.00027 -0.00094 2.52967 R3 2.05233 0.00002 -0.00010 0.00003 -0.00007 2.05225 R4 2.92695 0.00074 -0.00310 -0.00021 -0.00333 2.92362 R5 2.06640 -0.00003 0.00061 0.00000 0.00061 2.06700 R6 2.93517 0.00024 -0.00184 0.00007 -0.00178 2.93339 R7 2.86327 -0.00036 0.00230 0.00031 0.00266 2.86593 R8 2.93143 -0.00006 0.00305 -0.00014 0.00288 2.93431 R9 2.06581 0.00011 -0.00010 0.00007 -0.00003 2.06578 R10 2.93590 0.00019 -0.00220 -0.00049 -0.00270 2.93320 R11 2.05249 -0.00002 0.00015 -0.00006 0.00010 2.05258 R12 2.06929 -0.00004 0.00115 -0.00003 0.00112 2.07040 R13 2.93486 -0.00001 -0.00279 -0.00068 -0.00348 2.93139 R14 2.69375 0.00061 -0.00249 0.00062 -0.00185 2.69190 R15 2.06919 -0.00004 0.00033 -0.00010 0.00023 2.06942 R16 2.69488 0.00038 -0.00374 -0.00030 -0.00403 2.69086 R17 2.06761 -0.00010 0.00023 0.00011 0.00034 2.06796 R18 2.06672 0.00001 0.00047 0.00001 0.00048 2.06720 R19 2.93506 0.00026 0.00125 0.00150 0.00272 2.93779 R20 2.06770 -0.00011 0.00006 0.00001 0.00007 2.06777 R21 2.06667 0.00001 0.00011 0.00005 0.00016 2.06683 R22 2.08311 0.00009 0.00039 0.00044 0.00084 2.08395 R23 2.67020 0.00013 0.00010 0.00018 0.00021 2.67041 R24 2.67075 -0.00002 0.00003 -0.00013 -0.00015 2.67060 R25 2.07699 -0.00016 -0.00085 -0.00093 -0.00177 2.07522 A1 1.99637 0.00000 -0.00043 -0.00019 -0.00065 1.99572 A2 2.12452 0.00002 -0.00054 -0.00026 -0.00082 2.12370 A3 2.16203 -0.00002 0.00077 0.00039 0.00113 2.16316 A4 1.85882 -0.00002 0.00222 0.00044 0.00262 1.86144 A5 1.96662 0.00005 -0.00188 -0.00045 -0.00227 1.96435 A6 1.88837 0.00000 -0.00420 -0.00183 -0.00606 1.88231 A7 1.91647 0.00013 -0.00297 0.00020 -0.00278 1.91369 A8 1.89513 -0.00004 0.00331 0.00138 0.00474 1.89987 A9 1.93559 -0.00012 0.00364 0.00032 0.00393 1.93952 A10 1.85858 0.00012 0.00095 0.00078 0.00168 1.86027 A11 1.96749 -0.00002 -0.00031 -0.00014 -0.00043 1.96706 A12 1.88822 -0.00002 -0.00061 -0.00051 -0.00112 1.88709 A13 1.91842 -0.00006 -0.00451 -0.00153 -0.00603 1.91238 A14 1.89296 0.00007 -0.00033 0.00049 0.00020 1.89315 A15 1.93521 -0.00009 0.00470 0.00094 0.00562 1.94082 A16 1.99679 0.00008 -0.00061 0.00000 -0.00063 1.99616 A17 2.16193 -0.00005 0.00087 0.00020 0.00105 2.16298 A18 2.12421 -0.00002 -0.00044 -0.00025 -0.00071 2.12349 A19 1.91027 0.00008 0.00037 0.00032 0.00064 1.91091 A20 1.91250 -0.00013 0.00106 0.00050 0.00157 1.91407 A21 1.97422 0.00011 0.00246 0.00241 0.00508 1.97930 A22 1.94705 0.00008 -0.00379 -0.00012 -0.00384 1.94321 A23 1.88413 -0.00018 0.00004 -0.00239 -0.00231 1.88182 A24 1.83524 0.00003 -0.00028 -0.00078 -0.00137 1.83387 A25 1.91160 0.00006 -0.00057 -0.00031 -0.00087 1.91073 A26 1.91083 0.00005 -0.00324 -0.00057 -0.00386 1.90697 A27 1.97213 0.00012 0.00254 0.00294 0.00569 1.97781 A28 1.94971 -0.00007 0.00073 0.00016 0.00096 1.95066 A29 1.83516 -0.00003 0.00024 -0.00032 -0.00037 1.83478 A30 1.88404 -0.00014 0.00052 -0.00186 -0.00127 1.88277 A31 1.89809 0.00006 0.00027 0.00072 0.00100 1.89909 A32 1.90341 0.00005 0.00320 0.00093 0.00413 1.90754 A33 1.91151 -0.00006 -0.00023 -0.00029 -0.00053 1.91099 A34 1.86831 0.00001 -0.00332 -0.00066 -0.00398 1.86432 A35 1.94273 0.00001 -0.00012 0.00002 -0.00012 1.94262 A36 1.93868 -0.00006 0.00024 -0.00067 -0.00042 1.93826 A37 1.91098 -0.00007 -0.00025 -0.00030 -0.00056 1.91042 A38 1.89890 0.00008 0.00354 0.00172 0.00526 1.90416 A39 1.90368 0.00000 0.00033 -0.00038 -0.00004 1.90363 A40 1.94262 0.00001 -0.00059 -0.00008 -0.00069 1.94194 A41 1.93841 -0.00001 -0.00080 -0.00054 -0.00133 1.93708 A42 1.86818 0.00000 -0.00213 -0.00038 -0.00251 1.86567 A43 1.92052 0.00002 0.00139 0.00176 0.00335 1.92387 A44 1.92101 0.00004 0.00220 0.00163 0.00404 1.92505 A45 1.90726 0.00001 -0.00004 0.00033 0.00027 1.90753 A46 1.89916 0.00011 -0.00298 -0.00224 -0.00616 1.89300 A47 1.90838 -0.00009 -0.00021 -0.00095 -0.00090 1.90748 A48 1.90740 -0.00010 -0.00039 -0.00056 -0.00070 1.90670 A49 1.91829 -0.00003 -0.00160 -0.00240 -0.00517 1.91312 A50 1.91821 -0.00014 -0.00184 -0.00242 -0.00539 1.91282 D1 -1.02708 0.00008 0.00116 0.00018 0.00131 -1.02576 D2 -3.12935 -0.00009 0.00447 -0.00009 0.00436 -3.12499 D3 1.00741 0.00003 0.00409 0.00110 0.00516 1.01257 D4 2.13782 0.00001 0.01086 0.00286 0.01371 2.15152 D5 0.03555 -0.00016 0.01416 0.00259 0.01675 0.05230 D6 -2.11088 -0.00004 0.01379 0.00378 0.01755 -2.09333 D7 -0.00097 0.00003 -0.00072 0.00089 0.00017 -0.00080 D8 -3.11866 -0.00004 0.00827 0.00305 0.01135 -3.10731 D9 3.11675 0.00011 -0.01068 -0.00186 -0.01257 3.10418 D10 -0.00094 0.00003 -0.00169 0.00030 -0.00139 -0.00233 D11 -1.16457 -0.00015 0.00279 -0.00126 0.00152 -1.16305 D12 0.97570 -0.00009 -0.00099 -0.00087 -0.00183 0.97387 D13 3.01711 -0.00006 0.00086 -0.00002 0.00065 3.01775 D14 0.96969 -0.00003 0.00017 -0.00141 -0.00123 0.96846 D15 3.10996 0.00004 -0.00361 -0.00103 -0.00458 3.10538 D16 -1.13183 0.00007 -0.00176 -0.00018 -0.00210 -1.13393 D17 3.08866 -0.00012 0.00489 -0.00003 0.00486 3.09352 D18 -1.05426 -0.00005 0.00111 0.00035 0.00151 -1.05275 D19 0.98714 -0.00002 0.00296 0.00120 0.00399 0.99113 D20 -0.95559 0.00004 -0.00753 -0.00331 -0.01083 -0.96643 D21 -3.08218 0.00002 -0.00886 -0.00410 -0.01295 -3.09512 D22 1.16880 -0.00002 -0.00847 -0.00440 -0.01285 1.15596 D23 1.05523 0.00000 -0.00539 -0.00304 -0.00849 1.04674 D24 -1.07135 -0.00002 -0.00673 -0.00383 -0.01061 -1.08195 D25 -3.10355 -0.00006 -0.00633 -0.00413 -0.01050 -3.11406 D26 -3.12076 0.00006 -0.00469 -0.00171 -0.00641 -3.12717 D27 1.03585 0.00004 -0.00603 -0.00250 -0.00853 1.02732 D28 -0.99636 0.00000 -0.00563 -0.00280 -0.00843 -1.00479 D29 1.02653 0.00004 -0.00105 -0.00081 -0.00182 1.02470 D30 -2.13839 0.00011 -0.00981 -0.00290 -0.01270 -2.15109 D31 3.13155 0.00004 -0.00618 -0.00226 -0.00841 3.12314 D32 -0.03337 0.00012 -0.01494 -0.00436 -0.01929 -0.05266 D33 -1.00523 -0.00010 -0.00086 -0.00153 -0.00236 -1.00759 D34 2.11304 -0.00003 -0.00961 -0.00363 -0.01323 2.09980 D35 -0.97157 0.00004 0.00002 -0.00023 -0.00025 -0.97182 D36 1.17178 0.00003 -0.00155 -0.00060 -0.00212 1.16966 D37 -3.01099 -0.00004 -0.00147 -0.00143 -0.00271 -3.01370 D38 -3.10785 0.00002 0.00244 0.00036 0.00273 -3.10513 D39 -0.96450 0.00001 0.00087 -0.00002 0.00085 -0.96365 D40 1.13591 -0.00006 0.00095 -0.00085 0.00027 1.13618 D41 1.05701 0.00012 -0.00036 -0.00017 -0.00059 1.05642 D42 -3.08283 0.00011 -0.00193 -0.00054 -0.00246 -3.08529 D43 -0.98241 0.00004 -0.00185 -0.00137 -0.00305 -0.98546 D44 3.08084 0.00005 -0.00281 -0.00083 -0.00366 3.07718 D45 -1.17059 0.00012 -0.00485 -0.00071 -0.00558 -1.17617 D46 0.95430 0.00004 -0.00268 -0.00113 -0.00381 0.95049 D47 1.07150 -0.00012 -0.00343 -0.00174 -0.00515 1.06635 D48 3.10325 -0.00005 -0.00548 -0.00162 -0.00707 3.09618 D49 -1.05504 -0.00013 -0.00331 -0.00204 -0.00530 -1.06034 D50 -1.03646 -0.00004 -0.00055 -0.00074 -0.00128 -1.03774 D51 0.99529 0.00003 -0.00259 -0.00062 -0.00320 0.99210 D52 3.12019 -0.00005 -0.00042 -0.00104 -0.00143 3.11876 D53 -0.00240 -0.00001 0.00064 0.00074 0.00139 -0.00101 D54 -2.12249 -0.00007 0.00464 0.00156 0.00622 -2.11627 D55 2.12158 0.00015 0.00350 0.00388 0.00747 2.12905 D56 2.11585 0.00006 -0.00066 0.00140 0.00073 2.11658 D57 -0.00423 -0.00001 0.00333 0.00223 0.00556 0.00133 D58 -2.04335 0.00021 0.00220 0.00455 0.00681 -2.03654 D59 -2.12941 -0.00010 -0.00269 -0.00195 -0.00471 -2.13412 D60 2.03369 -0.00016 0.00130 -0.00112 0.00012 2.03381 D61 -0.00543 0.00006 0.00017 0.00120 0.00137 -0.00406 D62 -1.97267 0.00017 0.01816 0.02130 0.03949 -1.93318 D63 2.19417 0.00012 0.01610 0.02102 0.03705 2.23122 D64 0.11371 0.00010 0.02063 0.02274 0.04334 0.15705 D65 1.97932 -0.00007 -0.02006 -0.02368 -0.04378 1.93555 D66 -0.10475 -0.00020 -0.02092 -0.02472 -0.04561 -0.15036 D67 -2.18822 -0.00003 -0.02216 -0.02382 -0.04590 -2.23412 D68 0.00024 -0.00003 0.00679 0.00322 0.01001 0.01026 D69 2.10035 0.00003 0.01066 0.00512 0.01577 2.11612 D70 -2.10314 0.00002 0.00706 0.00423 0.01128 -2.09185 D71 -2.09927 -0.00008 0.00668 0.00250 0.00919 -2.09008 D72 0.00084 -0.00002 0.01056 0.00439 0.01495 0.01579 D73 2.08053 -0.00002 0.00695 0.00351 0.01046 2.09099 D74 2.10380 -0.00005 0.01078 0.00377 0.01456 2.11836 D75 -2.07927 0.00001 0.01466 0.00566 0.02032 -2.05895 D76 0.00043 0.00001 0.01105 0.00477 0.01583 0.01625 D77 -1.92617 0.00015 0.03283 0.03826 0.07122 -1.85496 D78 0.17989 0.00029 0.03452 0.03993 0.07437 0.25426 D79 2.26208 0.00018 0.03215 0.03736 0.06937 2.33145 D80 1.92209 -0.00010 -0.03319 -0.03735 -0.07066 1.85143 D81 -0.18368 -0.00023 -0.03438 -0.03910 -0.07338 -0.25706 D82 -2.26647 -0.00013 -0.03213 -0.03629 -0.06827 -2.33474 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.151477 0.001800 NO RMS Displacement 0.020424 0.001200 NO Predicted change in Energy=-4.922696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935739 0.479114 -0.815208 2 6 0 0.788578 1.212068 -0.146831 3 6 0 0.592559 -1.369193 -0.075522 4 6 0 1.834022 -0.855161 -0.778778 5 1 0 2.776692 1.011473 -1.249718 6 6 0 -0.503326 0.771629 -0.875225 7 1 0 -0.486425 1.142773 -1.905917 8 6 0 -0.624827 -0.774277 -0.833905 9 1 0 -0.669562 -1.205097 -1.839694 10 1 0 0.527719 -2.460430 -0.077701 11 1 0 0.892925 2.299163 -0.208126 12 6 0 0.591250 -0.809684 1.372309 13 1 0 -0.333036 -1.119572 1.869492 14 1 0 1.417428 -1.256359 1.933168 15 6 0 0.717896 0.739181 1.329977 16 1 0 -0.134029 1.220546 1.819693 17 1 0 1.617010 1.073195 1.855574 18 6 0 -2.396644 0.173741 0.322537 19 1 0 -2.294493 0.196621 1.420335 20 8 0 -1.869565 -1.032126 -0.192229 21 8 0 -1.693279 1.253365 -0.257874 22 1 0 -3.459178 0.248505 0.055359 23 1 0 2.582082 -1.531469 -1.182264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516551 0.000000 3 C 2.401564 2.589675 0.000000 4 C 1.338643 2.401197 1.516584 0.000000 5 H 1.086005 2.282367 3.437549 2.143533 0.000000 6 C 2.457276 1.547113 2.534483 2.849376 3.310028 7 H 2.738059 2.173664 3.290065 3.262922 3.331031 8 C 2.850936 2.532854 1.552770 2.460796 3.864212 9 H 3.267068 3.291601 2.175357 2.741519 4.139797 10 H 3.341760 3.682399 1.093163 2.185137 4.299490 11 H 2.183710 1.093811 3.683021 3.340819 2.508314 12 C 2.872957 2.536573 1.552181 2.484698 3.868824 13 H 3.861445 3.280262 2.168437 3.432111 4.892978 14 H 3.291518 3.288614 2.174391 2.772934 4.137805 15 C 2.480443 1.552282 2.537002 2.869584 3.311739 16 H 3.431671 2.172209 3.290367 3.864432 4.235244 17 H 2.754559 2.171453 3.277787 3.271920 3.315345 18 C 4.489684 3.382908 3.387393 4.491110 5.471489 19 H 4.792945 3.604506 3.608937 4.794473 5.788790 20 O 4.141532 3.479108 2.487828 3.753919 5.184813 21 O 3.752313 2.484682 3.483693 4.142351 4.585074 22 H 5.469570 4.360363 4.364705 5.470999 6.416496 23 H 2.143579 3.437407 2.282413 1.086180 2.551269 6 7 8 9 10 6 C 0.000000 7 H 1.095609 0.000000 8 C 1.551224 2.200784 0.000000 9 H 2.205738 2.355933 1.095088 0.000000 10 H 3.485011 4.165805 2.177915 2.472643 0.000000 11 H 2.174373 2.474336 3.484423 4.169319 4.775365 12 C 2.958049 3.964875 2.519419 3.473177 2.198073 13 H 3.337531 4.404026 2.740935 3.725403 2.516021 14 H 3.960947 4.911117 3.472736 4.311918 2.506983 15 C 2.520982 3.476245 2.962405 3.968887 3.500747 16 H 2.756898 3.743046 3.355857 4.422855 4.193757 17 H 3.470450 4.310231 3.958822 4.906528 4.172602 18 C 2.318784 3.090949 2.318498 3.091803 3.956127 19 H 2.967913 3.902341 2.968505 3.902948 4.155588 20 O 2.363604 3.095156 1.423940 2.045499 2.792873 21 O 1.424493 2.045671 2.363204 3.097448 4.331001 22 H 3.142723 3.671999 3.141723 3.672348 4.821968 23 H 3.862418 4.134124 3.313451 3.333454 2.510664 11 12 13 14 15 11 H 0.000000 12 C 3.500531 0.000000 13 H 4.184164 1.094315 0.000000 14 H 4.183537 1.093916 1.756954 0.000000 15 C 2.197713 1.554610 2.202384 2.198947 0.000000 16 H 2.515969 2.201821 2.349092 2.924886 1.094217 17 H 2.507220 2.197945 2.934467 2.339375 1.093720 18 C 3.952251 3.316121 2.885171 4.380236 3.321900 19 H 4.151169 3.056545 2.404458 4.019018 3.062192 20 O 4.327712 2.924529 2.572793 3.920704 3.485626 21 O 2.790093 3.483208 3.465080 4.558057 2.932476 22 H 4.818239 4.388631 3.864644 5.438020 4.394696 23 H 4.298364 3.318166 4.240375 3.337367 3.865539 16 17 18 19 20 16 H 0.000000 17 H 1.757594 0.000000 18 C 2.908041 4.389605 0.000000 19 H 2.423945 4.032080 1.102778 0.000000 20 O 3.483453 4.558736 1.413121 2.071412 0.000000 21 O 2.597810 3.931556 1.413220 2.072331 2.293220 22 H 3.887717 5.448721 1.098158 1.795088 2.056255 23 H 4.895159 4.116320 5.473561 5.791441 4.587665 21 22 23 21 O 0.000000 22 H 2.055787 0.000000 23 H 5.185412 6.418476 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 2.022300 0.670892 -0.667984 2 6 0 0.796496 1.293911 -0.028315 3 6 0 0.799496 -1.295759 -0.031947 4 6 0 2.023476 -0.667749 -0.670307 5 1 0 2.835445 1.278623 -1.053815 6 6 0 -0.427973 0.776864 -0.820083 7 1 0 -0.400092 1.177926 -1.839265 8 6 0 -0.430213 -0.774354 -0.823811 9 1 0 -0.402239 -1.178005 -1.841406 10 1 0 0.819977 -2.388230 -0.065032 11 1 0 0.818156 2.387128 -0.057120 12 6 0 0.698496 -0.780199 1.428623 13 1 0 -0.217421 -1.174426 1.879407 14 1 0 1.534591 -1.178180 2.011038 15 6 0 0.705670 0.774392 1.431627 16 1 0 -0.199498 1.174521 1.898401 17 1 0 1.554988 1.161089 2.002020 18 6 0 -2.313973 0.000893 0.283380 19 1 0 -2.256543 -0.000276 1.384661 20 8 0 -1.675021 -1.145512 -0.240458 21 8 0 -1.674863 1.147708 -0.239635 22 1 0 -3.367946 0.001557 -0.024992 23 1 0 2.837013 -1.272638 -1.060247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0198543 1.1803853 1.0795782 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.0605900589 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= 225 RedAO= T EigKep= 6.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000973 -0.000150 0.000614 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=329173426. 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) = -500.601534046 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559965 0.000769882 0.000820693 2 6 0.002167767 0.000533142 -0.001091092 3 6 0.000121339 0.000635071 -0.002017830 4 6 -0.000684818 -0.000966894 0.001072575 5 1 -0.000197220 -0.000006039 -0.000502684 6 6 0.000418300 -0.000459460 -0.001968567 7 1 -0.000271519 0.000555824 0.000746762 8 6 0.002761905 -0.001045318 0.000036688 9 1 -0.000532346 0.000057313 0.000286379 10 1 0.000368831 -0.000149169 0.000692117 11 1 0.000210422 -0.000195038 0.000708624 12 6 -0.000178488 -0.000325810 0.001066100 13 1 0.000070202 0.000129535 -0.000099167 14 1 0.000141649 0.000143371 -0.000332609 15 6 -0.000412727 0.000004560 0.000969206 16 1 -0.000091335 -0.000004120 -0.000224149 17 1 0.000055257 -0.000047977 -0.000125452 18 6 0.000600021 0.000071320 0.000255119 19 1 0.000085674 0.000054649 -0.000016194 20 8 -0.002150507 -0.000634789 -0.000056172 21 8 -0.001904625 0.000843799 0.000123352 22 1 0.000182034 -0.000041252 0.000002485 23 1 -0.000199852 0.000077399 -0.000346185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761905 RMS 0.000791965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621782 RMS 0.000313722 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -5.27D-05 DEPred=-4.92D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.8994D+00 6.5048D-01 Trust test= 1.07D+00 RLast= 2.17D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00677 0.01744 0.01943 0.02065 Eigenvalues --- 0.02372 0.02802 0.03470 0.03751 0.04328 Eigenvalues --- 0.04542 0.04897 0.05036 0.05355 0.05554 Eigenvalues --- 0.05894 0.06231 0.06526 0.07026 0.07407 Eigenvalues --- 0.07899 0.07905 0.08020 0.08671 0.08865 Eigenvalues --- 0.09658 0.09874 0.09946 0.11091 0.11249 Eigenvalues --- 0.11905 0.12326 0.12431 0.15965 0.15989 Eigenvalues --- 0.17063 0.19513 0.21189 0.23578 0.26822 Eigenvalues --- 0.28481 0.29296 0.31162 0.32390 0.32476 Eigenvalues --- 0.32509 0.32747 0.33792 0.33993 0.34368 Eigenvalues --- 0.34844 0.34973 0.35305 0.35390 0.36571 Eigenvalues --- 0.37049 0.37547 0.38143 0.41273 0.43778 Eigenvalues --- 0.44275 0.48502 0.64371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.37136464D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25339 -4.49993 2.51647 0.78954 -0.05947 Iteration 1 RMS(Cart)= 0.00567865 RMS(Int)= 0.00029106 Iteration 2 RMS(Cart)= 0.00002683 RMS(Int)= 0.00028989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86587 -0.00090 -0.00334 0.00017 -0.00324 2.86263 R2 2.52967 0.00067 0.00033 0.00047 0.00061 2.53028 R3 2.05225 0.00005 0.00015 -0.00002 0.00013 2.05238 R4 2.92362 0.00123 0.00683 -0.00063 0.00625 2.92987 R5 2.06700 -0.00021 -0.00087 0.00018 -0.00068 2.06632 R6 2.93339 0.00064 0.00316 -0.00027 0.00292 2.93631 R7 2.86593 -0.00099 -0.00378 0.00015 -0.00372 2.86221 R8 2.93431 -0.00030 -0.00335 0.00040 -0.00290 2.93141 R9 2.06578 0.00013 0.00037 -0.00005 0.00033 2.06611 R10 2.93320 0.00063 0.00297 -0.00014 0.00283 2.93603 R11 2.05258 -0.00006 -0.00027 0.00017 -0.00011 2.05247 R12 2.07040 -0.00052 -0.00164 0.00002 -0.00161 2.06879 R13 2.93139 0.00095 0.00310 0.00058 0.00369 2.93508 R14 2.69190 0.00149 0.00497 -0.00028 0.00465 2.69655 R15 2.06942 -0.00026 -0.00059 -0.00020 -0.00079 2.06863 R16 2.69086 0.00162 0.00550 -0.00010 0.00537 2.69623 R17 2.06796 -0.00014 -0.00047 -0.00032 -0.00079 2.06717 R18 2.06720 -0.00012 -0.00058 0.00019 -0.00040 2.06680 R19 2.93779 0.00011 0.00011 -0.00068 -0.00052 2.93727 R20 2.06777 -0.00003 -0.00029 -0.00019 -0.00047 2.06729 R21 2.06683 -0.00003 -0.00011 -0.00003 -0.00014 2.06669 R22 2.08395 -0.00001 -0.00004 -0.00038 -0.00043 2.08352 R23 2.67041 0.00019 0.00025 -0.00024 0.00013 2.67054 R24 2.67060 0.00001 -0.00051 0.00029 -0.00012 2.67048 R25 2.07522 -0.00018 0.00021 -0.00054 -0.00033 2.07489 A1 1.99572 0.00004 0.00080 0.00003 0.00090 1.99662 A2 2.12370 0.00004 0.00055 0.00000 0.00065 2.12436 A3 2.16316 -0.00008 -0.00123 -0.00002 -0.00115 2.16201 A4 1.86144 -0.00026 -0.00251 -0.00011 -0.00258 1.85885 A5 1.96435 0.00019 0.00276 -0.00035 0.00232 1.96667 A6 1.88231 0.00011 0.00451 -0.00063 0.00393 1.88625 A7 1.91369 0.00023 0.00472 -0.00067 0.00409 1.91778 A8 1.89987 0.00001 -0.00413 0.00128 -0.00293 1.89695 A9 1.93952 -0.00028 -0.00549 0.00052 -0.00492 1.93460 A10 1.86027 -0.00009 -0.00028 -0.00092 -0.00114 1.85913 A11 1.96706 0.00007 0.00033 -0.00028 0.00001 1.96707 A12 1.88709 -0.00001 0.00058 -0.00065 -0.00004 1.88705 A13 1.91238 0.00011 0.00490 -0.00021 0.00469 1.91707 A14 1.89315 0.00024 0.00098 0.00175 0.00269 1.89584 A15 1.94082 -0.00030 -0.00629 0.00034 -0.00593 1.93489 A16 1.99616 0.00022 0.00083 -0.00041 0.00045 1.99662 A17 2.16298 -0.00017 -0.00129 0.00019 -0.00100 2.16198 A18 2.12349 -0.00004 0.00058 0.00020 0.00088 2.12438 A19 1.91091 -0.00005 0.00009 0.00002 0.00020 1.91110 A20 1.91407 -0.00036 -0.00169 -0.00051 -0.00220 1.91187 A21 1.97930 0.00030 -0.00085 0.00212 0.00090 1.98021 A22 1.94321 0.00046 0.00614 0.00015 0.00618 1.94939 A23 1.88182 -0.00031 -0.00302 -0.00168 -0.00476 1.87706 A24 1.83387 -0.00001 -0.00056 -0.00010 -0.00011 1.83376 A25 1.91073 0.00011 0.00073 0.00019 0.00091 1.91164 A26 1.90697 0.00009 0.00419 -0.00107 0.00318 1.91015 A27 1.97781 0.00028 -0.00003 0.00228 0.00191 1.97972 A28 1.95066 0.00001 -0.00082 0.00064 -0.00026 1.95040 A29 1.83478 -0.00021 -0.00145 0.00025 -0.00069 1.83409 A30 1.88277 -0.00028 -0.00296 -0.00221 -0.00530 1.87747 A31 1.89909 -0.00003 0.00098 0.00017 0.00114 1.90023 A32 1.90754 -0.00003 -0.00374 0.00043 -0.00331 1.90422 A33 1.91099 0.00000 -0.00038 -0.00012 -0.00048 1.91051 A34 1.86432 0.00012 0.00419 -0.00109 0.00310 1.86742 A35 1.94262 0.00008 0.00014 0.00036 0.00052 1.94314 A36 1.93826 -0.00014 -0.00118 0.00024 -0.00096 1.93731 A37 1.91042 0.00001 0.00011 0.00029 0.00045 1.91087 A38 1.90416 -0.00002 -0.00318 0.00045 -0.00274 1.90142 A39 1.90363 -0.00013 -0.00088 0.00017 -0.00072 1.90291 A40 1.94194 0.00011 0.00079 0.00025 0.00106 1.94300 A41 1.93708 -0.00007 0.00030 -0.00057 -0.00030 1.93678 A42 1.86567 0.00009 0.00275 -0.00059 0.00218 1.86785 A43 1.92387 -0.00007 0.00052 -0.00004 0.00013 1.92400 A44 1.92505 -0.00012 -0.00124 0.00126 -0.00034 1.92472 A45 1.90753 0.00007 0.00031 -0.00044 -0.00011 1.90743 A46 1.89300 0.00065 0.00055 0.00053 0.00269 1.89568 A47 1.90748 -0.00027 -0.00007 -0.00106 -0.00159 1.90590 A48 1.90670 -0.00027 -0.00010 -0.00026 -0.00081 1.90590 A49 1.91312 -0.00023 -0.00131 -0.00151 -0.00082 1.91230 A50 1.91282 -0.00025 -0.00131 -0.00131 -0.00066 1.91216 D1 -1.02576 -0.00015 -0.00110 0.00016 -0.00089 -1.02665 D2 -3.12499 -0.00038 -0.00688 0.00126 -0.00560 -3.13059 D3 1.01257 -0.00022 -0.00500 0.00128 -0.00366 1.00890 D4 2.15152 -0.00016 -0.01606 -0.00012 -0.01614 2.13538 D5 0.05230 -0.00038 -0.02184 0.00099 -0.02086 0.03144 D6 -2.09333 -0.00022 -0.01997 0.00100 -0.01892 -2.11225 D7 -0.00080 0.00010 0.00141 -0.00169 -0.00029 -0.00108 D8 -3.10731 0.00005 -0.01246 -0.00103 -0.01357 -3.12088 D9 3.10418 0.00011 0.01672 -0.00141 0.01539 3.11957 D10 -0.00233 0.00006 0.00285 -0.00075 0.00210 -0.00023 D11 -1.16305 -0.00030 -0.00630 0.00088 -0.00541 -1.16846 D12 0.97387 0.00001 0.00030 0.00075 0.00098 0.97485 D13 3.01775 -0.00006 -0.00200 0.00160 -0.00008 3.01768 D14 0.96846 -0.00010 -0.00179 0.00001 -0.00182 0.96663 D15 3.10538 0.00021 0.00481 -0.00013 0.00456 3.10994 D16 -1.13393 0.00014 0.00252 0.00073 0.00351 -1.13042 D17 3.09352 -0.00030 -0.00822 0.00104 -0.00719 3.08633 D18 -1.05275 0.00001 -0.00162 0.00091 -0.00081 -1.05355 D19 0.99113 -0.00006 -0.00391 0.00176 -0.00186 0.98927 D20 -0.96643 0.00027 0.00907 0.00082 0.00987 -0.95656 D21 -3.09512 0.00014 0.01001 0.00004 0.01001 -3.08512 D22 1.15596 0.00012 0.00896 0.00040 0.00933 1.16529 D23 1.04674 0.00003 0.00628 0.00101 0.00739 1.05413 D24 -1.08195 -0.00010 0.00721 0.00024 0.00753 -1.07443 D25 -3.11406 -0.00013 0.00617 0.00060 0.00685 -3.10721 D26 -3.12717 0.00015 0.00615 0.00135 0.00749 -3.11968 D27 1.02732 0.00002 0.00708 0.00057 0.00762 1.03494 D28 -1.00479 -0.00001 0.00604 0.00093 0.00695 -0.99784 D29 1.02470 0.00026 0.00107 0.00152 0.00254 1.02725 D30 -2.15109 0.00031 0.01462 0.00088 0.01547 -2.13562 D31 3.12314 0.00038 0.00714 0.00050 0.00758 3.13072 D32 -0.05266 0.00043 0.02069 -0.00015 0.02051 -0.03215 D33 -1.00759 0.00004 -0.00021 0.00028 0.00003 -1.00756 D34 2.09980 0.00008 0.01334 -0.00036 0.01296 2.11276 D35 -0.97182 -0.00006 -0.00003 -0.00055 -0.00051 -0.97233 D36 1.16966 0.00008 0.00219 -0.00032 0.00182 1.17147 D37 -3.01370 -0.00003 0.00130 -0.00239 -0.00143 -3.01512 D38 -3.10513 -0.00015 -0.00312 0.00047 -0.00253 -3.10766 D39 -0.96365 -0.00002 -0.00090 0.00069 -0.00021 -0.96386 D40 1.13618 -0.00013 -0.00179 -0.00138 -0.00345 1.13273 D41 1.05642 0.00000 0.00099 -0.00091 0.00019 1.05661 D42 -3.08529 0.00013 0.00321 -0.00069 0.00251 -3.08278 D43 -0.98546 0.00003 0.00232 -0.00276 -0.00073 -0.98619 D44 3.07718 -0.00004 0.00421 0.00250 0.00674 3.08392 D45 -1.17617 0.00007 0.00769 0.00153 0.00924 -1.16693 D46 0.95049 -0.00011 0.00366 0.00203 0.00567 0.95616 D47 1.06635 -0.00005 0.00373 0.00301 0.00670 1.07306 D48 3.09618 0.00006 0.00721 0.00204 0.00921 3.10539 D49 -1.06034 -0.00013 0.00318 0.00254 0.00564 -1.05470 D50 -1.03774 -0.00016 0.00093 0.00193 0.00284 -1.03490 D51 0.99210 -0.00005 0.00441 0.00095 0.00534 0.99744 D52 3.11876 -0.00023 0.00038 0.00145 0.00177 3.12053 D53 -0.00101 0.00003 -0.00043 -0.00043 -0.00088 -0.00189 D54 -2.11627 -0.00015 -0.00569 0.00037 -0.00535 -2.12162 D55 2.12905 0.00030 -0.00091 0.00253 0.00148 2.13053 D56 2.11658 0.00003 0.00258 -0.00066 0.00193 2.11852 D57 0.00133 -0.00016 -0.00268 0.00015 -0.00253 -0.00121 D58 -2.03654 0.00030 0.00209 0.00231 0.00430 -2.03225 D59 -2.13412 -0.00012 0.00181 -0.00262 -0.00070 -2.13481 D60 2.03381 -0.00030 -0.00345 -0.00182 -0.00516 2.02865 D61 -0.00406 0.00015 0.00133 0.00034 0.00166 -0.00239 D62 -1.93318 0.00023 -0.00351 0.00352 -0.00008 -1.93326 D63 2.23122 0.00033 -0.00100 0.00332 0.00244 2.23366 D64 0.15705 -0.00005 -0.00638 0.00401 -0.00234 0.15470 D65 1.93555 -0.00004 0.00419 -0.00294 0.00134 1.93689 D66 -0.15036 -0.00019 0.00422 -0.00460 -0.00038 -0.15075 D67 -2.23412 0.00006 0.00739 -0.00439 0.00287 -2.23125 D68 0.01026 -0.00012 -0.00801 -0.00201 -0.01003 0.00022 D69 2.11612 -0.00007 -0.01140 -0.00109 -0.01247 2.10365 D70 -2.09185 0.00007 -0.00719 -0.00205 -0.00924 -2.10109 D71 -2.09008 -0.00013 -0.00908 -0.00238 -0.01148 -2.10156 D72 0.01579 -0.00008 -0.01246 -0.00146 -0.01392 0.00187 D73 2.09099 0.00006 -0.00826 -0.00242 -0.01068 2.08031 D74 2.11836 -0.00025 -0.01368 -0.00140 -0.01509 2.10327 D75 -2.05895 -0.00020 -0.01706 -0.00048 -0.01753 -2.07648 D76 0.01625 -0.00005 -0.01285 -0.00144 -0.01430 0.00196 D77 -1.85496 0.00008 -0.00733 0.00561 -0.00193 -1.85689 D78 0.25426 0.00029 -0.00822 0.00746 -0.00057 0.25369 D79 2.33145 0.00020 -0.00799 0.00684 -0.00088 2.33057 D80 1.85143 0.00007 0.00937 -0.00621 0.00337 1.85479 D81 -0.25706 -0.00018 0.00918 -0.00726 0.00171 -0.25535 D82 -2.33474 -0.00009 0.00894 -0.00614 0.00252 -2.33222 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.022825 0.001800 NO RMS Displacement 0.005675 0.001200 NO Predicted change in Energy=-5.890119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936403 0.477715 -0.813695 2 6 0 0.793080 1.212334 -0.144456 3 6 0 0.593464 -1.369340 -0.073963 4 6 0 1.832747 -0.856750 -0.777875 5 1 0 2.771470 1.008211 -1.261797 6 6 0 -0.501250 0.772586 -0.875988 7 1 0 -0.485647 1.148551 -1.904043 8 6 0 -0.622238 -0.775264 -0.832565 9 1 0 -0.670968 -1.206677 -1.837459 10 1 0 0.531259 -2.460900 -0.070310 11 1 0 0.900428 2.299105 -0.199590 12 6 0 0.595119 -0.810406 1.375696 13 1 0 -0.324811 -1.124757 1.877222 14 1 0 1.428206 -1.253067 1.929057 15 6 0 0.715093 0.738714 1.333374 16 1 0 -0.142595 1.217476 1.814953 17 1 0 1.609825 1.076610 1.863792 18 6 0 -2.398352 0.175129 0.318756 19 1 0 -2.300743 0.199272 1.416715 20 8 0 -1.871191 -1.032298 -0.192440 21 8 0 -1.694146 1.255324 -0.259418 22 1 0 -3.459658 0.249321 0.047282 23 1 0 2.574041 -1.532882 -1.193797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514838 0.000000 3 C 2.400479 2.590339 0.000000 4 C 1.338964 2.400674 1.514616 0.000000 5 H 1.086075 2.281259 3.436191 2.143237 0.000000 6 C 2.456213 1.550422 2.535645 2.848141 3.303796 7 H 2.739562 2.176087 3.294457 3.265645 3.322798 8 C 2.849027 2.535185 1.551237 2.456945 3.857755 9 H 3.268585 3.295650 2.176044 2.741123 4.133702 10 H 3.341034 3.683299 1.093337 2.183532 4.298013 11 H 2.183536 1.093451 3.683409 3.341115 2.509081 12 C 2.872583 2.538017 1.553680 2.484298 3.873015 13 H 3.862905 3.286161 2.170293 3.431679 4.897953 14 H 3.282768 3.283450 2.173109 2.765538 4.135129 15 C 2.483873 1.553827 2.537574 2.872634 3.322081 16 H 3.432094 2.171358 3.286549 3.863566 4.242871 17 H 2.763017 2.172223 3.281852 3.281155 3.335176 18 C 4.490446 3.387565 3.389776 4.491054 5.469847 19 H 4.796423 3.610442 3.613738 4.797619 5.792768 20 O 4.142930 3.484110 2.490414 3.754026 5.182809 21 O 3.754036 2.490253 3.486605 4.143504 4.583400 22 H 5.469087 4.364624 4.366070 5.469353 6.412219 23 H 2.143259 3.436444 2.281109 1.086123 2.549658 6 7 8 9 10 6 C 0.000000 7 H 1.094755 0.000000 8 C 1.553178 2.206306 0.000000 9 H 2.206969 2.363445 1.094671 0.000000 10 H 3.488642 4.174303 2.180127 2.478153 0.000000 11 H 2.180018 2.479947 3.488683 4.176411 4.776049 12 C 2.962764 3.970170 2.521826 3.476258 2.195254 13 H 3.348314 4.414947 2.748372 3.731674 2.512172 14 H 3.961610 4.911543 3.472631 4.312230 2.502167 15 C 2.522284 3.477155 2.961735 3.969873 3.498807 16 H 2.750950 3.735420 3.348196 4.415406 4.187928 17 H 3.472098 4.311931 3.960035 4.910669 4.173491 18 C 2.320207 3.089793 2.320209 3.089095 3.960131 19 H 2.970413 3.901684 2.970919 3.901603 4.160287 20 O 2.366767 3.099261 1.426784 2.043779 2.797782 21 O 1.426953 2.043688 2.366594 3.098153 4.335724 22 H 3.142994 3.668927 3.142428 3.667284 4.825613 23 H 3.856631 4.129918 3.304644 3.324274 2.509263 11 12 13 14 15 11 H 0.000000 12 C 3.499114 0.000000 13 H 4.187743 1.093899 0.000000 14 H 4.174640 1.093705 1.758470 0.000000 15 C 2.195256 1.554335 2.202203 2.197854 0.000000 16 H 2.513206 2.202152 2.350136 2.929850 1.093965 17 H 2.501056 2.197430 2.930702 2.337658 1.093646 18 C 3.957513 3.324044 2.901395 4.390371 3.322742 19 H 4.155628 3.067108 2.422691 4.034457 3.064835 20 O 4.333610 2.931036 2.585216 3.928805 3.486181 21 O 2.797298 3.490211 3.479238 4.564047 2.933991 22 H 4.824200 4.396466 3.881242 5.448803 4.395689 23 H 4.298087 3.322710 4.242766 3.338181 3.873297 16 17 18 19 20 16 H 0.000000 17 H 1.758751 0.000000 18 C 2.900609 4.389224 0.000000 19 H 2.419285 4.032635 1.102553 0.000000 20 O 3.475508 4.559940 1.413188 2.071390 0.000000 21 O 2.590706 3.931435 1.413156 2.071866 2.295440 22 H 3.881352 5.448281 1.097986 1.794696 2.055052 23 H 4.898689 4.133764 5.470815 5.794709 4.584037 21 22 23 21 O 0.000000 22 H 2.055027 0.000000 23 H 5.183105 6.412648 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 2.021130 0.672371 -0.668839 2 6 0 0.799013 1.295411 -0.026200 3 6 0 0.801523 -1.294919 -0.032735 4 6 0 2.021977 -0.666587 -0.672852 5 1 0 2.827899 1.279433 -1.069037 6 6 0 -0.428139 0.778110 -0.820120 7 1 0 -0.403704 1.184585 -1.836323 8 6 0 -0.427979 -0.775066 -0.822932 9 1 0 -0.404701 -1.178857 -1.840141 10 1 0 0.825675 -2.387630 -0.060736 11 1 0 0.822141 2.388400 -0.047953 12 6 0 0.704573 -0.780960 1.430265 13 1 0 -0.205819 -1.180833 1.886228 14 1 0 1.548669 -1.173632 2.004289 15 6 0 0.703263 0.773370 1.434171 16 1 0 -0.207050 1.169289 1.893885 17 1 0 1.547948 1.164021 2.008593 18 6 0 -2.315613 -0.000667 0.281838 19 1 0 -2.261511 -0.001689 1.383062 20 8 0 -1.675867 -1.147588 -0.240081 21 8 0 -1.677757 1.147851 -0.238794 22 1 0 -3.368519 -0.001357 -0.029548 23 1 0 2.829475 -1.270213 -1.076889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168599 1.1790410 1.0785960 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7236934106 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= 225 RedAO= T EigKep= 6.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 -0.000312 -0.000443 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=329173426. 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) = -500.601604441 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169969 0.000378104 0.000154358 2 6 0.000418655 -0.000040474 -0.000238504 3 6 0.000047652 0.000062342 -0.000362947 4 6 -0.000126454 -0.000325896 0.000232248 5 1 -0.000053950 0.000001870 -0.000119796 6 6 0.000179043 -0.000023782 -0.000150657 7 1 0.000019873 0.000103624 0.000162716 8 6 0.000589376 -0.000212303 0.000057411 9 1 -0.000044814 -0.000013067 0.000063669 10 1 0.000077647 -0.000037068 0.000166994 11 1 0.000025207 -0.000034891 0.000146817 12 6 -0.000091892 0.000076546 0.000092643 13 1 -0.000093570 0.000005929 0.000027149 14 1 0.000015910 0.000003424 -0.000094520 15 6 -0.000058277 -0.000097458 0.000107741 16 1 -0.000049762 0.000046133 -0.000031509 17 1 -0.000012549 0.000036076 0.000002813 18 6 0.000276814 -0.000025665 0.000393953 19 1 0.000144043 0.000023574 0.000147655 20 8 -0.000530266 0.000057598 -0.000404480 21 8 -0.000508680 -0.000026339 -0.000341114 22 1 0.000003891 0.000019556 0.000067864 23 1 -0.000057929 0.000022167 -0.000080503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589376 RMS 0.000190437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314368 RMS 0.000077056 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.04D-05 DEPred=-5.89D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 2.8994D+00 2.2573D-01 Trust test= 1.20D+00 RLast= 7.52D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00025 0.00589 0.01586 0.01750 0.02065 Eigenvalues --- 0.02389 0.02801 0.03463 0.03821 0.04318 Eigenvalues --- 0.04420 0.04916 0.05034 0.05365 0.05397 Eigenvalues --- 0.05864 0.06298 0.06442 0.07093 0.07487 Eigenvalues --- 0.07886 0.07905 0.08093 0.08437 0.08869 Eigenvalues --- 0.08936 0.09766 0.10379 0.11077 0.11699 Eigenvalues --- 0.12327 0.12371 0.12885 0.15982 0.16009 Eigenvalues --- 0.17061 0.19568 0.21438 0.23198 0.26782 Eigenvalues --- 0.28830 0.30052 0.30988 0.32219 0.32494 Eigenvalues --- 0.32511 0.32777 0.33805 0.34042 0.34578 Eigenvalues --- 0.34785 0.35304 0.35384 0.36065 0.36688 Eigenvalues --- 0.37043 0.37449 0.39322 0.40996 0.42071 Eigenvalues --- 0.44371 0.45438 0.52296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.92750003D-05. DidBck=F Rises=F En-DIIS coefs: 0.83935 0.16065 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04653218 RMS(Int)= 0.11351132 Iteration 2 RMS(Cart)= 0.07359092 RMS(Int)= 0.06253991 Iteration 3 RMS(Cart)= 0.07132613 RMS(Int)= 0.02305571 Iteration 4 RMS(Cart)= 0.02680618 RMS(Int)= 0.01642955 Iteration 5 RMS(Cart)= 0.00112577 RMS(Int)= 0.01639998 Iteration 6 RMS(Cart)= 0.00003009 RMS(Int)= 0.01639997 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.01639997 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.01639997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86263 -0.00025 0.00052 0.00214 0.00628 2.86891 R2 2.53028 0.00031 -0.00010 0.00262 0.01112 2.54140 R3 2.05238 0.00001 -0.00002 0.00033 0.00031 2.05269 R4 2.92987 0.00003 -0.00100 0.01473 0.01278 2.94266 R5 2.06632 -0.00004 0.00011 -0.00069 -0.00058 2.06574 R6 2.93631 0.00006 -0.00047 0.00630 0.00389 2.94020 R7 2.86221 -0.00018 0.00060 -0.00652 -0.00246 2.85975 R8 2.93141 -0.00017 0.00047 0.00532 0.00483 2.93624 R9 2.06611 0.00003 -0.00005 0.00151 0.00146 2.06756 R10 2.93603 0.00007 -0.00045 0.00053 -0.00182 2.93421 R11 2.05247 -0.00002 0.00002 0.00008 0.00010 2.05258 R12 2.06879 -0.00012 0.00026 -0.00656 -0.00630 2.06249 R13 2.93508 0.00008 -0.00059 0.00595 0.00662 2.94170 R14 2.69655 0.00021 -0.00075 0.02275 0.02416 2.72071 R15 2.06863 -0.00005 0.00013 -0.00660 -0.00648 2.06215 R16 2.69623 0.00025 -0.00086 0.01367 0.01242 2.70865 R17 2.06717 0.00009 0.00013 -0.00083 -0.00071 2.06646 R18 2.06680 -0.00004 0.00006 0.00034 0.00040 2.06721 R19 2.93727 -0.00002 0.00008 0.01238 0.00671 2.94397 R20 2.06729 0.00005 0.00008 -0.00171 -0.00164 2.06566 R21 2.06669 0.00000 0.00002 0.00019 0.00021 2.06691 R22 2.08352 0.00016 0.00007 0.00584 0.00591 2.08943 R23 2.67054 0.00003 -0.00002 0.00030 -0.00383 2.66670 R24 2.67048 -0.00002 0.00002 -0.00327 -0.00547 2.66501 R25 2.07489 -0.00002 0.00005 -0.01916 -0.01911 2.05578 A1 1.99662 -0.00001 -0.00014 0.00099 -0.00077 1.99585 A2 2.12436 0.00001 -0.00011 -0.00128 -0.00058 2.12377 A3 2.16201 0.00000 0.00018 0.00052 0.00147 2.16348 A4 1.85885 -0.00004 0.00042 -0.00603 -0.01130 1.84755 A5 1.96667 0.00002 -0.00037 0.00148 0.00546 1.97213 A6 1.88625 0.00011 -0.00063 -0.01560 -0.01636 1.86989 A7 1.91778 0.00007 -0.00066 0.00531 0.00511 1.92289 A8 1.89695 -0.00011 0.00047 0.02106 0.02687 1.92381 A9 1.93460 -0.00006 0.00079 -0.00556 -0.00913 1.92546 A10 1.85913 -0.00002 0.00018 -0.00607 -0.01167 1.84745 A11 1.96707 0.00002 0.00000 -0.00071 0.00369 1.97076 A12 1.88705 0.00006 0.00001 -0.00823 -0.00840 1.87865 A13 1.91707 0.00007 -0.00075 -0.00726 -0.00765 1.90941 A14 1.89584 -0.00008 -0.00043 0.02477 0.02979 1.92563 A15 1.93489 -0.00005 0.00095 -0.00150 -0.00475 1.93014 A16 1.99662 0.00001 -0.00007 -0.00022 -0.00201 1.99460 A17 2.16198 -0.00001 0.00016 -0.00012 0.00085 2.16283 A18 2.12438 0.00001 -0.00014 0.00057 0.00128 2.12566 A19 1.91110 -0.00001 -0.00003 -0.00133 -0.00927 1.90184 A20 1.91187 0.00000 0.00035 -0.00306 -0.00234 1.90953 A21 1.98021 -0.00003 -0.00015 0.05901 0.07794 2.05815 A22 1.94939 0.00004 -0.00099 0.02224 0.03242 1.98180 A23 1.87706 0.00001 0.00076 -0.05752 -0.04906 1.82800 A24 1.83376 -0.00001 0.00002 -0.01922 -0.04896 1.78480 A25 1.91164 0.00004 -0.00015 -0.00048 -0.00024 1.91140 A26 1.91015 0.00004 -0.00051 -0.01002 -0.01860 1.89155 A27 1.97972 -0.00003 -0.00031 0.06992 0.08909 2.06881 A28 1.95040 -0.00002 0.00004 0.01271 0.02467 1.97507 A29 1.83409 -0.00005 0.00011 -0.01700 -0.04801 1.78608 A30 1.87747 0.00001 0.00085 -0.05473 -0.04595 1.83152 A31 1.90023 -0.00001 -0.00018 0.01560 0.01488 1.91510 A32 1.90422 -0.00004 0.00053 0.00260 0.00246 1.90668 A33 1.91051 0.00004 0.00008 -0.00404 -0.00210 1.90841 A34 1.86742 0.00003 -0.00050 -0.00942 -0.00964 1.85779 A35 1.94314 0.00001 -0.00008 0.00557 0.00283 1.94597 A36 1.93731 -0.00003 0.00015 -0.00986 -0.00818 1.92913 A37 1.91087 0.00000 -0.00007 -0.00024 0.00136 1.91223 A38 1.90142 -0.00002 0.00044 0.01676 0.01668 1.91811 A39 1.90291 -0.00002 0.00012 -0.00516 -0.00565 1.89726 A40 1.94300 0.00003 -0.00017 0.00546 0.00261 1.94561 A41 1.93678 0.00001 0.00005 -0.01010 -0.00848 1.92830 A42 1.86785 0.00000 -0.00035 -0.00653 -0.00658 1.86127 A43 1.92400 0.00006 -0.00002 0.03725 0.05233 1.97634 A44 1.92472 0.00002 0.00005 0.03828 0.05334 1.97806 A45 1.90743 0.00003 0.00002 0.00696 0.00586 1.91329 A46 1.89568 0.00002 -0.00043 -0.04915 -0.14199 1.75369 A47 1.90590 -0.00005 0.00025 -0.02120 0.00905 1.91495 A48 1.90590 -0.00008 0.00013 -0.01333 0.01632 1.92222 A49 1.91230 -0.00002 0.00013 -0.06758 -0.16939 1.74291 A50 1.91216 -0.00001 0.00011 -0.06725 -0.16404 1.74813 D1 -1.02665 -0.00001 0.00014 -0.00634 -0.01064 -1.03729 D2 -3.13059 -0.00008 0.00090 -0.00979 -0.01267 3.13992 D3 1.00890 -0.00010 0.00059 0.00732 0.00676 1.01566 D4 2.13538 0.00000 0.00259 -0.01803 -0.01756 2.11782 D5 0.03144 -0.00008 0.00335 -0.02149 -0.01960 0.01185 D6 -2.11225 -0.00009 0.00304 -0.00437 -0.00016 -2.11241 D7 -0.00108 0.00004 0.00005 0.00436 0.00440 0.00331 D8 -3.12088 0.00002 0.00218 -0.00758 -0.00302 -3.12390 D9 3.11957 0.00004 -0.00247 0.01632 0.01147 3.13104 D10 -0.00023 0.00001 -0.00034 0.00438 0.00406 0.00383 D11 -1.16846 -0.00004 0.00087 -0.02973 -0.03275 -1.20120 D12 0.97485 0.00001 -0.00016 -0.00491 0.00005 0.97489 D13 3.01768 -0.00003 0.00001 0.00552 -0.01465 3.00302 D14 0.96663 0.00000 0.00029 -0.02856 -0.03016 0.93647 D15 3.10994 0.00004 -0.00073 -0.00375 0.00263 3.11257 D16 -1.13042 0.00001 -0.00056 0.00668 -0.01206 -1.14248 D17 3.08633 -0.00009 0.00115 -0.01884 -0.02086 3.06547 D18 -1.05355 -0.00005 0.00013 0.00598 0.01194 -1.04162 D19 0.98927 -0.00008 0.00030 0.01641 -0.00276 0.98652 D20 -0.95656 0.00005 -0.00159 -0.01319 -0.01564 -0.97219 D21 -3.08512 0.00003 -0.00161 -0.03034 -0.03049 -3.11560 D22 1.16529 0.00005 -0.00150 -0.02899 -0.02871 1.13657 D23 1.05413 0.00001 -0.00119 -0.01756 -0.02392 1.03021 D24 -1.07443 -0.00001 -0.00121 -0.03471 -0.03877 -1.11320 D25 -3.10721 0.00001 -0.00110 -0.03336 -0.03700 3.13898 D26 -3.11968 -0.00001 -0.00120 -0.00085 -0.00582 -3.12550 D27 1.03494 -0.00003 -0.00122 -0.01800 -0.02067 1.01428 D28 -0.99784 0.00000 -0.00112 -0.01665 -0.01889 -1.01673 D29 1.02725 -0.00001 -0.00041 0.00627 0.01033 1.03758 D30 -2.13562 0.00001 -0.00249 0.01792 0.01757 -2.11805 D31 3.13072 0.00008 -0.00122 -0.00713 -0.00458 3.12614 D32 -0.03215 0.00010 -0.00330 0.00452 0.00265 -0.02949 D33 -1.00756 0.00007 0.00000 -0.01534 -0.01411 -1.02168 D34 2.11276 0.00009 -0.00208 -0.00369 -0.00688 2.10587 D35 -0.97233 -0.00001 0.00008 -0.01374 -0.01913 -0.99145 D36 1.17147 0.00002 -0.00029 -0.00475 -0.00076 1.17071 D37 -3.01512 0.00004 0.00023 -0.03542 -0.01466 -3.02978 D38 -3.10766 -0.00006 0.00041 -0.00493 -0.01219 -3.11985 D39 -0.96386 -0.00003 0.00003 0.00405 0.00618 -0.95768 D40 1.13273 -0.00001 0.00055 -0.02661 -0.00772 1.12501 D41 1.05661 0.00000 -0.00003 -0.01419 -0.02041 1.03619 D42 -3.08278 0.00003 -0.00040 -0.00521 -0.00205 -3.08483 D43 -0.98619 0.00006 0.00012 -0.03587 -0.01594 -1.00213 D44 3.08392 -0.00005 -0.00108 0.01859 0.01611 3.10003 D45 -1.16693 -0.00004 -0.00148 0.01747 0.01429 -1.15263 D46 0.95616 -0.00008 -0.00091 0.00444 0.00447 0.96063 D47 1.07306 -0.00001 -0.00108 0.01717 0.01890 1.09196 D48 3.10539 0.00000 -0.00148 0.01605 0.01709 3.12248 D49 -1.05470 -0.00004 -0.00091 0.00302 0.00726 -1.04744 D50 -1.03490 -0.00002 -0.00046 0.01112 0.01201 -1.02289 D51 0.99744 -0.00001 -0.00086 0.01000 0.01020 1.00763 D52 3.12053 -0.00005 -0.00028 -0.00303 0.00037 3.12090 D53 -0.00189 0.00002 0.00014 0.01060 0.01092 0.00903 D54 -2.12162 -0.00005 0.00086 0.01519 0.01831 -2.10331 D55 2.13053 -0.00002 -0.00024 0.08363 0.08815 2.21868 D56 2.11852 0.00004 -0.00031 0.02150 0.01928 2.13780 D57 -0.00121 -0.00003 0.00041 0.02609 0.02666 0.02545 D58 -2.03225 0.00000 -0.00069 0.09453 0.09651 -1.93574 D59 -2.13481 0.00006 0.00011 -0.04672 -0.05141 -2.18622 D60 2.02865 -0.00001 0.00083 -0.04213 -0.04403 1.98462 D61 -0.00239 0.00002 -0.00027 0.02631 0.02581 0.02342 D62 -1.93326 0.00014 0.00001 0.41453 0.39843 -1.53483 D63 2.23366 0.00017 -0.00039 0.41908 0.39732 2.63098 D64 0.15470 0.00012 0.00038 0.43108 0.40491 0.55961 D65 1.93689 -0.00015 -0.00022 -0.44717 -0.42975 1.50714 D66 -0.15075 -0.00015 0.00006 -0.47441 -0.44592 -0.59666 D67 -2.23125 -0.00011 -0.00046 -0.45378 -0.43125 -2.66250 D68 0.00022 0.00000 0.00161 0.00965 0.01126 0.01148 D69 2.10365 -0.00001 0.00200 0.03394 0.03484 2.13849 D70 -2.10109 0.00002 0.00148 0.02264 0.02273 -2.07836 D71 -2.10156 -0.00001 0.00184 -0.01074 -0.00781 -2.10937 D72 0.00187 -0.00002 0.00224 0.01355 0.01577 0.01764 D73 2.08031 0.00000 0.00172 0.00225 0.00367 2.08398 D74 2.10327 -0.00005 0.00242 0.00397 0.00780 2.11107 D75 -2.07648 -0.00006 0.00282 0.02826 0.03137 -2.04511 D76 0.00196 -0.00003 0.00230 0.01696 0.01927 0.02123 D77 -1.85689 0.00017 0.00031 0.72791 0.73783 -1.11906 D78 0.25369 0.00024 0.00009 0.76680 0.74231 0.99600 D79 2.33057 0.00012 0.00014 0.70971 0.68980 3.02036 D80 1.85479 -0.00013 -0.00054 -0.71013 -0.72039 1.13440 D81 -0.25535 -0.00023 -0.00028 -0.74838 -0.72408 -0.97943 D82 -2.33222 -0.00013 -0.00040 -0.68635 -0.66613 -2.99834 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 1.623483 0.001800 NO RMS Displacement 0.203849 0.001200 NO Predicted change in Energy=-4.324563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902731 0.480992 -0.749907 2 6 0 0.722046 1.224239 -0.151260 3 6 0 0.514193 -1.359471 -0.073691 4 6 0 1.794318 -0.858785 -0.706714 5 1 0 2.759178 1.007487 -1.161265 6 6 0 -0.522841 0.777960 -0.973403 7 1 0 -0.444120 1.182418 -1.984054 8 6 0 -0.641038 -0.773674 -0.931918 9 1 0 -0.602473 -1.233685 -1.920714 10 1 0 0.442299 -2.451171 -0.064070 11 1 0 0.833967 2.310698 -0.196453 12 6 0 0.452079 -0.795408 1.371613 13 1 0 -0.483146 -1.102578 1.847845 14 1 0 1.260085 -1.233605 1.964715 15 6 0 0.586959 0.755965 1.326325 16 1 0 -0.270355 1.246051 1.795039 17 1 0 1.473535 1.079377 1.879224 18 6 0 -2.120276 0.142191 0.376425 19 1 0 -1.441633 0.098067 1.248221 20 8 0 -1.989981 -0.966219 -0.487184 21 8 0 -1.820920 1.195941 -0.511738 22 1 0 -3.149865 0.221880 0.718573 23 1 0 2.554796 -1.540667 -1.076156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518161 0.000000 3 C 2.402626 2.593217 0.000000 4 C 1.344850 2.407755 1.513316 0.000000 5 H 1.086238 2.284075 3.438788 2.149544 0.000000 6 C 2.453883 1.557186 2.540380 2.849436 3.295395 7 H 2.742777 2.172746 3.321001 3.287660 3.311903 8 C 2.842196 2.541473 1.553793 2.447227 3.845336 9 H 3.253760 3.305557 2.162003 2.712739 4.110998 10 H 3.346762 3.687072 1.094107 2.185553 4.305123 11 H 2.190067 1.093143 3.686118 3.350860 2.517074 12 C 2.869571 2.543816 1.552717 2.474888 3.871512 13 H 3.866319 3.295905 2.180133 3.431043 4.900999 14 H 3.274448 3.287527 2.174234 2.749987 4.128138 15 C 2.473380 1.555888 2.537796 2.863282 3.312084 16 H 3.432837 2.184815 3.300971 3.866779 4.239660 17 H 2.730313 2.169928 3.268362 3.247530 3.301912 18 C 4.191419 3.086757 3.065619 4.183203 5.188670 19 H 3.914578 2.812173 2.774369 3.899836 4.927422 20 O 4.161328 3.502291 2.568368 3.792184 5.186947 21 O 3.799138 2.568545 3.489236 4.162915 4.629762 22 H 5.268045 4.093047 4.068621 5.257778 6.250421 23 H 2.149124 3.443707 2.280752 1.086176 2.557754 6 7 8 9 10 6 C 0.000000 7 H 1.091421 0.000000 8 C 1.556682 2.229812 0.000000 9 H 2.224961 2.422115 1.091244 0.000000 10 H 3.490797 4.204170 2.177332 2.453762 0.000000 11 H 2.189490 2.470231 3.497128 4.195127 4.779783 12 C 2.987484 3.996933 2.549831 3.484765 2.191537 13 H 3.390788 4.461635 2.803603 3.772726 2.516062 14 H 3.982179 4.932976 3.495181 4.308791 2.503439 15 C 2.553604 3.493365 2.991227 3.989576 3.498549 16 H 2.819066 3.783621 3.413648 4.479533 4.199239 17 H 3.494833 4.314272 3.975895 4.909134 4.159881 18 C 2.185871 3.076269 2.176859 3.077923 3.672377 19 H 2.498409 3.552246 2.480704 3.538348 3.430732 20 O 2.330465 3.040880 1.433356 2.012890 2.880988 21 O 1.439740 2.015807 2.334107 3.061521 4.315552 22 H 3.173840 3.943081 3.163774 3.946355 4.545478 23 H 3.854665 4.151261 3.289748 3.282661 2.513162 11 12 13 14 15 11 H 0.000000 12 C 3.500366 0.000000 13 H 4.190990 1.093525 0.000000 14 H 4.173045 1.093919 1.752051 0.000000 15 C 2.190219 1.557884 2.207101 2.195228 0.000000 16 H 2.513770 2.206525 2.358840 2.918857 1.093098 17 H 2.496725 2.194506 2.930958 2.324382 1.093759 18 C 3.709199 2.913160 2.528779 3.980241 2.933965 19 H 3.487288 2.097539 1.649180 3.096125 2.134038 20 O 4.335596 3.073754 2.782356 4.079980 3.591011 21 O 2.896638 3.560759 3.555343 4.639838 3.061035 22 H 4.590354 3.799387 3.184468 4.808218 3.823410 23 H 4.309077 3.311859 4.239198 3.319256 3.862489 16 17 18 19 20 16 H 0.000000 17 H 1.753858 0.000000 18 C 2.579376 4.006520 0.000000 19 H 1.728806 3.139959 1.105681 0.000000 20 O 3.613834 4.666937 1.411159 2.108322 0.000000 21 O 2.779926 4.072312 1.410261 2.108706 2.168899 22 H 3.240260 4.843371 1.087874 1.792739 2.052014 23 H 4.898065 4.094879 5.176708 4.905062 4.618645 21 22 23 21 O 0.000000 22 H 2.056345 0.000000 23 H 5.191771 6.234644 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 1.980129 0.650355 -0.703486 2 6 0 0.767078 1.296971 -0.059120 3 6 0 0.750286 -1.295836 -0.016143 4 6 0 1.970882 -0.694226 -0.678214 5 1 0 2.783174 1.243674 -1.131275 6 6 0 -0.466263 0.771909 -0.851590 7 1 0 -0.447726 1.194699 -1.857624 8 6 0 -0.469894 -0.784634 -0.831070 9 1 0 -0.427802 -1.227149 -1.827675 10 1 0 0.758373 -2.389899 -0.021589 11 1 0 0.798202 2.389221 -0.090474 12 6 0 0.690922 -0.757465 1.439042 13 1 0 -0.204665 -1.138717 1.937408 14 1 0 1.546211 -1.143312 2.001414 15 6 0 0.711088 0.800090 1.414230 16 1 0 -0.165090 1.219688 1.915343 17 1 0 1.588050 1.180035 1.946103 18 6 0 -1.971716 0.002646 0.534006 19 1 0 -1.265664 -0.003470 1.384878 20 8 0 -1.787205 -1.081447 -0.350340 21 8 0 -1.776799 1.087422 -0.345826 22 1 0 -2.993580 0.002086 0.907188 23 1 0 2.767482 -1.313523 -1.080305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967647 1.2108404 1.1313620 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 682.6653124260 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= 225 RedAO= T EigKep= 7.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.007519 -0.016684 0.002407 Ang= 2.12 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=329173426. 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) = -500.573488040 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0088 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 -0.002566764 -0.004555846 0.000310212 2 6 -0.002841333 0.000439613 0.001628399 3 6 -0.004425247 -0.004097933 0.002291698 4 6 -0.000150493 0.006452413 -0.000248585 5 1 -0.000230989 -0.000145442 0.000001531 6 6 -0.001880518 0.008644834 -0.014011324 7 1 0.002383996 -0.002204899 -0.001433349 8 6 -0.001511669 -0.006829288 -0.018889698 9 1 0.002184284 0.001566787 -0.001765052 10 1 0.001010681 0.000330967 0.000280434 11 1 0.000448017 -0.000120907 -0.000532002 12 6 0.008551866 -0.000732886 0.003640540 13 1 0.004110523 -0.003866356 0.001540711 14 1 0.000916681 -0.000149456 -0.000652193 15 6 0.007245363 -0.000407922 0.002142113 16 1 0.002810195 0.002797317 0.000879988 17 1 0.000440573 -0.000040335 -0.000085336 18 6 -0.032869552 0.002912766 -0.007261466 19 1 -0.019900783 0.002229819 -0.014940195 20 8 0.018750775 -0.019501513 0.026198087 21 8 0.022542813 0.016246768 0.023158237 22 1 -0.004681278 0.000903314 -0.002054445 23 1 -0.000337141 0.000128184 -0.000198305 ------------------------------------------------------------------- Cartesian Forces: Max 0.032869552 RMS 0.008962713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026294982 RMS 0.006937183 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 15 DE= 2.81D-02 DEPred=-4.32D-03 R=-6.50D+00 Trust test=-6.50D+00 RLast= 2.06D+00 DXMaxT set to 8.62D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89917. Iteration 1 RMS(Cart)= 0.06132396 RMS(Int)= 0.09119399 Iteration 2 RMS(Cart)= 0.07692289 RMS(Int)= 0.03954889 Iteration 3 RMS(Cart)= 0.05711042 RMS(Int)= 0.00449295 Iteration 4 RMS(Cart)= 0.00451138 RMS(Int)= 0.00145419 Iteration 5 RMS(Cart)= 0.00001528 RMS(Int)= 0.00145414 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86891 -0.00357 -0.00565 0.00000 -0.00597 2.86294 R2 2.54140 -0.00925 -0.01000 0.00000 -0.01077 2.53063 R3 2.05269 -0.00025 -0.00028 0.00000 -0.00028 2.05242 R4 2.94266 0.00862 -0.01149 0.00000 -0.01136 2.93129 R5 2.06574 -0.00005 0.00052 0.00000 0.00052 2.06626 R6 2.94020 0.00353 -0.00350 0.00000 -0.00337 2.93683 R7 2.85975 -0.00209 0.00221 0.00000 0.00190 2.86165 R8 2.93624 0.01134 -0.00434 0.00000 -0.00422 2.93203 R9 2.06756 -0.00039 -0.00131 0.00000 -0.00131 2.06625 R10 2.93421 0.00335 0.00164 0.00000 0.00176 2.93597 R11 2.05258 -0.00025 -0.00009 0.00000 -0.00009 2.05249 R12 2.06249 0.00068 0.00567 0.00000 0.00567 2.06815 R13 2.94170 0.01831 -0.00595 0.00000 -0.00595 2.93575 R14 2.72071 0.01251 -0.02173 0.00000 -0.02193 2.69879 R15 2.06215 0.00102 0.00582 0.00000 0.00582 2.06798 R16 2.70865 0.01437 -0.01117 0.00000 -0.01117 2.69748 R17 2.06646 -0.00176 0.00063 0.00000 0.00063 2.06710 R18 2.06721 0.00038 -0.00036 0.00000 -0.00036 2.06684 R19 2.94397 0.00563 -0.00603 0.00000 -0.00564 2.93833 R20 2.06566 -0.00057 0.00147 0.00000 0.00147 2.06713 R21 2.06691 0.00030 -0.00019 0.00000 -0.00019 2.06671 R22 2.08943 -0.02408 -0.00532 0.00000 -0.00532 2.08412 R23 2.66670 0.00467 0.00345 0.00000 0.00383 2.67053 R24 2.66501 0.00277 0.00492 0.00000 0.00516 2.67017 R25 2.05578 0.00385 0.01718 0.00000 0.01718 2.07297 A1 1.99585 0.00267 0.00070 0.00000 0.00082 1.99666 A2 2.12377 -0.00130 0.00052 0.00000 0.00046 2.12424 A3 2.16348 -0.00138 -0.00132 0.00000 -0.00137 2.16211 A4 1.84755 -0.00488 0.01016 0.00000 0.01065 1.85820 A5 1.97213 0.00129 -0.00491 0.00000 -0.00528 1.96686 A6 1.86989 -0.00639 0.01471 0.00000 0.01472 1.88461 A7 1.92289 -0.00399 -0.00459 0.00000 -0.00468 1.91821 A8 1.92381 0.01560 -0.02416 0.00000 -0.02454 1.89927 A9 1.92546 -0.00117 0.00821 0.00000 0.00855 1.93401 A10 1.84745 -0.00596 0.01049 0.00000 0.01100 1.85845 A11 1.97076 0.00173 -0.00332 0.00000 -0.00369 1.96708 A12 1.87865 -0.00639 0.00756 0.00000 0.00757 1.88622 A13 1.90941 -0.00263 0.00688 0.00000 0.00680 1.91622 A14 1.92563 0.01552 -0.02679 0.00000 -0.02718 1.89845 A15 1.93014 -0.00185 0.00427 0.00000 0.00460 1.93474 A16 1.99460 0.00228 0.00181 0.00000 0.00194 1.99654 A17 2.16283 -0.00112 -0.00076 0.00000 -0.00082 2.16201 A18 2.12566 -0.00118 -0.00116 0.00000 -0.00122 2.12444 A19 1.90184 -0.00501 0.00833 0.00000 0.00888 1.91072 A20 1.90953 -0.00445 0.00210 0.00000 0.00202 1.91155 A21 2.05815 0.01164 -0.07008 0.00000 -0.07181 1.98634 A22 1.98180 0.00525 -0.02915 0.00000 -0.02988 1.95192 A23 1.82800 -0.00394 0.04412 0.00000 0.04347 1.87146 A24 1.78480 -0.00251 0.04402 0.00000 0.04662 1.83142 A25 1.91140 -0.00407 0.00021 0.00000 0.00013 1.91153 A26 1.89155 -0.00539 0.01673 0.00000 0.01728 1.90883 A27 2.06881 0.01153 -0.08010 0.00000 -0.08193 1.98688 A28 1.97507 0.00546 -0.02218 0.00000 -0.02296 1.95210 A29 1.78608 -0.00380 0.04317 0.00000 0.04593 1.83201 A30 1.83152 -0.00280 0.04132 0.00000 0.04068 1.87219 A31 1.91510 0.00027 -0.01338 0.00000 -0.01333 1.90177 A32 1.90668 -0.00031 -0.00221 0.00000 -0.00215 1.90453 A33 1.90841 -0.00158 0.00189 0.00000 0.00173 1.91014 A34 1.85779 -0.00140 0.00867 0.00000 0.00864 1.86643 A35 1.94597 0.00137 -0.00254 0.00000 -0.00232 1.94365 A36 1.92913 0.00166 0.00735 0.00000 0.00722 1.93635 A37 1.91223 -0.00079 -0.00122 0.00000 -0.00137 1.91086 A38 1.91811 0.00031 -0.01500 0.00000 -0.01496 1.90315 A39 1.89726 -0.00059 0.00508 0.00000 0.00514 1.90239 A40 1.94561 0.00119 -0.00235 0.00000 -0.00212 1.94349 A41 1.92830 0.00085 0.00763 0.00000 0.00750 1.93580 A42 1.86127 -0.00100 0.00591 0.00000 0.00589 1.86716 A43 1.97634 -0.00801 -0.04706 0.00000 -0.04922 1.92712 A44 1.97806 -0.00954 -0.04797 0.00000 -0.05013 1.92793 A45 1.91329 -0.00138 -0.00527 0.00000 -0.00501 1.90828 A46 1.75369 0.00091 0.12767 0.00000 0.13578 1.88947 A47 1.91495 0.00996 -0.00814 0.00000 -0.00998 1.90497 A48 1.92222 0.00920 -0.01468 0.00000 -0.01647 1.90576 A49 1.74291 0.02034 0.15231 0.00000 0.16228 1.90519 A50 1.74813 0.02020 0.14750 0.00000 0.15700 1.90512 D1 -1.03729 -0.00794 0.00956 0.00000 0.00987 -1.02742 D2 3.13992 -0.00055 0.01139 0.00000 0.01169 -3.13157 D3 1.01566 0.00453 -0.00608 0.00000 -0.00596 1.00970 D4 2.11782 -0.00715 0.01579 0.00000 0.01592 2.13374 D5 0.01185 0.00025 0.01762 0.00000 0.01774 0.02959 D6 -2.11241 0.00532 0.00015 0.00000 0.00008 -2.11233 D7 0.00331 -0.00036 -0.00395 0.00000 -0.00395 -0.00064 D8 -3.12390 0.00061 0.00271 0.00000 0.00253 -3.12137 D9 3.13104 -0.00117 -0.01031 0.00000 -0.01013 3.12091 D10 0.00383 -0.00020 -0.00365 0.00000 -0.00365 0.00018 D11 -1.20120 0.00281 0.02945 0.00000 0.02967 -1.17154 D12 0.97489 0.00309 -0.00004 0.00000 -0.00043 0.97446 D13 3.00302 0.00402 0.01317 0.00000 0.01493 3.01795 D14 0.93647 -0.00091 0.02712 0.00000 0.02716 0.96363 D15 3.11257 -0.00064 -0.00237 0.00000 -0.00294 3.10963 D16 -1.14248 0.00029 0.01085 0.00000 0.01242 -1.13006 D17 3.06547 0.00531 0.01875 0.00000 0.01887 3.08434 D18 -1.04162 0.00558 -0.01073 0.00000 -0.01123 -1.05284 D19 0.98652 0.00651 0.00248 0.00000 0.00413 0.99065 D20 -0.97219 -0.00154 0.01406 0.00000 0.01411 -0.95808 D21 -3.11560 -0.00271 0.02741 0.00000 0.02727 -3.08834 D22 1.13657 -0.00134 0.02582 0.00000 0.02565 1.16222 D23 1.03021 -0.00286 0.02151 0.00000 0.02197 1.05219 D24 -1.11320 -0.00403 0.03486 0.00000 0.03513 -1.07807 D25 3.13898 -0.00267 0.03327 0.00000 0.03351 -3.11070 D26 -3.12550 0.00173 0.00523 0.00000 0.00554 -3.11996 D27 1.01428 0.00056 0.01858 0.00000 0.01870 1.03298 D28 -1.01673 0.00193 0.01699 0.00000 0.01708 -0.99965 D29 1.03758 0.00725 -0.00929 0.00000 -0.00960 1.02798 D30 -2.11805 0.00630 -0.01579 0.00000 -0.01592 -2.13398 D31 3.12614 0.00115 0.00412 0.00000 0.00382 3.12996 D32 -0.02949 0.00020 -0.00239 0.00000 -0.00250 -0.03199 D33 -1.02168 -0.00455 0.01269 0.00000 0.01257 -1.00911 D34 2.10587 -0.00550 0.00619 0.00000 0.00625 2.11212 D35 -0.99145 -0.00250 0.01720 0.00000 0.01761 -0.97384 D36 1.17071 -0.00184 0.00068 0.00000 0.00044 1.17115 D37 -3.02978 -0.00201 0.01318 0.00000 0.01139 -3.01839 D38 -3.11985 0.00042 0.01096 0.00000 0.01158 -3.10827 D39 -0.95768 0.00107 -0.00555 0.00000 -0.00560 -0.96328 D40 1.12501 0.00090 0.00694 0.00000 0.00535 1.13036 D41 1.03619 -0.00557 0.01836 0.00000 0.01888 1.05507 D42 -3.08483 -0.00491 0.00184 0.00000 0.00170 -3.08313 D43 -1.00213 -0.00508 0.01434 0.00000 0.01265 -0.98949 D44 3.10003 0.00295 -0.01448 0.00000 -0.01434 3.08568 D45 -1.15263 0.00125 -0.01285 0.00000 -0.01269 -1.16532 D46 0.96063 0.00211 -0.00402 0.00000 -0.00407 0.95656 D47 1.09196 0.00546 -0.01700 0.00000 -0.01726 1.07469 D48 3.12248 0.00375 -0.01537 0.00000 -0.01561 3.10687 D49 -1.04744 0.00461 -0.00653 0.00000 -0.00700 -1.05443 D50 -1.02289 -0.00031 -0.01080 0.00000 -0.01091 -1.03380 D51 1.00763 -0.00202 -0.00917 0.00000 -0.00925 0.99838 D52 3.12090 -0.00116 -0.00033 0.00000 -0.00064 3.12026 D53 0.00903 -0.00006 -0.00982 0.00000 -0.00984 -0.00081 D54 -2.10331 0.00606 -0.01646 0.00000 -0.01660 -2.11991 D55 2.21868 0.00916 -0.07926 0.00000 -0.07983 2.13885 D56 2.13780 -0.00618 -0.01734 0.00000 -0.01722 2.12058 D57 0.02545 -0.00006 -0.02397 0.00000 -0.02398 0.00147 D58 -1.93574 0.00305 -0.08677 0.00000 -0.08721 -2.02295 D59 -2.18622 -0.01001 0.04623 0.00000 0.04674 -2.13948 D60 1.98462 -0.00389 0.03959 0.00000 0.03998 2.02460 D61 0.02342 -0.00079 -0.02321 0.00000 -0.02325 0.00017 D62 -1.53483 -0.01042 -0.35826 0.00000 -0.35776 -1.89260 D63 2.63098 -0.00820 -0.35726 0.00000 -0.35611 2.27487 D64 0.55961 -0.01140 -0.36408 0.00000 -0.36274 0.19687 D65 1.50714 0.01126 0.38642 0.00000 0.38586 1.89300 D66 -0.59666 0.01271 0.40095 0.00000 0.39953 -0.19713 D67 -2.66250 0.00937 0.38777 0.00000 0.38651 -2.27599 D68 0.01148 -0.00057 -0.01013 0.00000 -0.01013 0.00136 D69 2.13849 0.00008 -0.03133 0.00000 -0.03124 2.10725 D70 -2.07836 0.00014 -0.02044 0.00000 -0.02032 -2.09868 D71 -2.10937 -0.00073 0.00702 0.00000 0.00693 -2.10244 D72 0.01764 -0.00009 -0.01418 0.00000 -0.01418 0.00346 D73 2.08398 -0.00003 -0.00330 0.00000 -0.00327 2.08071 D74 2.11107 -0.00093 -0.00701 0.00000 -0.00713 2.10394 D75 -2.04511 -0.00028 -0.02821 0.00000 -0.02824 -2.07335 D76 0.02123 -0.00022 -0.01733 0.00000 -0.01733 0.00390 D77 -1.11906 -0.01172 -0.66343 0.00000 -0.66476 -1.78382 D78 0.99600 -0.02629 -0.66746 0.00000 -0.66732 0.32868 D79 3.02036 -0.01168 -0.62025 0.00000 -0.61912 2.40124 D80 1.13440 0.01244 0.64775 0.00000 0.64906 1.78347 D81 -0.97943 0.02594 0.65108 0.00000 0.65089 -0.32853 D82 -2.99834 0.01071 0.59896 0.00000 0.59775 -2.40060 Item Value Threshold Converged? Maximum Force 0.026295 0.000450 NO RMS Force 0.006937 0.000300 NO Maximum Displacement 1.471331 0.001800 NO RMS Displacement 0.185557 0.001200 NO Predicted change in Energy=-1.976619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935757 0.477091 -0.807752 2 6 0 0.788483 1.212903 -0.146259 3 6 0 0.587224 -1.368730 -0.075672 4 6 0 1.831246 -0.857483 -0.771517 5 1 0 2.773464 1.006954 -1.251696 6 6 0 -0.501380 0.773247 -0.887268 7 1 0 -0.479340 1.151610 -1.913966 8 6 0 -0.622635 -0.774955 -0.844447 9 1 0 -0.662663 -1.208232 -1.848547 10 1 0 0.524046 -2.460312 -0.072153 11 1 0 0.897028 2.299562 -0.200644 12 6 0 0.581655 -0.809769 1.373934 13 1 0 -0.340165 -1.123436 1.872322 14 1 0 1.411912 -1.252237 1.931727 15 6 0 0.703648 0.739759 1.331637 16 1 0 -0.154035 1.220072 1.811478 17 1 0 1.597452 1.075679 1.864891 18 6 0 -2.378394 0.173908 0.328482 19 1 0 -2.220228 0.190980 1.419816 20 8 0 -1.882236 -1.029014 -0.222784 21 8 0 -1.704168 1.253367 -0.285303 22 1 0 -3.451750 0.251346 0.115771 23 1 0 2.574614 -1.534305 -1.182600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515001 0.000000 3 C 2.400320 2.590428 0.000000 4 C 1.339150 2.400999 1.514319 0.000000 5 H 1.086091 2.281350 3.436066 2.143471 0.000000 6 C 2.456352 1.551173 2.536102 2.848476 3.303336 7 H 2.740690 2.176217 3.296816 3.268096 3.322689 8 C 2.848567 2.535803 1.551562 2.456351 3.856752 9 H 3.267316 3.296286 2.175100 2.739087 4.131615 10 H 3.341013 3.683466 1.093414 2.183332 4.298038 11 H 2.183789 1.093420 3.683471 3.341495 2.509294 12 C 2.872168 2.538694 1.553650 2.483287 3.872782 13 H 3.863199 3.287400 2.171383 3.431566 4.898239 14 H 3.281727 3.283841 2.173323 2.763911 4.134241 15 C 2.482755 1.554105 2.537676 2.871570 3.321015 16 H 3.432145 2.172816 3.288267 3.863863 4.242488 17 H 2.759669 2.172093 3.280470 3.277563 3.331793 18 C 4.471559 3.366600 3.367189 4.471558 5.452758 19 H 4.723995 3.542494 3.542735 4.723945 5.721866 20 O 4.145794 3.487805 2.497055 3.757722 5.184531 21 O 3.758272 2.496853 3.488526 4.146231 4.587354 22 H 5.470748 4.355781 4.355985 5.470541 6.418271 23 H 2.143447 3.436775 2.280882 1.086128 2.549963 6 7 8 9 10 6 C 0.000000 7 H 1.094419 0.000000 8 C 1.553533 2.208180 0.000000 9 H 2.208240 2.367855 1.094325 0.000000 10 H 3.488812 4.176725 2.179849 2.476198 0.000000 11 H 2.180971 2.479447 3.489486 4.177659 4.776193 12 C 2.965120 3.972783 2.524429 3.477281 2.195172 13 H 3.352423 4.419410 2.753555 3.735782 2.512983 14 H 3.963585 4.913723 3.474813 4.312339 2.502656 15 C 2.525224 3.478940 2.964579 3.971781 3.499048 16 H 2.757451 3.740247 3.354647 4.421668 4.189641 17 H 3.474326 4.312609 3.961584 4.910600 4.172238 18 C 2.315262 3.096914 2.314906 3.097337 3.940023 19 H 2.935322 3.881701 2.934658 3.881495 4.097116 20 O 2.365681 3.095696 1.427447 2.040241 2.803836 21 O 1.428137 2.040368 2.365680 3.096439 4.336102 22 H 3.159613 3.710192 3.158987 3.710515 4.816156 23 H 3.856651 4.132272 3.303538 3.321110 2.509066 11 12 13 14 15 11 H 0.000000 12 C 3.499527 0.000000 13 H 4.188646 1.093861 0.000000 14 H 4.174612 1.093727 1.757809 0.000000 15 C 2.195054 1.554898 2.203040 2.197679 0.000000 16 H 2.513696 2.202939 2.351676 2.928987 1.093878 17 H 2.500983 2.197224 2.930960 2.336254 1.093658 18 C 3.940402 3.289754 2.867215 4.355538 3.290212 19 H 4.097474 2.975593 2.338181 3.941747 2.976237 20 O 4.336383 2.944204 2.603146 3.942481 3.497368 21 O 2.804980 3.497797 3.487842 4.572005 2.945482 22 H 4.817383 4.356294 3.828506 5.404967 4.357088 23 H 4.298496 3.321552 4.242323 3.336237 3.872115 16 17 18 19 20 16 H 0.000000 17 H 1.758241 0.000000 18 C 2.870803 4.356730 0.000000 19 H 2.341278 3.944042 1.102869 0.000000 20 O 3.490457 4.571252 1.413184 2.073827 0.000000 21 O 2.607779 3.944059 1.412991 2.074226 2.290170 22 H 3.832594 5.406791 1.096966 1.794665 2.053610 23 H 4.898635 4.129657 5.452857 5.721861 4.586947 21 22 23 21 O 0.000000 22 H 2.054008 0.000000 23 H 5.185000 6.418051 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 2.020369 0.670186 -0.666933 2 6 0 0.797086 1.295505 -0.028353 3 6 0 0.797927 -1.294923 -0.030130 4 6 0 2.020343 -0.668964 -0.668124 5 1 0 2.828057 1.275967 -1.067263 6 6 0 -0.428500 0.777469 -0.825670 7 1 0 -0.401992 1.184941 -1.841060 8 6 0 -0.428571 -0.776064 -0.826265 9 1 0 -0.400611 -1.182914 -1.841765 10 1 0 0.821003 -2.387777 -0.056403 11 1 0 0.821304 2.388413 -0.051406 12 6 0 0.699690 -0.778827 1.431999 13 1 0 -0.210687 -1.177238 1.889181 14 1 0 1.543113 -1.170608 2.007657 15 6 0 0.700374 0.776071 1.433179 16 1 0 -0.208135 1.174431 1.894145 17 1 0 1.546508 1.165643 2.006221 18 6 0 -2.292050 -0.000176 0.306975 19 1 0 -2.172387 -0.001325 1.403332 20 8 0 -1.684319 -1.144861 -0.256449 21 8 0 -1.684920 1.145308 -0.254987 22 1 0 -3.360436 -0.000773 0.058207 23 1 0 2.828161 -1.273995 -1.069425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133185 1.1809688 1.0819598 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9340605257 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= 225 RedAO= T EigKep= 6.93D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 -0.000450 0.000212 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.006770 0.016377 -0.002206 Ang= -2.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601673055 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264905 0.000307614 0.000104857 2 6 0.000266765 -0.000145608 -0.000131913 3 6 -0.000167806 -0.000223849 -0.000191915 4 6 -0.000057313 -0.000099303 0.000147575 5 1 -0.000050687 -0.000011683 -0.000109508 6 6 -0.000000555 0.000383669 -0.000053332 7 1 0.000124528 -0.000013125 0.000135748 8 6 0.000435455 -0.000363424 -0.000196925 9 1 0.000005603 0.000048741 0.000027418 10 1 0.000109545 0.000004842 0.000191836 11 1 0.000004408 -0.000036833 0.000095087 12 6 0.000029508 0.000379832 0.000089362 13 1 -0.000113258 -0.000050289 0.000007828 14 1 0.000015366 -0.000032240 -0.000139614 15 6 0.000040258 -0.000341968 0.000047887 16 1 -0.000083938 0.000115149 -0.000049901 17 1 -0.000021677 0.000066076 -0.000006230 18 6 0.000541763 -0.000129832 0.000203556 19 1 -0.000078801 0.000059503 0.000018578 20 8 -0.000422213 -0.000135207 0.000045259 21 8 -0.000236990 0.000141196 -0.000028785 22 1 -0.000011545 0.000045986 -0.000110456 23 1 -0.000063511 0.000030752 -0.000096412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541763 RMS 0.000172840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324150 RMS 0.000075109 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 17 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00571 0.01501 0.01751 0.02065 Eigenvalues --- 0.02393 0.02803 0.03452 0.03811 0.04315 Eigenvalues --- 0.04416 0.04897 0.05030 0.05343 0.05373 Eigenvalues --- 0.05787 0.06233 0.06458 0.07114 0.07279 Eigenvalues --- 0.07486 0.07903 0.07922 0.08297 0.08804 Eigenvalues --- 0.08864 0.09717 0.10316 0.11024 0.11635 Eigenvalues --- 0.11992 0.12322 0.13483 0.15979 0.16001 Eigenvalues --- 0.17012 0.19553 0.20927 0.23657 0.26764 Eigenvalues --- 0.28541 0.29125 0.30914 0.32098 0.32477 Eigenvalues --- 0.32501 0.32800 0.33791 0.34012 0.34630 Eigenvalues --- 0.34799 0.35305 0.35382 0.35921 0.36703 Eigenvalues --- 0.36848 0.37127 0.39151 0.40399 0.42169 Eigenvalues --- 0.44416 0.44939 0.50961 RFO step: Lambda=-8.49534935D-06 EMin= 2.20389964D-03 Quartic linear search produced a step of 0.07453. Iteration 1 RMS(Cart)= 0.00191899 RMS(Int)= 0.00001303 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 -0.00031 0.00002 -0.00095 -0.00092 2.86202 R2 2.53063 0.00016 0.00003 0.00017 0.00020 2.53083 R3 2.05242 0.00000 0.00000 0.00000 0.00001 2.05242 R4 2.93129 -0.00018 0.00011 0.00031 0.00041 2.93170 R5 2.06626 -0.00004 0.00000 -0.00016 -0.00016 2.06610 R6 2.93683 -0.00001 0.00004 0.00007 0.00011 2.93694 R7 2.86165 -0.00009 -0.00004 -0.00049 -0.00053 2.86112 R8 2.93203 -0.00018 0.00005 -0.00059 -0.00055 2.93148 R9 2.06625 -0.00001 0.00001 -0.00003 -0.00002 2.06623 R10 2.93597 0.00005 0.00000 0.00054 0.00054 2.93651 R11 2.05249 -0.00003 0.00000 -0.00006 -0.00006 2.05243 R12 2.06815 -0.00013 -0.00005 -0.00052 -0.00057 2.06759 R13 2.93575 0.00032 0.00005 0.00146 0.00151 2.93726 R14 2.69879 0.00003 0.00017 0.00067 0.00084 2.69963 R15 2.06798 -0.00004 -0.00005 -0.00026 -0.00031 2.06767 R16 2.69748 0.00024 0.00009 0.00130 0.00139 2.69888 R17 2.06710 0.00011 -0.00001 0.00019 0.00019 2.06728 R18 2.06684 -0.00005 0.00000 -0.00015 -0.00015 2.06670 R19 2.93833 -0.00011 0.00008 -0.00083 -0.00076 2.93757 R20 2.06713 0.00009 -0.00001 0.00018 0.00017 2.06730 R21 2.06671 0.00000 0.00000 -0.00002 -0.00002 2.06670 R22 2.08412 0.00001 0.00004 -0.00015 -0.00011 2.08401 R23 2.67053 0.00000 0.00000 -0.00001 -0.00001 2.67052 R24 2.67017 -0.00002 -0.00002 -0.00008 -0.00010 2.67006 R25 2.07297 0.00004 -0.00014 -0.00006 -0.00020 2.07276 A1 1.99666 0.00003 0.00000 0.00010 0.00011 1.99677 A2 2.12424 0.00000 -0.00001 0.00023 0.00022 2.12446 A3 2.16211 -0.00004 0.00001 -0.00028 -0.00028 2.16183 A4 1.85820 -0.00007 -0.00005 -0.00119 -0.00124 1.85696 A5 1.96686 0.00001 0.00001 0.00040 0.00042 1.96728 A6 1.88461 0.00009 -0.00012 0.00125 0.00113 1.88574 A7 1.91821 0.00002 0.00003 0.00053 0.00056 1.91877 A8 1.89927 -0.00002 0.00017 -0.00008 0.00010 1.89937 A9 1.93401 -0.00003 -0.00004 -0.00092 -0.00097 1.93305 A10 1.85845 -0.00010 -0.00005 -0.00124 -0.00129 1.85716 A11 1.96708 0.00004 0.00000 0.00018 0.00018 1.96726 A12 1.88622 0.00001 -0.00006 -0.00003 -0.00009 1.88613 A13 1.91622 0.00008 -0.00006 0.00171 0.00165 1.91786 A14 1.89845 -0.00001 0.00019 0.00081 0.00101 1.89946 A15 1.93474 -0.00003 -0.00001 -0.00141 -0.00142 1.93332 A16 1.99654 0.00001 -0.00001 0.00026 0.00025 1.99679 A17 2.16201 -0.00003 0.00000 -0.00035 -0.00035 2.16165 A18 2.12444 0.00001 0.00000 0.00016 0.00016 2.12460 A19 1.91072 -0.00005 -0.00003 -0.00084 -0.00088 1.90984 A20 1.91155 -0.00001 -0.00002 -0.00026 -0.00029 1.91126 A21 1.98634 -0.00001 0.00046 0.00079 0.00127 1.98760 A22 1.95192 0.00003 0.00019 0.00084 0.00103 1.95295 A23 1.87146 0.00003 -0.00042 -0.00054 -0.00095 1.87051 A24 1.83142 0.00001 -0.00017 0.00010 -0.00010 1.83132 A25 1.91153 -0.00002 -0.00001 -0.00005 -0.00005 1.91147 A26 1.90883 0.00004 -0.00010 0.00058 0.00048 1.90931 A27 1.98688 -0.00001 0.00053 0.00060 0.00115 1.98803 A28 1.95210 0.00001 0.00013 -0.00007 0.00006 1.95217 A29 1.83201 -0.00003 -0.00016 -0.00032 -0.00050 1.83151 A30 1.87219 0.00001 -0.00039 -0.00080 -0.00118 1.87101 A31 1.90177 -0.00006 0.00012 -0.00011 0.00000 1.90177 A32 1.90453 -0.00008 0.00002 -0.00160 -0.00158 1.90295 A33 1.91014 0.00006 -0.00003 0.00042 0.00039 1.91053 A34 1.86643 0.00004 -0.00007 0.00063 0.00055 1.86698 A35 1.94365 0.00005 0.00004 0.00055 0.00059 1.94424 A36 1.93635 -0.00001 -0.00007 0.00006 -0.00001 1.93635 A37 1.91086 0.00002 0.00000 0.00000 0.00000 1.91086 A38 1.90315 -0.00007 0.00013 -0.00136 -0.00123 1.90192 A39 1.90239 -0.00004 -0.00004 -0.00008 -0.00012 1.90227 A40 1.94349 0.00007 0.00004 0.00073 0.00076 1.94425 A41 1.93580 0.00002 -0.00007 0.00057 0.00049 1.93629 A42 1.86716 0.00000 -0.00005 0.00010 0.00005 1.86721 A43 1.92712 0.00008 0.00023 0.00144 0.00169 1.92881 A44 1.92793 -0.00002 0.00024 0.00075 0.00100 1.92893 A45 1.90828 0.00001 0.00006 -0.00013 -0.00007 1.90821 A46 1.88947 0.00023 -0.00046 0.00094 0.00040 1.88987 A47 1.90497 -0.00011 -0.00007 -0.00127 -0.00132 1.90365 A48 1.90576 -0.00019 -0.00001 -0.00177 -0.00177 1.90399 A49 1.90519 -0.00016 -0.00053 -0.00095 -0.00157 1.90362 A50 1.90512 -0.00009 -0.00052 -0.00090 -0.00151 1.90362 D1 -1.02742 -0.00010 -0.00006 -0.00123 -0.00129 -1.02870 D2 -3.13157 -0.00007 -0.00007 -0.00133 -0.00141 -3.13298 D3 1.00970 -0.00011 0.00006 -0.00131 -0.00125 1.00844 D4 2.13374 -0.00007 -0.00012 -0.00402 -0.00415 2.12959 D5 0.02959 -0.00004 -0.00014 -0.00413 -0.00427 0.02532 D6 -2.11233 -0.00008 -0.00001 -0.00411 -0.00411 -2.11644 D7 -0.00064 0.00004 0.00003 0.00063 0.00066 0.00002 D8 -3.12137 0.00004 -0.00004 -0.00257 -0.00261 -3.12397 D9 3.12091 0.00001 0.00010 0.00350 0.00359 3.12450 D10 0.00018 0.00001 0.00003 0.00030 0.00033 0.00051 D11 -1.17154 0.00004 -0.00023 0.00001 -0.00022 -1.17176 D12 0.97446 0.00004 -0.00003 0.00033 0.00030 0.97477 D13 3.01795 0.00004 0.00002 0.00077 0.00078 3.01873 D14 0.96363 0.00002 -0.00022 0.00007 -0.00016 0.96347 D15 3.10963 0.00002 -0.00002 0.00039 0.00037 3.11000 D16 -1.13006 0.00002 0.00003 0.00083 0.00084 -1.12922 D17 3.08434 -0.00002 -0.00015 -0.00079 -0.00094 3.08341 D18 -1.05284 -0.00002 0.00005 -0.00047 -0.00041 -1.05325 D19 0.99065 -0.00002 0.00010 -0.00002 0.00006 0.99071 D20 -0.95808 0.00006 -0.00011 0.00172 0.00161 -0.95648 D21 -3.08834 0.00001 -0.00024 0.00169 0.00145 -3.08689 D22 1.16222 0.00007 -0.00023 0.00236 0.00214 1.16436 D23 1.05219 0.00002 -0.00015 0.00094 0.00080 1.05298 D24 -1.07807 -0.00004 -0.00027 0.00091 0.00064 -1.07743 D25 -3.11070 0.00003 -0.00026 0.00159 0.00132 -3.10937 D26 -3.11996 0.00001 -0.00002 0.00097 0.00095 -3.11901 D27 1.03298 -0.00004 -0.00015 0.00094 0.00079 1.03377 D28 -0.99965 0.00002 -0.00014 0.00161 0.00148 -0.99818 D29 1.02798 0.00004 0.00005 0.00065 0.00071 1.02869 D30 -2.13398 0.00004 0.00012 0.00377 0.00389 -2.13009 D31 3.12996 0.00010 -0.00006 0.00205 0.00199 3.13196 D32 -0.03199 0.00010 0.00001 0.00516 0.00518 -0.02682 D33 -1.00911 0.00010 -0.00012 0.00036 0.00025 -1.00886 D34 2.11212 0.00010 -0.00005 0.00348 0.00343 2.11555 D35 -0.97384 -0.00003 -0.00011 -0.00094 -0.00106 -0.97490 D36 1.17115 -0.00001 -0.00002 -0.00068 -0.00070 1.17045 D37 -3.01839 0.00003 -0.00024 -0.00089 -0.00111 -3.01951 D38 -3.10827 -0.00007 -0.00005 -0.00139 -0.00144 -3.10970 D39 -0.96328 -0.00004 0.00004 -0.00112 -0.00108 -0.96436 D40 1.13036 -0.00001 -0.00018 -0.00133 -0.00149 1.12887 D41 1.05507 -0.00008 -0.00011 -0.00122 -0.00134 1.05373 D42 -3.08313 -0.00005 -0.00003 -0.00096 -0.00098 -3.08411 D43 -0.98949 -0.00001 -0.00025 -0.00116 -0.00140 -0.99088 D44 3.08568 -0.00006 0.00013 0.00107 0.00120 3.08688 D45 -1.16532 -0.00009 0.00012 0.00086 0.00098 -1.16434 D46 0.95656 -0.00012 0.00003 0.00020 0.00023 0.95679 D47 1.07469 0.00006 0.00012 0.00212 0.00224 1.07694 D48 3.10687 0.00003 0.00011 0.00191 0.00203 3.10890 D49 -1.05443 0.00000 0.00002 0.00125 0.00127 -1.05316 D50 -1.03380 -0.00002 0.00008 0.00036 0.00044 -1.03335 D51 0.99838 -0.00005 0.00007 0.00015 0.00023 0.99861 D52 3.12026 -0.00007 -0.00002 -0.00051 -0.00053 3.11973 D53 -0.00081 0.00004 0.00008 0.00063 0.00071 -0.00009 D54 -2.11991 0.00000 0.00013 -0.00003 0.00010 -2.11981 D55 2.13885 -0.00001 0.00062 0.00113 0.00176 2.14061 D56 2.12058 -0.00001 0.00015 -0.00006 0.00009 2.12067 D57 0.00147 -0.00005 0.00020 -0.00072 -0.00052 0.00095 D58 -2.02295 -0.00006 0.00069 0.00044 0.00114 -2.02182 D59 -2.13948 0.00005 -0.00035 -0.00023 -0.00058 -2.14007 D60 2.02460 0.00001 -0.00030 -0.00089 -0.00119 2.02341 D61 0.00017 0.00000 0.00019 0.00027 0.00046 0.00064 D62 -1.89260 0.00004 0.00303 0.00127 0.00430 -1.88830 D63 2.27487 0.00009 0.00307 0.00221 0.00527 2.28014 D64 0.19687 0.00003 0.00314 0.00146 0.00459 0.20146 D65 1.89300 -0.00009 -0.00327 -0.00183 -0.00509 1.88790 D66 -0.19713 -0.00003 -0.00346 -0.00190 -0.00534 -0.20247 D67 -2.27599 -0.00004 -0.00333 -0.00128 -0.00460 -2.28059 D68 0.00136 0.00000 0.00008 -0.00139 -0.00131 0.00005 D69 2.10725 -0.00003 0.00027 -0.00263 -0.00236 2.10490 D70 -2.09868 0.00002 0.00018 -0.00165 -0.00147 -2.10015 D71 -2.10244 0.00000 -0.00007 -0.00188 -0.00194 -2.10438 D72 0.00346 -0.00003 0.00012 -0.00311 -0.00300 0.00046 D73 2.08071 0.00003 0.00003 -0.00213 -0.00211 2.07860 D74 2.10394 -0.00007 0.00005 -0.00307 -0.00302 2.10092 D75 -2.07335 -0.00010 0.00023 -0.00431 -0.00407 -2.07742 D76 0.00390 -0.00004 0.00014 -0.00333 -0.00318 0.00072 D77 -1.78382 -0.00006 0.00545 0.00080 0.00626 -1.77756 D78 0.32868 0.00010 0.00559 0.00319 0.00878 0.33746 D79 2.40124 -0.00006 0.00527 0.00088 0.00614 2.40738 D80 1.78347 0.00011 -0.00532 -0.00019 -0.00552 1.77795 D81 -0.32853 -0.00012 -0.00546 -0.00300 -0.00846 -0.33699 D82 -2.40060 0.00000 -0.00510 -0.00102 -0.00611 -2.40670 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.011157 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-4.925252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934896 0.476885 -0.807368 2 6 0 0.788660 1.212861 -0.145378 3 6 0 0.586556 -1.368989 -0.074943 4 6 0 1.830228 -0.857774 -0.770829 5 1 0 2.771204 1.006336 -1.254437 6 6 0 -0.500784 0.773587 -0.887798 7 1 0 -0.477185 1.153079 -1.913725 8 6 0 -0.621968 -0.775433 -0.845399 9 1 0 -0.660969 -1.208503 -1.849450 10 1 0 0.524317 -2.460604 -0.069469 11 1 0 0.897711 2.299439 -0.198618 12 6 0 0.581004 -0.809428 1.374738 13 1 0 -0.340230 -1.124156 1.873758 14 1 0 1.412396 -1.251652 1.930880 15 6 0 0.702317 0.739752 1.332505 16 1 0 -0.156399 1.220507 1.810253 17 1 0 1.595130 1.076625 1.866797 18 6 0 -2.376056 0.173566 0.328548 19 1 0 -2.214324 0.190261 1.419308 20 8 0 -1.883917 -1.029176 -0.226681 21 8 0 -1.705357 1.253479 -0.288171 22 1 0 -3.449961 0.251755 0.119461 23 1 0 2.572268 -1.534412 -1.184530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514513 0.000000 3 C 2.400358 2.590706 0.000000 4 C 1.339256 2.400747 1.514041 0.000000 5 H 1.086094 2.281041 3.435995 2.143413 0.000000 6 C 2.455003 1.551391 2.536468 2.847567 3.300683 7 H 2.738503 2.175543 3.297497 3.267093 3.317865 8 C 2.847332 2.536378 1.551270 2.454711 3.854300 9 H 3.265729 3.296709 2.175075 2.737243 4.127877 10 H 3.341119 3.683747 1.093402 2.183203 4.297944 11 H 2.183582 1.093333 3.683677 3.341408 2.509352 12 C 2.872143 2.538410 1.553934 2.483215 3.873827 13 H 3.863673 3.288306 2.171707 3.431573 4.899554 14 H 3.280068 3.282335 2.172350 2.762057 4.134140 15 C 2.483426 1.554164 2.537932 2.871984 3.323196 16 H 3.431971 2.172023 3.288074 3.863667 4.243708 17 H 2.761573 2.172050 3.281555 3.279367 3.336195 18 C 4.468402 3.364546 3.364424 4.468235 5.449187 19 H 4.717655 3.537212 3.536802 4.717360 5.715801 20 O 4.145931 3.489413 2.498346 3.757705 5.183603 21 O 3.758205 2.498431 3.489365 4.146168 4.586322 22 H 5.468672 4.354281 4.354086 5.468461 6.415597 23 H 2.143317 3.436365 2.280702 1.086098 2.549483 6 7 8 9 10 6 C 0.000000 7 H 1.094120 0.000000 8 C 1.554332 2.209399 0.000000 9 H 2.208872 2.369594 1.094161 0.000000 10 H 3.490055 4.178874 2.180788 2.478103 0.000000 11 H 2.181509 2.479127 3.490356 4.178562 4.776412 12 C 2.965682 3.973057 2.525332 3.478095 2.194386 13 H 3.354608 4.421491 2.755866 3.737950 2.511905 14 H 3.963180 4.912661 3.474643 4.311798 2.500329 15 C 2.525538 3.478516 2.965263 3.972290 3.498499 16 H 2.756413 3.738376 3.354552 4.421324 4.188951 17 H 3.474547 4.311923 3.962531 4.911444 4.172261 18 C 2.314339 3.097248 2.314212 3.097630 3.938202 19 H 2.932443 3.879920 2.932074 3.879978 4.091906 20 O 2.366449 3.096328 1.428185 2.039886 2.805938 21 O 1.428581 2.039831 2.366584 3.096722 4.337475 22 H 3.159829 3.712630 3.159686 3.713144 4.815337 23 H 3.854680 4.129588 3.300636 3.316950 2.509043 11 12 13 14 15 11 H 0.000000 12 C 3.498686 0.000000 13 H 4.189062 1.093960 0.000000 14 H 4.172518 1.093649 1.758186 0.000000 15 C 2.194343 1.554496 2.203182 2.197261 0.000000 16 H 2.512132 2.203196 2.352716 2.930399 1.093966 17 H 2.499521 2.197218 2.930717 2.336316 1.093648 18 C 3.938882 3.287096 2.866417 4.353285 3.287078 19 H 4.092808 2.969045 2.333762 3.936232 2.969221 20 O 4.337962 2.947655 2.608416 3.945915 3.499825 21 O 2.806781 3.499757 3.491512 4.573867 2.947440 22 H 4.816267 4.353218 3.826371 5.402221 4.353278 23 H 4.298206 3.322737 4.243121 3.336320 3.873500 16 17 18 19 20 16 H 0.000000 17 H 1.758337 0.000000 18 C 2.866778 4.353395 0.000000 19 H 2.334374 3.936728 1.102812 0.000000 20 O 3.492061 4.573928 1.413177 2.074964 0.000000 21 O 2.608399 3.945678 1.412937 2.074841 2.290453 22 H 3.826853 5.402456 1.096860 1.794486 2.052582 23 H 4.899380 4.133148 5.449083 5.715411 4.585882 21 22 23 21 O 0.000000 22 H 2.052621 0.000000 23 H 5.184001 6.415452 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 2.019211 0.669561 -0.668334 2 6 0 0.797407 1.295551 -0.028739 3 6 0 0.797584 -1.295154 -0.028618 4 6 0 2.019106 -0.669694 -0.668151 5 1 0 2.825281 1.274634 -1.072979 6 6 0 -0.428353 0.777251 -0.826042 7 1 0 -0.401245 1.185134 -1.840928 8 6 0 -0.428180 -0.777080 -0.825827 9 1 0 -0.400005 -1.184459 -1.840932 10 1 0 0.821579 -2.388042 -0.052046 11 1 0 0.822013 2.388370 -0.051533 12 6 0 0.700455 -0.777291 1.433262 13 1 0 -0.208883 -1.176418 1.892120 14 1 0 1.545530 -1.168182 2.006955 15 6 0 0.700393 0.777205 1.433222 16 1 0 -0.208765 1.176298 1.892479 17 1 0 1.545866 1.168134 2.006298 18 6 0 -2.289177 -0.000154 0.309362 19 1 0 -2.165033 -0.000495 1.405164 20 8 0 -1.685717 -1.145282 -0.257724 21 8 0 -1.686022 1.145171 -0.257052 22 1 0 -3.358487 -0.000408 0.065071 23 1 0 2.825385 -1.274849 -1.072269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119781 1.1811624 1.0823490 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9174057742 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= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 -0.000178 -0.000009 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678022 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084179 0.000123401 0.000040989 2 6 0.000010578 -0.000139305 -0.000003161 3 6 -0.000124134 -0.000138696 0.000044940 4 6 0.000090898 0.000011862 -0.000011036 5 1 -0.000012435 -0.000009666 -0.000033838 6 6 -0.000082125 0.000331994 0.000145191 7 1 0.000095283 -0.000078283 -0.000052523 8 6 -0.000019719 -0.000165263 -0.000106040 9 1 0.000054673 0.000023670 -0.000029285 10 1 0.000024513 0.000012043 0.000044287 11 1 -0.000014486 0.000015153 -0.000004441 12 6 -0.000014920 0.000230984 -0.000034817 13 1 -0.000042389 -0.000020403 0.000011105 14 1 -0.000004099 -0.000036500 -0.000017232 15 6 0.000003423 -0.000170758 -0.000076956 16 1 -0.000025831 0.000035339 0.000001329 17 1 -0.000018803 0.000034169 0.000020559 18 6 -0.000118547 -0.000065787 -0.000032901 19 1 0.000057286 -0.000004918 0.000014631 20 8 0.000110145 0.000132027 0.000101181 21 8 0.000231758 -0.000142748 0.000002781 22 1 -0.000089652 0.000016872 0.000030134 23 1 -0.000027237 0.000004813 -0.000054898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331994 RMS 0.000088486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171583 RMS 0.000037959 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 DE= -4.97D-06 DEPred=-4.93D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.4497D+00 8.1277D-02 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 8.62D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00238 0.00564 0.01404 0.01753 0.02064 Eigenvalues --- 0.02387 0.02807 0.03450 0.03727 0.04299 Eigenvalues --- 0.04437 0.04903 0.05024 0.05346 0.05384 Eigenvalues --- 0.05748 0.06210 0.06638 0.07060 0.07434 Eigenvalues --- 0.07724 0.07908 0.07937 0.08408 0.08793 Eigenvalues --- 0.08880 0.09731 0.10303 0.11021 0.11714 Eigenvalues --- 0.11951 0.12331 0.13234 0.15983 0.15999 Eigenvalues --- 0.17017 0.19530 0.20627 0.23813 0.26739 Eigenvalues --- 0.28413 0.29156 0.31361 0.32115 0.32477 Eigenvalues --- 0.32502 0.32802 0.33834 0.33997 0.34639 Eigenvalues --- 0.34839 0.35305 0.35385 0.35839 0.36629 Eigenvalues --- 0.37038 0.37187 0.39188 0.40458 0.42732 Eigenvalues --- 0.44440 0.45590 0.50123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.40798048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04107 -0.04107 Iteration 1 RMS(Cart)= 0.00046629 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86202 -0.00008 -0.00004 -0.00023 -0.00027 2.86174 R2 2.53083 0.00006 0.00001 0.00011 0.00012 2.53095 R3 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.93170 -0.00017 0.00002 -0.00020 -0.00018 2.93152 R5 2.06610 0.00001 -0.00001 0.00003 0.00002 2.06612 R6 2.93694 -0.00005 0.00000 -0.00014 -0.00013 2.93681 R7 2.86112 0.00009 -0.00002 0.00011 0.00009 2.86121 R8 2.93148 -0.00009 -0.00002 -0.00001 -0.00003 2.93145 R9 2.06623 -0.00001 0.00000 -0.00002 -0.00002 2.06621 R10 2.93651 -0.00001 0.00002 0.00007 0.00009 2.93660 R11 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R12 2.06759 0.00002 -0.00002 0.00003 0.00001 2.06759 R13 2.93726 0.00004 0.00006 0.00027 0.00033 2.93760 R14 2.69963 -0.00015 0.00003 -0.00018 -0.00014 2.69948 R15 2.06767 0.00002 -0.00001 -0.00001 -0.00002 2.06765 R16 2.69888 -0.00002 0.00006 0.00012 0.00017 2.69905 R17 2.06728 0.00005 0.00001 0.00006 0.00006 2.06735 R18 2.06670 0.00000 -0.00001 0.00002 0.00002 2.06671 R19 2.93757 -0.00009 -0.00003 -0.00034 -0.00037 2.93720 R20 2.06730 0.00004 0.00001 0.00007 0.00008 2.06737 R21 2.06670 0.00000 0.00000 0.00002 0.00002 2.06671 R22 2.08401 0.00002 0.00000 -0.00003 -0.00003 2.08398 R23 2.67052 -0.00004 0.00000 -0.00011 -0.00011 2.67041 R24 2.67006 0.00005 0.00000 0.00011 0.00011 2.67018 R25 2.07276 0.00008 -0.00001 0.00016 0.00015 2.07291 A1 1.99677 0.00001 0.00000 0.00001 0.00002 1.99679 A2 2.12446 0.00001 0.00001 0.00009 0.00010 2.12456 A3 2.16183 -0.00002 -0.00001 -0.00009 -0.00010 2.16172 A4 1.85696 0.00000 -0.00005 -0.00016 -0.00021 1.85675 A5 1.96728 -0.00001 0.00002 0.00006 0.00007 1.96735 A6 1.88574 0.00006 0.00005 0.00035 0.00039 1.88613 A7 1.91877 0.00000 0.00002 -0.00009 -0.00007 1.91871 A8 1.89937 -0.00005 0.00000 -0.00013 -0.00013 1.89924 A9 1.93305 0.00001 -0.00004 -0.00002 -0.00006 1.93298 A10 1.85716 -0.00003 -0.00005 -0.00031 -0.00036 1.85680 A11 1.96726 0.00001 0.00001 0.00008 0.00009 1.96735 A12 1.88613 0.00002 0.00000 0.00016 0.00015 1.88628 A13 1.91786 0.00003 0.00007 0.00033 0.00040 1.91826 A14 1.89946 -0.00005 0.00004 -0.00011 -0.00006 1.89939 A15 1.93332 0.00001 -0.00006 -0.00016 -0.00022 1.93309 A16 1.99679 -0.00003 0.00001 0.00001 0.00002 1.99682 A17 2.16165 0.00001 -0.00001 -0.00005 -0.00006 2.16159 A18 2.12460 0.00002 0.00001 0.00005 0.00005 2.12466 A19 1.90984 -0.00001 -0.00004 -0.00018 -0.00022 1.90962 A20 1.91126 0.00003 -0.00001 0.00003 0.00002 1.91129 A21 1.98760 -0.00004 0.00005 0.00002 0.00007 1.98768 A22 1.95295 -0.00004 0.00004 -0.00027 -0.00023 1.95272 A23 1.87051 0.00008 -0.00004 0.00049 0.00045 1.87096 A24 1.83132 -0.00003 0.00000 -0.00009 -0.00009 1.83122 A25 1.91147 -0.00001 0.00000 -0.00006 -0.00006 1.91141 A26 1.90931 0.00002 0.00002 0.00002 0.00004 1.90935 A27 1.98803 -0.00005 0.00005 -0.00012 -0.00007 1.98795 A28 1.95217 0.00000 0.00000 -0.00002 -0.00002 1.95215 A29 1.83151 -0.00002 -0.00002 -0.00011 -0.00013 1.83138 A30 1.87101 0.00006 -0.00005 0.00029 0.00024 1.87125 A31 1.90177 -0.00002 0.00000 -0.00010 -0.00010 1.90167 A32 1.90295 -0.00002 -0.00006 -0.00023 -0.00030 1.90265 A33 1.91053 0.00002 0.00002 0.00015 0.00017 1.91070 A34 1.86698 0.00000 0.00002 -0.00007 -0.00005 1.86694 A35 1.94424 0.00001 0.00002 0.00007 0.00010 1.94434 A36 1.93635 0.00000 0.00000 0.00016 0.00016 1.93651 A37 1.91086 0.00002 0.00000 0.00003 0.00003 1.91088 A38 1.90192 -0.00002 -0.00005 -0.00021 -0.00026 1.90166 A39 1.90227 -0.00001 0.00000 0.00009 0.00009 1.90236 A40 1.94425 0.00001 0.00003 0.00009 0.00012 1.94437 A41 1.93629 0.00001 0.00002 0.00018 0.00020 1.93649 A42 1.86721 -0.00001 0.00000 -0.00018 -0.00018 1.86703 A43 1.92881 -0.00001 0.00007 -0.00043 -0.00036 1.92845 A44 1.92893 -0.00002 0.00004 -0.00036 -0.00032 1.92861 A45 1.90821 0.00000 0.00000 0.00006 0.00006 1.90827 A46 1.88987 -0.00008 0.00002 -0.00018 -0.00016 1.88972 A47 1.90365 0.00006 -0.00005 0.00048 0.00043 1.90407 A48 1.90399 0.00005 -0.00007 0.00044 0.00037 1.90436 A49 1.90362 0.00005 -0.00006 0.00014 0.00008 1.90370 A50 1.90362 0.00008 -0.00006 0.00019 0.00013 1.90375 D1 -1.02870 -0.00002 -0.00005 -0.00018 -0.00023 -1.02894 D2 -3.13298 0.00000 -0.00006 0.00001 -0.00005 -3.13303 D3 1.00844 -0.00004 -0.00005 -0.00024 -0.00030 1.00815 D4 2.12959 -0.00001 -0.00017 -0.00088 -0.00105 2.12854 D5 0.02532 0.00000 -0.00018 -0.00069 -0.00087 0.02445 D6 -2.11644 -0.00004 -0.00017 -0.00095 -0.00111 -2.11756 D7 0.00002 0.00001 0.00003 0.00001 0.00004 0.00006 D8 -3.12397 0.00000 -0.00011 -0.00095 -0.00106 -3.12503 D9 3.12450 0.00001 0.00015 0.00073 0.00088 3.12538 D10 0.00051 0.00000 0.00001 -0.00023 -0.00022 0.00029 D11 -1.17176 0.00005 -0.00001 0.00052 0.00051 -1.17125 D12 0.97477 0.00002 0.00001 0.00008 0.00010 0.97486 D13 3.01873 -0.00001 0.00003 0.00001 0.00004 3.01877 D14 0.96347 0.00003 -0.00001 0.00043 0.00043 0.96390 D15 3.11000 0.00000 0.00002 0.00000 0.00001 3.11002 D16 -1.12922 -0.00003 0.00003 -0.00008 -0.00004 -1.12926 D17 3.08341 0.00001 -0.00004 0.00026 0.00023 3.08363 D18 -1.05325 -0.00002 -0.00002 -0.00017 -0.00019 -1.05344 D19 0.99071 -0.00005 0.00000 -0.00025 -0.00025 0.99047 D20 -0.95648 0.00001 0.00007 0.00021 0.00028 -0.95620 D21 -3.08689 0.00000 0.00006 0.00022 0.00028 -3.08660 D22 1.16436 0.00003 0.00009 0.00051 0.00059 1.16495 D23 1.05298 0.00001 0.00003 0.00014 0.00017 1.05315 D24 -1.07743 0.00000 0.00003 0.00015 0.00017 -1.07725 D25 -3.10937 0.00003 0.00005 0.00043 0.00048 -3.10889 D26 -3.11901 -0.00002 0.00004 -0.00008 -0.00004 -3.11905 D27 1.03377 -0.00003 0.00003 -0.00007 -0.00003 1.03373 D28 -0.99818 0.00000 0.00006 0.00022 0.00028 -0.99790 D29 1.02869 -0.00001 0.00003 0.00017 0.00020 1.02889 D30 -2.13009 0.00000 0.00016 0.00111 0.00127 -2.12882 D31 3.13196 0.00002 0.00008 0.00042 0.00050 3.13246 D32 -0.02682 0.00003 0.00021 0.00136 0.00157 -0.02525 D33 -1.00886 0.00006 0.00001 0.00038 0.00039 -1.00847 D34 2.11555 0.00007 0.00014 0.00131 0.00145 2.11701 D35 -0.97490 -0.00001 -0.00004 -0.00020 -0.00024 -0.97514 D36 1.17045 -0.00001 -0.00003 -0.00025 -0.00028 1.17017 D37 -3.01951 0.00005 -0.00005 0.00006 0.00001 -3.01949 D38 -3.10970 -0.00003 -0.00006 -0.00029 -0.00035 -3.11006 D39 -0.96436 -0.00002 -0.00004 -0.00035 -0.00039 -0.96475 D40 1.12887 0.00003 -0.00006 -0.00004 -0.00010 1.12877 D41 1.05373 -0.00002 -0.00006 -0.00023 -0.00029 1.05344 D42 -3.08411 -0.00002 -0.00004 -0.00028 -0.00032 -3.08443 D43 -0.99088 0.00003 -0.00006 0.00003 -0.00003 -0.99091 D44 3.08688 -0.00003 0.00005 -0.00015 -0.00010 3.08678 D45 -1.16434 -0.00005 0.00004 -0.00042 -0.00038 -1.16472 D46 0.95679 -0.00005 0.00001 -0.00027 -0.00026 0.95653 D47 1.07694 0.00002 0.00009 0.00019 0.00028 1.07722 D48 3.10890 0.00000 0.00008 -0.00008 0.00001 3.10891 D49 -1.05316 0.00000 0.00005 0.00007 0.00012 -1.05304 D50 -1.03335 0.00001 0.00002 -0.00004 -0.00003 -1.03338 D51 0.99861 -0.00001 0.00001 -0.00031 -0.00030 0.99830 D52 3.11973 -0.00001 -0.00002 -0.00017 -0.00019 3.11955 D53 -0.00009 0.00001 0.00003 0.00016 0.00019 0.00009 D54 -2.11981 0.00000 0.00000 0.00018 0.00019 -2.11962 D55 2.14061 -0.00006 0.00007 -0.00009 -0.00001 2.14059 D56 2.12067 0.00000 0.00000 -0.00023 -0.00023 2.12044 D57 0.00095 -0.00001 -0.00002 -0.00021 -0.00023 0.00073 D58 -2.02182 -0.00007 0.00005 -0.00047 -0.00043 -2.02224 D59 -2.14007 0.00006 -0.00002 0.00017 0.00014 -2.13992 D60 2.02341 0.00005 -0.00005 0.00019 0.00014 2.02355 D61 0.00064 -0.00001 0.00002 -0.00008 -0.00006 0.00058 D62 -1.88830 0.00000 0.00018 0.00014 0.00031 -1.88799 D63 2.28014 -0.00002 0.00022 0.00001 0.00023 2.28037 D64 0.20146 0.00000 0.00019 0.00013 0.00032 0.20178 D65 1.88790 -0.00003 -0.00021 -0.00024 -0.00045 1.88746 D66 -0.20247 0.00002 -0.00022 -0.00002 -0.00024 -0.20271 D67 -2.28059 0.00000 -0.00019 -0.00008 -0.00027 -2.28086 D68 0.00005 0.00000 -0.00005 -0.00007 -0.00012 -0.00007 D69 2.10490 -0.00001 -0.00010 -0.00026 -0.00036 2.10454 D70 -2.10015 -0.00001 -0.00006 -0.00031 -0.00037 -2.10052 D71 -2.10438 0.00001 -0.00008 -0.00009 -0.00017 -2.10455 D72 0.00046 0.00000 -0.00012 -0.00028 -0.00040 0.00006 D73 2.07860 0.00000 -0.00009 -0.00033 -0.00042 2.07818 D74 2.10092 -0.00001 -0.00012 -0.00016 -0.00028 2.10064 D75 -2.07742 -0.00002 -0.00017 -0.00035 -0.00051 -2.07793 D76 0.00072 -0.00002 -0.00013 -0.00040 -0.00053 0.00019 D77 -1.77756 0.00004 0.00026 0.00088 0.00114 -1.77642 D78 0.33746 -0.00004 0.00036 0.00006 0.00042 0.33788 D79 2.40738 0.00001 0.00025 0.00076 0.00101 2.40840 D80 1.77795 -0.00006 -0.00023 -0.00099 -0.00122 1.77673 D81 -0.33699 0.00002 -0.00035 -0.00013 -0.00048 -0.33747 D82 -2.40670 -0.00003 -0.00025 -0.00086 -0.00111 -2.40781 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.401560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934803 0.476918 -0.807333 2 6 0 0.788796 1.212815 -0.145185 3 6 0 0.586537 -1.369106 -0.074777 4 6 0 1.830142 -0.857806 -0.770830 5 1 0 2.770718 1.006303 -1.255219 6 6 0 -0.500479 0.773671 -0.887772 7 1 0 -0.476330 1.153015 -1.913745 8 6 0 -0.621743 -0.775526 -0.845564 9 1 0 -0.660438 -1.208468 -1.849671 10 1 0 0.524493 -2.460718 -0.068863 11 1 0 0.897806 2.299413 -0.198325 12 6 0 0.580675 -0.809253 1.374840 13 1 0 -0.340646 -1.124097 1.873702 14 1 0 1.411976 -1.251628 1.931016 15 6 0 0.701956 0.739733 1.332604 16 1 0 -0.157030 1.220625 1.809823 17 1 0 1.594401 1.076864 1.867366 18 6 0 -2.375824 0.173496 0.328562 19 1 0 -2.212971 0.189973 1.419141 20 8 0 -1.883885 -1.029122 -0.226971 21 8 0 -1.705116 1.253390 -0.288316 22 1 0 -3.449996 0.251872 0.120512 23 1 0 2.571692 -1.534359 -1.185542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514369 0.000000 3 C 2.400471 2.590787 0.000000 4 C 1.339319 2.400688 1.514090 0.000000 5 H 1.086096 2.280973 3.436082 2.143414 0.000000 6 C 2.454614 1.551294 2.536544 2.847312 3.299980 7 H 2.737666 2.175299 3.297359 3.266415 3.316400 8 C 2.847104 2.536464 1.551254 2.454403 3.853768 9 H 3.265313 3.296689 2.175086 2.736759 4.126914 10 H 3.341260 3.683819 1.093390 2.183300 4.298047 11 H 2.183516 1.093345 3.683773 3.341414 2.509374 12 C 2.872243 2.538217 1.553982 2.483430 3.874241 13 H 3.863789 3.288267 2.171697 3.431731 4.899933 14 H 3.280209 3.282139 2.172178 2.762232 4.134794 15 C 2.483608 1.554094 2.537960 2.872171 3.323802 16 H 3.431963 2.171798 3.288057 3.863741 4.244070 17 H 2.762214 2.172060 3.281840 3.280031 3.337550 18 C 4.468089 3.364437 3.364206 4.467929 5.448745 19 H 4.716307 3.536089 3.535500 4.715991 5.714521 20 O 4.145764 3.489440 2.498347 3.757543 5.183202 21 O 3.757831 2.498345 3.489234 4.145843 4.585744 22 H 5.468784 4.354464 4.354229 5.468613 6.415535 23 H 2.143341 3.436281 2.280778 1.086098 2.549399 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 C 1.554508 2.209394 0.000000 9 H 2.209006 2.369515 1.094151 0.000000 10 H 3.490337 4.179031 2.181054 2.478603 0.000000 11 H 2.181383 2.478941 3.490444 4.178552 4.776502 12 C 2.965461 3.972725 2.525300 3.478104 2.194259 13 H 3.354521 4.421357 2.755889 3.738033 2.511688 14 H 3.962939 4.912249 3.474490 4.311654 2.499807 15 C 2.525287 3.478209 2.965233 3.972213 3.498355 16 H 2.755857 3.737845 3.354349 4.421064 4.188821 17 H 3.474369 4.311673 3.962655 4.911558 4.172309 18 C 2.314432 3.097655 2.314306 3.097914 3.938130 19 H 2.931754 3.879626 2.931396 3.879578 4.090724 20 O 2.366544 3.096472 1.428276 2.040134 2.806199 21 O 1.428505 2.040100 2.366584 3.096760 4.337501 22 H 3.160468 3.713885 3.160359 3.714276 4.815659 23 H 3.854077 4.128281 3.299915 3.315711 2.509210 11 12 13 14 15 11 H 0.000000 12 C 3.498460 0.000000 13 H 4.188972 1.093994 0.000000 14 H 4.172332 1.093658 1.758190 0.000000 15 C 2.194243 1.554300 2.203105 2.197212 0.000000 16 H 2.511797 2.203139 2.352768 2.930614 1.094008 17 H 2.499390 2.197193 2.930644 2.336494 1.093657 18 C 3.938754 3.286545 2.865860 4.352730 3.286557 19 H 4.091805 2.967300 2.332167 3.934522 2.967579 20 O 4.337946 2.947575 2.608339 3.945772 3.499671 21 O 2.806683 3.499346 3.491210 4.573489 2.947070 22 H 4.816375 4.352658 3.825575 5.401593 4.352687 23 H 4.298175 3.323476 4.243702 3.337337 3.874077 16 17 18 19 20 16 H 0.000000 17 H 1.758263 0.000000 18 C 2.865948 4.352778 0.000000 19 H 2.332760 3.934915 1.102795 0.000000 20 O 3.491693 4.573827 1.413120 2.074650 0.000000 21 O 2.607649 3.945242 1.412996 2.074652 2.290323 22 H 3.825687 5.401671 1.096939 1.794576 2.052899 23 H 4.899804 4.134469 5.448596 5.714079 4.585444 21 22 23 21 O 0.000000 22 H 2.052994 0.000000 23 H 5.183401 6.415382 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 2.019170 0.669403 -0.668240 2 6 0 0.797561 1.295485 -0.028703 3 6 0 0.797504 -1.295302 -0.028142 4 6 0 2.019034 -0.669916 -0.667848 5 1 0 2.824937 1.274301 -1.073756 6 6 0 -0.427984 0.777227 -0.826176 7 1 0 -0.400212 1.184820 -1.841164 8 6 0 -0.427922 -0.777281 -0.825874 9 1 0 -0.399374 -1.184695 -1.840943 10 1 0 0.821646 -2.388189 -0.050919 11 1 0 0.822158 2.388313 -0.051595 12 6 0 0.699934 -0.776900 1.433569 13 1 0 -0.209530 -1.176031 1.892256 14 1 0 1.544865 -1.167871 2.007434 15 6 0 0.699907 0.777401 1.433234 16 1 0 -0.209541 1.176737 1.891805 17 1 0 1.544940 1.168622 2.006776 18 6 0 -2.288992 -0.000068 0.309190 19 1 0 -2.163804 -0.000337 1.404855 20 8 0 -1.685720 -1.145203 -0.257940 21 8 0 -1.685734 1.145120 -0.257541 22 1 0 -3.358596 -0.000193 0.065836 23 1 0 2.824868 -1.275097 -1.072811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118512 1.1813024 1.0825080 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9335520340 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= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000073 0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678774 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036730 0.000020439 0.000021424 2 6 -0.000013935 -0.000080575 0.000021783 3 6 -0.000093835 -0.000064968 0.000048330 4 6 0.000080750 0.000054967 -0.000020458 5 1 -0.000007037 -0.000007094 -0.000016882 6 6 -0.000105416 0.000208444 0.000118286 7 1 0.000042329 -0.000057334 -0.000045446 8 6 -0.000066776 -0.000114819 -0.000035234 9 1 0.000023638 0.000015321 -0.000023709 10 1 0.000009820 0.000010009 0.000014124 11 1 -0.000007551 0.000009894 -0.000006879 12 6 -0.000007096 0.000120457 -0.000032558 13 1 -0.000021423 -0.000012524 0.000003877 14 1 -0.000005928 -0.000018054 -0.000003218 15 6 0.000004527 -0.000079378 -0.000044080 16 1 -0.000007097 0.000012313 -0.000002117 17 1 -0.000010589 0.000017085 0.000013450 18 6 0.000001013 -0.000048905 0.000013237 19 1 0.000003001 0.000009768 0.000035094 20 8 0.000100936 0.000080784 0.000010799 21 8 0.000151063 -0.000090559 -0.000033608 22 1 -0.000017923 0.000012994 -0.000006326 23 1 -0.000015741 0.000001736 -0.000029889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208444 RMS 0.000055412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148686 RMS 0.000023551 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 DE= -7.52D-07 DEPred=-5.40D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.95D-03 DXMaxT set to 8.62D-01 ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00252 0.00575 0.01239 0.01756 0.02039 Eigenvalues --- 0.02355 0.02792 0.03384 0.03561 0.04283 Eigenvalues --- 0.04438 0.04899 0.04987 0.05253 0.05381 Eigenvalues --- 0.05498 0.06199 0.06657 0.07339 0.07542 Eigenvalues --- 0.07903 0.07917 0.08196 0.08495 0.08775 Eigenvalues --- 0.08898 0.09743 0.10254 0.10647 0.11062 Eigenvalues --- 0.11931 0.12342 0.12628 0.15984 0.15986 Eigenvalues --- 0.17040 0.19328 0.20271 0.23834 0.26483 Eigenvalues --- 0.27090 0.28993 0.31121 0.32093 0.32477 Eigenvalues --- 0.32502 0.32797 0.33876 0.34002 0.34237 Eigenvalues --- 0.34721 0.34989 0.35305 0.35385 0.36586 Eigenvalues --- 0.36984 0.37185 0.39063 0.40515 0.42381 Eigenvalues --- 0.43553 0.44495 0.49779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.13488909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67212 -0.66374 -0.00838 Iteration 1 RMS(Cart)= 0.00040923 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00003 -0.00019 -0.00005 -0.00024 2.86150 R2 2.53095 -0.00001 0.00008 -0.00008 0.00001 2.53095 R3 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.93152 -0.00009 -0.00012 -0.00014 -0.00026 2.93126 R5 2.06612 0.00001 0.00001 0.00003 0.00004 2.06617 R6 2.93681 -0.00003 -0.00009 -0.00013 -0.00021 2.93660 R7 2.86121 0.00007 0.00006 0.00019 0.00025 2.86147 R8 2.93145 -0.00006 -0.00002 -0.00008 -0.00011 2.93134 R9 2.06621 -0.00001 -0.00002 -0.00002 -0.00004 2.06617 R10 2.93660 -0.00001 0.00007 -0.00002 0.00004 2.93664 R11 2.05243 0.00000 0.00000 0.00000 0.00000 2.05242 R12 2.06759 0.00002 0.00000 0.00009 0.00009 2.06768 R13 2.93760 0.00002 0.00024 0.00010 0.00034 2.93794 R14 2.69948 -0.00015 -0.00009 -0.00043 -0.00052 2.69896 R15 2.06765 0.00002 -0.00002 0.00005 0.00004 2.06768 R16 2.69905 -0.00009 0.00013 -0.00028 -0.00016 2.69889 R17 2.06735 0.00002 0.00004 0.00003 0.00008 2.06743 R18 2.06671 0.00000 0.00001 0.00001 0.00002 2.06673 R19 2.93720 -0.00005 -0.00026 -0.00016 -0.00041 2.93679 R20 2.06737 0.00001 0.00005 0.00000 0.00006 2.06743 R21 2.06671 0.00000 0.00001 0.00001 0.00002 2.06673 R22 2.08398 0.00003 -0.00002 0.00010 0.00008 2.08405 R23 2.67041 -0.00002 -0.00007 -0.00006 -0.00013 2.67028 R24 2.67018 0.00001 0.00007 -0.00001 0.00006 2.67024 R25 2.07291 0.00002 0.00010 0.00000 0.00010 2.07302 A1 1.99679 0.00001 0.00001 0.00001 0.00002 1.99681 A2 2.12456 0.00000 0.00007 0.00004 0.00011 2.12466 A3 2.16172 -0.00001 -0.00007 -0.00004 -0.00011 2.16161 A4 1.85675 0.00000 -0.00015 0.00001 -0.00015 1.85660 A5 1.96735 -0.00001 0.00005 -0.00005 0.00001 1.96736 A6 1.88613 0.00003 0.00027 0.00012 0.00039 1.88652 A7 1.91871 0.00000 -0.00004 -0.00008 -0.00012 1.91859 A8 1.89924 -0.00003 -0.00008 -0.00006 -0.00015 1.89910 A9 1.93298 0.00001 -0.00005 0.00006 0.00001 1.93299 A10 1.85680 -0.00001 -0.00026 -0.00002 -0.00028 1.85652 A11 1.96735 0.00001 0.00006 -0.00001 0.00005 1.96740 A12 1.88628 0.00001 0.00010 0.00009 0.00019 1.88647 A13 1.91826 0.00001 0.00028 0.00006 0.00034 1.91859 A14 1.89939 -0.00003 -0.00003 -0.00015 -0.00019 1.89921 A15 1.93309 0.00001 -0.00016 0.00003 -0.00013 1.93296 A16 1.99682 -0.00002 0.00002 -0.00002 0.00000 1.99681 A17 2.16159 0.00001 -0.00004 0.00002 -0.00002 2.16157 A18 2.12466 0.00001 0.00004 0.00000 0.00004 2.12470 A19 1.90962 0.00001 -0.00015 0.00017 0.00002 1.90964 A20 1.91129 0.00001 0.00001 0.00005 0.00006 1.91135 A21 1.98768 -0.00003 0.00006 -0.00018 -0.00012 1.98755 A22 1.95272 -0.00004 -0.00015 -0.00054 -0.00069 1.95203 A23 1.87096 0.00004 0.00030 0.00041 0.00070 1.87167 A24 1.83122 0.00000 -0.00006 0.00007 0.00001 1.83123 A25 1.91141 -0.00001 -0.00004 -0.00008 -0.00012 1.91129 A26 1.90935 0.00002 0.00003 0.00020 0.00023 1.90959 A27 1.98795 -0.00003 -0.00004 -0.00027 -0.00031 1.98764 A28 1.95215 -0.00001 -0.00001 -0.00015 -0.00016 1.95199 A29 1.83138 0.00000 -0.00009 -0.00002 -0.00012 1.83126 A30 1.87125 0.00003 0.00015 0.00031 0.00047 1.87172 A31 1.90167 -0.00001 -0.00007 -0.00013 -0.00020 1.90147 A32 1.90265 -0.00001 -0.00021 0.00000 -0.00021 1.90244 A33 1.91070 0.00001 0.00012 0.00009 0.00021 1.91091 A34 1.86694 0.00000 -0.00003 -0.00009 -0.00012 1.86682 A35 1.94434 0.00001 0.00007 0.00003 0.00010 1.94444 A36 1.93651 0.00000 0.00011 0.00009 0.00020 1.93671 A37 1.91088 0.00001 0.00002 -0.00004 -0.00002 1.91087 A38 1.90166 -0.00001 -0.00019 -0.00009 -0.00027 1.90138 A39 1.90236 0.00000 0.00006 0.00013 0.00019 1.90255 A40 1.94437 0.00000 0.00009 -0.00001 0.00007 1.94444 A41 1.93649 0.00000 0.00014 0.00012 0.00025 1.93674 A42 1.86703 -0.00001 -0.00012 -0.00011 -0.00023 1.86680 A43 1.92845 0.00002 -0.00023 0.00036 0.00014 1.92859 A44 1.92861 0.00000 -0.00021 0.00018 -0.00003 1.92858 A45 1.90827 0.00000 0.00004 -0.00004 0.00000 1.90827 A46 1.88972 -0.00003 -0.00010 0.00006 -0.00004 1.88968 A47 1.90407 0.00001 0.00028 -0.00019 0.00009 1.90416 A48 1.90436 0.00000 0.00023 -0.00039 -0.00016 1.90420 A49 1.90370 0.00001 0.00004 0.00014 0.00018 1.90388 A50 1.90375 0.00003 0.00007 0.00010 0.00018 1.90393 D1 -1.02894 0.00000 -0.00017 -0.00001 -0.00018 -1.02912 D2 -3.13303 0.00000 -0.00005 0.00010 0.00006 -3.13297 D3 1.00815 -0.00002 -0.00021 -0.00002 -0.00023 1.00792 D4 2.12854 0.00000 -0.00074 -0.00025 -0.00100 2.12754 D5 0.02445 0.00000 -0.00062 -0.00014 -0.00076 0.02369 D6 -2.11756 -0.00002 -0.00078 -0.00026 -0.00105 -2.11861 D7 0.00006 0.00000 0.00003 0.00001 0.00004 0.00010 D8 -3.12503 0.00000 -0.00073 -0.00041 -0.00114 -3.12618 D9 3.12538 0.00001 0.00062 0.00026 0.00088 3.12626 D10 0.00029 0.00000 -0.00014 -0.00016 -0.00031 -0.00001 D11 -1.17125 0.00004 0.00034 0.00054 0.00088 -1.17037 D12 0.97486 0.00001 0.00007 0.00001 0.00007 0.97494 D13 3.01877 0.00000 0.00003 0.00001 0.00005 3.01882 D14 0.96390 0.00002 0.00029 0.00044 0.00073 0.96463 D15 3.11002 0.00000 0.00001 -0.00009 -0.00007 3.10994 D16 -1.12926 -0.00002 -0.00002 -0.00008 -0.00010 -1.12936 D17 3.08363 0.00001 0.00014 0.00043 0.00057 3.08420 D18 -1.05344 -0.00001 -0.00013 -0.00010 -0.00023 -1.05367 D19 0.99047 -0.00003 -0.00016 -0.00009 -0.00026 0.99021 D20 -0.95620 0.00000 0.00020 -0.00011 0.00009 -0.95610 D21 -3.08660 0.00000 0.00020 -0.00001 0.00019 -3.08641 D22 1.16495 0.00001 0.00042 0.00010 0.00051 1.16546 D23 1.05315 0.00001 0.00012 -0.00007 0.00005 1.05320 D24 -1.07725 0.00001 0.00012 0.00003 0.00015 -1.07711 D25 -3.10889 0.00002 0.00034 0.00013 0.00047 -3.10842 D26 -3.11905 -0.00001 -0.00002 -0.00017 -0.00018 -3.11923 D27 1.03373 -0.00001 -0.00002 -0.00007 -0.00009 1.03365 D28 -0.99790 0.00000 0.00020 0.00004 0.00024 -0.99766 D29 1.02889 0.00000 0.00014 0.00004 0.00018 1.02907 D30 -2.12882 0.00000 0.00088 0.00046 0.00134 -2.12748 D31 3.13246 0.00001 0.00035 0.00009 0.00045 3.13290 D32 -0.02525 0.00001 0.00110 0.00051 0.00160 -0.02365 D33 -1.00847 0.00003 0.00026 0.00019 0.00045 -1.00802 D34 2.11701 0.00004 0.00101 0.00060 0.00161 2.11861 D35 -0.97514 0.00000 -0.00017 -0.00004 -0.00021 -0.97534 D36 1.17017 0.00000 -0.00019 -0.00015 -0.00034 1.16983 D37 -3.01949 0.00003 0.00000 0.00022 0.00022 -3.01928 D38 -3.11006 -0.00001 -0.00025 -0.00004 -0.00029 -3.11035 D39 -0.96475 -0.00001 -0.00027 -0.00015 -0.00042 -0.96517 D40 1.12877 0.00002 -0.00008 0.00021 0.00013 1.12890 D41 1.05344 -0.00001 -0.00020 -0.00002 -0.00023 1.05322 D42 -3.08443 -0.00001 -0.00022 -0.00013 -0.00036 -3.08479 D43 -0.99091 0.00002 -0.00003 0.00023 0.00020 -0.99071 D44 3.08678 -0.00002 -0.00006 -0.00025 -0.00031 3.08648 D45 -1.16472 -0.00003 -0.00024 -0.00043 -0.00067 -1.16539 D46 0.95653 -0.00003 -0.00017 -0.00026 -0.00043 0.95610 D47 1.07722 0.00001 0.00021 -0.00019 0.00002 1.07724 D48 3.10891 -0.00001 0.00002 -0.00037 -0.00035 3.10856 D49 -1.05304 0.00000 0.00009 -0.00020 -0.00011 -1.05314 D50 -1.03338 0.00001 -0.00001 -0.00018 -0.00020 -1.03358 D51 0.99830 -0.00001 -0.00020 -0.00036 -0.00056 0.99774 D52 3.11955 0.00000 -0.00013 -0.00019 -0.00032 3.11923 D53 0.00009 0.00001 0.00013 0.00006 0.00019 0.00028 D54 -2.11962 0.00000 0.00013 -0.00004 0.00009 -2.11954 D55 2.14059 -0.00004 0.00001 -0.00032 -0.00032 2.14028 D56 2.12044 0.00001 -0.00015 -0.00005 -0.00020 2.12024 D57 0.00073 0.00000 -0.00016 -0.00015 -0.00030 0.00042 D58 -2.02224 -0.00004 -0.00028 -0.00043 -0.00071 -2.02295 D59 -2.13992 0.00004 0.00009 0.00021 0.00030 -2.13962 D60 2.02355 0.00002 0.00009 0.00011 0.00020 2.02375 D61 0.00058 -0.00001 -0.00003 -0.00017 -0.00021 0.00037 D62 -1.88799 0.00001 0.00025 -0.00039 -0.00015 -1.88813 D63 2.28037 -0.00001 0.00020 -0.00079 -0.00059 2.27977 D64 0.20178 0.00001 0.00025 -0.00039 -0.00014 0.20164 D65 1.88746 -0.00003 -0.00034 0.00041 0.00007 1.88752 D66 -0.20271 0.00000 -0.00021 0.00067 0.00047 -0.20225 D67 -2.28086 0.00000 -0.00022 0.00071 0.00049 -2.28037 D68 -0.00007 0.00000 -0.00009 0.00018 0.00009 0.00002 D69 2.10454 0.00000 -0.00026 0.00004 -0.00022 2.10432 D70 -2.10052 -0.00001 -0.00026 -0.00003 -0.00029 -2.10082 D71 -2.10455 0.00000 -0.00013 0.00027 0.00014 -2.10441 D72 0.00006 0.00000 -0.00029 0.00012 -0.00017 -0.00011 D73 2.07818 0.00000 -0.00030 0.00005 -0.00024 2.07794 D74 2.10064 0.00000 -0.00021 0.00030 0.00009 2.10073 D75 -2.07793 -0.00001 -0.00038 0.00016 -0.00022 -2.07816 D76 0.00019 -0.00001 -0.00038 0.00009 -0.00030 -0.00011 D77 -1.77642 0.00000 0.00082 -0.00144 -0.00062 -1.77704 D78 0.33788 0.00000 0.00036 -0.00096 -0.00060 0.33728 D79 2.40840 -0.00002 0.00073 -0.00149 -0.00076 2.40764 D80 1.77673 0.00000 -0.00087 0.00144 0.00057 1.77730 D81 -0.33747 -0.00001 -0.00039 0.00084 0.00045 -0.33703 D82 -2.40781 0.00000 -0.00080 0.00125 0.00045 -2.40736 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002394 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-3.564149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934730 0.476992 -0.807375 2 6 0 0.788945 1.212736 -0.144963 3 6 0 0.586594 -1.369208 -0.074649 4 6 0 1.830150 -0.857744 -0.770958 5 1 0 2.770203 1.006362 -1.256101 6 6 0 -0.500218 0.773706 -0.887529 7 1 0 -0.475725 1.152497 -1.913747 8 6 0 -0.621550 -0.775672 -0.845567 9 1 0 -0.660168 -1.208301 -1.849833 10 1 0 0.524783 -2.460812 -0.068389 11 1 0 0.897870 2.299367 -0.198096 12 6 0 0.580388 -0.809064 1.374878 13 1 0 -0.341131 -1.123960 1.873431 14 1 0 1.411422 -1.251711 1.931252 15 6 0 0.701784 0.739695 1.332700 16 1 0 -0.157402 1.220734 1.809480 17 1 0 1.593888 1.077036 1.867919 18 6 0 -2.375504 0.173414 0.328737 19 1 0 -2.213059 0.190000 1.419416 20 8 0 -1.883456 -1.029150 -0.226634 21 8 0 -1.704532 1.253284 -0.287968 22 1 0 -3.449633 0.251993 0.120257 23 1 0 2.571158 -1.534190 -1.186809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514242 0.000000 3 C 2.400586 2.590815 0.000000 4 C 1.339323 2.400597 1.514223 0.000000 5 H 1.086095 2.280921 3.436177 2.143352 0.000000 6 C 2.454269 1.551158 2.536537 2.847075 3.299338 7 H 2.736907 2.175227 3.296939 3.265593 3.315102 8 C 2.846962 2.536554 1.551197 2.454207 3.853333 9 H 3.265031 3.296654 2.175221 2.736520 4.126099 10 H 3.341368 3.683829 1.093370 2.183440 4.298123 11 H 2.183426 1.093369 3.683826 3.341357 2.509356 12 C 2.872353 2.537930 1.554004 2.483725 3.874676 13 H 3.863847 3.288029 2.171598 3.431928 4.900270 14 H 3.280600 3.282018 2.172046 2.762695 4.135746 15 C 2.483764 1.553980 2.537986 2.872351 3.324358 16 H 3.431923 2.171517 3.288050 3.863819 4.244362 17 H 2.762865 2.172106 3.282122 3.280682 3.338894 18 C 4.467776 3.364271 3.363990 4.467677 5.448285 19 H 4.716473 3.536284 3.535735 4.716254 5.714695 20 O 4.145391 3.489190 2.497977 3.757198 5.182630 21 O 3.757212 2.497903 3.488873 4.145322 4.584921 22 H 5.468317 4.354183 4.354011 5.468262 6.414811 23 H 2.143331 3.436179 2.280923 1.086096 2.549280 6 7 8 9 10 6 C 0.000000 7 H 1.094169 0.000000 8 C 1.554689 2.209098 0.000000 9 H 2.209064 2.368854 1.094171 0.000000 10 H 3.490519 4.178800 2.181234 2.479201 0.000000 11 H 2.181195 2.479018 3.490519 4.178451 4.776538 12 C 2.965022 3.972173 2.525103 3.478093 2.194170 13 H 3.354005 4.420757 2.755520 3.737860 2.511503 14 H 3.962601 4.911777 3.474235 4.311609 2.499323 15 C 2.524952 3.477981 2.965198 3.972168 3.498231 16 H 2.755216 3.737433 3.354153 4.420809 4.188740 17 H 3.474160 4.311612 3.962790 4.911743 4.172367 18 C 2.314379 3.097822 2.314327 3.098012 3.938085 19 H 2.931985 3.880040 2.931821 3.880040 4.090984 20 O 2.366521 3.096392 1.428193 2.040417 2.806120 21 O 1.428229 2.040413 2.366523 3.096695 4.337346 22 H 3.160200 3.713787 3.160216 3.714139 4.815691 23 H 3.853480 4.126769 3.299269 3.314705 2.509411 11 12 13 14 15 11 H 0.000000 12 C 3.498198 0.000000 13 H 4.188737 1.094035 0.000000 14 H 4.172291 1.093666 1.758154 0.000000 15 C 2.194166 1.554082 2.203014 2.197168 0.000000 16 H 2.511456 2.203019 2.352750 2.930703 1.094038 17 H 2.499391 2.197191 2.930651 2.336743 1.093667 18 C 3.938554 3.285874 2.864948 4.351992 3.286079 19 H 4.091901 2.967063 2.331681 3.934129 2.967490 20 O 4.337697 2.946830 2.607303 3.944899 3.499115 21 O 2.806219 3.498456 3.490243 4.572648 2.946302 22 H 4.816002 4.352124 3.824873 5.400989 4.352257 23 H 4.298093 3.324337 4.244383 3.338725 3.874666 16 17 18 19 20 16 H 0.000000 17 H 1.758147 0.000000 18 C 2.865214 4.352205 0.000000 19 H 2.332443 3.934570 1.102834 0.000000 20 O 3.490989 4.573303 1.413049 2.074716 0.000000 21 O 2.606522 3.944425 1.413028 2.074689 2.290258 22 H 3.825012 5.401123 1.096993 1.794651 2.052942 23 H 4.900244 4.135811 5.448142 5.714366 4.584821 21 22 23 21 O 0.000000 22 H 2.052951 0.000000 23 H 5.182611 6.414733 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 2.019192 0.669185 -0.668050 2 6 0 0.797684 1.295365 -0.028716 3 6 0 0.797379 -1.295450 -0.027586 4 6 0 2.019057 -0.670137 -0.667398 5 1 0 2.824687 1.273902 -1.074374 6 6 0 -0.427589 0.777101 -0.826337 7 1 0 -0.399140 1.183913 -1.841670 8 6 0 -0.427669 -0.777587 -0.825888 9 1 0 -0.398833 -1.184941 -1.840994 10 1 0 0.821678 -2.388326 -0.049722 11 1 0 0.822268 2.388212 -0.051878 12 6 0 0.699109 -0.776399 1.433872 13 1 0 -0.210678 -1.175414 1.892115 14 1 0 1.543620 -1.167573 2.008233 15 6 0 0.699310 0.777682 1.433194 16 1 0 -0.210426 1.177336 1.890990 17 1 0 1.543851 1.169170 2.007299 18 6 0 -2.288863 0.000103 0.308689 19 1 0 -2.164371 0.000183 1.404474 20 8 0 -1.685419 -1.145158 -0.257828 21 8 0 -1.685131 1.145100 -0.258002 22 1 0 -3.358364 0.000198 0.064641 23 1 0 2.824444 -1.275377 -1.073155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118338 1.1815478 1.0827344 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9689379687 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 0.000117 0.000030 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601679125 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012882 -0.000026011 0.000000376 2 6 0.000003850 0.000000953 0.000009652 3 6 -0.000008852 0.000007812 0.000012562 4 6 0.000027172 0.000025357 -0.000014321 5 1 -0.000000231 -0.000000445 -0.000000909 6 6 -0.000051136 0.000049829 0.000017098 7 1 0.000000667 -0.000002202 -0.000004201 8 6 -0.000031633 -0.000040483 0.000024981 9 1 -0.000005384 -0.000002730 0.000001210 10 1 -0.000000518 0.000001467 -0.000005044 11 1 -0.000001339 -0.000000074 -0.000001457 12 6 -0.000003391 -0.000014759 -0.000008606 13 1 0.000003596 0.000000811 -0.000002263 14 1 -0.000001454 0.000001262 0.000004258 15 6 -0.000007758 0.000015249 -0.000001605 16 1 0.000003987 -0.000006778 -0.000001125 17 1 0.000001705 -0.000003220 -0.000002562 18 6 -0.000043359 -0.000004919 -0.000007340 19 1 0.000005085 0.000000637 0.000006154 20 8 0.000043413 0.000028310 -0.000012863 21 8 0.000047473 -0.000027113 -0.000022074 22 1 0.000007123 -0.000000670 0.000009530 23 1 -0.000001897 -0.000002284 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051136 RMS 0.000017365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041592 RMS 0.000006617 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 DE= -3.51D-07 DEPred=-3.56D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.94D-03 DXMaxT set to 8.62D-01 ITU= 0 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00244 0.00560 0.01213 0.01754 0.02038 Eigenvalues --- 0.02350 0.02787 0.03390 0.03611 0.04277 Eigenvalues --- 0.04418 0.04898 0.04969 0.05277 0.05358 Eigenvalues --- 0.05516 0.06206 0.06678 0.07346 0.07447 Eigenvalues --- 0.07881 0.07912 0.08156 0.08568 0.08784 Eigenvalues --- 0.08991 0.09744 0.10322 0.10683 0.11073 Eigenvalues --- 0.11957 0.12345 0.12566 0.15981 0.15994 Eigenvalues --- 0.17043 0.19243 0.20103 0.24039 0.26561 Eigenvalues --- 0.27098 0.28979 0.30987 0.32056 0.32480 Eigenvalues --- 0.32503 0.32798 0.33723 0.33966 0.34205 Eigenvalues --- 0.34701 0.34948 0.35305 0.35385 0.36606 Eigenvalues --- 0.36927 0.37146 0.39101 0.39939 0.41692 Eigenvalues --- 0.43409 0.44630 0.49867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.31542017D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04688 -0.03627 -0.04664 0.03604 Iteration 1 RMS(Cart)= 0.00007129 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 0.00002 0.00002 0.00001 0.00003 2.86153 R2 2.53095 -0.00002 -0.00001 -0.00004 -0.00004 2.53091 R3 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.93126 0.00001 -0.00003 0.00007 0.00004 2.93130 R5 2.06617 0.00000 0.00001 -0.00001 0.00000 2.06617 R6 2.93660 0.00000 -0.00002 0.00000 -0.00001 2.93658 R7 2.86147 0.00003 0.00003 0.00003 0.00006 2.86153 R8 2.93134 0.00000 0.00001 -0.00001 0.00001 2.93134 R9 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R10 2.93664 -0.00001 -0.00002 -0.00002 -0.00004 2.93660 R11 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R12 2.06768 0.00000 0.00002 -0.00001 0.00002 2.06770 R13 2.93794 0.00002 -0.00003 0.00008 0.00004 2.93798 R14 2.69896 -0.00004 -0.00006 -0.00007 -0.00013 2.69883 R15 2.06768 0.00000 0.00001 -0.00001 0.00001 2.06769 R16 2.69889 -0.00003 -0.00006 -0.00005 -0.00010 2.69879 R17 2.06743 0.00000 0.00000 0.00000 -0.00001 2.06742 R18 2.06673 0.00000 0.00001 -0.00001 0.00000 2.06673 R19 2.93679 0.00000 0.00000 0.00002 0.00002 2.93681 R20 2.06743 -0.00001 0.00000 -0.00001 -0.00002 2.06742 R21 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R22 2.08405 0.00001 0.00001 0.00002 0.00002 2.08408 R23 2.67028 0.00000 -0.00001 -0.00001 -0.00001 2.67026 R24 2.67024 0.00001 0.00001 0.00001 0.00001 2.67025 R25 2.07302 -0.00001 0.00001 -0.00003 -0.00002 2.07300 A1 1.99681 0.00000 0.00000 0.00001 0.00000 1.99681 A2 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A3 2.16161 0.00000 0.00000 -0.00001 0.00000 2.16161 A4 1.85660 0.00001 0.00004 0.00001 0.00005 1.85665 A5 1.96736 0.00000 -0.00001 0.00000 -0.00001 1.96735 A6 1.88652 0.00000 -0.00002 0.00002 0.00000 1.88653 A7 1.91859 0.00000 -0.00003 0.00000 -0.00003 1.91856 A8 1.89910 0.00000 -0.00001 -0.00002 -0.00004 1.89906 A9 1.93299 0.00000 0.00003 -0.00001 0.00002 1.93301 A10 1.85652 0.00001 0.00003 0.00003 0.00006 1.85658 A11 1.96740 0.00000 0.00000 -0.00002 -0.00003 1.96737 A12 1.88647 0.00000 0.00001 0.00003 0.00004 1.88651 A13 1.91859 0.00000 -0.00004 0.00001 -0.00003 1.91857 A14 1.89921 0.00000 -0.00005 -0.00002 -0.00007 1.89914 A15 1.93296 0.00000 0.00004 -0.00002 0.00003 1.93299 A16 1.99681 0.00000 -0.00001 0.00000 -0.00001 1.99680 A17 2.16157 0.00000 0.00001 0.00001 0.00003 2.16160 A18 2.12470 0.00000 0.00000 -0.00001 -0.00001 2.12468 A19 1.90964 0.00000 0.00003 0.00000 0.00003 1.90967 A20 1.91135 -0.00001 0.00001 -0.00004 -0.00003 1.91132 A21 1.98755 0.00001 -0.00005 0.00005 0.00000 1.98755 A22 1.95203 0.00000 -0.00007 0.00003 -0.00004 1.95199 A23 1.87167 0.00000 0.00007 -0.00002 0.00005 1.87172 A24 1.83123 0.00000 0.00000 -0.00001 0.00000 1.83123 A25 1.91129 0.00000 0.00000 0.00001 0.00000 1.91129 A26 1.90959 0.00000 -0.00001 -0.00001 -0.00001 1.90957 A27 1.98764 0.00001 -0.00006 0.00006 0.00000 1.98764 A28 1.95199 0.00000 -0.00001 0.00002 0.00001 1.95200 A29 1.83126 -0.00001 0.00001 -0.00004 -0.00003 1.83123 A30 1.87172 0.00000 0.00007 -0.00004 0.00003 1.87174 A31 1.90147 0.00000 -0.00001 -0.00002 -0.00003 1.90144 A32 1.90244 0.00000 0.00004 0.00001 0.00005 1.90250 A33 1.91091 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.86682 0.00000 -0.00003 0.00001 -0.00001 1.86681 A35 1.94444 0.00000 -0.00002 0.00001 -0.00001 1.94443 A36 1.93671 0.00000 0.00001 0.00000 0.00001 1.93672 A37 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A38 1.90138 0.00000 0.00003 0.00000 0.00003 1.90142 A39 1.90255 0.00000 0.00001 -0.00002 -0.00001 1.90254 A40 1.94444 0.00000 -0.00002 0.00000 -0.00003 1.94441 A41 1.93674 0.00000 0.00000 -0.00001 -0.00002 1.93672 A42 1.86680 0.00000 -0.00001 0.00003 0.00002 1.86682 A43 1.92859 0.00000 -0.00006 0.00003 -0.00003 1.92856 A44 1.92858 0.00000 -0.00004 -0.00001 -0.00005 1.92852 A45 1.90827 0.00000 0.00000 -0.00001 0.00000 1.90827 A46 1.88968 -0.00002 -0.00002 -0.00004 -0.00006 1.88961 A47 1.90416 0.00001 0.00006 0.00002 0.00008 1.90424 A48 1.90420 0.00001 0.00006 0.00001 0.00007 1.90427 A49 1.90388 0.00001 0.00007 0.00004 0.00010 1.90398 A50 1.90393 0.00001 0.00006 0.00002 0.00008 1.90401 D1 -1.02912 0.00000 0.00004 0.00000 0.00004 -1.02908 D2 -3.13297 0.00000 0.00005 0.00000 0.00005 -3.13292 D3 1.00792 0.00000 0.00003 -0.00001 0.00003 1.00794 D4 2.12754 0.00000 0.00009 -0.00009 0.00000 2.12755 D5 0.02369 0.00000 0.00011 -0.00010 0.00001 0.02370 D6 -2.11861 0.00000 0.00009 -0.00010 -0.00001 -2.11862 D7 0.00010 0.00000 -0.00002 -0.00004 -0.00006 0.00004 D8 -3.12618 0.00000 0.00003 -0.00009 -0.00006 -3.12624 D9 3.12626 0.00000 -0.00008 0.00006 -0.00002 3.12624 D10 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 D11 -1.17037 0.00000 0.00005 0.00004 0.00009 -1.17028 D12 0.97494 0.00000 -0.00001 0.00004 0.00004 0.97498 D13 3.01882 0.00000 -0.00003 0.00003 0.00001 3.01883 D14 0.96463 0.00000 0.00004 0.00005 0.00009 0.96473 D15 3.10994 0.00000 -0.00002 0.00006 0.00004 3.10998 D16 -1.12936 0.00000 -0.00004 0.00005 0.00001 -1.12935 D17 3.08420 0.00000 0.00006 0.00002 0.00008 3.08428 D18 -1.05367 0.00000 0.00000 0.00002 0.00003 -1.05364 D19 0.99021 0.00000 -0.00002 0.00001 0.00000 0.99020 D20 -0.95610 0.00000 -0.00005 0.00005 0.00000 -0.95610 D21 -3.08641 0.00000 -0.00004 0.00005 0.00001 -3.08640 D22 1.16546 0.00000 -0.00005 0.00003 -0.00002 1.16544 D23 1.05320 0.00001 -0.00002 0.00007 0.00004 1.05325 D24 -1.07711 0.00001 -0.00001 0.00007 0.00005 -1.07705 D25 -3.10842 0.00000 -0.00002 0.00004 0.00002 -3.10840 D26 -3.11923 0.00000 -0.00004 0.00004 0.00000 -3.11923 D27 1.03365 0.00000 -0.00003 0.00004 0.00001 1.03366 D28 -0.99766 0.00000 -0.00004 0.00001 -0.00002 -0.99769 D29 1.02907 0.00000 -0.00001 0.00002 0.00001 1.02908 D30 -2.12748 0.00000 -0.00006 0.00008 0.00001 -2.12746 D31 3.13290 0.00000 -0.00005 0.00004 0.00000 3.13290 D32 -0.02365 0.00000 -0.00009 0.00010 0.00000 -0.02364 D33 -1.00802 0.00000 0.00002 0.00002 0.00004 -1.00798 D34 2.11861 0.00000 -0.00003 0.00008 0.00005 2.11866 D35 -0.97534 0.00000 0.00003 0.00005 0.00008 -0.97527 D36 1.16983 0.00000 0.00001 0.00008 0.00009 1.16992 D37 -3.01928 0.00000 0.00005 0.00006 0.00011 -3.01917 D38 -3.11035 0.00000 0.00003 0.00006 0.00009 -3.11026 D39 -0.96517 0.00000 0.00001 0.00008 0.00010 -0.96507 D40 1.12890 0.00000 0.00006 0.00006 0.00012 1.12902 D41 1.05322 0.00000 0.00003 0.00008 0.00012 1.05334 D42 -3.08479 0.00000 0.00002 0.00011 0.00013 -3.08466 D43 -0.99071 0.00001 0.00006 0.00009 0.00015 -0.99056 D44 3.08648 0.00000 -0.00006 0.00001 -0.00005 3.08643 D45 -1.16539 0.00000 -0.00007 0.00002 -0.00005 -1.16544 D46 0.95610 0.00000 -0.00003 0.00002 -0.00001 0.95608 D47 1.07724 0.00000 -0.00008 -0.00002 -0.00010 1.07714 D48 3.10856 0.00000 -0.00009 -0.00001 -0.00010 3.10846 D49 -1.05314 -0.00001 -0.00005 -0.00002 -0.00006 -1.05321 D50 -1.03358 0.00000 -0.00003 -0.00001 -0.00004 -1.03361 D51 0.99774 0.00000 -0.00004 0.00000 -0.00004 0.99770 D52 3.11923 0.00000 0.00000 0.00000 0.00000 3.11922 D53 0.00028 0.00000 -0.00001 -0.00007 -0.00009 0.00020 D54 -2.11954 0.00000 0.00000 -0.00008 -0.00008 -2.11961 D55 2.14028 0.00000 -0.00008 -0.00002 -0.00010 2.14018 D56 2.12024 0.00000 -0.00002 -0.00009 -0.00010 2.12014 D57 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00033 D58 -2.02295 0.00000 -0.00008 -0.00004 -0.00011 -2.02306 D59 -2.13962 0.00000 0.00004 -0.00010 -0.00006 -2.13968 D60 2.02375 0.00000 0.00005 -0.00011 -0.00005 2.02369 D61 0.00037 0.00000 -0.00003 -0.00005 -0.00007 0.00030 D62 -1.88813 0.00000 -0.00016 0.00012 -0.00003 -1.88817 D63 2.27977 0.00000 -0.00022 0.00011 -0.00010 2.27967 D64 0.20164 0.00000 -0.00017 0.00009 -0.00008 0.20156 D65 1.88752 0.00000 0.00018 0.00000 0.00018 1.88770 D66 -0.20225 0.00000 0.00021 -0.00002 0.00020 -0.20205 D67 -2.28037 0.00000 0.00019 0.00000 0.00018 -2.28018 D68 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00002 D69 2.10432 0.00000 0.00007 -0.00005 0.00002 2.10434 D70 -2.10082 0.00000 0.00004 -0.00002 0.00002 -2.10080 D71 -2.10441 0.00000 0.00007 -0.00003 0.00005 -2.10436 D72 -0.00011 0.00000 0.00010 -0.00002 0.00007 -0.00004 D73 2.07794 0.00000 0.00006 0.00001 0.00007 2.07801 D74 2.10073 0.00000 0.00011 -0.00004 0.00007 2.10079 D75 -2.07816 0.00000 0.00013 -0.00004 0.00009 -2.07807 D76 -0.00011 0.00000 0.00010 -0.00001 0.00008 -0.00002 D77 -1.77704 0.00001 -0.00024 0.00009 -0.00015 -1.77719 D78 0.33728 -0.00001 -0.00034 0.00007 -0.00027 0.33701 D79 2.40764 0.00000 -0.00025 0.00007 -0.00018 2.40746 D80 1.77730 0.00000 0.00021 -0.00010 0.00012 1.77742 D81 -0.33703 0.00001 0.00032 -0.00010 0.00022 -0.33680 D82 -2.40736 0.00000 0.00023 -0.00010 0.00013 -2.40723 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.516200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,6) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,15) 1.554 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5142 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,12) 1.554 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5547 -DE/DX = 0.0 ! ! R14 R(6,21) 1.4282 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,20) 1.4282 -DE/DX = 0.0 ! ! R17 R(12,13) 1.094 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0937 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5541 -DE/DX = 0.0 ! ! R20 R(15,16) 1.094 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0937 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1028 -DE/DX = 0.0 ! ! R23 R(18,20) 1.413 -DE/DX = 0.0 ! ! R24 R(18,21) 1.413 -DE/DX = 0.0 ! ! R25 R(18,22) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4085 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7343 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8511 -DE/DX = 0.0 ! ! A4 A(1,2,6) 106.3755 -DE/DX = 0.0 ! ! A5 A(1,2,11) 112.7212 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.0897 -DE/DX = 0.0 ! ! A7 A(6,2,11) 109.927 -DE/DX = 0.0 ! ! A8 A(6,2,15) 108.8102 -DE/DX = 0.0 ! ! A9 A(11,2,15) 110.7522 -DE/DX = 0.0 ! ! A10 A(4,3,8) 106.3706 -DE/DX = 0.0 ! ! A11 A(4,3,10) 112.7237 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.0869 -DE/DX = 0.0 ! ! A13 A(8,3,10) 109.9273 -DE/DX = 0.0 ! ! A14 A(8,3,12) 108.8165 -DE/DX = 0.0 ! ! A15 A(10,3,12) 110.7507 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4089 -DE/DX = 0.0 ! ! A17 A(1,4,23) 123.849 -DE/DX = 0.0 ! ! A18 A(3,4,23) 121.7361 -DE/DX = 0.0 ! ! A19 A(2,6,7) 109.4145 -DE/DX = 0.0 ! ! A20 A(2,6,8) 109.5121 -DE/DX = 0.0 ! ! A21 A(2,6,21) 113.8785 -DE/DX = 0.0 ! ! A22 A(7,6,8) 111.8433 -DE/DX = 0.0 ! ! A23 A(7,6,21) 107.2387 -DE/DX = 0.0 ! ! A24 A(8,6,21) 104.9218 -DE/DX = 0.0 ! ! A25 A(3,8,6) 109.509 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.4112 -DE/DX = 0.0 ! ! A27 A(3,8,20) 113.8835 -DE/DX = 0.0 ! ! A28 A(6,8,9) 111.8406 -DE/DX = 0.0 ! ! A29 A(6,8,20) 104.9234 -DE/DX = 0.0 ! ! A30 A(9,8,20) 107.2415 -DE/DX = 0.0 ! ! A31 A(3,12,13) 108.9462 -DE/DX = 0.0 ! ! A32 A(3,12,14) 109.0019 -DE/DX = 0.0 ! ! A33 A(3,12,15) 109.4868 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.9609 -DE/DX = 0.0 ! ! A35 A(13,12,15) 111.4081 -DE/DX = 0.0 ! ! A36 A(14,12,15) 110.9652 -DE/DX = 0.0 ! ! A37 A(2,15,12) 109.4845 -DE/DX = 0.0 ! ! A38 A(2,15,16) 108.9413 -DE/DX = 0.0 ! ! A39 A(2,15,17) 109.0081 -DE/DX = 0.0 ! ! A40 A(12,15,16) 111.4083 -DE/DX = 0.0 ! ! A41 A(12,15,17) 110.967 -DE/DX = 0.0 ! ! A42 A(16,15,17) 106.9599 -DE/DX = 0.0 ! ! A43 A(19,18,20) 110.5 -DE/DX = 0.0 ! ! A44 A(19,18,21) 110.4992 -DE/DX = 0.0 ! ! A45 A(19,18,22) 109.3357 -DE/DX = 0.0 ! ! A46 A(20,18,21) 108.2704 -DE/DX = 0.0 ! ! A47 A(20,18,22) 109.1005 -DE/DX = 0.0 ! ! A48 A(21,18,22) 109.1027 -DE/DX = 0.0 ! ! A49 A(8,20,18) 109.0841 -DE/DX = 0.0 ! ! A50 A(6,21,18) 109.0869 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -58.9641 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.506 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 57.7494 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 121.8992 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 1.3574 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -121.3873 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0057 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.1167 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1215 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -67.0573 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) 55.8599 -DE/DX = 0.0 ! ! D13 D(1,2,6,21) 172.9655 -DE/DX = 0.0 ! ! D14 D(11,2,6,7) 55.2693 -DE/DX = 0.0 ! ! D15 D(11,2,6,8) 178.1866 -DE/DX = 0.0 ! ! D16 D(11,2,6,21) -64.7078 -DE/DX = 0.0 ! ! D17 D(15,2,6,7) 176.7119 -DE/DX = 0.0 ! ! D18 D(15,2,6,8) -60.3709 -DE/DX = 0.0 ! ! D19 D(15,2,6,21) 56.7348 -DE/DX = 0.0 ! ! D20 D(1,2,15,12) -54.7807 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -176.8384 -DE/DX = 0.0 ! ! D22 D(1,2,15,17) 66.776 -DE/DX = 0.0 ! ! D23 D(6,2,15,12) 60.3441 -DE/DX = 0.0 ! ! D24 D(6,2,15,16) -61.7136 -DE/DX = 0.0 ! ! D25 D(6,2,15,17) -178.0992 -DE/DX = 0.0 ! ! D26 D(11,2,15,12) -178.7186 -DE/DX = 0.0 ! ! D27 D(11,2,15,16) 59.2237 -DE/DX = 0.0 ! ! D28 D(11,2,15,17) -57.1619 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 58.9616 -DE/DX = 0.0 ! ! D30 D(8,3,4,23) -121.8954 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 179.5022 -DE/DX = 0.0 ! ! D32 D(10,3,4,23) -1.3549 -DE/DX = 0.0 ! ! D33 D(12,3,4,1) -57.7554 -DE/DX = 0.0 ! ! D34 D(12,3,4,23) 121.3876 -DE/DX = 0.0 ! ! D35 D(4,3,8,6) -55.8831 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) 67.0266 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) -172.9918 -DE/DX = 0.0 ! ! D38 D(10,3,8,6) -178.21 -DE/DX = 0.0 ! ! D39 D(10,3,8,9) -55.3004 -DE/DX = 0.0 ! ! D40 D(10,3,8,20) 64.6813 -DE/DX = 0.0 ! ! D41 D(12,3,8,6) 60.3449 -DE/DX = 0.0 ! ! D42 D(12,3,8,9) -176.7454 -DE/DX = 0.0 ! ! D43 D(12,3,8,20) -56.7637 -DE/DX = 0.0 ! ! D44 D(4,3,12,13) 176.8422 -DE/DX = 0.0 ! ! D45 D(4,3,12,14) -66.7718 -DE/DX = 0.0 ! ! D46 D(4,3,12,15) 54.7802 -DE/DX = 0.0 ! ! D47 D(8,3,12,13) 61.7213 -DE/DX = 0.0 ! ! D48 D(8,3,12,14) 178.1074 -DE/DX = 0.0 ! ! D49 D(8,3,12,15) -60.3407 -DE/DX = 0.0 ! ! D50 D(10,3,12,13) -59.2195 -DE/DX = 0.0 ! ! D51 D(10,3,12,14) 57.1665 -DE/DX = 0.0 ! ! D52 D(10,3,12,15) 178.7184 -DE/DX = 0.0 ! ! D53 D(2,6,8,3) 0.0162 -DE/DX = 0.0 ! ! D54 D(2,6,8,9) -121.4404 -DE/DX = 0.0 ! ! D55 D(2,6,8,20) 122.6289 -DE/DX = 0.0 ! ! D56 D(7,6,8,3) 121.4808 -DE/DX = 0.0 ! ! D57 D(7,6,8,9) 0.0242 -DE/DX = 0.0 ! ! D58 D(7,6,8,20) -115.9065 -DE/DX = 0.0 ! ! D59 D(21,6,8,3) -122.5914 -DE/DX = 0.0 ! ! D60 D(21,6,8,9) 115.9521 -DE/DX = 0.0 ! ! D61 D(21,6,8,20) 0.0214 -DE/DX = 0.0 ! ! D62 D(2,6,21,18) -108.182 -DE/DX = 0.0 ! ! D63 D(7,6,21,18) 130.6214 -DE/DX = 0.0 ! ! D64 D(8,6,21,18) 11.553 -DE/DX = 0.0 ! ! D65 D(3,8,20,18) 108.1471 -DE/DX = 0.0 ! ! D66 D(6,8,20,18) -11.588 -DE/DX = 0.0 ! ! D67 D(9,8,20,18) -130.6554 -DE/DX = 0.0 ! ! D68 D(3,12,15,2) 0.0012 -DE/DX = 0.0 ! ! D69 D(3,12,15,16) 120.5687 -DE/DX = 0.0 ! ! D70 D(3,12,15,17) -120.3679 -DE/DX = 0.0 ! ! D71 D(13,12,15,2) -120.5738 -DE/DX = 0.0 ! ! D72 D(13,12,15,16) -0.0063 -DE/DX = 0.0 ! ! D73 D(13,12,15,17) 119.0572 -DE/DX = 0.0 ! ! D74 D(14,12,15,2) 120.3628 -DE/DX = 0.0 ! ! D75 D(14,12,15,16) -119.0697 -DE/DX = 0.0 ! ! D76 D(14,12,15,17) -0.0062 -DE/DX = 0.0 ! ! D77 D(19,18,20,8) -101.8168 -DE/DX = 0.0 ! ! D78 D(21,18,20,8) 19.3248 -DE/DX = 0.0 ! ! D79 D(22,18,20,8) 137.9477 -DE/DX = 0.0 ! ! D80 D(19,18,21,6) 101.8319 -DE/DX = 0.0 ! ! D81 D(20,18,21,6) -19.3102 -DE/DX = 0.0 ! ! D82 D(22,18,21,6) -137.9317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934730 0.476992 -0.807375 2 6 0 0.788945 1.212736 -0.144963 3 6 0 0.586594 -1.369208 -0.074649 4 6 0 1.830150 -0.857744 -0.770958 5 1 0 2.770203 1.006362 -1.256101 6 6 0 -0.500218 0.773706 -0.887529 7 1 0 -0.475725 1.152497 -1.913747 8 6 0 -0.621550 -0.775672 -0.845567 9 1 0 -0.660168 -1.208301 -1.849833 10 1 0 0.524783 -2.460812 -0.068389 11 1 0 0.897870 2.299367 -0.198096 12 6 0 0.580388 -0.809064 1.374878 13 1 0 -0.341131 -1.123960 1.873431 14 1 0 1.411422 -1.251711 1.931252 15 6 0 0.701784 0.739695 1.332700 16 1 0 -0.157402 1.220734 1.809480 17 1 0 1.593888 1.077036 1.867919 18 6 0 -2.375504 0.173414 0.328737 19 1 0 -2.213059 0.190000 1.419416 20 8 0 -1.883456 -1.029150 -0.226634 21 8 0 -1.704532 1.253284 -0.287968 22 1 0 -3.449633 0.251993 0.120257 23 1 0 2.571158 -1.534190 -1.186809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514242 0.000000 3 C 2.400586 2.590815 0.000000 4 C 1.339323 2.400597 1.514223 0.000000 5 H 1.086095 2.280921 3.436177 2.143352 0.000000 6 C 2.454269 1.551158 2.536537 2.847075 3.299338 7 H 2.736907 2.175227 3.296939 3.265593 3.315102 8 C 2.846962 2.536554 1.551197 2.454207 3.853333 9 H 3.265031 3.296654 2.175221 2.736520 4.126099 10 H 3.341368 3.683829 1.093370 2.183440 4.298123 11 H 2.183426 1.093369 3.683826 3.341357 2.509356 12 C 2.872353 2.537930 1.554004 2.483725 3.874676 13 H 3.863847 3.288029 2.171598 3.431928 4.900270 14 H 3.280600 3.282018 2.172046 2.762695 4.135746 15 C 2.483764 1.553980 2.537986 2.872351 3.324358 16 H 3.431923 2.171517 3.288050 3.863819 4.244362 17 H 2.762865 2.172106 3.282122 3.280682 3.338894 18 C 4.467776 3.364271 3.363990 4.467677 5.448285 19 H 4.716473 3.536284 3.535735 4.716254 5.714695 20 O 4.145391 3.489190 2.497977 3.757198 5.182630 21 O 3.757212 2.497903 3.488873 4.145322 4.584921 22 H 5.468317 4.354183 4.354011 5.468262 6.414811 23 H 2.143331 3.436179 2.280923 1.086096 2.549280 6 7 8 9 10 6 C 0.000000 7 H 1.094169 0.000000 8 C 1.554689 2.209098 0.000000 9 H 2.209064 2.368854 1.094171 0.000000 10 H 3.490519 4.178800 2.181234 2.479201 0.000000 11 H 2.181195 2.479018 3.490519 4.178451 4.776538 12 C 2.965022 3.972173 2.525103 3.478093 2.194170 13 H 3.354005 4.420757 2.755520 3.737860 2.511503 14 H 3.962601 4.911777 3.474235 4.311609 2.499323 15 C 2.524952 3.477981 2.965198 3.972168 3.498231 16 H 2.755216 3.737433 3.354153 4.420809 4.188740 17 H 3.474160 4.311612 3.962790 4.911743 4.172367 18 C 2.314379 3.097822 2.314327 3.098012 3.938085 19 H 2.931985 3.880040 2.931821 3.880040 4.090984 20 O 2.366521 3.096392 1.428193 2.040417 2.806120 21 O 1.428229 2.040413 2.366523 3.096695 4.337346 22 H 3.160200 3.713787 3.160216 3.714139 4.815691 23 H 3.853480 4.126769 3.299269 3.314705 2.509411 11 12 13 14 15 11 H 0.000000 12 C 3.498198 0.000000 13 H 4.188737 1.094035 0.000000 14 H 4.172291 1.093666 1.758154 0.000000 15 C 2.194166 1.554082 2.203014 2.197168 0.000000 16 H 2.511456 2.203019 2.352750 2.930703 1.094038 17 H 2.499391 2.197191 2.930651 2.336743 1.093667 18 C 3.938554 3.285874 2.864948 4.351992 3.286079 19 H 4.091901 2.967063 2.331681 3.934129 2.967490 20 O 4.337697 2.946830 2.607303 3.944899 3.499115 21 O 2.806219 3.498456 3.490243 4.572648 2.946302 22 H 4.816002 4.352124 3.824873 5.400989 4.352257 23 H 4.298093 3.324337 4.244383 3.338725 3.874666 16 17 18 19 20 16 H 0.000000 17 H 1.758147 0.000000 18 C 2.865214 4.352205 0.000000 19 H 2.332443 3.934570 1.102834 0.000000 20 O 3.490989 4.573303 1.413049 2.074716 0.000000 21 O 2.606522 3.944425 1.413028 2.074689 2.290258 22 H 3.825012 5.401123 1.096993 1.794651 2.052942 23 H 4.900244 4.135811 5.448142 5.714366 4.584821 21 22 23 21 O 0.000000 22 H 2.052951 0.000000 23 H 5.182611 6.414733 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 2.019192 0.669185 -0.668050 2 6 0 0.797684 1.295365 -0.028716 3 6 0 0.797379 -1.295450 -0.027586 4 6 0 2.019057 -0.670137 -0.667398 5 1 0 2.824687 1.273902 -1.074374 6 6 0 -0.427589 0.777101 -0.826337 7 1 0 -0.399140 1.183913 -1.841670 8 6 0 -0.427669 -0.777587 -0.825888 9 1 0 -0.398833 -1.184941 -1.840994 10 1 0 0.821678 -2.388326 -0.049722 11 1 0 0.822268 2.388212 -0.051878 12 6 0 0.699109 -0.776399 1.433872 13 1 0 -0.210678 -1.175414 1.892115 14 1 0 1.543620 -1.167573 2.008233 15 6 0 0.699310 0.777682 1.433194 16 1 0 -0.210426 1.177336 1.890990 17 1 0 1.543851 1.169170 2.007299 18 6 0 -2.288863 0.000103 0.308689 19 1 0 -2.164371 0.000183 1.404474 20 8 0 -1.685419 -1.145158 -0.257828 21 8 0 -1.685131 1.145100 -0.258002 22 1 0 -3.358364 0.000198 0.064641 23 1 0 2.824444 -1.275377 -1.073155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118338 1.1815478 1.0827344 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15234 -10.27712 -10.23830 -10.23811 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18545 -10.18461 -10.18279 Alpha occ. eigenvalues -- -10.18261 -1.08228 -0.99198 -0.86304 -0.75245 Alpha occ. eigenvalues -- -0.74973 -0.74148 -0.64157 -0.61833 -0.59226 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50928 -0.49720 -0.48503 Alpha occ. eigenvalues -- -0.44768 -0.43755 -0.43317 -0.40490 -0.40468 Alpha occ. eigenvalues -- -0.39469 -0.38551 -0.37623 -0.35213 -0.33603 Alpha occ. eigenvalues -- -0.32343 -0.30678 -0.29975 -0.26228 -0.26150 Alpha occ. eigenvalues -- -0.23803 Alpha virt. eigenvalues -- 0.01109 0.08126 0.10135 0.10915 0.12972 Alpha virt. eigenvalues -- 0.13586 0.13999 0.14502 0.15456 0.17168 Alpha virt. eigenvalues -- 0.17257 0.17583 0.20124 0.20550 0.20993 Alpha virt. eigenvalues -- 0.21939 0.22313 0.22753 0.23925 0.24605 Alpha virt. eigenvalues -- 0.25432 0.27879 0.31564 0.34381 0.39705 Alpha virt. eigenvalues -- 0.41989 0.48321 0.49672 0.51052 0.53441 Alpha virt. eigenvalues -- 0.54949 0.55036 0.56222 0.59401 0.59478 Alpha virt. eigenvalues -- 0.60465 0.61874 0.63372 0.63601 0.65984 Alpha virt. eigenvalues -- 0.66942 0.67604 0.70484 0.70615 0.76049 Alpha virt. eigenvalues -- 0.77801 0.79642 0.79671 0.81044 0.81874 Alpha virt. eigenvalues -- 0.82730 0.83065 0.83545 0.84274 0.84856 Alpha virt. eigenvalues -- 0.86529 0.88159 0.89967 0.90831 0.91643 Alpha virt. eigenvalues -- 0.92270 0.92610 0.94591 1.01311 1.02086 Alpha virt. eigenvalues -- 1.07887 1.08450 1.09639 1.13812 1.14077 Alpha virt. eigenvalues -- 1.17913 1.20656 1.23641 1.28390 1.29158 Alpha virt. eigenvalues -- 1.34676 1.37272 1.42615 1.42931 1.50366 Alpha virt. eigenvalues -- 1.51874 1.55124 1.56680 1.57243 1.62378 Alpha virt. eigenvalues -- 1.64456 1.67311 1.68768 1.70474 1.71751 Alpha virt. eigenvalues -- 1.73090 1.76976 1.78699 1.79610 1.84589 Alpha virt. eigenvalues -- 1.87172 1.88324 1.88690 1.93936 1.94048 Alpha virt. eigenvalues -- 1.95177 1.95928 1.96110 1.97955 1.98125 Alpha virt. eigenvalues -- 2.00576 2.00667 2.02372 2.03711 2.04418 Alpha virt. eigenvalues -- 2.08582 2.11756 2.12031 2.15574 2.15876 Alpha virt. eigenvalues -- 2.20579 2.24603 2.26408 2.27915 2.29871 Alpha virt. eigenvalues -- 2.31481 2.32700 2.35992 2.36064 2.37786 Alpha virt. eigenvalues -- 2.40037 2.40845 2.45019 2.45737 2.47644 Alpha virt. eigenvalues -- 2.49144 2.49750 2.52978 2.55172 2.56428 Alpha virt. eigenvalues -- 2.56579 2.58311 2.60751 2.60895 2.62749 Alpha virt. eigenvalues -- 2.64464 2.68529 2.70251 2.71881 2.76355 Alpha virt. eigenvalues -- 2.76403 2.77051 2.78400 2.82279 2.83778 Alpha virt. eigenvalues -- 2.83815 2.84618 2.86095 2.90893 2.93537 Alpha virt. eigenvalues -- 2.94175 2.97343 3.00012 3.02914 3.14027 Alpha virt. eigenvalues -- 3.18760 3.25640 3.26997 3.27839 3.35152 Alpha virt. eigenvalues -- 3.36483 3.41414 3.41725 3.43827 3.45505 Alpha virt. eigenvalues -- 3.45978 3.56261 3.67886 4.06186 4.30941 Alpha virt. eigenvalues -- 4.31570 4.39726 4.42134 4.58453 4.63802 Alpha virt. eigenvalues -- 4.69968 4.75819 4.85245 5.20885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934102 0.344783 -0.054263 0.646544 0.377220 -0.034645 2 C 0.344783 5.037969 0.008126 -0.054268 -0.040702 0.343419 3 C -0.054263 0.008126 5.038035 0.344729 0.005386 -0.049512 4 C 0.646544 -0.054268 0.344729 4.934158 -0.046137 -0.017451 5 H 0.377220 -0.040702 0.005386 -0.046137 0.626309 0.002044 6 C -0.034645 0.343419 -0.049512 -0.017451 0.002044 4.852297 7 H 0.001910 -0.062422 0.003117 0.001693 0.000388 0.385656 8 C -0.017448 -0.049514 0.343430 -0.034651 0.000041 0.328111 9 H 0.001692 0.003115 -0.062434 0.001916 0.000012 -0.036595 10 H 0.007101 -0.000136 0.380740 -0.034957 -0.000136 0.005670 11 H -0.034961 0.380739 -0.000136 0.007101 -0.006561 -0.036862 12 C -0.032401 -0.041328 0.345233 -0.028475 -0.000112 -0.024447 13 H 0.000978 0.001438 -0.033037 0.004992 0.000020 0.002651 14 H 0.002061 0.001601 -0.030016 -0.005014 -0.000003 0.000251 15 C -0.028482 0.345248 -0.041326 -0.032393 0.003217 -0.026443 16 H 0.004992 -0.033040 0.001437 0.000977 -0.000193 -0.010715 17 H -0.005008 -0.030017 0.001601 0.002061 0.000558 0.004410 18 C -0.000103 0.000857 0.000850 -0.000103 0.000000 -0.055884 19 H -0.000114 0.002632 0.002634 -0.000115 0.000000 0.001886 20 O 0.000864 -0.000942 -0.044865 0.002463 0.000003 -0.030786 21 O 0.002462 -0.044869 -0.000950 0.000864 -0.000053 0.219732 22 H 0.000015 -0.000403 -0.000403 0.000015 0.000000 0.002688 23 H -0.046137 0.005386 -0.040701 0.377218 -0.007133 0.000041 7 8 9 10 11 12 1 C 0.001910 -0.017448 0.001692 0.007101 -0.034961 -0.032401 2 C -0.062422 -0.049514 0.003115 -0.000136 0.380739 -0.041328 3 C 0.003117 0.343430 -0.062434 0.380740 -0.000136 0.345233 4 C 0.001693 -0.034651 0.001916 -0.034957 0.007101 -0.028475 5 H 0.000388 0.000041 0.000012 -0.000136 -0.006561 -0.000112 6 C 0.385656 0.328111 -0.036595 0.005670 -0.036862 -0.024447 7 H 0.646927 -0.036596 -0.007011 -0.000175 -0.005635 0.000158 8 C -0.036596 4.852229 0.385653 -0.036863 0.005670 -0.026432 9 H -0.007011 0.385653 0.646922 -0.005630 -0.000175 0.005974 10 H -0.000175 -0.036863 -0.005630 0.643193 -0.000001 -0.039753 11 H -0.005635 0.005670 -0.000175 -0.000001 0.643205 0.005255 12 C 0.000158 -0.026432 0.005974 -0.039753 0.005255 4.975726 13 H -0.000040 -0.010706 0.000280 -0.001535 -0.000144 0.371769 14 H 0.000010 0.004409 -0.000173 -0.002838 -0.000152 0.377262 15 C 0.005974 -0.024443 0.000158 0.005254 -0.039752 0.359877 16 H 0.000281 0.002652 -0.000040 -0.000144 -0.001535 -0.032788 17 H -0.000173 0.000251 0.000010 -0.000152 -0.002838 -0.030650 18 C 0.005458 -0.055872 0.005461 -0.000339 -0.000339 0.000734 19 H -0.000611 0.001876 -0.000611 0.000082 0.000082 -0.001237 20 O 0.002678 0.219746 -0.041437 0.000746 -0.000078 -0.002360 21 O -0.041442 -0.030779 0.002680 -0.000078 0.000745 0.000929 22 H 0.000229 0.002693 0.000228 -0.000002 -0.000002 0.000132 23 H 0.000012 0.002043 0.000389 -0.006561 -0.000136 0.003218 13 14 15 16 17 18 1 C 0.000978 0.002061 -0.028482 0.004992 -0.005008 -0.000103 2 C 0.001438 0.001601 0.345248 -0.033040 -0.030017 0.000857 3 C -0.033037 -0.030016 -0.041326 0.001437 0.001601 0.000850 4 C 0.004992 -0.005014 -0.032393 0.000977 0.002061 -0.000103 5 H 0.000020 -0.000003 0.003217 -0.000193 0.000558 0.000000 6 C 0.002651 0.000251 -0.026443 -0.010715 0.004410 -0.055884 7 H -0.000040 0.000010 0.005974 0.000281 -0.000173 0.005458 8 C -0.010706 0.004409 -0.024443 0.002652 0.000251 -0.055872 9 H 0.000280 -0.000173 0.000158 -0.000040 0.000010 0.005461 10 H -0.001535 -0.002838 0.005254 -0.000144 -0.000152 -0.000339 11 H -0.000144 -0.000152 -0.039752 -0.001535 -0.002838 -0.000339 12 C 0.371769 0.377262 0.359877 -0.032788 -0.030650 0.000734 13 H 0.623497 -0.036283 -0.032796 -0.011465 0.004406 -0.000850 14 H -0.036283 0.627772 -0.030651 0.004406 -0.012160 0.000002 15 C -0.032796 -0.030651 4.975717 0.371771 0.377262 0.000731 16 H -0.011465 0.004406 0.371771 0.623462 -0.036284 -0.000850 17 H 0.004406 -0.012160 0.377262 -0.036284 0.627776 0.000002 18 C -0.000850 0.000002 0.000731 -0.000850 0.000002 4.518569 19 H -0.000434 0.000023 -0.001234 -0.000435 0.000022 0.362876 20 O 0.009753 0.000155 0.000925 -0.000393 -0.000018 0.263763 21 O -0.000395 -0.000018 -0.002372 0.009771 0.000156 0.263759 22 H 0.000121 -0.000002 0.000131 0.000121 -0.000002 0.382823 23 H -0.000193 0.000558 -0.000112 0.000020 -0.000003 0.000000 19 20 21 22 23 1 C -0.000114 0.000864 0.002462 0.000015 -0.046137 2 C 0.002632 -0.000942 -0.044869 -0.000403 0.005386 3 C 0.002634 -0.044865 -0.000950 -0.000403 -0.040701 4 C -0.000115 0.002463 0.000864 0.000015 0.377218 5 H 0.000000 0.000003 -0.000053 0.000000 -0.007133 6 C 0.001886 -0.030786 0.219732 0.002688 0.000041 7 H -0.000611 0.002678 -0.041442 0.000229 0.000012 8 C 0.001876 0.219746 -0.030779 0.002693 0.002043 9 H -0.000611 -0.041437 0.002680 0.000228 0.000389 10 H 0.000082 0.000746 -0.000078 -0.000002 -0.006561 11 H 0.000082 -0.000078 0.000745 -0.000002 -0.000136 12 C -0.001237 -0.002360 0.000929 0.000132 0.003218 13 H -0.000434 0.009753 -0.000395 0.000121 -0.000193 14 H 0.000023 0.000155 -0.000018 -0.000002 0.000558 15 C -0.001234 0.000925 -0.002372 0.000131 -0.000112 16 H -0.000435 -0.000393 0.009771 0.000121 0.000020 17 H 0.000022 -0.000018 0.000156 -0.000002 -0.000003 18 C 0.362876 0.263763 0.263759 0.382823 0.000000 19 H 0.735464 -0.053289 -0.053298 -0.074921 0.000000 20 O -0.053289 8.277300 -0.048717 -0.033049 -0.000053 21 O -0.053298 -0.048717 8.277339 -0.033049 0.000003 22 H -0.074921 -0.033049 -0.033049 0.651217 0.000000 23 H 0.000000 -0.000053 0.000003 0.000000 0.626311 Mulliken charges: 1 1 C -0.071163 2 C -0.117673 3 C -0.117674 4 C -0.071169 5 H 0.085831 6 C 0.174485 7 H 0.099615 8 C 0.174501 9 H 0.099617 10 H 0.086514 11 H 0.086509 12 C -0.186282 13 H 0.107972 14 H 0.098800 15 C -0.186261 16 H 0.107994 17 H 0.098792 18 C 0.308454 19 H 0.078720 20 O -0.522410 21 O -0.522422 22 H 0.101420 23 H 0.085829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014668 2 C -0.031164 3 C -0.031160 4 C 0.014661 6 C 0.274100 8 C 0.274118 12 C 0.020491 15 C 0.020525 18 C 0.488595 20 O -0.522410 21 O -0.522422 Electronic spatial extent (au): = 1323.2781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3814 Y= 0.0000 Z= 0.1218 Tot= 1.3868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4900 YY= -66.7115 ZZ= -63.4733 XY= -0.0012 XZ= -2.2537 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4016 YY= -1.8199 ZZ= 1.4183 XY= -0.0012 XZ= -2.2537 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2545 YYY= -0.0034 ZZZ= -2.8207 XYY= 8.7313 XXY= 0.0033 XXZ= 1.6969 XZZ= -5.9434 YZZ= 0.0018 YYZ= -2.1587 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5470 YYYY= -446.5430 ZZZZ= -383.2654 XXXY= -0.0130 XXXZ= -18.4130 YYYX= -0.0046 YYYZ= -0.0020 ZZZX= 7.8660 ZZZY= -0.0048 XXYY= -234.4240 XXZZ= -209.8541 YYZZ= -135.9541 XXYZ= -0.0018 YYXZ= -4.0410 ZZXY= 0.0049 N-N= 6.769689379687D+02 E-N=-2.519184061537D+03 KE= 4.960459415468D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\06-No v-2017\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine\\Title Card Required\\0,1\C,1.9347300202,0.476992246,-0.8073 745021\C,0.7889449439,1.21273558,-0.1449634618\C,0.5865943537,-1.36920 827,-0.0746491352\C,1.8301497007,-0.8577442836,-0.7709584816\H,2.77020 29842,1.0063620644,-1.2561010296\C,-0.5002183732,0.7737064416,-0.88752 90172\H,-0.4757247722,1.1524973579,-1.9137473671\C,-0.6215499903,-0.77 56722288,-0.8455667808\H,-0.660168179,-1.2083006249,-1.8498330394\H,0. 5247831275,-2.4608115893,-0.0683886263\H,0.8978701883,2.2993669688,-0. 198096025\C,0.5803877961,-0.8090642112,1.3748780029\H,-0.3411312708,-1 .1239595858,1.8734313023\H,1.4114220633,-1.2517106029,1.9312517256\C,0 .7017844995,0.7396947417,1.3326998319\H,-0.1574019699,1.2207338668,1.8 094799045\H,1.5938880949,1.0770363799,1.8679194405\C,-2.375503614,0.17 3413737,0.3287373914\H,-2.2130593903,0.1900003582,1.4194162486\O,-1.88 3456018,-1.0291502293,-0.22663399\O,-1.7045319699,1.2532842336,-0.2879 680726\H,-3.449633141,0.2519931431,0.1202565843\H,2.5711577162,-1.5341 902433,-1.1868094035\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.60167 91\RMSD=5.518e-09\RMSF=1.737e-05\Dipole=0.5431881,-0.0417302,0.0299081 \Quadrupole=0.1723144,-1.3349526,1.1626383,-0.1640949,-1.6360736,0.195 1051\PG=C01 [X(C9H12O2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 21 minutes 22.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 13:58:47 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9347300202,0.476992246,-0.8073745021 C,0,0.7889449439,1.21273558,-0.1449634618 C,0,0.5865943537,-1.36920827,-0.0746491352 C,0,1.8301497007,-0.8577442836,-0.7709584816 H,0,2.7702029842,1.0063620644,-1.2561010296 C,0,-0.5002183732,0.7737064416,-0.8875290172 H,0,-0.4757247722,1.1524973579,-1.9137473671 C,0,-0.6215499903,-0.7756722288,-0.8455667808 H,0,-0.660168179,-1.2083006249,-1.8498330394 H,0,0.5247831275,-2.4608115893,-0.0683886263 H,0,0.8978701883,2.2993669688,-0.198096025 C,0,0.5803877961,-0.8090642112,1.3748780029 H,0,-0.3411312708,-1.1239595858,1.8734313023 H,0,1.4114220633,-1.2517106029,1.9312517256 C,0,0.7017844995,0.7396947417,1.3326998319 H,0,-0.1574019699,1.2207338668,1.8094799045 H,0,1.5938880949,1.0770363799,1.8679194405 C,0,-2.375503614,0.173413737,0.3287373914 H,0,-2.2130593903,0.1900003582,1.4194162486 O,0,-1.883456018,-1.0291502293,-0.22663399 O,0,-1.7045319699,1.2532842336,-0.2879680726 H,0,-3.449633141,0.2519931431,0.1202565843 H,0,2.5711577162,-1.5341902433,-1.1868094035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.554 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5142 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.554 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.5547 calculate D2E/DX2 analytically ! ! R14 R(6,21) 1.4282 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.4282 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.094 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.5541 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.094 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0937 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1028 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.413 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.413 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4085 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7343 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8511 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 106.3755 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 112.7212 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 108.0897 calculate D2E/DX2 analytically ! ! A7 A(6,2,11) 109.927 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 108.8102 calculate D2E/DX2 analytically ! ! A9 A(11,2,15) 110.7522 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 106.3706 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 112.7237 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.0869 calculate D2E/DX2 analytically ! ! A13 A(8,3,10) 109.9273 calculate D2E/DX2 analytically ! ! A14 A(8,3,12) 108.8165 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 110.7507 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4089 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 123.849 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 121.7361 calculate D2E/DX2 analytically ! ! A19 A(2,6,7) 109.4145 calculate D2E/DX2 analytically ! ! A20 A(2,6,8) 109.5121 calculate D2E/DX2 analytically ! ! A21 A(2,6,21) 113.8785 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 111.8433 calculate D2E/DX2 analytically ! ! A23 A(7,6,21) 107.2387 calculate D2E/DX2 analytically ! ! A24 A(8,6,21) 104.9218 calculate D2E/DX2 analytically ! ! A25 A(3,8,6) 109.509 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 109.4112 calculate D2E/DX2 analytically ! ! A27 A(3,8,20) 113.8835 calculate D2E/DX2 analytically ! ! A28 A(6,8,9) 111.8406 calculate D2E/DX2 analytically ! ! A29 A(6,8,20) 104.9234 calculate D2E/DX2 analytically ! ! A30 A(9,8,20) 107.2415 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 108.9462 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 109.0019 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 109.4868 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 106.9609 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 111.4081 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 110.9652 calculate D2E/DX2 analytically ! ! A37 A(2,15,12) 109.4845 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 108.9413 calculate D2E/DX2 analytically ! ! A39 A(2,15,17) 109.0081 calculate D2E/DX2 analytically ! ! A40 A(12,15,16) 111.4083 calculate D2E/DX2 analytically ! ! A41 A(12,15,17) 110.967 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 106.9599 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 110.5 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 110.4992 calculate D2E/DX2 analytically ! ! A45 A(19,18,22) 109.3357 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 108.2704 calculate D2E/DX2 analytically ! ! A47 A(20,18,22) 109.1005 calculate D2E/DX2 analytically ! ! A48 A(21,18,22) 109.1027 calculate D2E/DX2 analytically ! ! A49 A(8,20,18) 109.0841 calculate D2E/DX2 analytically ! ! A50 A(6,21,18) 109.0869 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -58.9641 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -179.506 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 57.7494 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 121.8992 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 1.3574 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -121.3873 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0057 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -179.1167 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1215 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,23) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) -67.0573 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) 55.8599 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,21) 172.9655 calculate D2E/DX2 analytically ! ! D14 D(11,2,6,7) 55.2693 calculate D2E/DX2 analytically ! ! D15 D(11,2,6,8) 178.1866 calculate D2E/DX2 analytically ! ! D16 D(11,2,6,21) -64.7078 calculate D2E/DX2 analytically ! ! D17 D(15,2,6,7) 176.7119 calculate D2E/DX2 analytically ! ! D18 D(15,2,6,8) -60.3709 calculate D2E/DX2 analytically ! ! D19 D(15,2,6,21) 56.7348 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,12) -54.7807 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -176.8384 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,17) 66.776 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,12) 60.3441 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,16) -61.7136 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,17) -178.0992 calculate D2E/DX2 analytically ! ! D26 D(11,2,15,12) -178.7186 calculate D2E/DX2 analytically ! ! D27 D(11,2,15,16) 59.2237 calculate D2E/DX2 analytically ! ! D28 D(11,2,15,17) -57.1619 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 58.9616 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,23) -121.8954 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 179.5022 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,23) -1.3549 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,1) -57.7554 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,23) 121.3876 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,6) -55.8831 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) 67.0266 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,20) -172.9918 calculate D2E/DX2 analytically ! ! D38 D(10,3,8,6) -178.21 calculate D2E/DX2 analytically ! ! D39 D(10,3,8,9) -55.3004 calculate D2E/DX2 analytically ! ! D40 D(10,3,8,20) 64.6813 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,6) 60.3449 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,9) -176.7454 calculate D2E/DX2 analytically ! ! D43 D(12,3,8,20) -56.7637 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,13) 176.8422 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,14) -66.7718 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,15) 54.7802 calculate D2E/DX2 analytically ! ! D47 D(8,3,12,13) 61.7213 calculate D2E/DX2 analytically ! ! D48 D(8,3,12,14) 178.1074 calculate D2E/DX2 analytically ! ! D49 D(8,3,12,15) -60.3407 calculate D2E/DX2 analytically ! ! D50 D(10,3,12,13) -59.2195 calculate D2E/DX2 analytically ! ! D51 D(10,3,12,14) 57.1665 calculate D2E/DX2 analytically ! ! D52 D(10,3,12,15) 178.7184 calculate D2E/DX2 analytically ! ! D53 D(2,6,8,3) 0.0162 calculate D2E/DX2 analytically ! ! D54 D(2,6,8,9) -121.4404 calculate D2E/DX2 analytically ! ! D55 D(2,6,8,20) 122.6289 calculate D2E/DX2 analytically ! ! D56 D(7,6,8,3) 121.4808 calculate D2E/DX2 analytically ! ! D57 D(7,6,8,9) 0.0242 calculate D2E/DX2 analytically ! ! D58 D(7,6,8,20) -115.9065 calculate D2E/DX2 analytically ! ! D59 D(21,6,8,3) -122.5914 calculate D2E/DX2 analytically ! ! D60 D(21,6,8,9) 115.9521 calculate D2E/DX2 analytically ! ! D61 D(21,6,8,20) 0.0214 calculate D2E/DX2 analytically ! ! D62 D(2,6,21,18) -108.182 calculate D2E/DX2 analytically ! ! D63 D(7,6,21,18) 130.6214 calculate D2E/DX2 analytically ! ! D64 D(8,6,21,18) 11.553 calculate D2E/DX2 analytically ! ! D65 D(3,8,20,18) 108.1471 calculate D2E/DX2 analytically ! ! D66 D(6,8,20,18) -11.588 calculate D2E/DX2 analytically ! ! D67 D(9,8,20,18) -130.6554 calculate D2E/DX2 analytically ! ! D68 D(3,12,15,2) 0.0012 calculate D2E/DX2 analytically ! ! D69 D(3,12,15,16) 120.5687 calculate D2E/DX2 analytically ! ! D70 D(3,12,15,17) -120.3679 calculate D2E/DX2 analytically ! ! D71 D(13,12,15,2) -120.5738 calculate D2E/DX2 analytically ! ! D72 D(13,12,15,16) -0.0063 calculate D2E/DX2 analytically ! ! D73 D(13,12,15,17) 119.0572 calculate D2E/DX2 analytically ! ! D74 D(14,12,15,2) 120.3628 calculate D2E/DX2 analytically ! ! D75 D(14,12,15,16) -119.0697 calculate D2E/DX2 analytically ! ! D76 D(14,12,15,17) -0.0062 calculate D2E/DX2 analytically ! ! D77 D(19,18,20,8) -101.8168 calculate D2E/DX2 analytically ! ! D78 D(21,18,20,8) 19.3248 calculate D2E/DX2 analytically ! ! D79 D(22,18,20,8) 137.9477 calculate D2E/DX2 analytically ! ! D80 D(19,18,21,6) 101.8319 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,6) -19.3102 calculate D2E/DX2 analytically ! ! D82 D(22,18,21,6) -137.9317 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 1.934730 0.476992 -0.807375 2 6 0 0.788945 1.212736 -0.144963 3 6 0 0.586594 -1.369208 -0.074649 4 6 0 1.830150 -0.857744 -0.770958 5 1 0 2.770203 1.006362 -1.256101 6 6 0 -0.500218 0.773706 -0.887529 7 1 0 -0.475725 1.152497 -1.913747 8 6 0 -0.621550 -0.775672 -0.845567 9 1 0 -0.660168 -1.208301 -1.849833 10 1 0 0.524783 -2.460812 -0.068389 11 1 0 0.897870 2.299367 -0.198096 12 6 0 0.580388 -0.809064 1.374878 13 1 0 -0.341131 -1.123960 1.873431 14 1 0 1.411422 -1.251711 1.931252 15 6 0 0.701784 0.739695 1.332700 16 1 0 -0.157402 1.220734 1.809480 17 1 0 1.593888 1.077036 1.867919 18 6 0 -2.375504 0.173414 0.328737 19 1 0 -2.213059 0.190000 1.419416 20 8 0 -1.883456 -1.029150 -0.226634 21 8 0 -1.704532 1.253284 -0.287968 22 1 0 -3.449633 0.251993 0.120257 23 1 0 2.571158 -1.534190 -1.186809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514242 0.000000 3 C 2.400586 2.590815 0.000000 4 C 1.339323 2.400597 1.514223 0.000000 5 H 1.086095 2.280921 3.436177 2.143352 0.000000 6 C 2.454269 1.551158 2.536537 2.847075 3.299338 7 H 2.736907 2.175227 3.296939 3.265593 3.315102 8 C 2.846962 2.536554 1.551197 2.454207 3.853333 9 H 3.265031 3.296654 2.175221 2.736520 4.126099 10 H 3.341368 3.683829 1.093370 2.183440 4.298123 11 H 2.183426 1.093369 3.683826 3.341357 2.509356 12 C 2.872353 2.537930 1.554004 2.483725 3.874676 13 H 3.863847 3.288029 2.171598 3.431928 4.900270 14 H 3.280600 3.282018 2.172046 2.762695 4.135746 15 C 2.483764 1.553980 2.537986 2.872351 3.324358 16 H 3.431923 2.171517 3.288050 3.863819 4.244362 17 H 2.762865 2.172106 3.282122 3.280682 3.338894 18 C 4.467776 3.364271 3.363990 4.467677 5.448285 19 H 4.716473 3.536284 3.535735 4.716254 5.714695 20 O 4.145391 3.489190 2.497977 3.757198 5.182630 21 O 3.757212 2.497903 3.488873 4.145322 4.584921 22 H 5.468317 4.354183 4.354011 5.468262 6.414811 23 H 2.143331 3.436179 2.280923 1.086096 2.549280 6 7 8 9 10 6 C 0.000000 7 H 1.094169 0.000000 8 C 1.554689 2.209098 0.000000 9 H 2.209064 2.368854 1.094171 0.000000 10 H 3.490519 4.178800 2.181234 2.479201 0.000000 11 H 2.181195 2.479018 3.490519 4.178451 4.776538 12 C 2.965022 3.972173 2.525103 3.478093 2.194170 13 H 3.354005 4.420757 2.755520 3.737860 2.511503 14 H 3.962601 4.911777 3.474235 4.311609 2.499323 15 C 2.524952 3.477981 2.965198 3.972168 3.498231 16 H 2.755216 3.737433 3.354153 4.420809 4.188740 17 H 3.474160 4.311612 3.962790 4.911743 4.172367 18 C 2.314379 3.097822 2.314327 3.098012 3.938085 19 H 2.931985 3.880040 2.931821 3.880040 4.090984 20 O 2.366521 3.096392 1.428193 2.040417 2.806120 21 O 1.428229 2.040413 2.366523 3.096695 4.337346 22 H 3.160200 3.713787 3.160216 3.714139 4.815691 23 H 3.853480 4.126769 3.299269 3.314705 2.509411 11 12 13 14 15 11 H 0.000000 12 C 3.498198 0.000000 13 H 4.188737 1.094035 0.000000 14 H 4.172291 1.093666 1.758154 0.000000 15 C 2.194166 1.554082 2.203014 2.197168 0.000000 16 H 2.511456 2.203019 2.352750 2.930703 1.094038 17 H 2.499391 2.197191 2.930651 2.336743 1.093667 18 C 3.938554 3.285874 2.864948 4.351992 3.286079 19 H 4.091901 2.967063 2.331681 3.934129 2.967490 20 O 4.337697 2.946830 2.607303 3.944899 3.499115 21 O 2.806219 3.498456 3.490243 4.572648 2.946302 22 H 4.816002 4.352124 3.824873 5.400989 4.352257 23 H 4.298093 3.324337 4.244383 3.338725 3.874666 16 17 18 19 20 16 H 0.000000 17 H 1.758147 0.000000 18 C 2.865214 4.352205 0.000000 19 H 2.332443 3.934570 1.102834 0.000000 20 O 3.490989 4.573303 1.413049 2.074716 0.000000 21 O 2.606522 3.944425 1.413028 2.074689 2.290258 22 H 3.825012 5.401123 1.096993 1.794651 2.052942 23 H 4.900244 4.135811 5.448142 5.714366 4.584821 21 22 23 21 O 0.000000 22 H 2.052951 0.000000 23 H 5.182611 6.414733 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 2.019192 0.669185 -0.668050 2 6 0 0.797684 1.295365 -0.028716 3 6 0 0.797379 -1.295450 -0.027586 4 6 0 2.019057 -0.670137 -0.667398 5 1 0 2.824687 1.273902 -1.074374 6 6 0 -0.427589 0.777101 -0.826337 7 1 0 -0.399140 1.183913 -1.841670 8 6 0 -0.427669 -0.777587 -0.825888 9 1 0 -0.398833 -1.184941 -1.840994 10 1 0 0.821678 -2.388326 -0.049722 11 1 0 0.822268 2.388212 -0.051878 12 6 0 0.699109 -0.776399 1.433872 13 1 0 -0.210678 -1.175414 1.892115 14 1 0 1.543620 -1.167573 2.008233 15 6 0 0.699310 0.777682 1.433194 16 1 0 -0.210426 1.177336 1.890990 17 1 0 1.543851 1.169170 2.007299 18 6 0 -2.288863 0.000103 0.308689 19 1 0 -2.164371 0.000183 1.404474 20 8 0 -1.685419 -1.145158 -0.257828 21 8 0 -1.685131 1.145100 -0.258002 22 1 0 -3.358364 0.000198 0.064641 23 1 0 2.824444 -1.275377 -1.073155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118338 1.1815478 1.0827344 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9689379687 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.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=329173426. 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) = -500.601679125 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.05D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.23D-05. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-13 7.21D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15234 -10.27712 -10.23830 -10.23811 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18545 -10.18461 -10.18279 Alpha occ. eigenvalues -- -10.18261 -1.08228 -0.99198 -0.86304 -0.75245 Alpha occ. eigenvalues -- -0.74973 -0.74148 -0.64157 -0.61833 -0.59226 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50928 -0.49720 -0.48503 Alpha occ. eigenvalues -- -0.44768 -0.43755 -0.43317 -0.40490 -0.40468 Alpha occ. eigenvalues -- -0.39469 -0.38551 -0.37623 -0.35213 -0.33603 Alpha occ. eigenvalues -- -0.32343 -0.30678 -0.29975 -0.26228 -0.26150 Alpha occ. eigenvalues -- -0.23803 Alpha virt. eigenvalues -- 0.01109 0.08126 0.10135 0.10915 0.12972 Alpha virt. eigenvalues -- 0.13586 0.13999 0.14502 0.15456 0.17168 Alpha virt. eigenvalues -- 0.17257 0.17583 0.20124 0.20550 0.20993 Alpha virt. eigenvalues -- 0.21939 0.22313 0.22753 0.23925 0.24605 Alpha virt. eigenvalues -- 0.25432 0.27879 0.31564 0.34381 0.39705 Alpha virt. eigenvalues -- 0.41989 0.48321 0.49672 0.51052 0.53441 Alpha virt. eigenvalues -- 0.54949 0.55036 0.56222 0.59401 0.59478 Alpha virt. eigenvalues -- 0.60465 0.61874 0.63372 0.63601 0.65984 Alpha virt. eigenvalues -- 0.66942 0.67604 0.70484 0.70615 0.76049 Alpha virt. eigenvalues -- 0.77801 0.79642 0.79671 0.81044 0.81874 Alpha virt. eigenvalues -- 0.82730 0.83065 0.83545 0.84274 0.84856 Alpha virt. eigenvalues -- 0.86529 0.88159 0.89967 0.90831 0.91643 Alpha virt. eigenvalues -- 0.92270 0.92610 0.94591 1.01311 1.02086 Alpha virt. eigenvalues -- 1.07887 1.08450 1.09639 1.13812 1.14077 Alpha virt. eigenvalues -- 1.17913 1.20656 1.23641 1.28390 1.29158 Alpha virt. eigenvalues -- 1.34676 1.37272 1.42615 1.42931 1.50366 Alpha virt. eigenvalues -- 1.51874 1.55124 1.56680 1.57243 1.62378 Alpha virt. eigenvalues -- 1.64456 1.67311 1.68768 1.70474 1.71751 Alpha virt. eigenvalues -- 1.73090 1.76976 1.78699 1.79610 1.84589 Alpha virt. eigenvalues -- 1.87172 1.88324 1.88690 1.93936 1.94048 Alpha virt. eigenvalues -- 1.95177 1.95928 1.96110 1.97955 1.98125 Alpha virt. eigenvalues -- 2.00576 2.00667 2.02372 2.03711 2.04418 Alpha virt. eigenvalues -- 2.08582 2.11756 2.12031 2.15574 2.15876 Alpha virt. eigenvalues -- 2.20579 2.24603 2.26408 2.27915 2.29871 Alpha virt. eigenvalues -- 2.31481 2.32700 2.35992 2.36064 2.37786 Alpha virt. eigenvalues -- 2.40037 2.40845 2.45019 2.45737 2.47644 Alpha virt. eigenvalues -- 2.49144 2.49750 2.52978 2.55172 2.56428 Alpha virt. eigenvalues -- 2.56579 2.58311 2.60751 2.60895 2.62749 Alpha virt. eigenvalues -- 2.64464 2.68529 2.70251 2.71881 2.76355 Alpha virt. eigenvalues -- 2.76403 2.77051 2.78400 2.82279 2.83778 Alpha virt. eigenvalues -- 2.83815 2.84618 2.86095 2.90893 2.93537 Alpha virt. eigenvalues -- 2.94175 2.97343 3.00012 3.02914 3.14027 Alpha virt. eigenvalues -- 3.18760 3.25640 3.26997 3.27839 3.35152 Alpha virt. eigenvalues -- 3.36483 3.41414 3.41725 3.43827 3.45505 Alpha virt. eigenvalues -- 3.45978 3.56261 3.67886 4.06186 4.30941 Alpha virt. eigenvalues -- 4.31570 4.39726 4.42134 4.58453 4.63802 Alpha virt. eigenvalues -- 4.69968 4.75819 4.85245 5.20885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934102 0.344783 -0.054263 0.646544 0.377220 -0.034645 2 C 0.344783 5.037968 0.008126 -0.054268 -0.040702 0.343419 3 C -0.054263 0.008126 5.038035 0.344729 0.005386 -0.049512 4 C 0.646544 -0.054268 0.344729 4.934158 -0.046137 -0.017451 5 H 0.377220 -0.040702 0.005386 -0.046137 0.626309 0.002044 6 C -0.034645 0.343419 -0.049512 -0.017451 0.002044 4.852297 7 H 0.001910 -0.062422 0.003117 0.001693 0.000388 0.385656 8 C -0.017448 -0.049514 0.343430 -0.034651 0.000041 0.328111 9 H 0.001692 0.003115 -0.062434 0.001916 0.000012 -0.036595 10 H 0.007101 -0.000136 0.380740 -0.034957 -0.000136 0.005670 11 H -0.034961 0.380739 -0.000136 0.007101 -0.006561 -0.036862 12 C -0.032401 -0.041328 0.345233 -0.028475 -0.000112 -0.024447 13 H 0.000978 0.001438 -0.033037 0.004992 0.000020 0.002651 14 H 0.002061 0.001601 -0.030016 -0.005014 -0.000003 0.000251 15 C -0.028482 0.345248 -0.041326 -0.032393 0.003217 -0.026443 16 H 0.004992 -0.033040 0.001437 0.000977 -0.000193 -0.010715 17 H -0.005008 -0.030017 0.001601 0.002061 0.000558 0.004410 18 C -0.000103 0.000857 0.000850 -0.000103 0.000000 -0.055884 19 H -0.000114 0.002632 0.002634 -0.000115 0.000000 0.001886 20 O 0.000864 -0.000942 -0.044865 0.002463 0.000003 -0.030786 21 O 0.002462 -0.044869 -0.000950 0.000864 -0.000053 0.219732 22 H 0.000015 -0.000403 -0.000403 0.000015 0.000000 0.002688 23 H -0.046137 0.005386 -0.040701 0.377218 -0.007133 0.000041 7 8 9 10 11 12 1 C 0.001910 -0.017448 0.001692 0.007101 -0.034961 -0.032401 2 C -0.062422 -0.049514 0.003115 -0.000136 0.380739 -0.041328 3 C 0.003117 0.343430 -0.062434 0.380740 -0.000136 0.345233 4 C 0.001693 -0.034651 0.001916 -0.034957 0.007101 -0.028475 5 H 0.000388 0.000041 0.000012 -0.000136 -0.006561 -0.000112 6 C 0.385656 0.328111 -0.036595 0.005670 -0.036862 -0.024447 7 H 0.646927 -0.036596 -0.007011 -0.000175 -0.005635 0.000158 8 C -0.036596 4.852229 0.385653 -0.036863 0.005670 -0.026432 9 H -0.007011 0.385653 0.646922 -0.005630 -0.000175 0.005974 10 H -0.000175 -0.036863 -0.005630 0.643193 -0.000001 -0.039753 11 H -0.005635 0.005670 -0.000175 -0.000001 0.643205 0.005255 12 C 0.000158 -0.026432 0.005974 -0.039753 0.005255 4.975726 13 H -0.000040 -0.010706 0.000280 -0.001535 -0.000144 0.371769 14 H 0.000010 0.004409 -0.000173 -0.002838 -0.000152 0.377262 15 C 0.005974 -0.024443 0.000158 0.005254 -0.039752 0.359877 16 H 0.000281 0.002652 -0.000040 -0.000144 -0.001535 -0.032788 17 H -0.000173 0.000251 0.000010 -0.000152 -0.002838 -0.030650 18 C 0.005458 -0.055872 0.005461 -0.000339 -0.000339 0.000734 19 H -0.000611 0.001876 -0.000611 0.000082 0.000082 -0.001237 20 O 0.002678 0.219746 -0.041437 0.000746 -0.000078 -0.002360 21 O -0.041442 -0.030779 0.002680 -0.000078 0.000745 0.000929 22 H 0.000229 0.002693 0.000228 -0.000002 -0.000002 0.000132 23 H 0.000012 0.002043 0.000389 -0.006561 -0.000136 0.003218 13 14 15 16 17 18 1 C 0.000978 0.002061 -0.028482 0.004992 -0.005008 -0.000103 2 C 0.001438 0.001601 0.345248 -0.033040 -0.030017 0.000857 3 C -0.033037 -0.030016 -0.041326 0.001437 0.001601 0.000850 4 C 0.004992 -0.005014 -0.032393 0.000977 0.002061 -0.000103 5 H 0.000020 -0.000003 0.003217 -0.000193 0.000558 0.000000 6 C 0.002651 0.000251 -0.026443 -0.010715 0.004410 -0.055884 7 H -0.000040 0.000010 0.005974 0.000281 -0.000173 0.005458 8 C -0.010706 0.004409 -0.024443 0.002652 0.000251 -0.055872 9 H 0.000280 -0.000173 0.000158 -0.000040 0.000010 0.005461 10 H -0.001535 -0.002838 0.005254 -0.000144 -0.000152 -0.000339 11 H -0.000144 -0.000152 -0.039752 -0.001535 -0.002838 -0.000339 12 C 0.371769 0.377262 0.359877 -0.032788 -0.030650 0.000734 13 H 0.623497 -0.036283 -0.032796 -0.011465 0.004406 -0.000850 14 H -0.036283 0.627772 -0.030651 0.004406 -0.012160 0.000002 15 C -0.032796 -0.030651 4.975717 0.371771 0.377262 0.000731 16 H -0.011465 0.004406 0.371771 0.623462 -0.036284 -0.000850 17 H 0.004406 -0.012160 0.377262 -0.036284 0.627776 0.000002 18 C -0.000850 0.000002 0.000731 -0.000850 0.000002 4.518569 19 H -0.000434 0.000023 -0.001234 -0.000435 0.000022 0.362876 20 O 0.009753 0.000155 0.000925 -0.000393 -0.000018 0.263763 21 O -0.000395 -0.000018 -0.002372 0.009771 0.000156 0.263759 22 H 0.000121 -0.000002 0.000131 0.000121 -0.000002 0.382823 23 H -0.000193 0.000558 -0.000112 0.000020 -0.000003 0.000000 19 20 21 22 23 1 C -0.000114 0.000864 0.002462 0.000015 -0.046137 2 C 0.002632 -0.000942 -0.044869 -0.000403 0.005386 3 C 0.002634 -0.044865 -0.000950 -0.000403 -0.040701 4 C -0.000115 0.002463 0.000864 0.000015 0.377218 5 H 0.000000 0.000003 -0.000053 0.000000 -0.007133 6 C 0.001886 -0.030786 0.219732 0.002688 0.000041 7 H -0.000611 0.002678 -0.041442 0.000229 0.000012 8 C 0.001876 0.219746 -0.030779 0.002693 0.002043 9 H -0.000611 -0.041437 0.002680 0.000228 0.000389 10 H 0.000082 0.000746 -0.000078 -0.000002 -0.006561 11 H 0.000082 -0.000078 0.000745 -0.000002 -0.000136 12 C -0.001237 -0.002360 0.000929 0.000132 0.003218 13 H -0.000434 0.009753 -0.000395 0.000121 -0.000193 14 H 0.000023 0.000155 -0.000018 -0.000002 0.000558 15 C -0.001234 0.000925 -0.002372 0.000131 -0.000112 16 H -0.000435 -0.000393 0.009771 0.000121 0.000020 17 H 0.000022 -0.000018 0.000156 -0.000002 -0.000003 18 C 0.362876 0.263763 0.263759 0.382823 0.000000 19 H 0.735464 -0.053289 -0.053298 -0.074921 0.000000 20 O -0.053289 8.277300 -0.048717 -0.033049 -0.000053 21 O -0.053298 -0.048717 8.277339 -0.033049 0.000003 22 H -0.074921 -0.033049 -0.033049 0.651217 0.000000 23 H 0.000000 -0.000053 0.000003 0.000000 0.626311 Mulliken charges: 1 1 C -0.071163 2 C -0.117673 3 C -0.117674 4 C -0.071169 5 H 0.085831 6 C 0.174485 7 H 0.099615 8 C 0.174501 9 H 0.099617 10 H 0.086514 11 H 0.086509 12 C -0.186282 13 H 0.107972 14 H 0.098800 15 C -0.186261 16 H 0.107994 17 H 0.098792 18 C 0.308454 19 H 0.078720 20 O -0.522410 21 O -0.522423 22 H 0.101420 23 H 0.085829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014668 2 C -0.031164 3 C -0.031160 4 C 0.014660 6 C 0.274100 8 C 0.274118 12 C 0.020491 15 C 0.020525 18 C 0.488594 20 O -0.522410 21 O -0.522423 APT charges: 1 1 C -0.030733 2 C 0.043310 3 C 0.043279 4 C -0.030729 5 H 0.008616 6 C 0.436466 7 H -0.063866 8 C 0.436511 9 H -0.063836 10 H -0.043815 11 H -0.043823 12 C 0.069587 13 H -0.021556 14 H -0.038013 15 C 0.069583 16 H -0.021524 17 H -0.038013 18 C 0.832582 19 H -0.102531 20 O -0.688486 21 O -0.688497 22 H -0.073127 23 H 0.008614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022117 2 C -0.000513 3 C -0.000536 4 C -0.022115 6 C 0.372601 8 C 0.372675 12 C 0.010018 15 C 0.010046 18 C 0.656925 20 O -0.688486 21 O -0.688497 Electronic spatial extent (au): = 1323.2781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3814 Y= 0.0000 Z= 0.1218 Tot= 1.3868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4900 YY= -66.7115 ZZ= -63.4733 XY= -0.0012 XZ= -2.2537 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4016 YY= -1.8199 ZZ= 1.4183 XY= -0.0012 XZ= -2.2537 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2545 YYY= -0.0034 ZZZ= -2.8207 XYY= 8.7313 XXY= 0.0033 XXZ= 1.6969 XZZ= -5.9434 YZZ= 0.0018 YYZ= -2.1587 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5470 YYYY= -446.5431 ZZZZ= -383.2654 XXXY= -0.0130 XXXZ= -18.4130 YYYX= -0.0046 YYYZ= -0.0020 ZZZX= 7.8660 ZZZY= -0.0048 XXYY= -234.4240 XXZZ= -209.8541 YYZZ= -135.9541 XXYZ= -0.0018 YYXZ= -4.0410 ZZXY= 0.0049 N-N= 6.769689379687D+02 E-N=-2.519184054540D+03 KE= 4.960459401747D+02 Exact polarizability: 97.035 -0.002 88.187 -6.495 -0.004 79.780 Approx polarizability: 133.152 -0.003 144.627 -10.754 -0.013 115.941 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 --- -9.4525 -1.6249 -0.0006 0.0007 0.0009 5.0485 Low frequencies --- 109.6032 160.5872 236.0406 Diagonal vibrational polarizability: 12.0985565 3.4573278 9.7727828 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 -- 109.6009 160.5846 236.0400 Red. masses -- 5.2870 2.3056 4.1807 Frc consts -- 0.0374 0.0350 0.1372 IR Inten -- 0.0533 7.9373 4.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 6 6 -0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.07 7 1 -0.20 0.09 0.06 -0.02 -0.02 0.03 0.14 -0.01 0.07 8 6 0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 9 1 0.20 0.09 -0.06 -0.02 0.02 0.03 0.14 0.01 0.07 10 1 -0.12 0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 11 1 0.12 0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 12 6 -0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 13 1 -0.12 0.25 0.04 0.03 0.01 -0.01 0.28 0.01 0.28 14 1 -0.14 0.10 0.11 0.03 -0.01 0.00 0.30 0.00 -0.02 15 6 0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 16 1 0.12 0.25 -0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 17 1 0.14 0.10 -0.11 0.03 0.00 0.00 0.30 0.01 -0.02 18 6 0.00 -0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 19 1 0.00 -0.43 0.00 -0.66 0.00 -0.13 0.03 0.00 -0.11 20 8 -0.06 -0.04 -0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 21 8 0.06 -0.04 0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 22 1 0.00 -0.06 0.00 -0.10 0.00 -0.64 -0.07 0.00 -0.02 23 1 -0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 4 5 6 A A A Frequencies -- 248.9005 349.7104 366.9276 Red. masses -- 1.8069 2.4564 4.4993 Frc consts -- 0.0660 0.1770 0.3569 IR Inten -- 0.0809 1.2689 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.02 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.23 -0.02 6 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 7 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 8 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 9 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 10 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 11 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 12 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 13 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 15 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 16 1 -0.36 -0.17 -0.26 0.18 -0.01 0.08 0.10 -0.02 0.09 17 1 -0.40 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 18 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 19 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.03 0.00 20 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.23 0.02 7 8 9 A A A Frequencies -- 396.9862 488.9129 583.6527 Red. masses -- 4.5368 4.1436 4.1056 Frc consts -- 0.4213 0.5836 0.8240 IR Inten -- 0.4183 1.9330 0.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.01 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.01 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 7 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.01 8 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 -0.01 9 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 -0.01 10 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 11 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 12 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 13 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 14 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 15 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 16 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 17 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 18 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 19 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 10 11 12 A A A Frequencies -- 620.4935 638.2298 717.2883 Red. masses -- 3.7072 5.9089 1.5309 Frc consts -- 0.8410 1.4181 0.4641 IR Inten -- 0.3775 3.9903 35.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.29 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.29 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 6 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 7 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 8 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 9 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 10 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 11 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 12 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.00 -0.01 -0.05 13 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.06 -0.01 0.05 14 1 -0.07 -0.09 0.24 -0.07 0.07 -0.03 0.06 0.06 -0.09 15 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.00 0.01 -0.05 16 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.06 0.01 0.05 17 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.03 0.06 -0.06 -0.09 18 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 19 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 20 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 13 14 15 A A A Frequencies -- 742.8658 792.4067 795.5706 Red. masses -- 9.8301 5.0936 3.8405 Frc consts -- 3.1962 1.8844 1.4322 IR Inten -- 0.2124 5.0531 0.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.07 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.05 -0.16 0.15 -0.11 6 6 0.12 -0.17 0.00 0.02 0.20 -0.15 0.03 -0.10 0.18 7 1 0.03 -0.05 0.05 -0.01 0.16 -0.18 0.17 -0.25 0.13 8 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 9 1 0.03 0.05 0.05 0.00 0.15 0.18 0.17 0.25 0.13 10 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 11 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.19 -0.20 0.04 12 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.15 13 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.03 -0.05 14 1 0.02 0.00 -0.07 -0.10 -0.06 0.19 0.08 0.14 -0.28 15 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.15 16 1 0.01 -0.02 -0.01 0.06 -0.07 0.31 0.07 0.03 -0.04 17 1 0.02 0.00 -0.07 0.09 -0.05 -0.18 0.08 -0.14 -0.28 18 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.04 0.00 -0.04 19 1 -0.45 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 20 8 0.05 0.48 -0.04 -0.18 -0.14 0.05 0.02 -0.06 -0.02 21 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.02 -0.01 0.04 0.15 -0.03 -0.05 -0.16 -0.15 -0.11 16 17 18 A A A Frequencies -- 828.3381 833.2751 867.3756 Red. masses -- 1.5159 2.6227 2.2084 Frc consts -- 0.6128 1.0729 0.9789 IR Inten -- 7.9865 4.6309 6.9110 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.01 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.03 0.10 3 6 -0.01 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.03 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.08 0.01 -0.01 -0.14 0.20 0.13 0.07 0.01 0.20 6 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 7 1 -0.01 -0.07 0.00 0.15 0.24 0.16 0.01 0.29 0.02 8 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 9 1 -0.01 0.07 0.00 -0.15 0.24 -0.16 0.01 -0.29 0.02 10 1 0.01 -0.05 -0.07 -0.03 -0.11 -0.14 0.19 0.02 0.38 11 1 0.01 0.05 -0.07 0.03 -0.11 0.14 0.19 -0.02 0.38 12 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 13 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.10 -0.02 0.03 14 1 0.23 0.29 -0.22 0.01 0.16 0.24 0.09 0.31 -0.14 15 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 16 1 0.19 0.34 0.34 0.02 0.16 -0.32 0.10 0.02 0.03 17 1 0.23 -0.29 -0.22 -0.01 0.16 -0.24 0.09 -0.31 -0.14 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 19 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 20 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 21 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.08 -0.01 -0.01 0.14 0.20 -0.13 0.07 -0.01 0.20 19 20 21 A A A Frequencies -- 949.7768 960.1919 966.0150 Red. masses -- 2.3615 2.4326 1.3997 Frc consts -- 1.2551 1.3214 0.7696 IR Inten -- 15.5965 0.2131 1.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.07 0.14 0.04 -0.06 -0.09 0.00 -0.07 2 6 -0.09 0.04 -0.02 -0.13 0.11 0.05 0.02 0.02 -0.02 3 6 0.09 0.04 0.02 -0.13 -0.11 0.05 -0.02 0.02 0.02 4 6 -0.08 -0.02 0.07 0.14 -0.04 -0.06 0.09 0.00 0.07 5 1 0.32 -0.23 0.10 0.14 0.05 -0.10 0.20 0.07 0.61 6 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.03 -0.01 0.00 7 1 -0.07 0.19 0.20 -0.02 -0.02 -0.01 -0.06 -0.03 -0.01 8 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.03 -0.01 0.00 9 1 0.07 0.19 -0.20 -0.02 0.02 -0.01 0.06 -0.03 0.01 10 1 0.26 0.05 0.02 -0.41 -0.12 0.24 -0.09 0.01 0.06 11 1 -0.26 0.05 -0.02 -0.41 0.12 0.24 0.09 0.01 -0.06 12 6 0.06 -0.01 0.03 0.01 0.08 -0.01 -0.04 -0.01 -0.01 13 1 -0.03 -0.06 -0.20 -0.06 0.36 0.11 0.03 -0.02 0.12 14 1 -0.04 0.01 0.19 -0.08 -0.07 0.04 0.05 -0.02 -0.16 15 6 -0.06 -0.01 -0.03 0.01 -0.08 -0.01 0.04 -0.01 0.01 16 1 0.03 -0.06 0.20 -0.06 -0.36 0.11 -0.03 -0.02 -0.12 17 1 0.04 0.01 -0.19 -0.08 0.07 0.04 -0.05 -0.02 0.16 18 6 0.00 0.16 0.00 0.04 0.00 -0.03 0.00 0.03 0.00 19 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 20 8 0.01 -0.07 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 21 8 -0.01 -0.07 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 22 1 0.00 0.27 0.00 0.04 0.00 -0.02 0.00 0.05 0.00 23 1 -0.32 -0.23 -0.10 0.14 -0.05 -0.10 -0.20 0.07 -0.61 22 23 24 A A A Frequencies -- 985.0728 997.6443 1022.9154 Red. masses -- 2.5799 4.8960 4.5332 Frc consts -- 1.4750 2.8711 2.7947 IR Inten -- 36.0223 16.0813 10.6836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 0.04 0.08 -0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.04 0.08 0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.04 -0.02 -0.12 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 -0.31 0.10 -0.25 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 6 -0.08 -0.04 0.04 0.25 -0.09 -0.12 0.13 -0.08 0.11 7 1 -0.26 0.00 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 8 6 0.08 -0.04 -0.04 0.25 0.09 -0.12 -0.13 -0.08 -0.11 9 1 0.26 0.00 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 10 1 -0.19 0.07 0.11 -0.29 -0.01 -0.03 0.11 0.25 0.14 11 1 0.19 0.07 -0.11 -0.29 0.01 -0.03 -0.11 0.25 -0.14 12 6 -0.06 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.07 0.12 13 1 0.03 -0.06 0.19 -0.01 0.06 0.01 -0.02 -0.14 0.04 14 1 0.08 -0.06 -0.20 0.00 -0.06 -0.04 0.02 -0.10 0.07 15 6 0.06 -0.03 -0.02 0.00 -0.01 0.00 0.01 -0.07 -0.12 16 1 -0.03 -0.06 -0.19 -0.01 -0.06 0.01 0.02 -0.14 -0.04 17 1 -0.08 -0.06 0.20 0.00 0.06 -0.04 -0.02 -0.10 -0.07 18 6 0.00 0.20 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 19 1 0.00 0.12 0.00 -0.21 0.00 0.20 0.00 -0.12 0.00 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 22 1 0.00 0.29 0.00 -0.26 0.00 0.25 0.00 -0.30 0.00 23 1 0.31 0.10 0.25 0.04 0.04 0.02 0.07 -0.13 -0.05 25 26 27 A A A Frequencies -- 1025.7227 1048.5975 1062.7105 Red. masses -- 2.4550 2.1312 3.0594 Frc consts -- 1.5218 1.3806 2.0357 IR Inten -- 8.1830 0.9898 10.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.06 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.06 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.05 -0.19 -0.05 -0.11 0.19 0.04 -0.09 0.17 0.11 6 6 -0.05 -0.10 -0.01 0.06 0.05 0.07 0.16 -0.05 -0.06 7 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.06 -0.06 8 6 -0.05 0.10 -0.01 -0.06 0.05 -0.07 -0.16 -0.05 0.06 9 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.06 0.06 10 1 0.05 -0.04 0.00 -0.02 -0.06 0.54 -0.36 0.00 -0.01 11 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.36 0.00 0.01 12 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 13 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.29 14 1 0.01 0.36 0.15 -0.01 -0.12 -0.09 -0.12 -0.06 0.32 15 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 16 1 0.03 -0.16 0.10 -0.02 -0.11 0.14 0.07 0.08 0.29 17 1 0.01 -0.36 0.15 0.01 -0.12 0.09 0.12 -0.06 -0.32 18 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 19 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 20 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.04 -0.06 21 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.04 0.06 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.07 0.00 23 1 0.06 0.19 -0.06 0.11 0.19 -0.04 0.09 0.17 -0.11 28 29 30 A A A Frequencies -- 1088.6548 1113.1565 1133.4376 Red. masses -- 2.7673 2.8835 2.0368 Frc consts -- 1.9323 2.1051 1.5417 IR Inten -- 24.1337 12.9003 118.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 0.00 -0.02 0.01 0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.00 -0.02 -0.01 0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.26 0.08 6 6 -0.11 -0.13 -0.06 0.16 0.04 -0.13 -0.07 0.04 0.02 7 1 0.00 -0.18 -0.08 0.13 0.23 -0.05 -0.03 -0.28 -0.12 8 6 -0.11 0.13 -0.06 -0.16 0.04 0.13 -0.07 -0.04 0.02 9 1 0.00 0.18 -0.08 -0.13 0.23 0.05 -0.03 0.28 -0.12 10 1 -0.26 -0.04 0.25 0.40 0.00 0.04 0.29 -0.01 0.16 11 1 -0.26 0.04 0.25 -0.40 0.00 -0.04 0.29 0.01 0.16 12 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 13 1 0.04 -0.34 -0.22 0.06 -0.09 0.26 -0.01 0.06 0.06 14 1 0.02 0.10 0.08 0.10 0.12 -0.26 -0.02 -0.15 -0.07 15 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 16 1 0.04 0.34 -0.22 -0.06 -0.09 -0.26 -0.01 -0.06 0.06 17 1 0.02 -0.10 0.08 -0.10 0.12 0.26 -0.02 0.15 -0.07 18 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 0.18 19 1 0.10 0.00 -0.03 0.00 -0.12 0.00 -0.39 0.00 0.21 20 8 0.04 -0.01 0.00 0.07 -0.04 -0.05 0.08 -0.03 -0.08 21 8 0.04 0.01 0.00 -0.07 -0.04 0.05 0.08 0.03 -0.08 22 1 -0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 -0.24 23 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.26 0.08 31 32 33 A A A Frequencies -- 1149.7899 1163.0344 1186.1637 Red. masses -- 1.3142 1.0841 2.0910 Frc consts -- 1.0237 0.8640 1.7334 IR Inten -- 28.3534 8.0920 118.6079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 2 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 3 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 5 1 0.21 -0.40 -0.14 -0.17 0.32 0.09 -0.06 0.11 0.05 6 6 -0.02 0.04 0.03 -0.02 -0.01 -0.01 0.05 -0.05 -0.04 7 1 0.04 0.23 0.11 0.06 0.21 0.09 -0.07 -0.18 -0.08 8 6 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.05 0.05 -0.04 9 1 0.04 -0.23 0.11 0.06 -0.21 0.09 -0.07 0.18 -0.08 10 1 -0.25 0.02 -0.03 -0.13 -0.02 -0.31 -0.01 -0.01 0.09 11 1 -0.25 -0.02 -0.03 -0.13 0.02 -0.31 -0.01 0.01 0.09 12 6 0.00 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 -0.11 -0.08 0.01 0.02 -0.01 0.00 -0.04 -0.04 14 1 0.00 0.07 0.05 -0.01 0.33 0.25 0.01 -0.04 -0.04 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.11 -0.08 0.01 -0.02 -0.01 0.00 0.04 -0.04 17 1 0.00 -0.07 0.05 -0.01 -0.33 0.25 0.01 0.04 -0.04 18 6 0.02 0.00 0.10 0.01 0.00 0.03 0.21 0.00 0.03 19 1 -0.31 0.00 0.13 -0.08 0.00 0.04 -0.48 0.00 0.13 20 8 0.02 -0.02 -0.05 0.01 -0.01 -0.01 -0.11 0.00 0.02 21 8 0.02 0.02 -0.05 0.01 0.01 -0.01 -0.11 0.00 0.02 22 1 0.12 0.00 -0.28 0.03 0.00 -0.08 0.36 0.00 -0.61 23 1 0.21 0.40 -0.14 -0.17 -0.32 0.09 -0.06 -0.11 0.05 34 35 36 A A A Frequencies -- 1201.7087 1212.7022 1260.4495 Red. masses -- 1.2947 1.0618 1.1809 Frc consts -- 1.1016 0.9200 1.1054 IR Inten -- 3.4845 0.0210 0.2147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 -0.14 0.22 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 7 1 -0.06 -0.05 -0.02 0.01 0.07 0.03 -0.05 0.14 0.03 8 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.03 9 1 -0.06 0.05 -0.02 -0.01 0.07 -0.03 0.05 0.14 -0.03 10 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 11 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 12 6 0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 13 1 0.02 -0.40 -0.34 0.00 0.01 -0.01 -0.04 0.40 0.14 14 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.40 -0.10 15 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 16 1 0.02 0.40 -0.34 0.00 0.01 0.01 0.04 0.40 -0.14 17 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.40 0.10 18 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 19 1 0.06 0.00 -0.02 0.00 0.70 0.00 0.00 -0.02 0.00 20 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 22 1 -0.03 0.00 0.05 0.00 -0.70 0.00 0.00 0.04 0.00 23 1 -0.14 -0.22 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1281.8354 1296.3012 1317.7052 Red. masses -- 1.4953 1.6528 1.2654 Frc consts -- 1.4476 1.6364 1.2945 IR Inten -- 3.3603 0.5897 0.2939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.15 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 7 1 -0.20 0.29 0.16 -0.11 -0.24 -0.05 0.34 -0.26 -0.09 8 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 9 1 -0.20 -0.29 0.16 0.11 -0.24 0.05 -0.34 -0.26 0.09 10 1 -0.27 -0.03 0.08 0.04 0.02 -0.52 -0.32 -0.02 0.14 11 1 -0.27 0.03 0.08 -0.04 0.02 0.52 0.32 -0.02 -0.14 12 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 13 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 14 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 15 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 16 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 17 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.03 21 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.03 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 -0.08 -0.15 0.07 0.05 0.04 -0.02 -0.11 -0.13 0.05 40 41 42 A A A Frequencies -- 1329.3898 1338.0611 1364.2394 Red. masses -- 1.3074 1.3150 1.6692 Frc consts -- 1.3614 1.3872 1.8304 IR Inten -- 0.7047 0.0047 0.3379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.08 -0.06 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.08 0.06 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.06 -0.14 -0.04 -0.03 0.02 0.03 6 6 0.01 -0.07 -0.03 -0.01 0.03 0.00 0.01 0.12 0.00 7 1 -0.12 0.43 0.17 -0.07 -0.14 -0.06 -0.01 -0.33 -0.19 8 6 -0.01 -0.07 0.03 0.01 0.03 0.00 0.01 -0.12 0.00 9 1 0.12 0.43 -0.17 0.07 -0.14 0.06 -0.01 0.33 -0.19 10 1 -0.34 0.00 -0.04 0.13 0.00 0.36 -0.47 0.05 0.03 11 1 0.34 0.00 0.04 -0.13 0.00 -0.36 -0.47 -0.04 0.03 12 6 0.00 -0.02 -0.03 0.00 -0.07 -0.05 -0.01 -0.06 -0.02 13 1 0.01 0.16 0.13 0.00 0.18 0.17 -0.01 0.20 0.21 14 1 -0.02 0.05 0.05 -0.03 0.36 0.29 0.00 0.11 0.09 15 6 0.00 -0.02 0.03 0.00 -0.07 0.05 -0.01 0.06 -0.02 16 1 -0.01 0.16 -0.13 0.00 0.18 -0.17 -0.01 -0.20 0.21 17 1 0.02 0.05 -0.05 0.03 0.36 -0.29 0.00 -0.11 0.09 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 20 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 21 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 22 1 0.00 -0.12 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 23 1 -0.13 -0.22 0.07 -0.06 -0.14 0.04 -0.03 -0.02 0.03 43 44 45 A A A Frequencies -- 1369.8052 1386.2790 1386.8524 Red. masses -- 1.2560 1.4656 1.3198 Frc consts -- 1.3885 1.6594 1.4956 IR Inten -- 7.8309 0.1527 1.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.06 0.02 0.03 -0.01 0.01 0.01 2 6 0.03 0.02 0.02 0.07 0.00 -0.06 0.01 0.00 -0.08 3 6 0.03 -0.02 0.02 -0.07 0.00 0.06 0.01 0.00 -0.09 4 6 0.00 -0.01 0.00 0.06 0.02 -0.03 -0.01 -0.01 0.01 5 1 -0.01 0.03 0.00 0.08 -0.21 -0.04 -0.02 0.02 0.00 6 6 -0.06 0.03 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 7 1 0.57 -0.10 -0.06 0.54 0.15 0.05 0.42 0.14 0.09 8 6 -0.06 -0.03 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 9 1 0.57 0.10 -0.05 -0.53 0.14 -0.05 0.43 -0.14 0.09 10 1 -0.07 -0.03 -0.22 0.12 0.01 -0.18 0.08 -0.01 0.43 11 1 -0.07 0.03 -0.22 -0.12 0.01 0.18 0.08 0.01 0.43 12 6 -0.01 0.06 0.02 0.01 0.00 -0.02 0.00 -0.06 -0.01 13 1 0.01 -0.11 -0.08 0.01 -0.08 -0.09 0.01 0.14 0.19 14 1 0.02 -0.19 -0.20 -0.02 0.10 0.08 -0.03 0.11 0.15 15 6 -0.01 -0.06 0.02 -0.01 0.00 0.02 0.00 0.06 -0.01 16 1 0.01 0.11 -0.08 -0.01 -0.09 0.09 0.01 -0.14 0.19 17 1 0.02 0.19 -0.20 0.02 0.10 -0.08 -0.03 -0.11 0.15 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 -0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 22 1 0.02 0.00 -0.02 0.00 0.21 0.00 0.02 0.00 -0.04 23 1 -0.01 -0.03 0.00 -0.08 -0.21 0.04 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1402.2731 1448.4831 1506.0567 Red. masses -- 1.5366 1.2766 1.0743 Frc consts -- 1.7802 1.5781 1.4356 IR Inten -- 0.7747 8.1529 1.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.21 0.46 0.11 -0.01 0.02 0.00 0.01 -0.02 0.00 6 6 -0.05 -0.03 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 7 1 0.30 0.18 0.07 -0.18 0.08 0.02 -0.01 0.00 0.00 8 6 0.05 -0.03 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 9 1 -0.30 0.18 -0.07 0.18 0.08 -0.02 0.01 0.00 0.00 10 1 -0.06 0.05 0.03 -0.05 0.00 -0.01 0.00 -0.01 -0.01 11 1 0.06 0.05 -0.03 0.05 0.00 0.01 0.00 -0.01 0.01 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 13 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 14 1 0.00 0.15 0.10 0.00 -0.01 -0.01 0.32 0.24 -0.28 15 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 16 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 17 1 0.00 0.15 -0.10 0.00 -0.01 0.01 -0.32 0.24 0.28 18 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.21 0.46 -0.11 0.01 0.02 0.00 -0.01 -0.02 0.00 49 50 51 A A A Frequencies -- 1524.1831 1574.6283 1685.7181 Red. masses -- 1.0984 1.0936 5.7906 Frc consts -- 1.5034 1.5976 9.6949 IR Inten -- 6.5209 4.1637 1.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 7 1 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 9 1 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.03 0.00 10 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 12 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 13 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.03 -0.01 0.06 14 1 -0.32 -0.24 0.27 0.05 0.04 -0.05 -0.04 0.00 0.05 15 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 16 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.03 0.01 0.06 17 1 -0.32 0.24 0.27 0.05 -0.04 -0.05 -0.04 0.00 0.05 18 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 19 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 52 53 54 A A A Frequencies -- 2970.3699 3056.1374 3063.0494 Red. masses -- 1.0691 1.0965 1.0613 Frc consts -- 5.5576 6.0343 5.8665 IR Inten -- 102.7158 87.9200 18.0602 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 -0.01 0.01 0.00 0.03 -0.08 0.00 0.04 -0.11 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.01 0.01 0.00 -0.03 -0.08 0.00 0.04 0.11 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 -0.19 14 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.40 0.17 -0.25 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 0.19 17 1 0.00 0.00 0.00 0.01 0.01 0.01 0.40 0.17 0.25 18 6 0.00 0.00 -0.07 -0.08 0.00 -0.04 0.00 0.00 0.00 19 1 0.14 0.00 0.96 0.01 0.00 0.18 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 -0.20 0.00 -0.07 0.94 0.00 0.23 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 -- 3067.1589 3072.5333 3080.8073 Red. masses -- 1.0868 1.0623 1.0873 Frc consts -- 6.0239 5.9086 6.0803 IR Inten -- 1.9080 33.3200 73.6337 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 7 1 -0.01 -0.25 0.64 0.00 0.02 -0.05 -0.01 -0.25 0.61 8 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 9 1 0.01 -0.25 -0.64 0.00 -0.02 -0.05 -0.01 0.25 0.61 10 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 11 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 12 6 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 13 1 0.08 0.03 -0.04 -0.40 -0.16 0.19 -0.06 -0.02 0.03 14 1 -0.08 0.03 -0.05 0.39 -0.17 0.25 0.07 -0.03 0.05 15 6 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 16 1 -0.08 0.03 0.04 -0.40 0.16 0.19 -0.06 0.02 0.03 17 1 0.08 0.03 0.05 0.38 0.17 0.25 0.07 0.03 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.00 -0.01 0.11 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6400 3097.3773 3099.5307 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1251 6.1481 6.2643 IR Inten -- 74.9130 1.8821 0.1332 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 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.03 0.03 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 7 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 9 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 10 1 -0.02 0.69 0.01 -0.02 0.64 0.01 0.00 -0.02 0.00 11 1 0.02 0.69 -0.01 -0.02 -0.64 0.01 0.00 -0.02 0.00 12 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.07 0.00 0.00 13 1 0.07 0.03 -0.03 0.10 0.04 -0.05 0.43 0.18 -0.22 14 1 -0.04 0.02 -0.03 -0.09 0.04 -0.06 0.37 -0.17 0.26 15 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.00 0.00 16 1 -0.07 0.03 0.03 0.10 -0.04 -0.05 -0.43 0.18 0.22 17 1 0.04 0.02 0.03 -0.09 -0.04 -0.06 -0.37 -0.17 -0.26 18 6 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 0.03 0.00 0.01 0.00 0.00 0.00 23 1 0.04 -0.03 -0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1522 3181.2159 3203.7378 Red. masses -- 1.1058 1.0857 1.1022 Frc consts -- 6.3348 6.4735 6.6652 IR Inten -- 39.6683 6.8653 29.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.39 -0.26 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 -- 897.062761527.438191666.83641 X 0.99994 0.00000 -0.01128 Y 0.00001 1.00000 0.00002 Z 0.01128 -0.00002 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09655 0.05671 0.05196 Rotational constants (GHZ): 2.01183 1.18155 1.08273 Zero-point vibrational energy 524086.5 (Joules/Mol) 125.25968 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.69 231.05 339.61 358.11 503.15 (Kelvin) 527.93 571.17 703.44 839.75 892.75 918.27 1032.02 1068.82 1140.10 1144.65 1191.79 1198.90 1247.96 1366.52 1381.50 1389.88 1417.30 1435.39 1471.75 1475.78 1508.70 1529.00 1566.33 1601.58 1630.76 1654.29 1673.34 1706.62 1728.99 1744.81 1813.50 1844.27 1865.09 1895.88 1912.69 1925.17 1962.83 1970.84 1994.54 1995.37 2017.56 2084.04 2166.88 2192.96 2265.54 2425.37 4273.69 4397.09 4407.04 4412.95 4420.68 4432.59 4451.05 4456.43 4459.53 4486.32 4577.05 4609.46 Zero-point correction= 0.199614 (Hartree/Particle) Thermal correction to Energy= 0.207676 Thermal correction to Enthalpy= 0.208620 Thermal correction to Gibbs Free Energy= 0.166890 Sum of electronic and zero-point Energies= -500.402065 Sum of electronic and thermal Energies= -500.394003 Sum of electronic and thermal Enthalpies= -500.393059 Sum of electronic and thermal Free Energies= -500.434789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.318 33.895 87.827 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.541 27.933 17.645 Vibration 1 0.606 1.942 3.276 Vibration 2 0.622 1.891 2.543 Vibration 3 0.655 1.786 1.833 Vibration 4 0.662 1.765 1.738 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.686 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.172150D-76 -76.764093 -176.755855 Total V=0 0.112664D+16 15.051784 34.658014 Vib (Bot) 0.431660D-90 -90.364858 -208.072775 Vib (Bot) 1 0.186886D+01 0.271577 0.625330 Vib (Bot) 2 0.125871D+01 0.099925 0.230087 Vib (Bot) 3 0.832199D+00 -0.079773 -0.183684 Vib (Bot) 4 0.784543D+00 -0.105383 -0.242653 Vib (Bot) 5 0.527677D+00 -0.277632 -0.639270 Vib (Bot) 6 0.497209D+00 -0.303461 -0.698744 Vib (Bot) 7 0.449962D+00 -0.346824 -0.798592 Vib (Bot) 8 0.339454D+00 -0.469220 -1.080418 Vib (Bot) 9 0.260128D+00 -0.584813 -1.346582 Vib (Bot) 10 0.235562D+00 -0.627895 -1.445781 Vib (V=0) 0.282500D+02 1.451019 3.341094 Vib (V=0) 1 0.243459D+01 0.386426 0.889779 Vib (V=0) 2 0.185438D+01 0.268199 0.617551 Vib (V=0) 3 0.147085D+01 0.167569 0.385842 Vib (V=0) 4 0.143033D+01 0.155435 0.357903 Vib (V=0) 5 0.122694D+01 0.088824 0.204524 Vib (V=0) 6 0.120514D+01 0.081036 0.186593 Vib (V=0) 7 0.117266D+01 0.069171 0.159271 Vib (V=0) 8 0.110434D+01 0.043103 0.099249 Vib (V=0) 9 0.106362D+01 0.026786 0.061677 Vib (V=0) 10 0.105271D+01 0.022309 0.051369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540986D+06 5.733186 13.201149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012835 -0.000026049 0.000000402 2 6 0.000003858 0.000000938 0.000009669 3 6 -0.000008826 0.000007846 0.000012577 4 6 0.000027173 0.000025426 -0.000014327 5 1 -0.000000234 -0.000000456 -0.000000911 6 6 -0.000051080 0.000049826 0.000017123 7 1 0.000000649 -0.000002203 -0.000004205 8 6 -0.000031651 -0.000040450 0.000025002 9 1 -0.000005388 -0.000002741 0.000001195 10 1 -0.000000520 0.000001450 -0.000005045 11 1 -0.000001342 -0.000000102 -0.000001458 12 6 -0.000003362 -0.000014759 -0.000008616 13 1 0.000003580 0.000000802 -0.000002251 14 1 -0.000001469 0.000001263 0.000004251 15 6 -0.000007726 0.000015285 -0.000001651 16 1 0.000003985 -0.000006783 -0.000001115 17 1 0.000001676 -0.000003233 -0.000002570 18 6 -0.000043373 -0.000004946 -0.000007338 19 1 0.000005085 0.000000642 0.000006173 20 8 0.000043422 0.000028296 -0.000012876 21 8 0.000047501 -0.000027095 -0.000022099 22 1 0.000007102 -0.000000666 0.000009528 23 1 -0.000001895 -0.000002292 -0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051080 RMS 0.000017367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041601 RMS 0.000006617 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 --- 0.00337 0.00353 0.00378 0.01037 0.01355 Eigenvalues --- 0.01957 0.02283 0.02425 0.02734 0.03415 Eigenvalues --- 0.03796 0.03984 0.04028 0.04253 0.04457 Eigenvalues --- 0.04536 0.04884 0.05621 0.06028 0.06483 Eigenvalues --- 0.06742 0.06796 0.07854 0.08196 0.08430 Eigenvalues --- 0.08584 0.08812 0.09467 0.09770 0.10097 Eigenvalues --- 0.10658 0.11026 0.11121 0.11414 0.12516 Eigenvalues --- 0.17342 0.17930 0.19549 0.19733 0.22062 Eigenvalues --- 0.22900 0.23669 0.24695 0.25437 0.26756 Eigenvalues --- 0.27022 0.29434 0.29940 0.31667 0.31876 Eigenvalues --- 0.33322 0.33350 0.33663 0.33814 0.33872 Eigenvalues --- 0.33914 0.34092 0.34336 0.34863 0.35895 Eigenvalues --- 0.35992 0.39295 0.53221 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016812 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 0.00002 0.00000 0.00005 0.00005 2.86155 R2 2.53095 -0.00002 0.00000 -0.00004 -0.00004 2.53091 R3 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.93126 0.00001 0.00000 0.00007 0.00007 2.93134 R5 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R6 2.93660 0.00000 0.00000 -0.00002 -0.00002 2.93658 R7 2.86147 0.00003 0.00000 0.00008 0.00008 2.86155 R8 2.93134 0.00000 0.00000 0.00000 0.00000 2.93134 R9 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R10 2.93664 -0.00001 0.00000 -0.00006 -0.00006 2.93658 R11 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R12 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 R13 2.93794 0.00002 0.00000 0.00013 0.00013 2.93807 R14 2.69896 -0.00004 0.00000 -0.00020 -0.00020 2.69876 R15 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 R16 2.69889 -0.00003 0.00000 -0.00013 -0.00013 2.69876 R17 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06741 R18 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R19 2.93679 0.00000 0.00000 0.00005 0.00005 2.93684 R20 2.06743 -0.00001 0.00000 -0.00002 -0.00002 2.06741 R21 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R22 2.08405 0.00001 0.00000 0.00002 0.00002 2.08407 R23 2.67028 0.00000 0.00000 -0.00002 -0.00001 2.67026 R24 2.67024 0.00001 0.00000 0.00002 0.00002 2.67026 R25 2.07302 -0.00001 0.00000 -0.00003 -0.00003 2.07299 A1 1.99681 0.00000 0.00000 0.00000 0.00000 1.99680 A2 2.12466 0.00000 0.00000 -0.00001 -0.00001 2.12465 A3 2.16161 0.00000 0.00000 0.00001 0.00001 2.16162 A4 1.85660 0.00001 0.00000 0.00003 0.00003 1.85663 A5 1.96736 0.00000 0.00000 -0.00001 -0.00001 1.96734 A6 1.88652 0.00000 0.00000 0.00000 0.00000 1.88652 A7 1.91859 0.00000 0.00000 -0.00003 -0.00003 1.91856 A8 1.89910 0.00000 0.00000 0.00001 0.00001 1.89911 A9 1.93299 0.00000 0.00000 0.00001 0.00001 1.93300 A10 1.85652 0.00001 0.00000 0.00011 0.00011 1.85663 A11 1.96740 0.00000 0.00000 -0.00006 -0.00006 1.96734 A12 1.88647 0.00000 0.00000 0.00005 0.00005 1.88652 A13 1.91859 0.00000 0.00000 -0.00004 -0.00004 1.91856 A14 1.89921 0.00000 0.00000 -0.00010 -0.00010 1.89911 A15 1.93296 0.00000 0.00000 0.00004 0.00004 1.93300 A16 1.99681 0.00000 0.00000 -0.00001 -0.00001 1.99680 A17 2.16157 0.00000 0.00000 0.00005 0.00005 2.16162 A18 2.12470 0.00000 0.00000 -0.00004 -0.00004 2.12466 A19 1.90964 0.00000 0.00000 -0.00002 -0.00002 1.90962 A20 1.91135 -0.00001 0.00000 -0.00006 -0.00006 1.91129 A21 1.98755 0.00001 0.00000 0.00007 0.00007 1.98762 A22 1.95203 0.00000 0.00000 -0.00004 -0.00004 1.95199 A23 1.87167 0.00000 0.00000 0.00007 0.00007 1.87174 A24 1.83123 0.00000 0.00000 -0.00001 -0.00001 1.83122 A25 1.91129 0.00000 0.00000 -0.00001 -0.00001 1.91129 A26 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A27 1.98764 0.00001 0.00000 -0.00002 -0.00002 1.98763 A28 1.95199 0.00000 0.00000 0.00000 0.00000 1.95199 A29 1.83126 -0.00001 0.00000 -0.00004 -0.00004 1.83122 A30 1.87172 0.00000 0.00000 0.00002 0.00002 1.87174 A31 1.90147 0.00000 0.00000 -0.00003 -0.00003 1.90144 A32 1.90244 0.00000 0.00000 0.00010 0.00010 1.90254 A33 1.91091 0.00000 0.00000 -0.00003 -0.00003 1.91088 A34 1.86682 0.00000 0.00000 0.00000 0.00000 1.86682 A35 1.94444 0.00000 0.00000 -0.00002 -0.00002 1.94441 A36 1.93671 0.00000 0.00000 -0.00001 -0.00001 1.93670 A37 1.91087 0.00000 0.00000 0.00001 0.00001 1.91088 A38 1.90138 0.00000 0.00000 0.00005 0.00005 1.90144 A39 1.90255 0.00000 0.00000 -0.00001 -0.00001 1.90254 A40 1.94444 0.00000 0.00000 -0.00003 -0.00003 1.94441 A41 1.93674 0.00000 0.00000 -0.00004 -0.00004 1.93670 A42 1.86680 0.00000 0.00000 0.00002 0.00002 1.86682 A43 1.92859 0.00000 0.00000 -0.00004 -0.00004 1.92855 A44 1.92858 0.00000 0.00000 -0.00002 -0.00002 1.92855 A45 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A46 1.88968 -0.00002 0.00000 -0.00006 -0.00006 1.88961 A47 1.90416 0.00001 0.00000 0.00008 0.00008 1.90425 A48 1.90420 0.00001 0.00000 0.00004 0.00004 1.90425 A49 1.90388 0.00001 0.00000 0.00013 0.00013 1.90400 A50 1.90393 0.00001 0.00000 0.00008 0.00008 1.90400 D1 -1.02912 0.00000 0.00000 0.00002 0.00002 -1.02909 D2 -3.13297 0.00000 0.00000 0.00005 0.00005 -3.13292 D3 1.00792 0.00000 0.00000 0.00005 0.00005 1.00797 D4 2.12754 0.00000 0.00000 -0.00004 -0.00004 2.12750 D5 0.02369 0.00000 0.00000 -0.00001 -0.00001 0.02368 D6 -2.11861 0.00000 0.00000 -0.00001 -0.00001 -2.11862 D7 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D8 -3.12618 0.00000 0.00000 -0.00005 -0.00005 -3.12623 D9 3.12626 0.00000 0.00000 -0.00003 -0.00003 3.12623 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.17037 0.00000 0.00000 0.00029 0.00029 -1.17008 D12 0.97494 0.00000 0.00000 0.00019 0.00019 0.97513 D13 3.01882 0.00000 0.00000 0.00017 0.00017 3.01899 D14 0.96463 0.00000 0.00000 0.00028 0.00028 0.96491 D15 3.10994 0.00000 0.00000 0.00017 0.00017 3.11011 D16 -1.12936 0.00000 0.00000 0.00016 0.00016 -1.12921 D17 3.08420 0.00000 0.00000 0.00028 0.00028 3.08448 D18 -1.05367 0.00000 0.00000 0.00017 0.00017 -1.05350 D19 0.99021 0.00000 0.00000 0.00016 0.00016 0.99036 D20 -0.95610 0.00000 0.00000 0.00000 0.00000 -0.95610 D21 -3.08641 0.00000 0.00000 0.00000 0.00000 -3.08641 D22 1.16546 0.00000 0.00000 -0.00004 -0.00004 1.16542 D23 1.05320 0.00001 0.00000 0.00004 0.00004 1.05324 D24 -1.07711 0.00001 0.00000 0.00003 0.00003 -1.07707 D25 -3.10842 0.00000 0.00000 -0.00001 -0.00001 -3.10843 D26 -3.11923 0.00000 0.00000 0.00001 0.00001 -3.11921 D27 1.03365 0.00000 0.00000 0.00001 0.00001 1.03366 D28 -0.99766 0.00000 0.00000 -0.00003 -0.00003 -0.99770 D29 1.02907 0.00000 0.00000 0.00002 0.00002 1.02909 D30 -2.12748 0.00000 0.00000 -0.00003 -0.00003 -2.12750 D31 3.13290 0.00000 0.00000 0.00001 0.00001 3.13292 D32 -0.02365 0.00000 0.00000 -0.00003 -0.00003 -0.02368 D33 -1.00802 0.00000 0.00000 0.00006 0.00006 -1.00796 D34 2.11861 0.00000 0.00000 0.00001 0.00001 2.11862 D35 -0.97534 0.00000 0.00000 0.00022 0.00022 -0.97513 D36 1.16983 0.00000 0.00000 0.00024 0.00024 1.17007 D37 -3.01928 0.00000 0.00000 0.00028 0.00028 -3.01899 D38 -3.11035 0.00000 0.00000 0.00024 0.00024 -3.11011 D39 -0.96517 0.00000 0.00000 0.00026 0.00026 -0.96491 D40 1.12890 0.00000 0.00000 0.00030 0.00030 1.12921 D41 1.05322 0.00000 0.00000 0.00028 0.00028 1.05350 D42 -3.08479 0.00000 0.00000 0.00030 0.00030 -3.08448 D43 -0.99071 0.00001 0.00000 0.00035 0.00035 -0.99037 D44 3.08648 0.00000 0.00000 -0.00007 -0.00007 3.08641 D45 -1.16539 0.00000 0.00000 -0.00004 -0.00004 -1.16542 D46 0.95610 0.00000 0.00000 0.00000 0.00000 0.95609 D47 1.07724 0.00000 0.00000 -0.00017 -0.00017 1.07707 D48 3.10856 0.00000 0.00000 -0.00014 -0.00014 3.10842 D49 -1.05314 -0.00001 0.00000 -0.00010 -0.00010 -1.05325 D50 -1.03358 0.00000 0.00000 -0.00009 -0.00009 -1.03366 D51 0.99774 0.00000 0.00000 -0.00005 -0.00005 0.99769 D52 3.11923 0.00000 0.00000 -0.00002 -0.00002 3.11921 D53 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D54 -2.11954 0.00000 0.00000 -0.00032 -0.00032 -2.11986 D55 2.14028 0.00000 0.00000 -0.00033 -0.00033 2.13995 D56 2.12024 0.00000 0.00000 -0.00038 -0.00038 2.11986 D57 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D58 -2.02295 0.00000 0.00000 -0.00042 -0.00042 -2.02337 D59 -2.13962 0.00000 0.00000 -0.00032 -0.00032 -2.13995 D60 2.02375 0.00000 0.00000 -0.00037 -0.00037 2.02338 D61 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D62 -1.88813 0.00000 0.00000 0.00022 0.00022 -1.88791 D63 2.27977 0.00000 0.00000 0.00015 0.00015 2.27993 D64 0.20164 0.00000 0.00000 0.00018 0.00018 0.20181 D65 1.88752 0.00000 0.00000 0.00039 0.00039 1.88791 D66 -0.20225 0.00000 0.00000 0.00043 0.00043 -0.20182 D67 -2.28037 0.00000 0.00000 0.00043 0.00043 -2.27993 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.10432 0.00000 0.00000 0.00004 0.00004 2.10436 D70 -2.10082 0.00000 0.00000 0.00001 0.00001 -2.10080 D71 -2.10441 0.00000 0.00000 0.00006 0.00006 -2.10435 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 2.07794 0.00000 0.00000 0.00009 0.00009 2.07803 D74 2.10073 0.00000 0.00000 0.00008 0.00008 2.10081 D75 -2.07816 0.00000 0.00000 0.00014 0.00014 -2.07802 D76 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00001 D77 -1.77704 0.00001 0.00000 -0.00026 -0.00026 -1.77730 D78 0.33728 -0.00001 0.00000 -0.00036 -0.00036 0.33693 D79 2.40764 0.00000 0.00000 -0.00029 -0.00029 2.40735 D80 1.77730 0.00000 0.00000 0.00000 0.00000 1.77730 D81 -0.33703 0.00001 0.00000 0.00010 0.00010 -0.33692 D82 -2.40736 0.00000 0.00000 0.00002 0.00002 -2.40735 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.456272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,6) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,15) 1.554 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5142 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,12) 1.554 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5547 -DE/DX = 0.0 ! ! R14 R(6,21) 1.4282 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,20) 1.4282 -DE/DX = 0.0 ! ! R17 R(12,13) 1.094 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0937 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5541 -DE/DX = 0.0 ! ! R20 R(15,16) 1.094 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0937 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1028 -DE/DX = 0.0 ! ! R23 R(18,20) 1.413 -DE/DX = 0.0 ! ! R24 R(18,21) 1.413 -DE/DX = 0.0 ! ! R25 R(18,22) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4085 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7343 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8511 -DE/DX = 0.0 ! ! A4 A(1,2,6) 106.3755 -DE/DX = 0.0 ! ! A5 A(1,2,11) 112.7212 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.0897 -DE/DX = 0.0 ! ! A7 A(6,2,11) 109.927 -DE/DX = 0.0 ! ! A8 A(6,2,15) 108.8102 -DE/DX = 0.0 ! ! A9 A(11,2,15) 110.7522 -DE/DX = 0.0 ! ! A10 A(4,3,8) 106.3706 -DE/DX = 0.0 ! ! A11 A(4,3,10) 112.7237 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.0869 -DE/DX = 0.0 ! ! A13 A(8,3,10) 109.9273 -DE/DX = 0.0 ! ! A14 A(8,3,12) 108.8165 -DE/DX = 0.0 ! ! A15 A(10,3,12) 110.7507 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4089 -DE/DX = 0.0 ! ! A17 A(1,4,23) 123.849 -DE/DX = 0.0 ! ! A18 A(3,4,23) 121.7361 -DE/DX = 0.0 ! ! A19 A(2,6,7) 109.4145 -DE/DX = 0.0 ! ! A20 A(2,6,8) 109.5121 -DE/DX = 0.0 ! ! A21 A(2,6,21) 113.8785 -DE/DX = 0.0 ! ! A22 A(7,6,8) 111.8433 -DE/DX = 0.0 ! ! A23 A(7,6,21) 107.2387 -DE/DX = 0.0 ! ! A24 A(8,6,21) 104.9218 -DE/DX = 0.0 ! ! A25 A(3,8,6) 109.509 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.4112 -DE/DX = 0.0 ! ! A27 A(3,8,20) 113.8835 -DE/DX = 0.0 ! ! A28 A(6,8,9) 111.8406 -DE/DX = 0.0 ! ! A29 A(6,8,20) 104.9234 -DE/DX = 0.0 ! ! A30 A(9,8,20) 107.2415 -DE/DX = 0.0 ! ! A31 A(3,12,13) 108.9462 -DE/DX = 0.0 ! ! A32 A(3,12,14) 109.0019 -DE/DX = 0.0 ! ! A33 A(3,12,15) 109.4868 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.9609 -DE/DX = 0.0 ! ! A35 A(13,12,15) 111.4081 -DE/DX = 0.0 ! ! A36 A(14,12,15) 110.9652 -DE/DX = 0.0 ! ! A37 A(2,15,12) 109.4845 -DE/DX = 0.0 ! ! A38 A(2,15,16) 108.9413 -DE/DX = 0.0 ! ! A39 A(2,15,17) 109.0081 -DE/DX = 0.0 ! ! A40 A(12,15,16) 111.4083 -DE/DX = 0.0 ! ! A41 A(12,15,17) 110.967 -DE/DX = 0.0 ! ! A42 A(16,15,17) 106.9599 -DE/DX = 0.0 ! ! A43 A(19,18,20) 110.5 -DE/DX = 0.0 ! ! A44 A(19,18,21) 110.4992 -DE/DX = 0.0 ! ! A45 A(19,18,22) 109.3357 -DE/DX = 0.0 ! ! A46 A(20,18,21) 108.2704 -DE/DX = 0.0 ! ! A47 A(20,18,22) 109.1005 -DE/DX = 0.0 ! ! A48 A(21,18,22) 109.1027 -DE/DX = 0.0 ! ! A49 A(8,20,18) 109.0841 -DE/DX = 0.0 ! ! A50 A(6,21,18) 109.0869 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -58.9641 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.506 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 57.7494 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 121.8992 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 1.3574 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -121.3873 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0057 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.1167 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1215 -DE/DX = 0.0 ! ! D10 D(5,1,4,23) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -67.0573 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) 55.8599 -DE/DX = 0.0 ! ! D13 D(1,2,6,21) 172.9655 -DE/DX = 0.0 ! ! D14 D(11,2,6,7) 55.2693 -DE/DX = 0.0 ! ! D15 D(11,2,6,8) 178.1866 -DE/DX = 0.0 ! ! D16 D(11,2,6,21) -64.7078 -DE/DX = 0.0 ! ! D17 D(15,2,6,7) 176.7119 -DE/DX = 0.0 ! ! D18 D(15,2,6,8) -60.3709 -DE/DX = 0.0 ! ! D19 D(15,2,6,21) 56.7348 -DE/DX = 0.0 ! ! D20 D(1,2,15,12) -54.7807 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -176.8384 -DE/DX = 0.0 ! ! D22 D(1,2,15,17) 66.776 -DE/DX = 0.0 ! ! D23 D(6,2,15,12) 60.3441 -DE/DX = 0.0 ! ! D24 D(6,2,15,16) -61.7136 -DE/DX = 0.0 ! ! D25 D(6,2,15,17) -178.0992 -DE/DX = 0.0 ! ! D26 D(11,2,15,12) -178.7186 -DE/DX = 0.0 ! ! D27 D(11,2,15,16) 59.2237 -DE/DX = 0.0 ! ! D28 D(11,2,15,17) -57.1619 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 58.9616 -DE/DX = 0.0 ! ! D30 D(8,3,4,23) -121.8954 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 179.5022 -DE/DX = 0.0 ! ! D32 D(10,3,4,23) -1.3549 -DE/DX = 0.0 ! ! D33 D(12,3,4,1) -57.7554 -DE/DX = 0.0 ! ! D34 D(12,3,4,23) 121.3876 -DE/DX = 0.0 ! ! D35 D(4,3,8,6) -55.8831 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) 67.0266 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) -172.9918 -DE/DX = 0.0 ! ! D38 D(10,3,8,6) -178.21 -DE/DX = 0.0 ! ! D39 D(10,3,8,9) -55.3004 -DE/DX = 0.0 ! ! D40 D(10,3,8,20) 64.6813 -DE/DX = 0.0 ! ! D41 D(12,3,8,6) 60.3449 -DE/DX = 0.0 ! ! D42 D(12,3,8,9) -176.7454 -DE/DX = 0.0 ! ! D43 D(12,3,8,20) -56.7637 -DE/DX = 0.0 ! ! D44 D(4,3,12,13) 176.8422 -DE/DX = 0.0 ! ! D45 D(4,3,12,14) -66.7718 -DE/DX = 0.0 ! ! D46 D(4,3,12,15) 54.7802 -DE/DX = 0.0 ! ! D47 D(8,3,12,13) 61.7213 -DE/DX = 0.0 ! ! D48 D(8,3,12,14) 178.1074 -DE/DX = 0.0 ! ! D49 D(8,3,12,15) -60.3407 -DE/DX = 0.0 ! ! D50 D(10,3,12,13) -59.2195 -DE/DX = 0.0 ! ! D51 D(10,3,12,14) 57.1665 -DE/DX = 0.0 ! ! D52 D(10,3,12,15) 178.7184 -DE/DX = 0.0 ! ! D53 D(2,6,8,3) 0.0162 -DE/DX = 0.0 ! ! D54 D(2,6,8,9) -121.4404 -DE/DX = 0.0 ! ! D55 D(2,6,8,20) 122.6289 -DE/DX = 0.0 ! ! D56 D(7,6,8,3) 121.4808 -DE/DX = 0.0 ! ! D57 D(7,6,8,9) 0.0242 -DE/DX = 0.0 ! ! D58 D(7,6,8,20) -115.9065 -DE/DX = 0.0 ! ! D59 D(21,6,8,3) -122.5914 -DE/DX = 0.0 ! ! D60 D(21,6,8,9) 115.9521 -DE/DX = 0.0 ! ! D61 D(21,6,8,20) 0.0214 -DE/DX = 0.0 ! ! D62 D(2,6,21,18) -108.182 -DE/DX = 0.0 ! ! D63 D(7,6,21,18) 130.6214 -DE/DX = 0.0 ! ! D64 D(8,6,21,18) 11.553 -DE/DX = 0.0 ! ! D65 D(3,8,20,18) 108.1471 -DE/DX = 0.0 ! ! D66 D(6,8,20,18) -11.588 -DE/DX = 0.0 ! ! D67 D(9,8,20,18) -130.6554 -DE/DX = 0.0 ! ! D68 D(3,12,15,2) 0.0012 -DE/DX = 0.0 ! ! D69 D(3,12,15,16) 120.5687 -DE/DX = 0.0 ! ! D70 D(3,12,15,17) -120.3679 -DE/DX = 0.0 ! ! D71 D(13,12,15,2) -120.5738 -DE/DX = 0.0 ! ! D72 D(13,12,15,16) -0.0063 -DE/DX = 0.0 ! ! D73 D(13,12,15,17) 119.0572 -DE/DX = 0.0 ! ! D74 D(14,12,15,2) 120.3628 -DE/DX = 0.0 ! ! D75 D(14,12,15,16) -119.0697 -DE/DX = 0.0 ! ! D76 D(14,12,15,17) -0.0062 -DE/DX = 0.0 ! ! D77 D(19,18,20,8) -101.8168 -DE/DX = 0.0 ! ! D78 D(21,18,20,8) 19.3248 -DE/DX = 0.0 ! ! D79 D(22,18,20,8) 137.9477 -DE/DX = 0.0 ! ! D80 D(19,18,21,6) 101.8319 -DE/DX = 0.0 ! ! D81 D(20,18,21,6) -19.3102 -DE/DX = 0.0 ! ! 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,-0.00000048,-0.00005567,0.00064818,-0.00037086,-0.00025498,0.00053618 ,0.00001423,-0.00020502,0.00001332,-0.00006615,0.00000108,-0.09238087, 0.07325965,0.07386595\\-0.00001284,0.00002605,-0.00000040,-0.00000386, -0.00000094,-0.00000967,0.00000883,-0.00000785,-0.00001258,-0.00002717 ,-0.00002543,0.00001433,0.00000023,0.00000046,0.00000091,0.00005108,-0 .00004983,-0.00001712,-0.00000065,0.00000220,0.00000420,0.00003165,0.0 0004045,-0.00002500,0.00000539,0.00000274,-0.00000119,0.00000052,-0.00 000145,0.00000505,0.00000134,0.00000010,0.00000146,0.00000336,0.000014 76,0.00000862,-0.00000358,-0.00000080,0.00000225,0.00000147,-0.0000012 6,-0.00000425,0.00000773,-0.00001529,0.00000165,-0.00000399,0.00000678 ,0.00000112,-0.00000168,0.00000323,0.00000257,0.00004337,0.00000495,0. 00000734,-0.00000508,-0.00000064,-0.00000617,-0.00004342,-0.00002830,0 .00001288,-0.00004750,0.00002710,0.00002210,-0.00000710,0.00000067,-0. 00000953,0.00000190,0.00000229,0.00000146\\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 43 minutes 35.2 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 14:04:16 2017.