Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02137 -0.67102 -0.65881 H 2.8019 -1.30818 -1.04264 C 0.79305 -1.30238 -0.02939 H 0.81848 -2.40917 -0.04042 C 2.02134 0.67102 -0.65889 H 2.80183 1.30817 -1.04279 C 0.79298 1.30239 -0.02952 H 0.81837 2.40918 -0.04067 C -0.41746 -0.7788 -0.85067 C -0.4175 0.77867 -0.85073 C 0.69324 -0.77196 1.42432 C 0.69321 0.77212 1.42424 H -0.45541 -1.23112 -1.86006 H -0.45545 1.23085 -1.86018 H -0.2256 -1.16668 1.89383 H 1.53976 -1.15921 2.01712 H -0.22566 1.16684 1.8937 H 1.53971 1.15948 2.01699 O -1.67502 -1.15785 -0.25126 O -1.67504 1.15775 -0.25133 C -2.29487 0.00005 0.33593 H -3.3497 0.00003 0.02594 H -2.11991 0.00014 1.42104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.5178 estimate D2E/DX2 ! ! R3 R(1,5) 1.342 estimate D2E/DX2 ! ! R4 R(3,4) 1.1071 estimate D2E/DX2 ! ! R5 R(3,9) 1.5537 estimate D2E/DX2 ! ! R6 R(3,11) 1.5507 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5178 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,10) 1.5537 estimate D2E/DX2 ! ! R11 R(7,12) 1.5507 estimate D2E/DX2 ! ! R12 R(9,10) 1.5575 estimate D2E/DX2 ! ! R13 R(9,13) 1.1068 estimate D2E/DX2 ! ! R14 R(9,19) 1.4438 estimate D2E/DX2 ! ! R15 R(10,14) 1.1068 estimate D2E/DX2 ! ! R16 R(10,20) 1.4437 estimate D2E/DX2 ! ! R17 R(11,12) 1.5441 estimate D2E/DX2 ! ! R18 R(11,15) 1.1048 estimate D2E/DX2 ! ! R19 R(11,16) 1.1036 estimate D2E/DX2 ! ! R20 R(12,17) 1.1048 estimate D2E/DX2 ! ! R21 R(12,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4387 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.1878 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.224 estimate D2E/DX2 ! ! A3 A(3,1,5) 114.5817 estimate D2E/DX2 ! ! A4 A(1,3,4) 113.1494 estimate D2E/DX2 ! ! A5 A(1,3,9) 105.7322 estimate D2E/DX2 ! ! A6 A(1,3,11) 107.372 estimate D2E/DX2 ! ! A7 A(4,3,9) 110.4576 estimate D2E/DX2 ! ! A8 A(4,3,11) 110.6572 estimate D2E/DX2 ! ! A9 A(9,3,11) 109.2767 estimate D2E/DX2 ! ! A10 A(1,5,6) 126.2245 estimate D2E/DX2 ! ! A11 A(1,5,7) 114.5814 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.1875 estimate D2E/DX2 ! ! A13 A(5,7,8) 113.1495 estimate D2E/DX2 ! ! A14 A(5,7,10) 105.7326 estimate D2E/DX2 ! ! A15 A(5,7,12) 107.3722 estimate D2E/DX2 ! ! A16 A(8,7,10) 110.4579 estimate D2E/DX2 ! ! A17 A(8,7,12) 110.6568 estimate D2E/DX2 ! ! A18 A(10,7,12) 109.276 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.6964 estimate D2E/DX2 ! ! A20 A(3,9,13) 111.7829 estimate D2E/DX2 ! ! A21 A(3,9,19) 111.7586 estimate D2E/DX2 ! ! A22 A(10,9,13) 114.1205 estimate D2E/DX2 ! ! A23 A(10,9,19) 105.2206 estimate D2E/DX2 ! ! A24 A(13,9,19) 103.9737 estimate D2E/DX2 ! ! A25 A(7,10,9) 109.6968 estimate D2E/DX2 ! ! A26 A(7,10,14) 111.7816 estimate D2E/DX2 ! ! A27 A(7,10,20) 111.7573 estimate D2E/DX2 ! ! A28 A(9,10,14) 114.1174 estimate D2E/DX2 ! ! A29 A(9,10,20) 105.2233 estimate D2E/DX2 ! ! A30 A(14,10,20) 103.9767 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.9994 estimate D2E/DX2 ! ! A32 A(3,11,15) 109.2523 estimate D2E/DX2 ! ! A33 A(3,11,16) 109.5214 estimate D2E/DX2 ! ! A34 A(12,11,15) 110.9337 estimate D2E/DX2 ! ! A35 A(12,11,16) 110.5447 estimate D2E/DX2 ! ! A36 A(15,11,16) 106.5177 estimate D2E/DX2 ! ! A37 A(7,12,11) 109.9994 estimate D2E/DX2 ! ! A38 A(7,12,17) 109.2524 estimate D2E/DX2 ! ! A39 A(7,12,18) 109.5214 estimate D2E/DX2 ! ! A40 A(11,12,17) 110.9332 estimate D2E/DX2 ! ! A41 A(11,12,18) 110.5449 estimate D2E/DX2 ! ! A42 A(17,12,18) 106.5179 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4772 estimate D2E/DX2 ! ! A44 A(10,20,21) 109.4806 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1848 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3539 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.538 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3561 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5351 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5364 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.7744 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -121.7955 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 121.6213 estimate D2E/DX2 ! ! D4 D(5,1,3,4) -179.9041 estimate D2E/DX2 ! ! D5 D(5,1,3,9) 59.0748 estimate D2E/DX2 ! ! D6 D(5,1,3,11) -57.5084 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,7) -179.0575 estimate D2E/DX2 ! ! D9 D(3,1,5,6) 179.0581 estimate D2E/DX2 ! ! D10 D(3,1,5,7) 0.0007 estimate D2E/DX2 ! ! D11 D(1,3,9,10) -55.9537 estimate D2E/DX2 ! ! D12 D(1,3,9,13) 71.671 estimate D2E/DX2 ! ! D13 D(1,3,9,19) -172.2572 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -178.7059 estimate D2E/DX2 ! ! D15 D(4,3,9,13) -51.0812 estimate D2E/DX2 ! ! D16 D(4,3,9,19) 64.9906 estimate D2E/DX2 ! ! D17 D(11,3,9,10) 59.3324 estimate D2E/DX2 ! ! D18 D(11,3,9,13) -173.0429 estimate D2E/DX2 ! ! D19 D(11,3,9,19) -56.9711 estimate D2E/DX2 ! ! D20 D(1,3,11,12) 54.7108 estimate D2E/DX2 ! ! D21 D(1,3,11,15) 176.7064 estimate D2E/DX2 ! ! D22 D(1,3,11,16) -66.9759 estimate D2E/DX2 ! ! D23 D(4,3,11,12) 178.6401 estimate D2E/DX2 ! ! D24 D(4,3,11,15) -59.3642 estimate D2E/DX2 ! ! D25 D(4,3,11,16) 56.9534 estimate D2E/DX2 ! ! D26 D(9,3,11,12) -59.5185 estimate D2E/DX2 ! ! D27 D(9,3,11,15) 62.4772 estimate D2E/DX2 ! ! D28 D(9,3,11,16) 178.7949 estimate D2E/DX2 ! ! D29 D(1,5,7,8) 179.903 estimate D2E/DX2 ! ! D30 D(1,5,7,10) -59.0752 estimate D2E/DX2 ! ! D31 D(1,5,7,12) 57.5076 estimate D2E/DX2 ! ! D32 D(6,5,7,8) 0.7739 estimate D2E/DX2 ! ! D33 D(6,5,7,10) 121.7958 estimate D2E/DX2 ! ! D34 D(6,5,7,12) -121.6215 estimate D2E/DX2 ! ! D35 D(5,7,10,9) 55.9514 estimate D2E/DX2 ! ! D36 D(5,7,10,14) -71.6685 estimate D2E/DX2 ! ! D37 D(5,7,10,20) 172.2576 estimate D2E/DX2 ! ! D38 D(8,7,10,9) 178.7041 estimate D2E/DX2 ! ! D39 D(8,7,10,14) 51.0842 estimate D2E/DX2 ! ! D40 D(8,7,10,20) -64.9897 estimate D2E/DX2 ! ! D41 D(12,7,10,9) -59.3348 estimate D2E/DX2 ! ! D42 D(12,7,10,14) 173.0453 estimate D2E/DX2 ! ! D43 D(12,7,10,20) 56.9713 estimate D2E/DX2 ! ! D44 D(5,7,12,11) -54.7107 estimate D2E/DX2 ! ! D45 D(5,7,12,17) -176.7058 estimate D2E/DX2 ! ! D46 D(5,7,12,18) 66.9762 estimate D2E/DX2 ! ! D47 D(8,7,12,11) -178.64 estimate D2E/DX2 ! ! D48 D(8,7,12,17) 59.3648 estimate D2E/DX2 ! ! D49 D(8,7,12,18) -56.9531 estimate D2E/DX2 ! ! D50 D(10,7,12,11) 59.5188 estimate D2E/DX2 ! ! D51 D(10,7,12,17) -62.4764 estimate D2E/DX2 ! ! D52 D(10,7,12,18) -178.7943 estimate D2E/DX2 ! ! D53 D(3,9,10,7) 0.0016 estimate D2E/DX2 ! ! D54 D(3,9,10,14) 126.3071 estimate D2E/DX2 ! ! D55 D(3,9,10,20) -120.3596 estimate D2E/DX2 ! ! D56 D(13,9,10,7) -126.3077 estimate D2E/DX2 ! ! D57 D(13,9,10,14) -0.0022 estimate D2E/DX2 ! ! D58 D(13,9,10,20) 113.3311 estimate D2E/DX2 ! ! D59 D(19,9,10,7) 120.3627 estimate D2E/DX2 ! ! D60 D(19,9,10,14) -113.3318 estimate D2E/DX2 ! ! D61 D(19,9,10,20) 0.0014 estimate D2E/DX2 ! ! D62 D(3,9,19,21) 107.7926 estimate D2E/DX2 ! ! D63 D(10,9,19,21) -11.1989 estimate D2E/DX2 ! ! D64 D(13,9,19,21) -131.4728 estimate D2E/DX2 ! ! D65 D(7,10,20,21) -107.7949 estimate D2E/DX2 ! ! D66 D(9,10,20,21) 11.198 estimate D2E/DX2 ! ! D67 D(14,10,20,21) 131.4708 estimate D2E/DX2 ! ! D68 D(3,11,12,7) 0.0001 estimate D2E/DX2 ! ! D69 D(3,11,12,17) 120.9916 estimate D2E/DX2 ! ! D70 D(3,11,12,18) -121.0749 estimate D2E/DX2 ! ! D71 D(15,11,12,7) -120.9915 estimate D2E/DX2 ! ! D72 D(15,11,12,17) 0.0 estimate D2E/DX2 ! ! D73 D(15,11,12,18) 117.9334 estimate D2E/DX2 ! ! D74 D(16,11,12,7) 121.075 estimate D2E/DX2 ! ! D75 D(16,11,12,17) -117.9335 estimate D2E/DX2 ! ! D76 D(16,11,12,18) 0.0 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4053 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 133.479 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -100.3547 estimate D2E/DX2 ! ! D80 D(10,20,21,19) -18.4046 estimate D2E/DX2 ! ! D81 D(10,20,21,22) -133.4768 estimate D2E/DX2 ! ! D82 D(10,20,21,23) 100.3572 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 2.021370 -0.671021 -0.658813 2 1 0 2.801899 -1.308182 -1.042637 3 6 0 0.793045 -1.302383 -0.029387 4 1 0 0.818475 -2.409170 -0.040424 5 6 0 2.021339 0.671015 -0.658893 6 1 0 2.801832 1.308174 -1.042789 7 6 0 0.792984 1.302391 -0.029524 8 1 0 0.818366 2.409182 -0.040672 9 6 0 -0.417458 -0.778799 -0.850668 10 6 0 -0.417504 0.778666 -0.850727 11 6 0 0.693241 -0.771963 1.424320 12 6 0 0.693207 0.772123 1.424237 13 1 0 -0.455414 -1.231122 -1.860059 14 1 0 -0.455449 1.230854 -1.860177 15 1 0 -0.225600 -1.166677 1.893827 16 1 0 1.539764 -1.159214 2.017117 17 1 0 -0.225656 1.166838 1.893703 18 1 0 1.539713 1.159480 2.016993 19 8 0 -1.675016 -1.157852 -0.251260 20 8 0 -1.675038 1.157749 -0.251331 21 6 0 -2.294870 0.000053 0.335934 22 1 0 -3.349696 0.000029 0.025939 23 1 0 -2.119914 0.000144 1.421036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078202 0.000000 3 C 1.517754 2.249934 0.000000 4 H 2.202390 2.480036 1.107134 0.000000 5 C 1.342036 2.161887 2.408170 3.364064 0.000000 6 H 2.161891 2.616356 3.446334 4.330945 1.078201 7 C 2.408172 3.446336 2.604774 3.711665 1.517761 8 H 3.364070 4.330950 3.711669 4.818352 2.202400 9 C 2.448736 3.268235 1.553692 2.200485 2.843672 10 C 2.843682 3.841396 2.543775 3.513763 2.448743 11 C 2.472561 3.289353 1.550668 2.200365 2.861085 12 C 2.861080 3.854830 2.535067 3.504504 2.472567 13 H 2.809122 3.359197 2.217000 2.514292 3.345927 14 H 3.345898 4.210153 3.365683 4.264289 2.809089 15 H 3.436644 4.220023 2.180552 2.524918 3.865518 16 H 2.762404 3.313196 2.183178 2.513190 3.277603 17 H 3.865513 4.890185 3.291364 4.197486 3.436651 18 H 3.277601 4.128414 3.287241 4.181915 2.762413 19 O 3.750516 4.548807 2.482225 2.797811 4.144148 20 O 4.144137 5.172035 3.491839 4.357178 3.750496 21 C 4.479932 5.439576 3.371204 3.954607 4.479903 22 H 5.455964 6.379294 4.342999 4.814799 5.455936 23 H 4.682571 5.657353 3.505087 4.071215 4.682537 6 7 8 9 10 6 H 0.000000 7 C 2.249935 0.000000 8 H 2.480039 1.107138 0.000000 9 C 3.841379 2.543777 3.513770 0.000000 10 C 3.268240 1.553687 2.200488 1.557465 0.000000 11 C 3.854835 2.535065 3.504503 2.531653 2.968846 12 C 3.289357 1.550665 2.200360 2.968860 2.531636 13 H 4.210179 3.365716 4.264329 1.106755 2.249319 14 H 3.359164 2.216978 2.514291 2.249279 1.106753 15 H 4.890189 3.291366 4.197490 2.778401 3.369535 16 H 4.128419 3.287236 4.181909 3.492796 3.976280 17 H 4.220029 2.180551 2.524917 3.369549 2.778377 18 H 3.313204 2.183176 2.513182 3.976295 3.492783 19 O 5.172037 3.491846 4.357182 1.443753 2.385540 20 O 4.548780 2.482187 2.797771 2.385567 1.443735 21 C 5.439525 3.371125 3.954488 2.353574 2.353488 22 H 6.379241 4.342928 4.814685 3.158011 3.157937 23 H 5.657293 3.504989 4.071062 2.943764 2.943672 11 12 13 14 15 11 C 0.000000 12 C 1.544086 0.000000 13 H 3.509613 4.014838 0.000000 14 H 4.014808 3.509590 2.461976 0.000000 15 H 1.104765 2.196285 3.761466 4.460217 0.000000 16 H 1.103618 2.190486 4.361009 4.972596 1.769680 17 H 2.196279 1.104766 4.460239 3.761452 2.333515 18 H 2.190490 1.103620 4.972629 4.360988 2.922757 19 O 2.926623 3.484333 2.020156 3.127599 2.588877 20 O 3.484299 2.926571 3.127650 2.020180 3.479300 21 C 3.272522 3.272476 3.117976 3.117891 2.840804 22 H 4.347043 4.347003 3.667368 3.667292 3.822327 23 H 2.917191 2.917124 3.879711 3.879620 2.274517 16 17 18 19 20 16 H 0.000000 17 H 2.922748 0.000000 18 H 2.318694 1.769684 0.000000 19 O 3.934507 3.479324 4.566123 0.000000 20 O 4.566084 2.588815 3.934453 2.315601 0.000000 21 C 4.344502 2.840718 4.344451 1.438666 1.438517 22 H 5.405132 3.822252 5.405085 2.054770 2.054671 23 H 3.884928 2.274380 3.884854 2.082177 2.082012 21 22 23 21 C 0.000000 22 H 1.099434 0.000000 23 H 1.099116 1.859747 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 -2.021370 0.671021 -0.658813 2 1 0 -2.801899 1.308182 -1.042637 3 6 0 -0.793045 1.302383 -0.029387 4 1 0 -0.818475 2.409170 -0.040424 5 6 0 -2.021339 -0.671015 -0.658893 6 1 0 -2.801832 -1.308174 -1.042789 7 6 0 -0.792984 -1.302391 -0.029524 8 1 0 -0.818366 -2.409182 -0.040672 9 6 0 0.417458 0.778799 -0.850668 10 6 0 0.417504 -0.778666 -0.850727 11 6 0 -0.693241 0.771963 1.424320 12 6 0 -0.693207 -0.772123 1.424237 13 1 0 0.455414 1.231122 -1.860059 14 1 0 0.455449 -1.230854 -1.860177 15 1 0 0.225600 1.166677 1.893827 16 1 0 -1.539764 1.159214 2.017117 17 1 0 0.225656 -1.166838 1.893703 18 1 0 -1.539713 -1.159480 2.016993 19 8 0 1.675016 1.157852 -0.251260 20 8 0 1.675038 -1.157749 -0.251331 21 6 0 2.294870 -0.000053 0.335934 22 1 0 3.349696 -0.000029 0.025939 23 1 0 2.119914 -0.000144 1.421036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949828 1.1849938 1.0822189 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819835447348 1.268045979480 -1.244976211921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.819835447348 1.268045979480 -1.244976211921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.819835447348 1.268045979480 -1.244976211921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819835447348 1.268045979480 -1.244976211921 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.294821506246 2.472105759633 -1.970298455150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.294821506246 2.472105759633 -1.970298455150 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.498637605202 2.461147269707 -0.055533451003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.498637605202 2.461147269707 -0.055533451003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.498637605202 2.461147269707 -0.055533451003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.498637605202 2.461147269707 -0.055533451003 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.546693358347 4.552671586741 -0.076390358332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.546693358347 4.552671586741 -0.076390358332 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.819776844514 -1.268034520993 -1.245127390012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.819776844514 -1.268034520993 -1.245127390012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.819776844514 -1.268034520993 -1.245127390012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.819776844514 -1.268034520993 -1.245127390012 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -5.294694853025 -2.472090546498 -1.970585693522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -5.294694853025 -2.472090546498 -1.970585693522 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.498522290521 -2.461162228353 -0.055792343484 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.498522290521 -2.461162228353 -0.055792343484 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.498522290521 -2.461162228353 -0.055792343484 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.498522290521 -2.461162228353 -0.055792343484 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.546487301641 -4.552694105099 -0.076859010413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.546487301641 -4.552694105099 -0.076859010413 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.788881556153 1.471716921380 -1.607529619146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.788881556153 1.471716921380 -1.607529619146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.788881556153 1.471716921380 -1.607529619146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.788881556153 1.471716921380 -1.607529619146 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 0.788968508302 -1.471465390174 -1.607641112988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 0.788968508302 -1.471465390174 -1.607641112988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 0.788968508302 -1.471465390174 -1.607641112988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 0.788968508302 -1.471465390174 -1.607641112988 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.310035369808 1.458798735888 2.691574656455 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.310035369808 1.458798735888 2.691574656455 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.310035369808 1.458798735888 2.691574656455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.310035369808 1.458798735888 2.691574656455 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.309971094586 -1.459100929735 2.691417809186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.309971094586 -1.459100929735 2.691417809186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.309971094586 -1.459100929735 2.691417809186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.309971094586 -1.459100929735 2.691417809186 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.860607994066 2.326483515588 -3.515002170145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.860607994066 2.326483515588 -3.515002170145 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.860674173599 -2.325976870148 -3.515225157829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.860674173599 -2.325976870148 -3.515225157829 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.426322473587 2.204700111303 3.578814303928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.426322473587 2.204700111303 3.578814303928 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.909732011150 2.190597057124 3.811798638852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.909732011150 2.190597057124 3.811798638852 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.426428335327 -2.205004165677 3.578579977888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.426428335327 -2.205004165677 3.578579977888 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.909635598276 -2.191099588841 3.811564312811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.909635598276 -2.191099588841 3.811564312811 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.165321766350 2.188023301210 -0.474812657285 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.165321766350 2.188023301210 -0.474812657285 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.165321766350 2.188023301210 -0.474812657285 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.165321766350 2.188023301210 -0.474812657285 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.165363377117 -2.187828421826 -0.474946827841 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.165363377117 -2.187828421826 -0.474946827841 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.165363377117 -2.187828421826 -0.474946827841 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.165363377117 -2.187828421826 -0.474946827841 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.336676087121 -0.000100026840 0.634823189588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.336676087121 -0.000100026840 0.634823189588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.336676087121 -0.000100026840 0.634823189588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.336676087121 -0.000100026840 0.634823189588 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.330008344968 -0.000054656653 0.049017537025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.330008344968 -0.000054656653 0.049017537025 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.006057161818 -0.000271994698 2.685368795835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.006057161818 -0.000271994698 2.685368795835 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1551555305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580179227 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27744 -10.24071 -10.24053 Alpha occ. eigenvalues -- -10.19394 -10.19391 -10.18544 -10.18462 -10.18383 Alpha occ. eigenvalues -- -10.18363 -1.06641 -0.98007 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52513 -0.50801 -0.49500 -0.47925 Alpha occ. eigenvalues -- -0.44840 -0.43077 -0.42886 -0.40657 -0.40356 Alpha occ. eigenvalues -- -0.39713 -0.38517 -0.37264 -0.35265 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30264 -0.30192 -0.26082 -0.25982 Alpha occ. eigenvalues -- -0.23695 Alpha virt. eigenvalues -- 0.01187 0.07741 0.09618 0.10964 0.12296 Alpha virt. eigenvalues -- 0.13059 0.13837 0.14129 0.15495 0.17106 Alpha virt. eigenvalues -- 0.17113 0.17183 0.19826 0.20078 0.21004 Alpha virt. eigenvalues -- 0.21292 0.22476 0.22577 0.24152 0.24393 Alpha virt. eigenvalues -- 0.25306 0.27978 0.31431 0.34449 0.39524 Alpha virt. eigenvalues -- 0.42262 0.48624 0.49999 0.51474 0.53134 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56264 0.59283 0.59887 Alpha virt. eigenvalues -- 0.60438 0.62276 0.63956 0.64071 0.66160 Alpha virt. eigenvalues -- 0.67638 0.67883 0.71030 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79113 0.80530 0.80981 0.82927 0.83013 Alpha virt. eigenvalues -- 0.83961 0.84422 0.85290 0.85982 0.86570 Alpha virt. eigenvalues -- 0.88003 0.89806 0.91348 0.91362 0.93353 Alpha virt. eigenvalues -- 0.93757 0.94217 0.96162 1.03115 1.03666 Alpha virt. eigenvalues -- 1.07412 1.10335 1.11333 1.16163 1.17382 Alpha virt. eigenvalues -- 1.20419 1.22195 1.25960 1.30563 1.33184 Alpha virt. eigenvalues -- 1.37705 1.39374 1.49003 1.49440 1.53757 Alpha virt. eigenvalues -- 1.58190 1.58966 1.63595 1.64073 1.67750 Alpha virt. eigenvalues -- 1.69808 1.71825 1.73111 1.76149 1.77611 Alpha virt. eigenvalues -- 1.79281 1.82331 1.82697 1.86586 1.89721 Alpha virt. eigenvalues -- 1.92392 1.93229 1.96641 1.99088 2.00901 Alpha virt. eigenvalues -- 2.02538 2.04855 2.05065 2.07267 2.10164 Alpha virt. eigenvalues -- 2.11850 2.12483 2.18820 2.19878 2.20288 Alpha virt. eigenvalues -- 2.23603 2.25162 2.30646 2.35090 2.37169 Alpha virt. eigenvalues -- 2.38500 2.40637 2.42835 2.43778 2.44732 Alpha virt. eigenvalues -- 2.47313 2.53457 2.57494 2.60876 2.66176 Alpha virt. eigenvalues -- 2.66700 2.69713 2.69739 2.73107 2.77433 Alpha virt. eigenvalues -- 2.78665 2.82353 2.87198 2.89517 2.91324 Alpha virt. eigenvalues -- 2.99839 3.15208 3.99752 4.17108 4.18455 Alpha virt. eigenvalues -- 4.26443 4.28146 4.41678 4.42835 4.55715 Alpha virt. eigenvalues -- 4.56503 4.70952 5.02856 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27744 -10.24071 -10.24053 1 1 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 2 2S -0.00004 0.00014 -0.00008 -0.00022 -0.00019 3 2PX -0.00001 0.00003 -0.00001 -0.00007 -0.00009 4 2PY -0.00002 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00058 -0.00098 0.00017 0.00057 -0.00049 7 3PX 0.00034 -0.00054 0.00030 0.00022 -0.00003 8 3PY -0.00027 0.00011 -0.00027 0.00009 0.00075 9 3PZ 0.00013 -0.00014 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00001 0.00007 -0.00003 -0.00011 -0.00011 13 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00000 -0.00001 0.00002 -0.00005 -0.00007 15 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00003 16 2 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 17 2S 0.00012 -0.00013 0.00016 -0.00001 -0.00013 18 3 C 1S 0.00000 0.00001 0.00006 0.00128 0.00124 19 2S 0.00001 0.00005 0.00022 -0.00022 -0.00062 20 2PX 0.00000 0.00006 0.00000 -0.00007 0.00024 21 2PY 0.00001 -0.00001 -0.00004 0.00006 0.00006 22 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 23 3S -0.00033 0.00039 -0.00141 0.00322 0.00740 24 3PX -0.00002 -0.00033 -0.00033 0.00176 0.00267 25 3PY 0.00015 -0.00015 0.00080 -0.00062 -0.00254 26 3PZ -0.00015 -0.00021 -0.00060 -0.00052 -0.00021 27 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 28 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00024 29 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 30 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00006 31 4XZ -0.00002 0.00001 -0.00004 0.00006 0.00007 32 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00002 33 4 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 34 2S -0.00002 0.00003 -0.00023 0.00015 0.00026 35 5 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 36 2S 0.00014 0.00001 -0.00008 -0.00022 0.00019 37 2PX 0.00003 0.00000 -0.00001 -0.00007 0.00009 38 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 39 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 40 3S -0.00112 0.00020 0.00017 0.00056 0.00050 41 3PX -0.00063 0.00013 0.00030 0.00022 0.00003 42 3PY -0.00020 0.00022 0.00027 -0.00011 0.00075 43 3PZ -0.00018 0.00007 0.00013 0.00006 0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 46 4ZZ 0.00007 0.00002 -0.00003 -0.00011 0.00011 47 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 48 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 49 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 50 6 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 51 2S -0.00016 0.00007 0.00016 -0.00001 0.00013 52 7 C 1S 0.00001 0.00000 0.00006 0.00130 -0.00121 53 2S 0.00004 0.00002 0.00022 -0.00023 0.00062 54 2PX 0.00005 0.00002 0.00000 -0.00007 -0.00024 55 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00006 56 2PZ 0.00002 0.00000 0.00002 -0.00001 0.00026 57 3S 0.00049 -0.00017 -0.00141 0.00340 -0.00732 58 3PX -0.00030 -0.00013 -0.00033 0.00183 -0.00263 59 3PY 0.00020 -0.00008 -0.00080 0.00068 -0.00253 60 3PZ -0.00015 -0.00022 -0.00060 -0.00052 0.00020 61 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 62 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 63 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 64 4XY -0.00003 -0.00001 -0.00003 0.00001 -0.00006 65 4XZ 0.00001 -0.00001 -0.00004 0.00006 -0.00006 66 4YZ 0.00001 -0.00001 -0.00003 0.00004 -0.00001 67 8 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 68 2S 0.00004 -0.00001 -0.00023 0.00015 -0.00026 69 9 C 1S -0.00001 0.00000 -0.00018 0.69393 0.71081 70 2S 0.00001 0.00017 -0.00041 0.03459 0.03695 71 2PX -0.00009 0.00029 -0.00003 0.00036 0.00027 72 2PY -0.00003 0.00012 0.00015 -0.00010 0.00002 73 2PZ -0.00004 0.00012 -0.00002 0.00041 0.00054 74 3S 0.00065 -0.00193 0.00131 -0.01026 -0.02679 75 3PX 0.00064 -0.00122 0.00064 0.00027 0.00017 76 3PY -0.00001 -0.00044 -0.00045 -0.00078 0.00519 77 3PZ 0.00029 -0.00040 0.00087 -0.00152 -0.00541 78 4XX -0.00008 0.00022 0.00007 -0.00608 -0.00595 79 4YY -0.00007 0.00007 -0.00008 -0.00633 -0.00584 80 4ZZ -0.00002 0.00006 -0.00006 -0.00600 -0.00573 81 4XY -0.00001 0.00010 -0.00003 0.00005 -0.00001 82 4XZ -0.00003 0.00010 0.00013 0.00005 0.00002 83 4YZ 0.00000 0.00006 -0.00001 -0.00012 0.00002 84 10 C 1S 0.00000 0.00000 -0.00018 0.71043 -0.69432 85 2S 0.00016 0.00008 -0.00041 0.03545 -0.03613 86 2PX 0.00030 0.00002 -0.00003 0.00037 -0.00026 87 2PY -0.00012 -0.00002 -0.00015 0.00010 0.00002 88 2PZ 0.00013 0.00001 -0.00002 0.00043 -0.00053 89 3S -0.00203 -0.00007 0.00131 -0.01089 0.02654 90 3PX -0.00136 0.00017 0.00064 0.00028 -0.00017 91 3PY 0.00041 0.00016 0.00045 0.00066 0.00520 92 3PZ -0.00047 0.00013 0.00087 -0.00165 0.00537 93 4XX 0.00023 0.00000 0.00007 -0.00622 0.00581 94 4YY 0.00009 -0.00004 -0.00008 -0.00646 0.00569 95 4ZZ 0.00006 0.00000 -0.00006 -0.00614 0.00559 96 4XY -0.00009 -0.00003 0.00003 -0.00005 -0.00001 97 4XZ 0.00010 0.00001 0.00013 0.00005 -0.00002 98 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00002 99 11 C 1S -0.00002 -0.00001 -0.00006 -0.00010 -0.00017 100 2S -0.00005 -0.00004 -0.00014 -0.00020 -0.00046 101 2PX -0.00004 0.00004 -0.00011 -0.00012 -0.00014 102 2PY 0.00002 0.00002 0.00005 0.00005 -0.00005 103 2PZ 0.00002 -0.00004 0.00000 0.00015 0.00027 104 3S 0.00037 0.00021 0.00111 0.00005 0.00067 105 3PX 0.00022 -0.00006 0.00034 0.00051 0.00153 106 3PY -0.00008 0.00010 0.00011 -0.00015 -0.00105 107 3PZ -0.00023 0.00011 -0.00055 -0.00020 -0.00027 108 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 109 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 110 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 111 4XY -0.00001 0.00001 0.00005 -0.00002 -0.00009 112 4XZ 0.00001 -0.00003 0.00002 -0.00005 -0.00006 113 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 114 12 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 115 2S -0.00002 -0.00006 -0.00014 -0.00021 0.00045 116 2PX 0.00005 -0.00002 -0.00011 -0.00012 0.00013 117 2PY -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 118 2PZ -0.00004 0.00001 0.00000 0.00015 -0.00027 119 3S 0.00007 0.00041 0.00111 0.00006 -0.00066 120 3PX -0.00013 0.00018 0.00034 0.00055 -0.00152 121 3PY -0.00012 0.00004 -0.00011 0.00017 -0.00105 122 3PZ 0.00018 -0.00018 -0.00055 -0.00021 0.00026 123 4XX 0.00002 -0.00003 -0.00009 -0.00007 0.00011 124 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 125 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 126 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 127 4XZ -0.00003 0.00000 0.00002 -0.00005 0.00006 128 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 129 13 H 1S -0.00002 0.00011 0.00004 -0.00019 0.00010 130 2S 0.00005 0.00007 0.00020 0.00146 0.00076 131 14 H 1S 0.00011 0.00002 0.00004 -0.00019 -0.00011 132 2S 0.00005 0.00007 0.00020 0.00148 -0.00073 133 15 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 134 2S -0.00002 -0.00020 -0.00021 -0.00038 -0.00046 135 16 H 1S 0.00002 -0.00003 0.00000 0.00002 0.00008 136 2S 0.00012 -0.00009 0.00018 0.00046 0.00094 137 17 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 138 2S -0.00018 -0.00009 -0.00021 -0.00039 0.00045 139 18 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 140 2S -0.00013 0.00008 0.00018 0.00048 -0.00093 141 19 O 1S -0.17716 0.97678 -0.00010 -0.00007 -0.00019 142 2S -0.00454 0.02531 -0.00013 -0.00015 -0.00071 143 2PX 0.00006 -0.00030 -0.00009 0.00008 0.00006 144 2PY 0.00016 -0.00079 0.00002 0.00000 0.00002 145 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00240 0.01287 0.00191 0.00135 0.00589 147 3PX 0.00017 -0.00035 0.00062 -0.00063 -0.00169 148 3PY -0.00004 -0.00044 0.00000 0.00030 -0.00068 149 3PZ 0.00003 -0.00011 0.00039 -0.00031 -0.00015 150 4XX 0.00149 -0.00809 -0.00024 -0.00036 -0.00052 151 4YY 0.00143 -0.00815 -0.00052 -0.00006 -0.00051 152 4ZZ 0.00148 -0.00807 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00001 0.00016 -0.00007 -0.00007 154 4XZ -0.00002 -0.00004 -0.00016 -0.00021 -0.00027 155 4YZ -0.00001 0.00003 0.00021 -0.00002 -0.00009 156 20 O 1S 0.97677 0.17716 -0.00010 -0.00008 0.00019 157 2S 0.02529 0.00464 -0.00013 -0.00016 0.00071 158 2PX -0.00030 -0.00005 -0.00009 0.00008 -0.00006 159 2PY 0.00079 0.00013 -0.00002 0.00000 0.00002 160 2PZ 0.00005 0.00002 -0.00006 0.00005 0.00000 161 3S 0.01289 0.00228 0.00191 0.00149 -0.00586 162 3PX -0.00039 0.00003 0.00062 -0.00067 0.00167 163 3PY 0.00039 0.00019 0.00000 -0.00029 -0.00068 164 3PZ -0.00011 -0.00001 0.00039 -0.00031 0.00014 165 4XX -0.00810 -0.00145 -0.00024 -0.00037 0.00051 166 4YY -0.00814 -0.00152 -0.00052 -0.00007 0.00050 167 4ZZ -0.00808 -0.00145 -0.00009 -0.00022 0.00046 168 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 169 4XZ -0.00003 -0.00003 -0.00016 -0.00021 0.00027 170 4YZ -0.00003 0.00000 -0.00021 0.00003 -0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00019 0.00027 0.04859 -0.00066 -0.00001 173 2PX -0.00010 -0.00014 -0.00073 0.00005 0.00000 174 2PY -0.00033 0.00023 0.00000 0.00000 -0.00017 175 2PZ -0.00011 -0.00016 -0.00049 -0.00005 0.00000 176 3S -0.00167 -0.00241 -0.01443 0.00258 0.00003 177 3PX 0.00031 0.00045 0.00109 -0.00150 -0.00002 178 3PY 0.00091 -0.00063 0.00000 0.00000 0.00002 179 3PZ 0.00038 0.00055 0.00011 -0.00037 0.00000 180 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 181 4YY 0.00024 0.00034 -0.00875 -0.00006 0.00000 182 4ZZ 0.00007 0.00010 -0.00872 -0.00012 0.00000 183 4XY 0.00012 -0.00008 0.00000 0.00000 0.00002 184 4XZ 0.00006 0.00008 -0.00002 0.00020 0.00000 185 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00003 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4ZZ -0.00165 111 4XY 0.00691 112 4XZ 0.00981 113 4YZ 0.00721 114 12 C 1S 1.99223 115 2S 0.67978 116 2PX 0.72121 117 2PY 0.68695 118 2PZ 0.68536 119 3S 0.59802 120 3PX 0.34393 121 3PY 0.26667 122 3PZ 0.27943 123 4XX 0.00531 124 4YY -0.00238 125 4ZZ -0.00165 126 4XY 0.00691 127 4XZ 0.00981 128 4YZ 0.00721 129 13 H 1S 0.53415 130 2S 0.32282 131 14 H 1S 0.53415 132 2S 0.32282 133 15 H 1S 0.52739 134 2S 0.32442 135 16 H 1S 0.52873 136 2S 0.33077 137 17 H 1S 0.52739 138 2S 0.32442 139 18 H 1S 0.52873 140 2S 0.33077 141 19 O 1S 1.99238 142 2S 0.89467 143 2PX 0.89264 144 2PY 0.95051 145 2PZ 1.05849 146 3S 1.02986 147 3PX 0.49958 148 3PY 0.56960 149 3PZ 0.62493 150 4XX 0.00430 151 4YY -0.00294 152 4ZZ -0.01010 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89466 158 2PX 0.89266 159 2PY 0.95055 160 2PZ 1.05849 161 3S 1.02981 162 3PX 0.49956 163 3PY 0.56959 164 3PZ 0.62489 165 4XX 0.00431 166 4YY -0.00294 167 4ZZ -0.01010 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99201 172 2S 0.71124 173 2PX 0.71537 174 2PY 0.52809 175 2PZ 0.72114 176 3S 0.46333 177 3PX 0.24085 178 3PY 0.11146 179 3PZ 0.23815 180 4XX 0.01224 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01750 184 4XZ 0.00729 185 4YZ 0.01893 186 22 H 1S 0.53887 187 2S 0.31197 188 23 H 1S 0.54213 189 2S 0.32910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984001 0.367382 0.343026 -0.033899 0.652727 -0.047090 2 H 0.367382 0.592865 -0.044057 -0.006157 -0.047090 -0.006089 3 C 0.343026 -0.044057 5.068130 0.369557 -0.049418 0.005332 4 H -0.033899 -0.006157 0.369557 0.608518 0.006465 -0.000115 5 C 0.652727 -0.047090 -0.049418 0.006465 4.983994 0.367382 6 H -0.047090 -0.006089 0.005332 -0.000115 0.367382 0.592864 7 C -0.049416 0.005332 0.008576 -0.000038 0.343033 -0.044057 8 H 0.006465 -0.000115 -0.000038 0.000001 -0.033898 -0.006157 9 C -0.036288 0.002529 0.344494 -0.035570 -0.016840 -0.000006 10 C -0.016840 -0.000006 -0.046599 0.005107 -0.036290 0.002529 11 C -0.027271 0.003722 0.345127 -0.040293 -0.034145 -0.000178 12 C -0.034145 -0.000178 -0.039873 0.005118 -0.027270 0.003722 13 H 0.001916 0.000256 -0.057206 -0.004833 0.001162 0.000006 14 H 0.001163 0.000006 0.003152 -0.000130 0.001917 0.000256 15 H 0.005231 -0.000204 -0.033165 -0.001191 0.000925 0.000021 16 H -0.004724 0.000541 -0.030143 -0.002432 0.002037 -0.000009 17 H 0.000925 0.000021 0.001512 -0.000133 0.005231 -0.000204 18 H 0.002037 -0.000009 0.001718 -0.000147 -0.004724 0.000541 19 O 0.002650 -0.000059 -0.046760 0.000921 0.000859 0.000003 20 O 0.000859 0.000003 -0.001104 -0.000068 0.002650 -0.000059 21 C -0.000137 0.000001 0.000738 -0.000360 -0.000136 0.000001 22 H 0.000015 0.000000 -0.000398 -0.000002 0.000015 0.000000 23 H -0.000113 0.000001 0.002589 0.000075 -0.000113 0.000001 7 8 9 10 11 12 1 C -0.049416 0.006465 -0.036288 -0.016840 -0.027271 -0.034145 2 H 0.005332 -0.000115 0.002529 -0.000006 0.003722 -0.000178 3 C 0.008576 -0.000038 0.344494 -0.046599 0.345127 -0.039873 4 H -0.000038 0.000001 -0.035570 0.005107 -0.040293 0.005118 5 C 0.343033 -0.033898 -0.016840 -0.036290 -0.034145 -0.027270 6 H -0.044057 -0.006157 -0.000006 0.002529 -0.000178 0.003722 7 C 5.068112 0.369557 -0.046596 0.344503 -0.039875 0.345128 8 H 0.369557 0.608519 0.005107 -0.035570 0.005118 -0.040294 9 C -0.046596 0.005107 4.901027 0.326162 -0.025019 -0.024048 10 C 0.344503 -0.035570 0.326162 4.901038 -0.024047 -0.025022 11 C -0.039875 0.005118 -0.025019 -0.024047 5.092601 0.356055 12 C 0.345128 -0.040294 -0.024048 -0.025022 0.356055 5.092604 13 H 0.003152 -0.000130 0.374896 -0.034092 0.005568 0.000035 14 H -0.057205 -0.004834 -0.034095 0.374891 0.000035 0.005569 15 H 0.001512 -0.000133 -0.010026 0.002705 0.360281 -0.034269 16 H 0.001718 -0.000147 0.004392 0.000180 0.368133 -0.031215 17 H -0.033165 -0.001191 0.002705 -0.010028 -0.034271 0.360281 18 H -0.030143 -0.002432 0.000180 0.004392 -0.031214 0.368134 19 O -0.001104 -0.000068 0.219205 -0.031234 -0.002154 0.000943 20 O -0.046765 0.000921 -0.031232 0.219221 0.000943 -0.002153 21 C 0.000739 -0.000361 -0.053673 -0.053683 0.000535 0.000534 22 H -0.000398 -0.000002 0.002730 0.002731 0.000144 0.000144 23 H 0.002590 0.000075 0.002408 0.002409 -0.000996 -0.000996 13 14 15 16 17 18 1 C 0.001916 0.001163 0.005231 -0.004724 0.000925 0.002037 2 H 0.000256 0.000006 -0.000204 0.000541 0.000021 -0.000009 3 C -0.057206 0.003152 -0.033165 -0.030143 0.001512 0.001718 4 H -0.004833 -0.000130 -0.001191 -0.002432 -0.000133 -0.000147 5 C 0.001162 0.001917 0.000925 0.002037 0.005231 -0.004724 6 H 0.000006 0.000256 0.000021 -0.000009 -0.000204 0.000541 7 C 0.003152 -0.057205 0.001512 0.001718 -0.033165 -0.030143 8 H -0.000130 -0.004834 -0.000133 -0.000147 -0.001191 -0.002432 9 C 0.374896 -0.034095 -0.010026 0.004392 0.002705 0.000180 10 C -0.034092 0.374891 0.002705 0.000180 -0.010028 0.004392 11 C 0.005568 0.000035 0.360281 0.368133 -0.034271 -0.031214 12 C 0.000035 0.005569 -0.034269 -0.031215 0.360281 0.368134 13 H 0.607886 -0.005354 0.000241 -0.000132 -0.000033 0.000008 14 H -0.005354 0.607893 -0.000033 0.000008 0.000241 -0.000132 15 H 0.000241 -0.000033 0.592670 -0.035488 -0.010892 0.004334 16 H -0.000132 0.000008 -0.035488 0.593589 0.004334 -0.011335 17 H -0.000033 0.000241 -0.010892 0.004334 0.592677 -0.035488 18 H 0.000008 -0.000132 0.004334 -0.011335 -0.035488 0.593587 19 O -0.044321 0.002535 0.010309 0.000185 -0.000407 -0.000019 20 O 0.002535 -0.044320 -0.000407 -0.000019 0.010309 0.000185 21 C 0.005781 0.005781 -0.000876 0.000028 -0.000878 0.000027 22 H 0.000198 0.000198 0.000142 -0.000002 0.000142 -0.000002 23 H -0.000563 -0.000563 0.000130 0.000003 0.000130 0.000003 19 20 21 22 23 1 C 0.002650 0.000859 -0.000137 0.000015 -0.000113 2 H -0.000059 0.000003 0.000001 0.000000 0.000001 3 C -0.046760 -0.001104 0.000738 -0.000398 0.002589 4 H 0.000921 -0.000068 -0.000360 -0.000002 0.000075 5 C 0.000859 0.002650 -0.000136 0.000015 -0.000113 6 H 0.000003 -0.000059 0.000001 0.000000 0.000001 7 C -0.001104 -0.046765 0.000739 -0.000398 0.002590 8 H -0.000068 0.000921 -0.000361 -0.000002 0.000075 9 C 0.219205 -0.031232 -0.053673 0.002730 0.002408 10 C -0.031234 0.219221 -0.053683 0.002731 0.002409 11 C -0.002154 0.000943 0.000535 0.000144 -0.000996 12 C 0.000943 -0.002153 0.000534 0.000144 -0.000996 13 H -0.044321 0.002535 0.005781 0.000198 -0.000563 14 H 0.002535 -0.044320 0.005781 0.000198 -0.000563 15 H 0.010309 -0.000407 -0.000876 0.000142 0.000130 16 H 0.000185 -0.000019 0.000028 -0.000002 0.000003 17 H -0.000407 0.010309 -0.000878 0.000142 0.000130 18 H -0.000019 0.000185 0.000027 -0.000002 0.000003 19 O 8.286479 -0.046018 0.254716 -0.034352 -0.052583 20 O -0.046018 8.286414 0.254746 -0.034361 -0.052602 21 C 0.254716 0.254746 4.660958 0.371780 0.347686 22 H -0.034352 -0.034361 0.371780 0.604643 -0.062524 23 H -0.052583 -0.052602 0.347686 -0.062524 0.684183 Mulliken charges: 1 1 C -0.118472 2 H 0.131308 3 C -0.145191 4 H 0.129609 5 C -0.118471 6 H 0.131308 7 C -0.145190 8 H 0.129609 9 C 0.127557 10 C 0.127543 11 C -0.278798 12 C -0.278801 13 H 0.143024 14 H 0.143023 15 H 0.148186 16 H 0.140498 17 H 0.148183 18 H 0.140498 19 O -0.519727 20 O -0.519676 21 C 0.206054 22 H 0.149156 23 H 0.128770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012836 3 C -0.015581 5 C 0.012837 7 C -0.015581 9 C 0.270582 10 C 0.270566 11 C 0.009885 12 C 0.009879 19 O -0.519727 20 O -0.519676 21 C 0.483980 Electronic spatial extent (au): = 1324.5876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3611 Y= -0.0003 Z= 0.1171 Tot= 1.3661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5382 YY= -66.7332 ZZ= -63.3275 XY= -0.0010 XZ= 2.0279 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3281 YY= -1.8669 ZZ= 1.5388 XY= -0.0010 XZ= 2.0279 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3045 YYY= -0.0003 ZZZ= -2.6999 XYY= -9.5728 XXY= -0.0015 XXZ= 1.7800 XZZ= 6.5525 YZZ= -0.0001 YYZ= -2.7105 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7128 YYYY= -450.9196 ZZZZ= -383.4803 XXXY= -0.0049 XXXZ= 15.5508 YYYX= -0.0023 YYYZ= -0.0001 ZZZX= -8.5286 ZZZY= 0.0003 XXYY= -233.9704 XXZZ= -209.3881 YYZZ= -136.5637 XXYZ= -0.0002 YYXZ= 4.0901 ZZXY= 0.0006 N-N= 6.751551555305D+02 E-N=-2.515475614613D+03 KE= 4.958043030607D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026795 2 O -19.147623 29.026782 3 O -10.277435 15.889688 4 O -10.240713 15.887566 5 O -10.240534 15.896267 6 O -10.193942 15.895408 7 O -10.193914 15.886188 8 O -10.185445 15.874845 9 O -10.184618 15.888812 10 O -10.183829 15.882918 11 O -10.183634 15.889397 12 O -1.066412 2.259678 13 O -0.980067 2.722333 14 O -0.861555 1.371666 15 O -0.749167 1.541849 16 O -0.748123 1.508513 17 O -0.740329 1.544485 18 O -0.638084 1.724126 19 O -0.614204 1.554749 20 O -0.590732 1.503494 21 O -0.586748 1.470872 22 O -0.525135 0.984697 23 O -0.508014 1.065284 24 O -0.495003 1.515982 25 O -0.479254 1.456261 26 O -0.448403 1.108424 27 O -0.430768 1.554713 28 O -0.428864 1.402020 29 O -0.406566 1.371390 30 O -0.403559 1.311157 31 O -0.397128 1.177222 32 O -0.385167 1.203722 33 O -0.372637 1.538993 34 O -0.352650 1.601504 35 O -0.329305 2.136268 36 O -0.321980 1.645214 37 O -0.302645 1.509589 38 O -0.301917 1.546075 39 O -0.260824 1.627003 40 O -0.259823 2.131527 41 O -0.236954 1.768677 42 V 0.011870 1.423218 43 V 0.077414 0.945484 44 V 0.096183 1.103807 45 V 0.109642 1.075195 46 V 0.122962 1.952098 47 V 0.130587 1.239209 48 V 0.138372 1.343286 49 V 0.141293 1.025234 50 V 0.154950 1.156563 51 V 0.171057 1.260747 52 V 0.171126 1.661234 53 V 0.171828 1.353676 54 V 0.198260 2.055422 55 V 0.200778 1.223621 56 V 0.210042 1.423013 57 V 0.212922 1.702277 58 V 0.224763 1.707668 59 V 0.225772 1.204563 60 V 0.241517 1.600404 61 V 0.243927 1.642348 62 V 0.253058 1.648843 63 V 0.279781 1.702450 64 V 0.314312 2.572110 65 V 0.344486 1.867371 66 V 0.395236 2.122609 67 V 0.422618 2.117231 68 V 0.486239 1.664451 69 V 0.499992 1.951948 70 V 0.514744 1.786898 71 V 0.531337 1.877726 72 V 0.548078 2.567930 73 V 0.556626 2.002665 74 V 0.562642 2.261496 75 V 0.592832 2.311821 76 V 0.598875 2.405677 77 V 0.604377 2.359990 78 V 0.622764 2.207198 79 V 0.639562 2.526241 80 V 0.640707 2.277408 81 V 0.661599 2.342190 82 V 0.676381 2.523026 83 V 0.678832 2.650277 84 V 0.710297 2.396089 85 V 0.712863 2.251998 86 V 0.768169 2.261208 87 V 0.791134 2.057871 88 V 0.805301 2.667989 89 V 0.809812 2.235147 90 V 0.829265 2.505231 91 V 0.830132 2.670457 92 V 0.839612 2.728975 93 V 0.844223 2.729037 94 V 0.852903 2.491886 95 V 0.859824 2.571931 96 V 0.865704 2.696843 97 V 0.880028 2.625980 98 V 0.898057 2.562483 99 V 0.913477 2.659965 100 V 0.913620 2.391599 101 V 0.933526 2.692418 102 V 0.937570 2.786228 103 V 0.942170 2.781101 104 V 0.961624 2.412459 105 V 1.031148 2.556024 106 V 1.036661 2.761643 107 V 1.074123 2.327739 108 V 1.103348 2.818045 109 V 1.113328 3.133246 110 V 1.161632 2.395365 111 V 1.173817 2.571215 112 V 1.204189 2.572944 113 V 1.221952 2.318262 114 V 1.259598 2.509755 115 V 1.305630 2.580045 116 V 1.331845 2.540130 117 V 1.377052 2.968771 118 V 1.393743 2.869985 119 V 1.490026 2.675587 120 V 1.494402 2.633200 121 V 1.537572 2.718482 122 V 1.581897 2.733807 123 V 1.589665 2.703035 124 V 1.635951 2.843309 125 V 1.640725 2.938611 126 V 1.677500 2.901082 127 V 1.698081 2.990728 128 V 1.718249 3.021972 129 V 1.731111 2.965942 130 V 1.761485 3.076740 131 V 1.776106 3.023452 132 V 1.792805 3.069937 133 V 1.823310 3.323255 134 V 1.826972 3.009146 135 V 1.865857 3.321879 136 V 1.897207 3.230412 137 V 1.923918 3.305966 138 V 1.932290 3.385217 139 V 1.966406 3.814008 140 V 1.990876 3.477615 141 V 2.009015 3.688783 142 V 2.025377 3.448914 143 V 2.048551 3.456124 144 V 2.050647 3.711789 145 V 2.072671 3.502853 146 V 2.101644 3.515697 147 V 2.118502 3.565936 148 V 2.124827 3.541115 149 V 2.188196 3.444044 150 V 2.198777 3.723225 151 V 2.202877 3.986630 152 V 2.236026 3.746540 153 V 2.251621 3.643765 154 V 2.306458 3.762330 155 V 2.350897 3.728485 156 V 2.371692 3.811150 157 V 2.384999 3.778413 158 V 2.406373 3.738110 159 V 2.428346 3.970103 160 V 2.437780 3.883848 161 V 2.447316 3.881491 162 V 2.473128 3.927664 163 V 2.534572 3.958965 164 V 2.574938 4.025763 165 V 2.608757 4.255922 166 V 2.661756 4.188052 167 V 2.666996 4.142660 168 V 2.697129 4.224221 169 V 2.697389 4.170182 170 V 2.731068 4.242252 171 V 2.774335 4.458422 172 V 2.786652 4.314775 173 V 2.823533 4.367862 174 V 2.871978 4.586204 175 V 2.895172 4.661466 176 V 2.913239 4.624129 177 V 2.998393 4.599830 178 V 3.152079 5.081269 179 V 3.997519 10.766028 180 V 4.171083 10.159271 181 V 4.184554 10.552523 182 V 4.264427 10.283058 183 V 4.281464 10.292049 184 V 4.416782 10.680853 185 V 4.428350 10.553590 186 V 4.557146 10.557170 187 V 4.565033 10.641770 188 V 4.709515 11.103181 189 V 5.028555 12.111975 Total kinetic energy from orbitals= 4.958043030607D+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 -0.004531198 0.001271267 0.002548435 2 1 0.006937491 0.000392779 -0.003520219 3 6 0.002741270 -0.001814257 -0.004870994 4 1 -0.000208152 0.008646631 -0.001007355 5 6 -0.004535101 -0.001269940 0.002552038 6 1 0.006938546 -0.000392737 -0.003520433 7 6 0.002744788 0.001814778 -0.004871289 8 1 -0.000207927 -0.008649025 -0.001007386 9 6 -0.012793546 -0.007481458 0.002822352 10 6 -0.012769531 0.007481991 0.002804558 11 6 -0.003349137 -0.007587273 0.007603016 12 6 -0.003348808 0.007587115 0.007604368 13 1 0.006805977 0.006254247 0.006215489 14 1 0.006800767 -0.006247716 0.006217000 15 1 0.005277236 0.001206716 -0.002927769 16 1 -0.004002495 0.000784184 -0.004255174 17 1 0.005278701 -0.001205825 -0.002927380 18 1 -0.004003749 -0.000785605 -0.004255349 19 8 -0.003254877 0.013120267 0.004426636 20 8 -0.003233700 -0.013073267 0.004392956 21 6 0.018882137 -0.000039292 -0.023520392 22 1 0.001363461 -0.000003206 0.009516324 23 1 -0.007532156 -0.000010374 -0.000019430 ------------------------------------------------------------------- Cartesian Forces: Max 0.023520392 RMS 0.006552300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013122437 RMS 0.003035627 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05166 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07851 0.07851 0.08376 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10367 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20784 0.23750 0.24153 Eigenvalues --- 0.25435 0.25789 0.27151 0.27717 0.27807 Eigenvalues --- 0.29934 0.32905 0.32905 0.32946 0.32946 Eigenvalues --- 0.33161 0.33161 0.33285 0.33285 0.33745 Eigenvalues --- 0.33780 0.36141 0.36212 0.36213 0.36261 Eigenvalues --- 0.39156 0.39358 0.50944 RFO step: Lambda=-7.82062068D-03 EMin= 3.62585712D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02392131 RMS(Int)= 0.00060904 Iteration 2 RMS(Cart)= 0.00054974 RMS(Int)= 0.00029770 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03751 0.00604 0.00000 0.01634 0.01634 2.05384 R2 2.86814 0.00117 0.00000 0.00194 0.00189 2.87003 R3 2.53608 -0.00450 0.00000 -0.01017 -0.01028 2.52580 R4 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R5 2.93605 -0.00186 0.00000 -0.00676 -0.00664 2.92941 R6 2.93034 -0.00014 0.00000 0.00131 0.00123 2.93156 R7 2.03750 0.00604 0.00000 0.01634 0.01634 2.05384 R8 2.86815 0.00117 0.00000 0.00193 0.00188 2.87003 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93604 -0.00185 0.00000 -0.00675 -0.00663 2.92941 R11 2.93033 -0.00014 0.00000 0.00131 0.00123 2.93157 R12 2.94318 -0.00461 0.00000 -0.01538 -0.01521 2.92798 R13 2.09146 -0.00846 0.00000 -0.02508 -0.02508 2.06639 R14 2.72830 -0.00479 0.00000 -0.01171 -0.01176 2.71654 R15 2.09146 -0.00846 0.00000 -0.02507 -0.02507 2.06639 R16 2.72826 -0.00479 0.00000 -0.01170 -0.01174 2.71652 R17 2.91790 0.00365 0.00000 0.01774 0.01750 2.93540 R18 2.08770 -0.00606 0.00000 -0.01786 -0.01786 2.06984 R19 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R20 2.08770 -0.00606 0.00000 -0.01787 -0.01787 2.06984 R21 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R22 2.71868 -0.01312 0.00000 -0.03329 -0.03316 2.68553 R23 2.71840 -0.01306 0.00000 -0.03311 -0.03297 2.68543 R24 2.07763 -0.00399 0.00000 -0.01156 -0.01156 2.06607 R25 2.07703 -0.00122 0.00000 -0.00353 -0.00353 2.07350 A1 2.08022 0.00509 0.00000 0.03278 0.03280 2.11302 A2 2.20302 -0.00491 0.00000 -0.02687 -0.02685 2.17618 A3 1.99983 -0.00017 0.00000 -0.00584 -0.00590 1.99393 A4 1.97483 -0.00102 0.00000 -0.01288 -0.01285 1.96198 A5 1.84537 0.00091 0.00000 0.01535 0.01537 1.86075 A6 1.87400 0.00148 0.00000 0.01236 0.01238 1.88638 A7 1.92785 -0.00022 0.00000 -0.01009 -0.01013 1.91772 A8 1.93133 -0.00012 0.00000 0.00323 0.00313 1.93446 A9 1.90724 -0.00099 0.00000 -0.00708 -0.00710 1.90013 A10 2.20303 -0.00491 0.00000 -0.02687 -0.02685 2.17619 A11 1.99982 -0.00017 0.00000 -0.00584 -0.00590 1.99392 A12 2.08022 0.00509 0.00000 0.03278 0.03281 2.11302 A13 1.97483 -0.00102 0.00000 -0.01288 -0.01285 1.96198 A14 1.84538 0.00091 0.00000 0.01535 0.01537 1.86075 A15 1.87400 0.00148 0.00000 0.01235 0.01238 1.88638 A16 1.92785 -0.00022 0.00000 -0.01009 -0.01013 1.91772 A17 1.93133 -0.00012 0.00000 0.00324 0.00313 1.93446 A18 1.90723 -0.00099 0.00000 -0.00707 -0.00709 1.90013 A19 1.91456 0.00026 0.00000 -0.00346 -0.00360 1.91096 A20 1.95098 -0.00290 0.00000 -0.03691 -0.03833 1.91265 A21 1.95056 0.00338 0.00000 0.03625 0.03615 1.98670 A22 1.99178 -0.00100 0.00000 -0.03070 -0.03183 1.95995 A23 1.83645 -0.00157 0.00000 -0.00049 -0.00066 1.83579 A24 1.81468 0.00219 0.00000 0.04211 0.04279 1.85747 A25 1.91457 0.00026 0.00000 -0.00346 -0.00360 1.91097 A26 1.95096 -0.00290 0.00000 -0.03689 -0.03831 1.91265 A27 1.95053 0.00339 0.00000 0.03626 0.03616 1.98670 A28 1.99172 -0.00099 0.00000 -0.03064 -0.03177 1.95995 A29 1.83649 -0.00158 0.00000 -0.00056 -0.00073 1.83576 A30 1.81474 0.00219 0.00000 0.04208 0.04276 1.85749 A31 1.91985 -0.00145 0.00000 -0.01047 -0.01049 1.90936 A32 1.90681 0.00013 0.00000 -0.00062 -0.00056 1.90625 A33 1.91151 -0.00081 0.00000 -0.01303 -0.01300 1.89851 A34 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A35 1.92937 0.00113 0.00000 0.00989 0.00981 1.93918 A36 1.85909 -0.00024 0.00000 0.00179 0.00165 1.86074 A37 1.91985 -0.00145 0.00000 -0.01047 -0.01049 1.90937 A38 1.90681 0.00013 0.00000 -0.00062 -0.00056 1.90625 A39 1.91151 -0.00081 0.00000 -0.01303 -0.01299 1.89852 A40 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A41 1.92937 0.00113 0.00000 0.00989 0.00981 1.93918 A42 1.85909 -0.00024 0.00000 0.00178 0.00165 1.86074 A43 1.91074 -0.00018 0.00000 -0.00798 -0.00772 1.90302 A44 1.91080 -0.00019 0.00000 -0.00798 -0.00772 1.90308 A45 1.87073 0.00351 0.00000 0.01806 0.01781 1.88853 A46 1.87368 0.00156 0.00000 0.02199 0.02130 1.89498 A47 1.91180 0.00109 0.00000 0.00986 0.00971 1.92150 A48 1.87372 0.00157 0.00000 0.02205 0.02136 1.89508 A49 1.91175 0.00111 0.00000 0.01001 0.00985 1.92160 A50 2.01649 -0.00804 0.00000 -0.07552 -0.07545 1.94104 D1 -0.01352 -0.00044 0.00000 -0.00812 -0.00803 -0.02154 D2 -2.12573 -0.00019 0.00000 0.00163 0.00185 -2.12388 D3 2.12269 -0.00020 0.00000 -0.00360 -0.00370 2.11899 D4 -3.13992 -0.00112 0.00000 -0.01267 -0.01256 3.13071 D5 1.03105 -0.00086 0.00000 -0.00292 -0.00268 1.02837 D6 -1.00371 -0.00088 0.00000 -0.00814 -0.00823 -1.01194 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12514 -0.00084 0.00000 -0.00556 -0.00535 -3.13049 D9 3.12515 0.00084 0.00000 0.00555 0.00534 3.13049 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.97658 0.00051 0.00000 0.00049 0.00034 -0.97623 D12 1.25090 -0.00280 0.00000 -0.07072 -0.07023 1.18067 D13 -3.00645 0.00026 0.00000 -0.01839 -0.01861 -3.02506 D14 -3.11901 0.00130 0.00000 0.01231 0.01223 -3.10677 D15 -0.89153 -0.00201 0.00000 -0.05890 -0.05834 -0.94987 D16 1.13430 0.00105 0.00000 -0.00656 -0.00672 1.12758 D17 1.03555 0.00224 0.00000 0.01945 0.01937 1.05491 D18 -3.02017 -0.00107 0.00000 -0.05176 -0.05120 -3.07137 D19 -0.99433 0.00199 0.00000 0.00057 0.00042 -0.99392 D20 0.95488 0.00015 0.00000 0.00572 0.00585 0.96074 D21 3.08411 0.00088 0.00000 0.01414 0.01417 3.09828 D22 -1.16895 0.00021 0.00000 0.00857 0.00857 -1.16038 D23 3.11786 -0.00020 0.00000 -0.00001 0.00014 3.11800 D24 -1.03610 0.00052 0.00000 0.00841 0.00846 -1.02764 D25 0.99403 -0.00015 0.00000 0.00284 0.00286 0.99688 D26 -1.03879 -0.00120 0.00000 -0.01521 -0.01513 -1.05392 D27 1.09043 -0.00048 0.00000 -0.00679 -0.00681 1.08362 D28 3.12056 -0.00115 0.00000 -0.01236 -0.01241 3.10815 D29 3.13990 0.00112 0.00000 0.01269 0.01258 -3.13071 D30 -1.03106 0.00086 0.00000 0.00293 0.00269 -1.02836 D31 1.00370 0.00088 0.00000 0.00816 0.00825 1.01194 D32 0.01351 0.00044 0.00000 0.00813 0.00803 0.02154 D33 2.12574 0.00019 0.00000 -0.00163 -0.00185 2.12389 D34 -2.12270 0.00020 0.00000 0.00360 0.00370 -2.11899 D35 0.97654 -0.00051 0.00000 -0.00045 -0.00030 0.97623 D36 -1.25085 0.00279 0.00000 0.07067 0.07017 -1.18068 D37 3.00646 -0.00027 0.00000 0.01835 0.01857 3.02503 D38 3.11898 -0.00130 0.00000 -0.01228 -0.01220 3.10678 D39 0.89159 0.00201 0.00000 0.05884 0.05828 0.94987 D40 -1.13428 -0.00106 0.00000 0.00652 0.00667 -1.12761 D41 -1.03559 -0.00223 0.00000 -0.01940 -0.01932 -1.05491 D42 3.02021 0.00107 0.00000 0.05171 0.05115 3.07136 D43 0.99434 -0.00199 0.00000 -0.00061 -0.00045 0.99388 D44 -0.95488 -0.00016 0.00000 -0.00573 -0.00587 -0.96075 D45 -3.08410 -0.00088 0.00000 -0.01416 -0.01420 -3.09830 D46 1.16896 -0.00021 0.00000 -0.00858 -0.00859 1.16037 D47 -3.11786 0.00020 0.00000 0.00000 -0.00015 -3.11801 D48 1.03611 -0.00052 0.00000 -0.00843 -0.00848 1.02763 D49 -0.99402 0.00015 0.00000 -0.00285 -0.00287 -0.99689 D50 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D51 -1.09042 0.00048 0.00000 0.00676 0.00678 -1.08364 D52 -3.12055 0.00115 0.00000 0.01234 0.01239 -3.10816 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 2.20448 -0.00444 0.00000 -0.07602 -0.07568 2.12879 D55 -2.10067 -0.00325 0.00000 -0.04086 -0.04069 -2.14136 D56 -2.20449 0.00444 0.00000 0.07604 0.07571 -2.12878 D57 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D58 1.97800 0.00119 0.00000 0.03521 0.03504 2.01304 D59 2.10072 0.00324 0.00000 0.04082 0.04066 2.14138 D60 -1.97801 -0.00119 0.00000 -0.03517 -0.03500 -2.01301 D61 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D62 1.88134 0.00143 0.00000 0.01807 0.01814 1.89947 D63 -0.19546 0.00027 0.00000 0.00322 0.00309 -0.19237 D64 -2.29463 0.00108 0.00000 0.01870 0.01954 -2.27509 D65 -1.88138 -0.00143 0.00000 -0.01804 -0.01810 -1.89948 D66 0.19544 -0.00027 0.00000 -0.00323 -0.00309 0.19235 D67 2.29460 -0.00108 0.00000 -0.01869 -0.01953 2.27507 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.11170 0.00003 0.00000 0.00044 0.00037 2.11207 D70 -2.11316 0.00123 0.00000 0.01674 0.01678 -2.09638 D71 -2.11170 -0.00003 0.00000 -0.00043 -0.00035 -2.11205 D72 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D73 2.05833 0.00120 0.00000 0.01631 0.01642 2.07474 D74 2.11316 -0.00123 0.00000 -0.01673 -0.01677 2.09639 D75 -2.05833 -0.00120 0.00000 -0.01630 -0.01641 -2.07473 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32123 0.00049 0.00000 -0.00130 -0.00112 0.32012 D78 2.32965 0.00478 0.00000 0.04374 0.04418 2.37383 D79 -1.75152 -0.00346 0.00000 -0.02903 -0.02915 -1.78067 D80 -0.32122 -0.00049 0.00000 0.00130 0.00111 -0.32011 D81 -2.32961 -0.00478 0.00000 -0.04371 -0.04415 -2.37376 D82 1.75156 0.00344 0.00000 0.02893 0.02905 1.78061 Item Value Threshold Converged? Maximum Force 0.013122 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.134554 0.001800 NO RMS Displacement 0.023958 0.001200 NO Predicted change in Energy=-4.213272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022051 -0.668307 -0.665009 2 1 0 2.819216 -1.286823 -1.068990 3 6 0 0.793854 -1.291908 -0.025262 4 1 0 0.819735 -2.384861 -0.051083 5 6 0 2.022043 0.668290 -0.665085 6 1 0 2.819196 1.286777 -1.069134 7 6 0 0.793835 1.291940 -0.025408 8 1 0 0.819697 2.384891 -0.051348 9 6 0 -0.431536 -0.774750 -0.821513 10 6 0 -0.431546 0.774668 -0.821599 11 6 0 0.697320 -0.776577 1.434772 12 6 0 0.697315 0.776771 1.434685 13 1 0 -0.413089 -1.189681 -1.833048 14 1 0 -0.413118 1.189490 -1.833180 15 1 0 -0.207935 -1.180557 1.900626 16 1 0 1.545145 -1.170816 2.004430 17 1 0 -0.207941 1.180795 1.900501 18 1 0 1.545137 1.171081 2.004297 19 8 0 -1.696039 -1.151222 -0.250728 20 8 0 -1.696044 1.151142 -0.250831 21 6 0 -2.312861 0.000015 0.309418 22 1 0 -3.369697 -0.000056 0.029344 23 1 0 -2.191117 0.000012 1.399891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086847 0.000000 3 C 1.518757 2.278483 0.000000 4 H 2.183810 2.497949 1.093564 0.000000 5 C 1.336597 2.149673 2.400041 3.338304 0.000000 6 H 2.149677 2.573600 3.441118 4.302929 1.086846 7 C 2.400036 3.441113 2.583848 3.676982 1.518756 8 H 3.338301 4.302924 3.676982 4.769752 2.183810 9 C 2.460876 3.300129 1.550177 2.179838 2.850769 10 C 2.850760 3.857253 2.531105 3.484540 2.460876 11 C 2.485099 3.321388 1.551317 2.193017 2.872617 12 C 2.872610 3.876761 2.533810 3.495483 2.485097 13 H 2.750645 3.322802 2.176063 2.474613 3.278118 14 H 3.278122 4.142958 3.298892 4.179926 2.750655 15 H 3.437691 4.241881 2.173712 2.513089 3.869614 16 H 2.757873 3.329058 2.167661 2.495047 3.276592 17 H 3.869610 4.906189 3.290351 4.192695 3.437691 18 H 3.276582 4.136383 3.278696 4.170793 2.757869 19 O 3.772139 4.590803 2.504036 2.809064 4.160102 20 O 4.160068 5.196213 3.495564 4.344233 3.772124 21 C 4.493064 5.467557 3.381236 3.953575 4.493066 22 H 5.477192 6.415977 4.359705 4.821318 5.477205 23 H 4.739329 5.731907 3.551080 4.105870 4.739350 6 7 8 9 10 6 H 0.000000 7 C 2.278482 0.000000 8 H 2.497947 1.093564 0.000000 9 C 3.857262 2.531112 3.484548 0.000000 10 C 3.300129 1.550177 2.179842 1.549419 0.000000 11 C 3.876768 2.533813 3.495485 2.522924 2.961742 12 C 3.321385 1.551318 2.193017 2.961748 2.522925 13 H 4.142954 3.298889 4.179926 1.093485 2.209533 14 H 3.322813 2.176068 2.474619 2.209536 1.093487 15 H 4.906194 3.290349 4.192691 2.761289 3.359080 16 H 4.136395 3.278701 4.170798 3.471325 3.959629 17 H 4.241877 2.173714 2.513086 3.359094 2.761298 18 H 3.329053 2.167664 2.495051 3.959634 3.471327 19 O 5.196246 3.495609 4.344281 1.437531 2.373582 20 O 4.590796 2.504024 2.809071 2.373546 1.437520 21 C 5.467557 3.381234 3.953569 2.327800 2.327797 22 H 6.415995 4.359730 4.821359 3.155456 3.155477 23 H 5.731935 3.551126 4.105940 2.937860 2.937891 11 12 13 14 15 11 C 0.000000 12 C 1.553348 0.000000 13 H 3.475962 3.972154 0.000000 14 H 3.972154 3.475966 2.379171 0.000000 15 H 1.095312 2.206289 3.739317 4.427249 0.000000 16 H 1.094870 2.199209 4.308280 4.912545 1.756178 17 H 2.206288 1.095312 4.427260 3.739325 2.361352 18 H 2.199210 1.094870 4.912541 4.308287 2.934998 19 O 2.951176 3.505127 2.037444 3.103060 2.616034 20 O 3.505076 2.951150 3.103037 2.037449 3.504292 21 C 3.306163 3.306166 3.100754 3.100743 2.890745 22 H 4.372510 4.372531 3.691240 3.691257 3.859018 23 H 2.991217 2.991254 3.876680 3.876711 2.361670 16 17 18 19 20 16 H 0.000000 17 H 2.934993 0.000000 18 H 2.341896 1.756175 0.000000 19 O 3.948595 3.504358 4.580770 0.000000 20 O 4.580721 2.616020 3.948577 2.302364 0.000000 21 C 4.373571 2.890757 4.373575 1.421120 1.421069 22 H 5.424696 3.859059 5.424721 2.050550 2.050578 23 H 3.961812 2.361746 3.961856 2.072434 2.072458 21 22 23 21 C 0.000000 22 H 1.093318 0.000000 23 H 1.097248 1.807609 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 -2.027552 0.668324 -0.668692 2 1 0 -2.824584 1.286839 -1.072938 3 6 0 -0.799535 1.291928 -0.028603 4 1 0 -0.825387 2.384880 -0.054477 5 6 0 -2.027570 -0.668274 -0.668712 6 1 0 -2.824614 -1.286762 -1.072974 7 6 0 -0.799566 -1.291920 -0.028640 8 1 0 -0.825441 -2.384872 -0.054542 9 6 0 0.426084 0.774713 -0.824465 10 6 0 0.426064 -0.774705 -0.824486 11 6 0 -0.703449 0.776657 1.431482 12 6 0 -0.703474 -0.776691 1.431460 13 1 0 0.407948 1.189601 -1.836023 14 1 0 0.407931 -1.189570 -1.836055 15 1 0 0.201674 1.180639 1.897590 16 1 0 -1.551437 1.170935 2.000869 17 1 0 0.201634 -1.180713 1.897564 18 1 0 -1.551474 -1.170961 2.000835 19 8 0 1.690423 1.151185 -0.253316 20 8 0 1.690383 -1.151180 -0.253323 21 6 0 2.307055 -0.000041 0.307064 22 1 0 3.363975 -0.000003 0.027307 23 1 0 2.184983 0.000011 1.397500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132017 1.1748846 1.0760105 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8503021049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000285 0.000011 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501481 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002330597 -0.003866564 0.000504708 2 1 0.000588451 0.000875008 -0.000150592 3 6 0.000828561 -0.000367922 -0.001060195 4 1 -0.000144151 -0.000327823 0.000211643 5 6 -0.002332302 0.003866101 0.000504356 6 1 0.000588796 -0.000875303 -0.000150658 7 6 0.000828877 0.000367653 -0.001059468 8 1 -0.000144508 0.000327780 0.000211305 9 6 -0.004573370 -0.002804616 0.001427234 10 6 -0.004572064 0.002795469 0.001428911 11 6 0.000467015 -0.000857221 0.001457211 12 6 0.000465713 0.000857559 0.001457664 13 1 0.000663299 0.000468478 -0.000634154 14 1 0.000661933 -0.000468177 -0.000632755 15 1 -0.000189287 0.000446558 -0.000569593 16 1 0.000095264 0.000524109 0.000120348 17 1 -0.000189592 -0.000446712 -0.000569650 18 1 0.000095663 -0.000524068 0.000119849 19 8 0.002393606 0.005051301 0.000426775 20 8 0.002385713 -0.005027584 0.000426694 21 6 0.008443813 -0.000025910 -0.007938154 22 1 -0.002145675 0.000006057 0.001957894 23 1 -0.001885158 0.000005826 0.002510627 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443813 RMS 0.002201898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118237 RMS 0.000931392 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6791D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02882 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08431 0.08831 0.09161 0.10047 0.10241 Eigenvalues --- 0.11750 0.12066 0.12162 0.15554 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23705 0.24195 Eigenvalues --- 0.25246 0.25778 0.27145 0.27763 0.27793 Eigenvalues --- 0.29957 0.32050 0.32905 0.32926 0.32946 Eigenvalues --- 0.33110 0.33161 0.33249 0.33285 0.33746 Eigenvalues --- 0.34365 0.35003 0.36138 0.36212 0.36262 Eigenvalues --- 0.39358 0.39471 0.51662 RFO step: Lambda=-5.94240603D-04 EMin= 3.65450066D-03 Quartic linear search produced a step of 0.10596. Iteration 1 RMS(Cart)= 0.00909486 RMS(Int)= 0.00009216 Iteration 2 RMS(Cart)= 0.00007646 RMS(Int)= 0.00004029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00173 -0.00053 0.00121 2.05505 R2 2.87003 -0.00170 0.00020 -0.00624 -0.00604 2.86399 R3 2.52580 0.00265 -0.00109 0.00539 0.00430 2.53010 R4 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06567 R5 2.92941 -0.00016 -0.00070 -0.00014 -0.00083 2.92858 R6 2.93156 0.00115 0.00013 0.00433 0.00445 2.93601 R7 2.05384 -0.00001 0.00173 -0.00052 0.00121 2.05505 R8 2.87003 -0.00170 0.00020 -0.00624 -0.00604 2.86399 R9 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06567 R10 2.92941 -0.00016 -0.00070 -0.00015 -0.00083 2.92858 R11 2.93157 0.00115 0.00013 0.00433 0.00445 2.93601 R12 2.92798 0.00059 -0.00161 0.00649 0.00488 2.93285 R13 2.06639 0.00042 -0.00266 0.00217 -0.00048 2.06590 R14 2.71654 -0.00512 -0.00125 -0.01361 -0.01487 2.70167 R15 2.06639 0.00042 -0.00266 0.00217 -0.00049 2.06590 R16 2.71652 -0.00511 -0.00124 -0.01359 -0.01485 2.70167 R17 2.93540 0.00056 0.00185 0.00096 0.00277 2.93818 R18 2.06984 -0.00025 -0.00189 -0.00029 -0.00218 2.06766 R19 2.06901 -0.00005 -0.00175 0.00033 -0.00142 2.06758 R20 2.06984 -0.00025 -0.00189 -0.00029 -0.00218 2.06766 R21 2.06901 -0.00005 -0.00175 0.00033 -0.00142 2.06758 R22 2.68553 -0.00402 -0.00351 -0.01169 -0.01517 2.67036 R23 2.68543 -0.00401 -0.00349 -0.01166 -0.01512 2.67031 R24 2.06607 0.00157 -0.00122 0.00550 0.00427 2.07034 R25 2.07350 0.00229 -0.00037 0.00758 0.00720 2.08070 A1 2.11302 0.00102 0.00348 0.00495 0.00842 2.12144 A2 2.17618 -0.00115 -0.00284 -0.00798 -0.01083 2.16535 A3 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A4 1.96198 0.00033 -0.00136 0.00449 0.00314 1.96512 A5 1.86075 -0.00064 0.00163 -0.00651 -0.00489 1.85586 A6 1.88638 0.00005 0.00131 -0.00058 0.00073 1.88711 A7 1.91772 0.00024 -0.00107 0.00239 0.00132 1.91904 A8 1.93446 -0.00006 0.00033 -0.00009 0.00022 1.93467 A9 1.90013 0.00006 -0.00075 -0.00007 -0.00082 1.89932 A10 2.17619 -0.00115 -0.00284 -0.00799 -0.01084 2.16535 A11 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99627 A12 2.11302 0.00102 0.00348 0.00495 0.00842 2.12144 A13 1.96198 0.00033 -0.00136 0.00449 0.00314 1.96512 A14 1.86075 -0.00064 0.00163 -0.00651 -0.00489 1.85586 A15 1.88638 0.00005 0.00131 -0.00058 0.00074 1.88711 A16 1.91772 0.00024 -0.00107 0.00239 0.00131 1.91904 A17 1.93446 -0.00006 0.00033 -0.00009 0.00022 1.93467 A18 1.90013 0.00006 -0.00075 -0.00007 -0.00082 1.89932 A19 1.91096 0.00027 -0.00038 0.00171 0.00131 1.91228 A20 1.91265 0.00002 -0.00406 0.00248 -0.00175 1.91089 A21 1.98670 -0.00028 0.00383 -0.00724 -0.00341 1.98329 A22 1.95995 -0.00020 -0.00337 -0.00301 -0.00649 1.95346 A23 1.83579 -0.00052 -0.00007 -0.00256 -0.00267 1.83312 A24 1.85747 0.00069 0.00453 0.00832 0.01293 1.87041 A25 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91228 A26 1.91265 0.00003 -0.00406 0.00247 -0.00176 1.91089 A27 1.98670 -0.00028 0.00383 -0.00724 -0.00341 1.98329 A28 1.95995 -0.00020 -0.00337 -0.00302 -0.00649 1.95346 A29 1.83576 -0.00052 -0.00008 -0.00252 -0.00264 1.83313 A30 1.85749 0.00069 0.00453 0.00829 0.01291 1.87040 A31 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A32 1.90625 -0.00025 -0.00006 -0.00451 -0.00457 1.90168 A33 1.89851 0.00036 -0.00138 0.00605 0.00467 1.90319 A34 1.94857 -0.00018 0.00131 -0.00539 -0.00410 1.94447 A35 1.93918 -0.00030 0.00104 -0.00281 -0.00178 1.93740 A36 1.86074 0.00028 0.00018 0.00473 0.00490 1.86564 A37 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91042 A38 1.90625 -0.00025 -0.00006 -0.00451 -0.00457 1.90168 A39 1.89852 0.00036 -0.00138 0.00604 0.00467 1.90318 A40 1.94856 -0.00018 0.00132 -0.00539 -0.00409 1.94447 A41 1.93918 -0.00030 0.00104 -0.00281 -0.00178 1.93740 A42 1.86074 0.00028 0.00017 0.00474 0.00490 1.86564 A43 1.90302 -0.00003 -0.00082 -0.00121 -0.00199 1.90103 A44 1.90308 -0.00004 -0.00082 -0.00126 -0.00204 1.90104 A45 1.88853 0.00107 0.00189 0.00317 0.00498 1.89352 A46 1.89498 0.00031 0.00226 0.00489 0.00701 1.90199 A47 1.92150 0.00034 0.00103 0.00512 0.00609 1.92760 A48 1.89508 0.00029 0.00226 0.00480 0.00692 1.90199 A49 1.92160 0.00033 0.00104 0.00502 0.00601 1.92761 A50 1.94104 -0.00226 -0.00800 -0.02235 -0.03032 1.91071 D1 -0.02154 -0.00006 -0.00085 -0.00428 -0.00514 -0.02668 D2 -2.12388 -0.00013 0.00020 -0.00562 -0.00541 -2.12929 D3 2.11899 0.00011 -0.00039 -0.00188 -0.00230 2.11669 D4 3.13071 0.00010 -0.00133 0.00193 0.00061 3.13132 D5 1.02837 0.00003 -0.00028 0.00060 0.00035 1.02872 D6 -1.01194 0.00027 -0.00087 0.00433 0.00346 -1.00848 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13049 0.00015 -0.00057 0.00638 0.00579 -3.12470 D9 3.13049 -0.00015 0.00057 -0.00638 -0.00579 3.12470 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -0.97623 -0.00008 0.00004 0.00055 0.00056 -0.97567 D12 1.18067 -0.00014 -0.00744 -0.00045 -0.00784 1.17283 D13 -3.02506 0.00057 -0.00197 0.00715 0.00517 -3.01990 D14 -3.10677 -0.00023 0.00130 -0.00228 -0.00100 -3.10777 D15 -0.94987 -0.00028 -0.00618 -0.00328 -0.00940 -0.95927 D16 1.12758 0.00043 -0.00071 0.00432 0.00361 1.13119 D17 1.05491 -0.00034 0.00205 -0.00361 -0.00157 1.05334 D18 -3.07137 -0.00039 -0.00543 -0.00461 -0.00997 -3.08134 D19 -0.99392 0.00032 0.00004 0.00299 0.00304 -0.99088 D20 0.96074 -0.00027 0.00062 -0.00470 -0.00406 0.95667 D21 3.09828 -0.00059 0.00150 -0.01287 -0.01136 3.08692 D22 -1.16038 -0.00019 0.00091 -0.00635 -0.00545 -1.16582 D23 3.11800 0.00014 0.00001 0.00046 0.00049 3.11849 D24 -1.02764 -0.00018 0.00090 -0.00771 -0.00680 -1.03444 D25 0.99688 0.00022 0.00030 -0.00119 -0.00089 0.99600 D26 -1.05392 0.00043 -0.00160 0.00333 0.00174 -1.05219 D27 1.08362 0.00011 -0.00072 -0.00484 -0.00556 1.07806 D28 3.10815 0.00051 -0.00132 0.00168 0.00035 3.10850 D29 -3.13071 -0.00010 0.00133 -0.00193 -0.00062 -3.13133 D30 -1.02836 -0.00003 0.00029 -0.00061 -0.00036 -1.02872 D31 1.01194 -0.00027 0.00087 -0.00435 -0.00347 1.00848 D32 0.02154 0.00006 0.00085 0.00429 0.00515 0.02669 D33 2.12389 0.00013 -0.00020 0.00561 0.00540 2.12929 D34 -2.11899 -0.00011 0.00039 0.00187 0.00230 -2.11670 D35 0.97623 0.00008 -0.00003 -0.00056 -0.00056 0.97567 D36 -1.18068 0.00014 0.00744 0.00046 0.00784 -1.17284 D37 3.02503 -0.00057 0.00197 -0.00711 -0.00513 3.01990 D38 3.10678 0.00023 -0.00129 0.00227 0.00099 3.10777 D39 0.94987 0.00028 0.00618 0.00328 0.00939 0.95926 D40 -1.12761 -0.00043 0.00071 -0.00429 -0.00357 -1.13119 D41 -1.05491 0.00033 -0.00205 0.00360 0.00156 -1.05335 D42 3.07136 0.00039 0.00542 0.00461 0.00996 3.08133 D43 0.99388 -0.00032 -0.00005 -0.00295 -0.00300 0.99088 D44 -0.96075 0.00027 -0.00062 0.00472 0.00408 -0.95667 D45 -3.09830 0.00059 -0.00150 0.01288 0.01138 -3.08692 D46 1.16037 0.00019 -0.00091 0.00636 0.00546 1.16583 D47 -3.11801 -0.00013 -0.00002 -0.00045 -0.00048 -3.11849 D48 1.02763 0.00018 -0.00090 0.00772 0.00681 1.03444 D49 -0.99689 -0.00022 -0.00030 0.00120 0.00089 -0.99599 D50 1.05391 -0.00043 0.00160 -0.00331 -0.00172 1.05219 D51 -1.08364 -0.00011 0.00072 0.00486 0.00558 -1.07806 D52 -3.10816 -0.00051 0.00131 -0.00166 -0.00034 -3.10850 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12879 0.00009 -0.00802 0.00232 -0.00566 2.12313 D55 -2.14136 0.00050 -0.00431 0.00921 0.00492 -2.13644 D56 -2.12878 -0.00008 0.00802 -0.00232 0.00566 -2.12312 D57 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D58 2.01304 0.00042 0.00371 0.00689 0.01058 2.02362 D59 2.14138 -0.00050 0.00431 -0.00923 -0.00494 2.13644 D60 -2.01301 -0.00042 -0.00371 -0.00691 -0.01060 -2.02361 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 1.89947 -0.00016 0.00192 -0.01041 -0.00846 1.89102 D63 -0.19237 0.00002 0.00033 -0.00672 -0.00639 -0.19876 D64 -2.27509 0.00018 0.00207 -0.00597 -0.00379 -2.27888 D65 -1.89948 0.00016 -0.00192 0.01042 0.00846 -1.89102 D66 0.19235 -0.00002 -0.00033 0.00674 0.00641 0.19876 D67 2.27507 -0.00018 -0.00207 0.00600 0.00381 2.27888 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.11207 -0.00036 0.00004 -0.00771 -0.00768 2.10439 D70 -2.09638 -0.00033 0.00178 -0.00716 -0.00537 -2.10175 D71 -2.11205 0.00036 -0.00004 0.00770 0.00766 -2.10439 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.07474 0.00003 0.00174 0.00055 0.00230 2.07704 D74 2.09639 0.00033 -0.00178 0.00715 0.00537 2.10175 D75 -2.07473 -0.00003 -0.00174 -0.00055 -0.00230 -2.07704 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32012 0.00026 -0.00012 0.01241 0.01234 0.33245 D78 2.37383 0.00137 0.00468 0.02253 0.02731 2.40114 D79 -1.78067 -0.00101 -0.00309 0.00128 -0.00185 -1.78252 D80 -0.32011 -0.00026 0.00012 -0.01241 -0.01234 -0.33245 D81 -2.37376 -0.00138 -0.00468 -0.02260 -0.02737 -2.40113 D82 1.78061 0.00102 0.00308 -0.00122 0.00190 1.78251 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.060687 0.001800 NO RMS Displacement 0.009110 0.001200 NO Predicted change in Energy=-3.417749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014241 -0.669444 -0.666006 2 1 0 2.819608 -1.278598 -1.069664 3 6 0 0.790792 -1.294970 -0.026628 4 1 0 0.816158 -2.387500 -0.051508 5 6 0 2.014223 0.669426 -0.666082 6 1 0 2.819573 1.278557 -1.069807 7 6 0 0.790758 1.294992 -0.026770 8 1 0 0.816095 2.387519 -0.051770 9 6 0 -0.431752 -0.776049 -0.825247 10 6 0 -0.431772 0.775951 -0.825330 11 6 0 0.691233 -0.777318 1.434883 12 6 0 0.691211 0.777497 1.434798 13 1 0 -0.405064 -1.184302 -1.839035 14 1 0 -0.405105 1.184101 -1.839159 15 1 0 -0.218986 -1.176714 1.892226 16 1 0 1.534843 -1.169457 2.010768 17 1 0 -0.219019 1.176917 1.892098 18 1 0 1.534811 1.169723 2.010638 19 8 0 -1.688803 -1.146783 -0.254014 20 8 0 -1.688832 1.146721 -0.254134 21 6 0 -2.291902 0.000006 0.309884 22 1 0 -3.358944 -0.000021 0.061458 23 1 0 -2.169744 0.000062 1.404146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087485 0.000000 3 C 1.515558 2.281290 0.000000 4 H 2.182826 2.506016 1.093107 0.000000 5 C 1.338870 2.146234 2.400945 3.340338 0.000000 6 H 2.146234 2.557155 3.439072 4.300067 1.087485 7 C 2.400946 3.439073 2.589962 3.682662 1.515559 8 H 3.340339 4.300068 3.682662 4.775019 2.182827 9 C 2.453488 3.299035 1.549737 2.180075 2.845615 10 C 2.845616 3.853874 2.534029 3.487628 2.453487 11 C 2.485100 3.324758 1.553670 2.194914 2.873573 12 C 2.873574 3.876845 2.537874 3.498846 2.485103 13 H 2.737538 3.316524 2.174198 2.476757 3.265743 14 H 3.265755 4.129865 3.295639 4.176544 2.737544 15 H 3.433537 4.244552 2.171552 2.513090 3.865280 16 H 2.764951 3.339400 2.172637 2.500624 3.282807 17 H 3.865282 4.902535 3.288078 4.189781 3.433541 18 H 3.282806 4.139232 3.283098 4.174056 2.764953 19 O 3.756345 4.583495 2.494405 2.802716 4.144975 20 O 4.144978 5.183945 3.487427 4.336675 3.756345 21 C 4.465803 5.446605 3.360536 3.935838 4.465797 22 H 5.463373 6.410046 4.347983 4.810851 5.463368 23 H 4.715878 5.713872 3.533977 4.090842 4.715874 6 7 8 9 10 6 H 0.000000 7 C 2.281290 0.000000 8 H 2.506017 1.093107 0.000000 9 C 3.853871 2.534029 3.487628 0.000000 10 C 3.299034 1.549735 2.180073 1.552000 0.000000 11 C 3.876844 2.537874 3.498846 2.523744 2.963503 12 C 3.324760 1.553671 2.194915 2.963503 2.523741 13 H 4.129851 3.295632 4.176536 1.093229 2.207012 14 H 3.316530 2.174198 2.476753 2.207015 1.093229 15 H 4.902533 3.288079 4.189782 2.755079 3.353101 16 H 4.139232 3.283098 4.174056 3.473507 3.961772 17 H 4.244556 2.171554 2.513094 3.353102 2.755077 18 H 3.339402 2.172635 2.500621 3.961772 3.473502 19 O 5.183941 3.487425 4.336671 1.429661 2.367158 20 O 4.583494 2.494403 2.802711 2.367163 1.429662 21 C 5.446597 3.360523 3.935817 2.313210 2.313198 22 H 6.410038 4.347972 4.810833 3.155458 3.155449 23 H 5.713867 3.533969 4.090828 2.931409 2.931401 11 12 13 14 15 11 C 0.000000 12 C 1.554815 0.000000 13 H 3.476499 3.970952 0.000000 14 H 3.970954 3.476497 2.368403 0.000000 15 H 1.094157 2.203779 3.735905 4.419426 0.000000 16 H 1.094118 2.198656 4.310968 4.911678 1.757846 17 H 2.203779 1.094157 4.419426 3.735902 2.353632 18 H 2.198656 1.094118 4.911673 4.310965 2.931824 19 O 2.941675 3.495627 2.040021 3.097352 2.601462 20 O 3.495629 2.941670 3.097359 2.040014 3.487931 21 C 3.281608 3.281599 3.095253 3.095234 2.861024 22 H 4.346771 4.346763 3.706723 3.706704 3.820425 23 H 2.964871 2.964863 3.877504 3.877490 2.329910 16 17 18 19 20 16 H 0.000000 17 H 2.931824 0.000000 18 H 2.339180 1.757846 0.000000 19 O 3.939753 3.487929 4.570179 0.000000 20 O 4.570180 2.601456 3.939746 2.293504 0.000000 21 C 4.347946 2.861008 4.347935 1.413094 1.413069 22 H 5.395974 3.820412 5.395964 2.050355 2.050338 23 H 3.931887 2.329896 3.931878 2.072692 2.072679 21 22 23 21 C 0.000000 22 H 1.095579 0.000000 23 H 1.101060 1.793601 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 -2.020161 0.669431 -0.665932 2 1 0 -2.825900 1.278572 -1.068866 3 6 0 -0.796108 1.294980 -0.027732 4 1 0 -0.821488 2.387508 -0.052643 5 6 0 -2.020154 -0.669439 -0.665940 6 1 0 -2.825887 -1.278583 -1.068880 7 6 0 -0.796096 -1.294983 -0.027742 8 1 0 -0.821465 -2.387511 -0.052662 9 6 0 0.425683 0.776007 -0.827468 10 6 0 0.425690 -0.775993 -0.827472 11 6 0 -0.695186 0.777401 1.433712 12 6 0 -0.695177 -0.777414 1.433706 13 1 0 0.398050 1.184209 -1.841252 14 1 0 0.398070 -1.184194 -1.841256 15 1 0 0.215465 1.176812 1.890182 16 1 0 -1.538253 1.169576 2.010367 17 1 0 0.215478 -1.176819 1.890174 18 1 0 -1.538240 -1.169604 2.010356 19 8 0 1.683272 1.146760 -0.257431 20 8 0 1.683281 -1.146744 -0.257435 21 6 0 2.286889 -0.000005 0.305960 22 1 0 3.353697 -0.000001 0.056535 23 1 0 2.165755 -0.000005 1.400336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116282 1.1830381 1.0837272 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1243968119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000789 -0.000006 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850227 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000028323 -0.001067966 0.000234446 2 1 -0.000190227 0.000433577 0.000046092 3 6 0.001108072 0.000599196 -0.000410081 4 1 -0.000148675 -0.000607670 0.000172786 5 6 0.000028353 0.001068352 0.000234991 6 1 -0.000190171 -0.000433547 0.000046134 7 6 0.001107878 -0.000599540 -0.000410095 8 1 -0.000148487 0.000607755 0.000172722 9 6 -0.000800781 -0.001270937 0.000983770 10 6 -0.000799778 0.001272865 0.000982249 11 6 0.000144576 0.000262215 -0.000116937 12 6 0.000145219 -0.000262203 -0.000117037 13 1 -0.000142038 -0.000282923 -0.000623666 14 1 -0.000141268 0.000282497 -0.000624001 15 1 -0.000331380 -0.000114011 0.000193349 16 1 0.000319952 0.000008219 0.000064130 17 1 -0.000331194 0.000114091 0.000193075 18 1 0.000320019 -0.000008270 0.000064432 19 8 0.000546552 0.001255487 -0.000671801 20 8 0.000551625 -0.001248073 -0.000676022 21 6 -0.000284329 -0.000008253 -0.000571203 22 1 -0.000832725 -0.000000506 0.000008454 23 1 0.000040481 -0.000000355 0.000824210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272865 RMS 0.000562000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839729 RMS 0.000282987 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5615D-01 Trust test= 1.02D+00 RLast= 8.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04973 Eigenvalues --- 0.05200 0.05205 0.05547 0.06555 0.06884 Eigenvalues --- 0.07453 0.07645 0.07760 0.07798 0.08199 Eigenvalues --- 0.08462 0.08761 0.08871 0.10194 0.10269 Eigenvalues --- 0.11831 0.12032 0.12238 0.14983 0.15985 Eigenvalues --- 0.16309 0.19025 0.20790 0.23682 0.24189 Eigenvalues --- 0.25477 0.25788 0.27289 0.27770 0.27805 Eigenvalues --- 0.30069 0.32622 0.32905 0.32942 0.32946 Eigenvalues --- 0.33114 0.33161 0.33252 0.33285 0.33741 Eigenvalues --- 0.34292 0.35730 0.36101 0.36212 0.36756 Eigenvalues --- 0.38187 0.39338 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65927638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02706 -0.02706 Iteration 1 RMS(Cart)= 0.00482872 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R2 2.86399 -0.00029 -0.00016 -0.00111 -0.00128 2.86271 R3 2.53010 0.00053 0.00012 0.00129 0.00141 2.53151 R4 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R5 2.92858 0.00083 -0.00002 0.00296 0.00293 2.93151 R6 2.93601 0.00016 0.00012 0.00074 0.00086 2.93687 R7 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R8 2.86399 -0.00029 -0.00016 -0.00112 -0.00128 2.86271 R9 2.06567 0.00060 -0.00002 0.00160 0.00157 2.06725 R10 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R11 2.93601 0.00016 0.00012 0.00074 0.00086 2.93687 R12 2.93285 0.00083 0.00013 0.00308 0.00321 2.93606 R13 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R14 2.70167 -0.00042 -0.00040 -0.00196 -0.00237 2.69930 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R16 2.70167 -0.00042 -0.00040 -0.00196 -0.00236 2.69931 R17 2.93818 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R18 2.06766 0.00040 -0.00006 0.00096 0.00090 2.06856 R19 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R20 2.06766 0.00040 -0.00006 0.00096 0.00090 2.06856 R21 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R22 2.67036 -0.00015 -0.00041 -0.00142 -0.00183 2.66853 R23 2.67031 -0.00014 -0.00041 -0.00139 -0.00180 2.66852 R24 2.07034 0.00081 0.00012 0.00257 0.00268 2.07303 R25 2.08070 0.00082 0.00019 0.00283 0.00302 2.08372 A1 2.12144 0.00023 0.00023 0.00223 0.00245 2.12390 A2 2.16535 -0.00029 -0.00029 -0.00259 -0.00288 2.16247 A3 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A4 1.96512 0.00014 0.00008 0.00200 0.00209 1.96721 A5 1.85586 0.00005 -0.00013 0.00007 -0.00006 1.85580 A6 1.88711 -0.00026 0.00002 -0.00170 -0.00168 1.88543 A7 1.91904 -0.00011 0.00004 -0.00030 -0.00027 1.91877 A8 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A9 1.89932 0.00022 -0.00002 0.00143 0.00141 1.90073 A10 2.16535 -0.00029 -0.00029 -0.00259 -0.00288 2.16247 A11 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A12 2.12144 0.00023 0.00023 0.00223 0.00246 2.12390 A13 1.96512 0.00014 0.00008 0.00200 0.00208 1.96721 A14 1.85586 0.00005 -0.00013 0.00007 -0.00006 1.85580 A15 1.88711 -0.00026 0.00002 -0.00170 -0.00168 1.88543 A16 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A17 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A18 1.89932 0.00022 -0.00002 0.00144 0.00141 1.90073 A19 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A20 1.91089 -0.00011 -0.00005 -0.00088 -0.00093 1.90997 A21 1.98329 0.00071 -0.00009 0.00580 0.00571 1.98900 A22 1.95346 0.00017 -0.00018 -0.00119 -0.00137 1.95208 A23 1.83312 -0.00041 -0.00007 -0.00172 -0.00180 1.83132 A24 1.87041 -0.00020 0.00035 -0.00152 -0.00117 1.86924 A25 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91089 -0.00011 -0.00005 -0.00088 -0.00093 1.90997 A27 1.98329 0.00071 -0.00009 0.00581 0.00571 1.98900 A28 1.95346 0.00017 -0.00018 -0.00119 -0.00137 1.95209 A29 1.83313 -0.00041 -0.00007 -0.00174 -0.00181 1.83131 A30 1.87040 -0.00020 0.00035 -0.00151 -0.00116 1.86923 A31 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A32 1.90168 0.00002 -0.00012 0.00080 0.00067 1.90235 A33 1.90319 -0.00006 0.00013 -0.00094 -0.00081 1.90237 A34 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94466 A35 1.93740 -0.00005 -0.00005 -0.00155 -0.00160 1.93580 A36 1.86564 0.00006 0.00013 0.00104 0.00117 1.86681 A37 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A38 1.90168 0.00002 -0.00012 0.00079 0.00067 1.90235 A39 1.90318 -0.00006 0.00013 -0.00094 -0.00081 1.90237 A40 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A41 1.93740 -0.00005 -0.00005 -0.00155 -0.00160 1.93580 A42 1.86564 0.00006 0.00013 0.00104 0.00117 1.86681 A43 1.90103 0.00084 -0.00005 0.00363 0.00358 1.90461 A44 1.90104 0.00084 -0.00006 0.00363 0.00357 1.90461 A45 1.89352 -0.00082 0.00013 -0.00301 -0.00288 1.89064 A46 1.90199 0.00033 0.00019 0.00260 0.00278 1.90477 A47 1.92760 0.00015 0.00016 0.00038 0.00054 1.92814 A48 1.90199 0.00033 0.00019 0.00260 0.00279 1.90478 A49 1.92761 0.00015 0.00016 0.00038 0.00054 1.92815 A50 1.91071 -0.00014 -0.00082 -0.00286 -0.00368 1.90704 D1 -0.02668 0.00008 -0.00014 0.00236 0.00222 -0.02447 D2 -2.12929 0.00009 -0.00015 0.00151 0.00136 -2.12793 D3 2.11669 -0.00007 -0.00006 0.00064 0.00058 2.11727 D4 3.13132 0.00011 0.00002 0.00118 0.00120 3.13252 D5 1.02872 0.00012 0.00001 0.00033 0.00034 1.02906 D6 -1.00848 -0.00004 0.00009 -0.00053 -0.00044 -1.00892 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12470 0.00002 0.00016 -0.00126 -0.00111 -3.12581 D9 3.12470 -0.00002 -0.00016 0.00126 0.00110 3.12581 D10 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D11 -0.97567 0.00001 0.00002 0.00022 0.00024 -0.97544 D12 1.17283 0.00005 -0.00021 -0.00216 -0.00238 1.17045 D13 -3.01990 0.00018 0.00014 -0.00090 -0.00076 -3.02066 D14 -3.10777 -0.00013 -0.00003 -0.00207 -0.00210 -3.10987 D15 -0.95927 -0.00009 -0.00025 -0.00446 -0.00471 -0.96398 D16 1.13119 0.00004 0.00010 -0.00319 -0.00310 1.12809 D17 1.05334 -0.00016 -0.00004 -0.00101 -0.00106 1.05229 D18 -3.08134 -0.00012 -0.00027 -0.00340 -0.00367 -3.08501 D19 -0.99088 0.00002 0.00008 -0.00213 -0.00205 -0.99293 D20 0.95667 0.00005 -0.00011 0.00041 0.00030 0.95698 D21 3.08692 0.00004 -0.00031 0.00153 0.00122 3.08814 D22 -1.16582 0.00009 -0.00015 0.00268 0.00254 -1.16329 D23 3.11849 0.00002 0.00001 0.00083 0.00085 3.11934 D24 -1.03444 0.00001 -0.00018 0.00194 0.00176 -1.03269 D25 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99907 D26 -1.05219 0.00001 0.00005 0.00048 0.00053 -1.05166 D27 1.07806 0.00000 -0.00015 0.00159 0.00144 1.07950 D28 3.10850 0.00005 0.00001 0.00275 0.00276 3.11126 D29 -3.13133 -0.00011 -0.00002 -0.00118 -0.00119 -3.13252 D30 -1.02872 -0.00012 -0.00001 -0.00033 -0.00034 -1.02906 D31 1.00848 0.00004 -0.00009 0.00054 0.00045 1.00892 D32 0.02669 -0.00008 0.00014 -0.00236 -0.00222 0.02447 D33 2.12929 -0.00009 0.00015 -0.00151 -0.00136 2.12793 D34 -2.11670 0.00007 0.00006 -0.00064 -0.00058 -2.11727 D35 0.97567 -0.00001 -0.00002 -0.00021 -0.00023 0.97544 D36 -1.17284 -0.00005 0.00021 0.00217 0.00238 -1.17046 D37 3.01990 -0.00018 -0.00014 0.00090 0.00076 3.02066 D38 3.10777 0.00013 0.00003 0.00208 0.00211 3.10988 D39 0.95926 0.00009 0.00025 0.00446 0.00472 0.96398 D40 -1.13119 -0.00004 -0.00010 0.00319 0.00309 -1.12809 D41 -1.05335 0.00016 0.00004 0.00102 0.00107 -1.05228 D42 3.08133 0.00012 0.00027 0.00341 0.00368 3.08501 D43 0.99088 -0.00002 -0.00008 0.00213 0.00205 0.99293 D44 -0.95667 -0.00005 0.00011 -0.00042 -0.00031 -0.95698 D45 -3.08692 -0.00004 0.00031 -0.00153 -0.00123 -3.08815 D46 1.16583 -0.00009 0.00015 -0.00269 -0.00254 1.16328 D47 -3.11849 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D48 1.03444 -0.00001 0.00018 -0.00195 -0.00176 1.03268 D49 -0.99599 -0.00006 0.00002 -0.00310 -0.00308 -0.99907 D50 1.05219 -0.00001 -0.00005 -0.00049 -0.00054 1.05165 D51 -1.07806 0.00000 0.00015 -0.00160 -0.00145 -1.07951 D52 -3.10850 -0.00005 -0.00001 -0.00276 -0.00277 -3.11127 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12313 -0.00013 -0.00015 -0.00225 -0.00240 2.12073 D55 -2.13644 -0.00052 0.00013 -0.00564 -0.00550 -2.14194 D56 -2.12312 0.00013 0.00015 0.00224 0.00239 -2.12073 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02362 -0.00039 0.00029 -0.00339 -0.00310 2.02052 D59 2.13644 0.00052 -0.00013 0.00563 0.00549 2.14194 D60 -2.02361 0.00039 -0.00029 0.00338 0.00310 -2.02052 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.89102 -0.00006 -0.00023 0.00244 0.00221 1.89322 D63 -0.19876 0.00000 -0.00017 0.00093 0.00076 -0.19800 D64 -2.27888 0.00010 -0.00010 0.00390 0.00380 -2.27508 D65 -1.89102 0.00006 0.00023 -0.00243 -0.00220 -1.89322 D66 0.19876 0.00000 0.00017 -0.00093 -0.00075 0.19801 D67 2.27888 -0.00010 0.00010 -0.00390 -0.00380 2.27508 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10439 0.00005 -0.00021 0.00144 0.00123 2.10562 D70 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D71 -2.10439 -0.00005 0.00021 -0.00143 -0.00122 -2.10562 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07704 0.00000 0.00006 0.00048 0.00054 2.07758 D74 2.10175 -0.00005 0.00015 -0.00191 -0.00177 2.09999 D75 -2.07704 0.00000 -0.00006 -0.00048 -0.00054 -2.07758 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33245 -0.00015 0.00033 -0.00215 -0.00181 0.33064 D78 2.40114 -0.00004 0.00074 0.00072 0.00146 2.40259 D79 -1.78252 0.00010 -0.00005 -0.00093 -0.00098 -1.78350 D80 -0.33245 0.00015 -0.00033 0.00215 0.00181 -0.33064 D81 -2.40113 0.00004 -0.00074 -0.00072 -0.00146 -2.40259 D82 1.78251 -0.00010 0.00005 0.00092 0.00098 1.78349 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027377 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-3.137441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013557 -0.669816 -0.665582 2 1 0 2.819141 -1.276108 -1.071828 3 6 0 0.791762 -1.295672 -0.024965 4 1 0 0.816090 -2.389099 -0.047987 5 6 0 2.013542 0.669800 -0.665654 6 1 0 2.819113 1.276067 -1.071966 7 6 0 0.791733 1.295698 -0.025107 8 1 0 0.816035 2.389123 -0.048249 9 6 0 -0.433198 -0.776895 -0.822989 10 6 0 -0.433213 0.776804 -0.823076 11 6 0 0.696474 -0.777292 1.437054 12 6 0 0.696458 0.777474 1.436970 13 1 0 -0.405304 -1.184124 -1.838216 14 1 0 -0.405332 1.183924 -1.838346 15 1 0 -0.212164 -1.177058 1.898344 16 1 0 1.543543 -1.167912 2.009483 17 1 0 -0.212187 1.177273 1.898218 18 1 0 1.543521 1.168175 2.009354 19 8 0 -1.692171 -1.144817 -0.257330 20 8 0 -1.692199 1.144755 -0.257457 21 6 0 -2.299777 -0.000004 0.303308 22 1 0 -3.367573 -0.000034 0.051871 23 1 0 -2.184231 0.000052 1.399896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087011 0.000000 3 C 1.514882 2.281791 0.000000 4 H 2.184327 2.509823 1.093940 0.000000 5 C 1.339616 2.144883 2.401314 3.342494 0.000000 6 H 2.144884 2.552175 3.438052 4.300474 1.087011 7 C 2.401313 3.438051 2.591370 3.684948 1.514882 8 H 3.342494 4.300473 3.684948 4.778222 2.184327 9 C 2.454150 3.299824 1.551290 2.181868 2.846790 10 C 2.846787 3.854106 2.536277 3.490625 2.454148 11 C 2.483412 3.324007 1.554123 2.194899 2.872303 12 C 2.872302 3.875184 2.538557 3.499514 2.483411 13 H 2.736872 3.315547 2.175612 2.479654 3.265387 14 H 3.265387 4.127533 3.296935 4.178965 2.736875 15 H 3.432906 4.245062 2.172799 2.512878 3.865066 16 H 2.761338 3.336666 2.172666 2.500734 3.279397 17 H 3.865067 4.901959 3.289681 4.190952 3.432905 18 H 3.279394 4.134660 3.282398 4.173249 2.761334 19 O 3.758286 4.586129 2.499335 2.807746 4.146308 20 O 4.146307 5.184204 3.489958 4.338608 3.758288 21 C 4.471269 5.451859 3.368106 3.942057 4.471269 22 H 5.469909 6.416112 4.357138 4.818779 5.469910 23 H 4.726134 5.724661 3.544809 4.099553 4.726136 6 7 8 9 10 6 H 0.000000 7 C 2.281791 0.000000 8 H 2.509823 1.093940 0.000000 9 C 3.854110 2.536279 3.490626 0.000000 10 C 3.299823 1.551289 2.181869 1.553698 0.000000 11 C 3.875185 2.538557 3.499514 2.526649 2.966411 12 C 3.324006 1.554124 2.194899 2.966412 2.526651 13 H 4.127534 3.296934 4.178964 1.094211 2.208285 14 H 3.315550 2.175614 2.479655 2.208288 1.094211 15 H 4.901959 3.289680 4.190950 2.759464 3.357464 16 H 4.134663 3.282400 4.173252 3.476104 3.963947 17 H 4.245059 2.172800 2.512878 3.357467 2.759469 18 H 3.336661 2.172666 2.500735 3.963948 3.476105 19 O 5.184206 3.489959 4.338610 1.428409 2.365939 20 O 4.586131 2.499338 2.807750 2.365935 1.428411 21 C 5.451859 3.368105 3.942056 2.314352 2.314354 22 H 6.416114 4.357140 4.818783 3.159027 3.159031 23 H 5.724662 3.544812 4.099558 2.934448 2.934452 11 12 13 14 15 11 C 0.000000 12 C 1.554766 0.000000 13 H 3.479486 3.973485 0.000000 14 H 3.973486 3.479488 2.368048 0.000000 15 H 1.094635 2.204236 3.741555 4.424297 0.000000 16 H 1.094434 2.197693 4.313126 4.912743 1.759246 17 H 2.204237 1.094635 4.424300 3.741559 2.354330 18 H 2.197693 1.094434 4.912741 4.313128 2.931701 19 O 2.951548 3.503056 2.038817 3.094932 2.615032 20 O 3.503055 2.951553 3.094927 2.038817 3.496970 21 C 3.296525 3.296526 3.094721 3.094720 2.878841 22 H 4.363409 4.363412 3.708037 3.708039 3.840761 23 H 2.983975 2.983979 3.879720 3.879723 2.350125 16 17 18 19 20 16 H 0.000000 17 H 2.931700 0.000000 18 H 2.336087 1.759245 0.000000 19 O 3.950800 3.496976 4.577935 0.000000 20 O 4.577934 2.615039 3.950806 2.289572 0.000000 21 C 4.364190 2.878845 4.364192 1.412125 1.412120 22 H 5.414355 3.840769 5.414360 2.052584 2.052584 23 H 3.953738 2.350134 3.953743 2.073462 2.073465 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.102658 1.793730 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 -2.017732 0.669808 -0.672274 2 1 0 -2.822291 1.276088 -1.080566 3 6 0 -0.797534 1.295685 -0.028641 4 1 0 -0.821790 2.389111 -0.051785 5 6 0 -2.017734 -0.669807 -0.672271 6 1 0 -2.822294 -1.276087 -1.080561 7 6 0 -0.797537 -1.295685 -0.028638 8 1 0 -0.821795 -2.389111 -0.051780 9 6 0 0.429410 0.776848 -0.823572 10 6 0 0.429406 -0.776850 -0.823572 11 6 0 -0.705906 0.777385 1.433641 12 6 0 -0.705910 -0.777381 1.433643 13 1 0 0.404058 1.184021 -1.838888 14 1 0 0.404056 -1.184027 -1.838887 15 1 0 0.201581 1.177166 1.897178 16 1 0 -1.554399 1.168048 2.003930 17 1 0 0.201575 -1.177165 1.897183 18 1 0 -1.554405 -1.168039 2.003931 19 8 0 1.686970 1.144786 -0.254789 20 8 0 1.686970 -1.144786 -0.254789 21 6 0 2.293159 -0.000003 0.307429 22 1 0 3.361579 0.000000 0.058662 23 1 0 2.174873 0.000003 1.403725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116520 1.1797010 1.0812039 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7338008643 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001536 0.000002 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876088 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000075294 0.000009753 0.000004968 2 1 -0.000061070 0.000054447 0.000022031 3 6 0.000163904 0.000130684 -0.000054304 4 1 -0.000028159 -0.000069542 0.000038252 5 6 -0.000075361 -0.000009850 0.000004649 6 1 -0.000061078 -0.000054502 0.000022005 7 6 0.000163979 -0.000130780 -0.000054182 8 1 -0.000028242 0.000069584 0.000038262 9 6 -0.000167019 -0.000359417 0.000059802 10 6 -0.000169168 0.000358956 0.000061118 11 6 -0.000081090 0.000175725 -0.000144046 12 6 -0.000081214 -0.000175620 -0.000144116 13 1 0.000000637 -0.000110726 -0.000043470 14 1 0.000000838 0.000110565 -0.000043498 15 1 -0.000135943 -0.000010112 0.000080307 16 1 0.000028486 -0.000072732 0.000014738 17 1 -0.000136077 0.000010066 0.000080369 18 1 0.000028466 0.000072741 0.000014677 19 8 0.000250340 -0.000255003 -0.000152575 20 8 0.000251311 0.000257178 -0.000152978 21 6 -0.000056339 -0.000002400 0.000604720 22 1 0.000119066 0.000000358 -0.000264936 23 1 0.000149026 0.000000627 0.000008206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604720 RMS 0.000144585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331190 RMS 0.000089158 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6434D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01279 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04524 0.04931 0.04931 Eigenvalues --- 0.05187 0.05198 0.05734 0.06549 0.06888 Eigenvalues --- 0.07451 0.07644 0.07762 0.07813 0.08140 Eigenvalues --- 0.08173 0.08871 0.09503 0.10262 0.10291 Eigenvalues --- 0.11818 0.11997 0.12224 0.14584 0.15987 Eigenvalues --- 0.16330 0.19028 0.21021 0.23982 0.24202 Eigenvalues --- 0.25492 0.25790 0.27747 0.27807 0.28354 Eigenvalues --- 0.30259 0.32565 0.32905 0.32946 0.32949 Eigenvalues --- 0.33058 0.33150 0.33161 0.33285 0.33478 Eigenvalues --- 0.33884 0.35269 0.36092 0.36212 0.36233 Eigenvalues --- 0.38303 0.39341 0.51076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82787111D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84492 0.16773 -0.01265 Iteration 1 RMS(Cart)= 0.00208051 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R2 2.86271 -0.00009 0.00012 -0.00052 -0.00040 2.86231 R3 2.53151 0.00001 -0.00016 -0.00001 -0.00018 2.53133 R4 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R5 2.93151 -0.00022 -0.00047 0.00020 -0.00026 2.93125 R6 2.93687 -0.00003 -0.00008 -0.00003 -0.00011 2.93676 R7 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R8 2.86271 -0.00009 0.00012 -0.00052 -0.00040 2.86231 R9 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R10 2.93151 -0.00022 -0.00047 0.00020 -0.00026 2.93125 R11 2.93687 -0.00003 -0.00008 -0.00003 -0.00011 2.93676 R12 2.93606 0.00033 -0.00044 0.00218 0.00174 2.93781 R13 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R14 2.69930 -0.00031 0.00018 -0.00077 -0.00059 2.69871 R15 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R16 2.69931 -0.00031 0.00018 -0.00077 -0.00059 2.69871 R17 2.93808 -0.00009 0.00005 -0.00034 -0.00030 2.93779 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00009 0.00034 0.00044 2.66896 R23 2.66852 0.00023 0.00009 0.00035 0.00044 2.66896 R24 2.07303 -0.00006 -0.00036 0.00034 -0.00002 2.07301 R25 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 A1 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A4 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A5 1.85580 0.00003 -0.00005 0.00048 0.00043 1.85623 A6 1.88543 0.00005 0.00027 0.00040 0.00067 1.88610 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90073 -0.00011 -0.00023 -0.00087 -0.00110 1.89963 A10 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A11 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A12 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.85580 0.00003 -0.00005 0.00048 0.00043 1.85623 A15 1.88543 0.00005 0.00027 0.00040 0.00067 1.88610 A16 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A18 1.90073 -0.00011 -0.00023 -0.00087 -0.00110 1.89963 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.90997 0.00006 0.00012 0.00025 0.00037 1.91034 A21 1.98900 -0.00017 -0.00093 -0.00027 -0.00120 1.98780 A22 1.95208 0.00001 0.00013 0.00084 0.00097 1.95305 A23 1.83132 0.00009 0.00025 -0.00041 -0.00016 1.83116 A24 1.86924 0.00004 0.00035 -0.00004 0.00031 1.86954 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90997 0.00006 0.00012 0.00025 0.00037 1.91034 A27 1.98900 -0.00018 -0.00093 -0.00027 -0.00120 1.98780 A28 1.95209 0.00001 0.00013 0.00083 0.00097 1.95305 A29 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A30 1.86923 0.00004 0.00034 -0.00004 0.00031 1.86954 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90235 0.00002 -0.00016 0.00038 0.00022 1.90257 A33 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A34 1.94466 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A35 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93619 A36 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90235 0.00002 -0.00016 0.00038 0.00022 1.90257 A39 1.90237 -0.00004 0.00018 -0.00052 -0.00033 1.90204 A40 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94433 A41 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93619 A42 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A43 1.90461 -0.00019 -0.00058 0.00032 -0.00026 1.90435 A44 1.90461 -0.00019 -0.00058 0.00032 -0.00026 1.90435 A45 1.89064 0.00017 0.00051 -0.00058 -0.00008 1.89056 A46 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A47 1.92814 -0.00003 -0.00001 0.00037 0.00036 1.92850 A48 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90359 A49 1.92815 -0.00003 -0.00001 0.00036 0.00036 1.92850 A50 1.90704 0.00022 0.00019 0.00150 0.00168 1.90872 D1 -0.02447 0.00001 -0.00041 0.00108 0.00067 -0.02379 D2 -2.12793 -0.00003 -0.00028 0.00052 0.00024 -2.12769 D3 2.11727 0.00006 -0.00012 0.00109 0.00097 2.11824 D4 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D5 1.02906 0.00000 -0.00005 0.00000 -0.00004 1.02902 D6 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12581 0.00003 0.00024 -0.00054 -0.00029 -3.12610 D9 3.12581 -0.00003 -0.00024 0.00054 0.00029 3.12610 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97518 D12 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D13 -3.02066 0.00005 0.00018 0.00121 0.00139 -3.01927 D14 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D15 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96323 D16 1.12809 -0.00001 0.00053 0.00009 0.00062 1.12871 D17 1.05229 0.00005 0.00014 0.00057 0.00072 1.05300 D18 -3.08501 0.00008 0.00044 0.00155 0.00199 -3.08302 D19 -0.99293 0.00006 0.00036 0.00150 0.00185 -0.99108 D20 0.95698 -0.00008 -0.00010 -0.00054 -0.00064 0.95633 D21 3.08814 -0.00005 -0.00033 -0.00053 -0.00086 3.08728 D22 -1.16329 -0.00006 -0.00046 -0.00050 -0.00097 -1.16425 D23 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D24 -1.03269 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D25 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99890 D26 -1.05166 -0.00008 -0.00006 -0.00087 -0.00093 -1.05259 D27 1.07950 -0.00006 -0.00029 -0.00085 -0.00115 1.07836 D28 3.11126 -0.00006 -0.00042 -0.00083 -0.00125 3.11001 D29 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D30 -1.02906 0.00000 0.00005 -0.00001 0.00004 -1.02902 D31 1.00892 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D32 0.02447 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D33 2.12793 0.00003 0.00028 -0.00052 -0.00024 2.12769 D34 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D35 0.97544 -0.00003 0.00003 -0.00028 -0.00026 0.97519 D36 -1.17046 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D37 3.02066 -0.00005 -0.00018 -0.00121 -0.00139 3.01927 D38 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D39 0.96398 0.00000 -0.00061 -0.00014 -0.00075 0.96322 D40 -1.12809 0.00001 -0.00052 -0.00009 -0.00062 -1.12871 D41 -1.05228 -0.00005 -0.00015 -0.00057 -0.00072 -1.05300 D42 3.08501 -0.00008 -0.00044 -0.00154 -0.00199 3.08302 D43 0.99293 -0.00006 -0.00036 -0.00150 -0.00185 0.99108 D44 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D45 -3.08815 0.00005 0.00033 0.00053 0.00086 -3.08728 D46 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D47 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D48 1.03268 -0.00002 0.00036 -0.00029 0.00007 1.03275 D49 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D50 1.05165 0.00008 0.00006 0.00087 0.00093 1.05259 D51 -1.07951 0.00006 0.00030 0.00086 0.00115 -1.07836 D52 -3.11127 0.00006 0.00042 0.00083 0.00126 -3.11001 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12073 0.00006 0.00030 0.00063 0.00093 2.12166 D55 -2.14194 0.00017 0.00092 0.00076 0.00167 -2.14027 D56 -2.12073 -0.00006 -0.00030 -0.00063 -0.00093 -2.12166 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02052 0.00011 0.00062 0.00013 0.00074 2.02126 D59 2.14194 -0.00017 -0.00091 -0.00076 -0.00167 2.14027 D60 -2.02052 -0.00011 -0.00061 -0.00013 -0.00074 -2.02126 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.89322 -0.00010 -0.00045 -0.00208 -0.00253 1.89070 D63 -0.19800 -0.00003 -0.00020 -0.00122 -0.00142 -0.19942 D64 -2.27508 -0.00010 -0.00064 -0.00196 -0.00260 -2.27768 D65 -1.89322 0.00010 0.00045 0.00208 0.00253 -1.89069 D66 0.19801 0.00003 0.00020 0.00122 0.00142 0.19943 D67 2.27508 0.00010 0.00064 0.00196 0.00260 2.27768 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10562 0.00004 -0.00029 0.00040 0.00012 2.10574 D70 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D71 -2.10562 -0.00004 0.00029 -0.00041 -0.00012 -2.10574 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D74 2.09999 -0.00004 0.00034 -0.00045 -0.00011 2.09988 D75 -2.07758 0.00001 0.00005 -0.00005 0.00001 -2.07757 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33064 0.00008 0.00044 0.00199 0.00243 0.33307 D78 2.40259 -0.00011 0.00012 0.00015 0.00028 2.40287 D79 -1.78350 0.00003 0.00013 0.00169 0.00182 -1.78168 D80 -0.33064 -0.00008 -0.00044 -0.00199 -0.00243 -0.33307 D81 -2.40259 0.00011 -0.00012 -0.00016 -0.00028 -2.40287 D82 1.78349 -0.00003 -0.00013 -0.00169 -0.00182 1.78167 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012801 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-3.900882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013933 -0.669770 -0.665369 2 1 0 2.819724 -1.275773 -1.071289 3 6 0 0.791914 -1.295700 -0.025757 4 1 0 0.816105 -2.389274 -0.048237 5 6 0 2.013917 0.669753 -0.665442 6 1 0 2.819694 1.275732 -1.071428 7 6 0 0.791884 1.295725 -0.025899 8 1 0 0.816049 2.389297 -0.048498 9 6 0 -0.432824 -0.777355 -0.824132 10 6 0 -0.432841 0.777264 -0.824217 11 6 0 0.694098 -0.777214 1.435996 12 6 0 0.694081 0.777396 1.435911 13 1 0 -0.405592 -1.185627 -1.839130 14 1 0 -0.405619 1.185426 -1.839260 15 1 0 -0.215596 -1.176729 1.895975 16 1 0 1.540182 -1.168262 2.009761 17 1 0 -0.215622 1.176941 1.895848 18 1 0 1.540156 1.168526 2.009633 19 8 0 -1.690790 -1.144971 -0.256826 20 8 0 -1.690818 1.144912 -0.256953 21 6 0 -2.296409 -0.000004 0.306223 22 1 0 -3.364549 -0.000033 0.056299 23 1 0 -2.177457 0.000055 1.402537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.514669 2.281567 0.000000 4 H 2.184568 2.510181 1.094072 0.000000 5 C 1.339523 2.144553 2.401145 3.342655 0.000000 6 H 2.144553 2.551505 3.437671 4.300413 1.086881 7 C 2.401145 3.437671 2.591425 3.685146 1.514669 8 H 3.342655 4.300413 3.685146 4.778571 2.184569 9 C 2.454262 3.299784 1.551150 2.181769 2.847077 10 C 2.847076 3.854243 2.536680 3.491271 2.454260 11 C 2.483796 3.324654 1.554065 2.194669 2.872573 12 C 2.872573 3.875554 2.538459 3.499340 2.483796 13 H 2.738233 3.316680 2.175880 2.479638 3.267109 14 H 3.267109 4.129179 3.298312 4.180771 2.738233 15 H 3.433408 4.245896 2.173082 2.512893 3.865370 16 H 2.762111 3.337912 2.172437 2.500103 3.280159 17 H 3.865370 4.902350 3.289627 4.190682 3.433408 18 H 3.280157 4.135695 3.282543 4.173371 2.762110 19 O 3.757352 4.585324 2.497985 2.806478 4.145485 20 O 4.145486 5.183421 3.489125 4.338052 3.757353 21 C 4.468962 5.449765 3.365528 3.939796 4.468962 22 H 5.467853 6.414375 4.354500 4.816354 5.467854 23 H 4.721509 5.720085 3.540646 4.095736 4.721510 6 7 8 9 10 6 H 0.000000 7 C 2.281567 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.854244 2.536680 3.491272 0.000000 10 C 3.299783 1.551149 2.181769 1.554620 0.000000 11 C 3.875554 2.538459 3.499341 2.525496 2.965630 12 C 3.324654 1.554065 2.194669 2.965630 2.525497 13 H 4.129179 3.298312 4.180771 1.094371 2.209917 14 H 3.316679 2.175880 2.479638 2.209918 1.094371 15 H 4.902349 3.289627 4.190681 2.757837 3.356297 16 H 4.135697 3.282544 4.173371 3.475127 3.963500 17 H 4.245896 2.173082 2.512893 3.356298 2.757840 18 H 3.337911 2.172437 2.500103 3.963499 3.475127 19 O 5.183420 3.489125 4.338052 1.428095 2.366296 20 O 4.585325 2.497987 2.806480 2.366295 1.428097 21 C 5.449764 3.365526 3.939794 2.314071 2.314071 22 H 6.414375 4.354501 4.816355 3.158227 3.158229 23 H 5.720085 3.540646 4.095737 2.933626 2.933628 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 H 3.478874 3.973491 0.000000 14 H 3.973491 3.478875 2.371053 0.000000 15 H 1.094868 2.204036 3.739944 4.423558 0.000000 16 H 1.094524 2.197903 4.312806 4.913344 1.759481 17 H 2.204036 1.094868 4.423559 3.739946 2.353670 18 H 2.197903 1.094524 4.913343 4.312806 2.931860 19 O 2.947640 3.499780 2.038890 3.096210 2.609934 20 O 3.499781 2.947643 3.096208 2.038890 3.493050 21 C 3.289920 3.289920 3.095711 3.095711 2.870849 22 H 4.356627 4.356627 3.708600 3.708601 3.832092 23 H 2.975079 2.975080 3.879916 3.879918 2.340342 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 2.336789 1.759481 0.000000 19 O 3.946788 3.493050 4.574726 0.000000 20 O 4.574727 2.609939 3.946791 2.289883 0.000000 21 C 4.357327 2.870850 4.357327 1.412355 1.412352 22 H 5.407140 3.832095 5.407141 2.051926 2.051926 23 H 3.943923 2.340345 3.943924 2.073985 2.073987 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.102748 1.794866 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 -2.018663 0.669760 -0.669535 2 1 0 -2.823924 1.275751 -1.076524 3 6 0 -0.797459 1.295713 -0.028389 4 1 0 -0.821608 2.389285 -0.050961 5 6 0 -2.018662 -0.669762 -0.669534 6 1 0 -2.823924 -1.275754 -1.076521 7 6 0 -0.797459 -1.295713 -0.028386 8 1 0 -0.821608 -2.389286 -0.050956 9 6 0 0.428298 0.777309 -0.825160 10 6 0 0.428296 -0.777311 -0.825159 11 6 0 -0.701528 0.777306 1.433518 12 6 0 -0.701528 -0.777303 1.433519 13 1 0 0.402374 1.185524 -1.840215 14 1 0 0.402374 -1.185529 -1.840213 15 1 0 0.207579 1.176837 1.894643 16 1 0 -1.548343 1.168397 2.006174 17 1 0 0.207578 -1.176833 1.894647 18 1 0 -1.548344 -1.168392 2.006175 19 8 0 1.685538 1.144942 -0.256259 20 8 0 1.685539 -1.144941 -0.256258 21 6 0 2.290419 -0.000001 0.307631 22 1 0 3.358880 0.000001 0.059079 23 1 0 2.170059 0.000002 1.403791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115335 1.1809782 1.0821574 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8643616624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000586 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879953 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000069310 -0.000045436 0.000037882 2 1 -0.000000621 -0.000008708 -0.000004558 3 6 0.000070532 0.000033216 -0.000026177 4 1 -0.000000165 0.000013279 0.000003754 5 6 -0.000069281 0.000045478 0.000037906 6 1 -0.000000622 0.000008689 -0.000004559 7 6 0.000070663 -0.000033254 -0.000026141 8 1 -0.000000177 -0.000013277 0.000003761 9 6 -0.000050305 -0.000089412 -0.000017866 10 6 -0.000051541 0.000089230 -0.000017273 11 6 0.000003109 0.000059590 0.000021259 12 6 0.000003120 -0.000059541 0.000021216 13 1 -0.000019521 0.000012883 0.000028240 14 1 -0.000019477 -0.000012933 0.000028167 15 1 0.000042914 -0.000008862 -0.000009492 16 1 -0.000010412 -0.000010986 0.000020144 17 1 0.000042890 0.000008850 -0.000009513 18 1 -0.000010427 0.000010974 0.000020147 19 8 0.000068820 -0.000089358 -0.000087417 20 8 0.000069530 0.000090365 -0.000087757 21 6 -0.000224864 -0.000001283 0.000209618 22 1 0.000094571 0.000000208 -0.000025305 23 1 0.000060573 0.000000286 -0.000116036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224864 RMS 0.000057831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109605 RMS 0.000024797 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.87D-06 DEPred=-3.90D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.4853D-01 3.3267D-02 Trust test= 9.91D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01247 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05032 Eigenvalues --- 0.05186 0.05195 0.05836 0.06551 0.06910 Eigenvalues --- 0.07441 0.07645 0.07762 0.07816 0.08174 Eigenvalues --- 0.08773 0.08867 0.09313 0.10262 0.10339 Eigenvalues --- 0.11814 0.11995 0.12223 0.14580 0.15988 Eigenvalues --- 0.16321 0.19028 0.20641 0.23352 0.24199 Eigenvalues --- 0.25474 0.25789 0.27746 0.27808 0.28806 Eigenvalues --- 0.29807 0.32392 0.32905 0.32939 0.32946 Eigenvalues --- 0.33156 0.33161 0.33285 0.33355 0.33849 Eigenvalues --- 0.34709 0.35335 0.36088 0.36212 0.36709 Eigenvalues --- 0.37092 0.39337 0.51081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.02186644D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01954 -0.01920 -0.00819 0.00784 Iteration 1 RMS(Cart)= 0.00022773 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R4 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R5 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R7 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R8 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R12 2.93781 0.00008 0.00000 0.00035 0.00035 2.93815 R13 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R14 2.69871 -0.00005 0.00010 -0.00027 -0.00017 2.69854 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69871 -0.00005 0.00010 -0.00028 -0.00017 2.69854 R17 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R18 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R19 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R20 2.06900 -0.00004 0.00003 -0.00010 -0.00007 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A4 1.96768 0.00000 -0.00001 0.00002 0.00001 1.96768 A5 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A6 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88608 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89963 0.00004 -0.00001 0.00026 0.00024 1.89987 A10 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A11 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A12 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A13 1.96768 0.00000 -0.00001 0.00002 0.00001 1.96768 A14 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A15 1.88610 -0.00002 0.00001 -0.00003 -0.00002 1.88608 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A18 1.89963 0.00004 -0.00001 0.00026 0.00024 1.89987 A19 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A20 1.91034 0.00001 0.00002 0.00009 0.00012 1.91045 A21 1.98780 0.00001 0.00001 0.00012 0.00012 1.98793 A22 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A23 1.83116 0.00002 0.00002 0.00002 0.00004 1.83120 A24 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A25 1.91156 -0.00002 -0.00002 -0.00010 -0.00012 1.91144 A26 1.91034 0.00001 0.00002 0.00009 0.00012 1.91045 A27 1.98780 0.00001 0.00001 0.00012 0.00012 1.98793 A28 1.95305 0.00000 0.00007 -0.00006 0.00001 1.95306 A29 1.83115 0.00002 0.00002 0.00003 0.00004 1.83120 A30 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A31 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A32 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A33 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A34 1.94433 0.00002 0.00003 0.00010 0.00012 1.94446 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86654 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94433 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86654 A43 1.90435 -0.00002 0.00001 -0.00015 -0.00014 1.90421 A44 1.90435 -0.00002 0.00001 -0.00015 -0.00014 1.90421 A45 1.89056 0.00000 -0.00004 0.00002 -0.00002 1.89054 A46 1.90358 -0.00001 -0.00008 -0.00006 -0.00014 1.90344 A47 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A48 1.90359 -0.00001 -0.00008 -0.00007 -0.00014 1.90344 A49 1.92850 -0.00002 -0.00004 -0.00019 -0.00023 1.92828 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D2 -2.12769 0.00002 0.00005 0.00028 0.00033 -2.12736 D3 2.11824 -0.00001 0.00004 0.00006 0.00010 2.11834 D4 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D5 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D6 -1.00824 -0.00001 -0.00001 -0.00002 -0.00003 -1.00827 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D9 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D12 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17188 D13 -3.01927 -0.00002 -0.00001 -0.00015 -0.00017 -3.01943 D14 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D15 -0.96323 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D16 1.12871 -0.00001 -0.00002 -0.00009 -0.00010 1.12861 D17 1.05300 -0.00001 0.00003 -0.00009 -0.00006 1.05294 D18 -3.08302 -0.00001 0.00012 -0.00017 -0.00005 -3.08307 D19 -0.99108 -0.00002 0.00001 -0.00012 -0.00011 -0.99119 D20 0.95633 0.00000 0.00002 0.00000 0.00002 0.95635 D21 3.08728 0.00001 0.00007 0.00005 0.00013 3.08741 D22 -1.16425 0.00000 0.00002 -0.00016 -0.00013 -1.16439 D23 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D24 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D25 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D26 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D27 1.07836 0.00001 0.00002 0.00008 0.00010 1.07846 D28 3.11001 -0.00001 -0.00003 -0.00013 -0.00016 3.10985 D29 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D30 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D31 1.00824 0.00001 0.00001 0.00002 0.00003 1.00827 D32 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D33 2.12769 -0.00002 -0.00005 -0.00028 -0.00033 2.12736 D34 -2.11824 0.00001 -0.00004 -0.00006 -0.00010 -2.11834 D35 0.97519 0.00000 0.00000 0.00012 0.00011 0.97530 D36 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17188 D37 3.01927 0.00002 0.00001 0.00015 0.00017 3.01943 D38 3.11039 0.00000 0.00000 0.00005 0.00005 3.11045 D39 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96327 D40 -1.12871 0.00001 0.00002 0.00009 0.00010 -1.12861 D41 -1.05300 0.00001 -0.00003 0.00009 0.00006 -1.05294 D42 3.08302 0.00001 -0.00012 0.00017 0.00005 3.08307 D43 0.99108 0.00002 -0.00001 0.00012 0.00011 0.99119 D44 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95635 D45 -3.08728 -0.00001 -0.00007 -0.00005 -0.00013 -3.08741 D46 1.16425 0.00000 -0.00002 0.00016 0.00013 1.16439 D47 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D48 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D49 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99869 D50 1.05259 0.00001 0.00003 -0.00003 0.00001 1.05259 D51 -1.07836 -0.00001 -0.00002 -0.00008 -0.00010 -1.07846 D52 -3.11001 0.00001 0.00003 0.00013 0.00016 -3.10985 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12166 0.00000 0.00006 0.00001 0.00007 2.12173 D55 -2.14027 -0.00001 -0.00001 -0.00010 -0.00011 -2.14038 D56 -2.12166 0.00000 -0.00006 -0.00001 -0.00007 -2.12173 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02126 -0.00001 -0.00007 -0.00011 -0.00018 2.02108 D59 2.14027 0.00001 0.00001 0.00010 0.00011 2.14038 D60 -2.02126 0.00001 0.00007 0.00011 0.00018 -2.02108 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.89070 -0.00001 0.00002 -0.00039 -0.00037 1.89032 D63 -0.19942 0.00000 0.00002 -0.00035 -0.00033 -0.19975 D64 -2.27768 0.00000 -0.00002 -0.00025 -0.00027 -2.27795 D65 -1.89069 0.00001 -0.00002 0.00039 0.00037 -1.89032 D66 0.19943 0.00000 -0.00002 0.00035 0.00033 0.19975 D67 2.27768 0.00000 0.00002 0.00025 0.00027 2.27796 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D71 -2.10574 0.00000 -0.00006 0.00006 0.00000 -2.10573 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.09988 0.00001 -0.00004 0.00021 0.00016 2.10004 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33307 0.00000 -0.00005 0.00060 0.00055 0.33361 D78 2.40287 -0.00002 -0.00021 0.00050 0.00029 2.40316 D79 -1.78168 0.00004 0.00005 0.00093 0.00098 -1.78070 D80 -0.33307 0.00000 0.00005 -0.00060 -0.00055 -0.33361 D81 -2.40287 0.00002 0.00021 -0.00050 -0.00029 -2.40316 D82 1.78167 -0.00004 -0.00005 -0.00092 -0.00097 1.78070 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.415065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3395 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0941 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5541 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5147 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5511 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5541 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5546 -DE/DX = 0.0001 ! ! R13 R(9,13) 1.0944 -DE/DX = 0.0 ! ! R14 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0944 -DE/DX = 0.0 ! ! R16 R(10,20) 1.4281 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5546 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0945 -DE/DX = 0.0 ! ! R20 R(12,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.6976 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8866 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.4098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 112.7395 -DE/DX = 0.0 ! ! A5 A(1,3,9) 106.3543 -DE/DX = 0.0 ! ! A6 A(1,3,11) 108.0655 -DE/DX = 0.0 ! ! A7 A(4,3,9) 109.9316 -DE/DX = 0.0 ! ! A8 A(4,3,11) 110.7443 -DE/DX = 0.0 ! ! A9 A(9,3,11) 108.8408 -DE/DX = 0.0 ! ! A10 A(1,5,6) 123.8866 -DE/DX = 0.0 ! ! A11 A(1,5,7) 114.4098 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.6976 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.7395 -DE/DX = 0.0 ! ! A14 A(5,7,10) 106.3542 -DE/DX = 0.0 ! ! A15 A(5,7,12) 108.0654 -DE/DX = 0.0 ! ! A16 A(8,7,10) 109.9316 -DE/DX = 0.0 ! ! A17 A(8,7,12) 110.7443 -DE/DX = 0.0 ! ! A18 A(10,7,12) 108.8408 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.5242 -DE/DX = 0.0 ! ! A20 A(3,9,13) 109.4542 -DE/DX = 0.0 ! ! A21 A(3,9,19) 113.8926 -DE/DX = 0.0 ! ! A22 A(10,9,13) 111.9016 -DE/DX = 0.0 ! ! A23 A(10,9,19) 104.9176 -DE/DX = 0.0 ! ! A24 A(13,9,19) 107.1168 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.5243 -DE/DX = 0.0 ! ! A26 A(7,10,14) 109.4543 -DE/DX = 0.0 ! ! A27 A(7,10,20) 113.8927 -DE/DX = 0.0 ! ! A28 A(9,10,14) 111.9017 -DE/DX = 0.0 ! ! A29 A(9,10,20) 104.9174 -DE/DX = 0.0 ! ! A30 A(14,10,20) 107.1168 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.4863 -DE/DX = 0.0 ! ! A32 A(3,11,15) 109.0093 -DE/DX = 0.0 ! ! A33 A(3,11,16) 108.979 -DE/DX = 0.0 ! ! A34 A(12,11,15) 111.4021 -DE/DX = 0.0 ! ! A35 A(12,11,16) 110.9354 -DE/DX = 0.0 ! ! A36 A(15,11,16) 106.958 -DE/DX = 0.0 ! ! A37 A(7,12,11) 109.4863 -DE/DX = 0.0 ! ! A38 A(7,12,17) 109.0093 -DE/DX = 0.0 ! ! A39 A(7,12,18) 108.979 -DE/DX = 0.0 ! ! A40 A(11,12,17) 111.4021 -DE/DX = 0.0 ! ! A41 A(11,12,18) 110.9354 -DE/DX = 0.0 ! ! A42 A(17,12,18) 106.958 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1111 -DE/DX = 0.0 ! ! A44 A(10,20,21) 109.1112 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3213 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0672 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4948 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0674 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4951 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3616 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -1.3633 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -121.9076 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 121.3663 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 179.5027 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) 58.9583 -DE/DX = 0.0 ! ! D6 D(5,1,3,11) -57.7678 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) -179.1125 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 179.1125 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) -55.8739 -DE/DX = 0.0 ! ! D12 D(1,3,9,13) 67.1497 -DE/DX = 0.0 ! ! D13 D(1,3,9,19) -172.9912 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -178.2123 -DE/DX = 0.0 ! ! D15 D(4,3,9,13) -55.1888 -DE/DX = 0.0 ! ! D16 D(4,3,9,19) 64.6704 -DE/DX = 0.0 ! ! D17 D(11,3,9,10) 60.3326 -DE/DX = 0.0 ! ! D18 D(11,3,9,13) -176.6439 -DE/DX = 0.0 ! ! D19 D(11,3,9,19) -56.7847 -DE/DX = 0.0 ! ! D20 D(1,3,11,12) 54.7939 -DE/DX = 0.0 ! ! D21 D(1,3,11,15) 176.8882 -DE/DX = 0.0 ! ! D22 D(1,3,11,16) -66.7068 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) 178.7332 -DE/DX = 0.0 ! ! D24 D(4,3,11,15) -59.1725 -DE/DX = 0.0 ! ! D25 D(4,3,11,16) 57.2325 -DE/DX = 0.0 ! ! D26 D(9,3,11,12) -60.309 -DE/DX = 0.0 ! ! D27 D(9,3,11,15) 61.7853 -DE/DX = 0.0 ! ! D28 D(9,3,11,16) 178.1903 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -179.5027 -DE/DX = 0.0 ! ! D30 D(1,5,7,10) -58.9583 -DE/DX = 0.0 ! ! D31 D(1,5,7,12) 57.7678 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.3633 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) 121.9076 -DE/DX = 0.0 ! ! D34 D(6,5,7,12) -121.3663 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) 55.874 -DE/DX = 0.0 ! ! D36 D(5,7,10,14) -67.1498 -DE/DX = 0.0 ! ! D37 D(5,7,10,20) 172.9912 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 178.2124 -DE/DX = 0.0 ! ! D39 D(8,7,10,14) 55.1886 -DE/DX = 0.0 ! ! D40 D(8,7,10,20) -64.6704 -DE/DX = 0.0 ! ! D41 D(12,7,10,9) -60.3324 -DE/DX = 0.0 ! ! D42 D(12,7,10,14) 176.6438 -DE/DX = 0.0 ! ! D43 D(12,7,10,20) 56.7848 -DE/DX = 0.0 ! ! D44 D(5,7,12,11) -54.7939 -DE/DX = 0.0 ! ! D45 D(5,7,12,17) -176.8883 -DE/DX = 0.0 ! ! D46 D(5,7,12,18) 66.7068 -DE/DX = 0.0 ! ! D47 D(8,7,12,11) -178.7332 -DE/DX = 0.0 ! ! D48 D(8,7,12,17) 59.1724 -DE/DX = 0.0 ! ! D49 D(8,7,12,18) -57.2325 -DE/DX = 0.0 ! ! D50 D(10,7,12,11) 60.3089 -DE/DX = 0.0 ! ! D51 D(10,7,12,17) -61.7855 -DE/DX = 0.0 ! ! D52 D(10,7,12,18) -178.1904 -DE/DX = 0.0 ! ! D53 D(3,9,10,7) -0.0001 -DE/DX = 0.0 ! ! D54 D(3,9,10,14) 121.5619 -DE/DX = 0.0 ! ! D55 D(3,9,10,20) -122.6285 -DE/DX = 0.0 ! ! D56 D(13,9,10,7) -121.5619 -DE/DX = 0.0 ! ! D57 D(13,9,10,14) 0.0001 -DE/DX = 0.0 ! ! D58 D(13,9,10,20) 115.8097 -DE/DX = 0.0 ! ! D59 D(19,9,10,7) 122.6283 -DE/DX = 0.0 ! ! D60 D(19,9,10,14) -115.8097 -DE/DX = 0.0 ! ! D61 D(19,9,10,20) -0.0001 -DE/DX = 0.0 ! ! D62 D(3,9,19,21) 108.3289 -DE/DX = 0.0 ! ! D63 D(10,9,19,21) -11.4261 -DE/DX = 0.0 ! ! D64 D(13,9,19,21) -130.5014 -DE/DX = 0.0 ! ! D65 D(7,10,20,21) -108.3287 -DE/DX = 0.0 ! ! D66 D(9,10,20,21) 11.4263 -DE/DX = 0.0 ! ! D67 D(14,10,20,21) 130.5016 -DE/DX = 0.0 ! ! D68 D(3,11,12,7) 0.0 -DE/DX = 0.0 ! ! D69 D(3,11,12,17) 120.6499 -DE/DX = 0.0 ! ! D70 D(3,11,12,18) -120.3139 -DE/DX = 0.0 ! ! D71 D(15,11,12,7) -120.6498 -DE/DX = 0.0 ! ! D72 D(15,11,12,17) 0.0001 -DE/DX = 0.0 ! ! D73 D(15,11,12,18) 119.0362 -DE/DX = 0.0 ! ! D74 D(16,11,12,7) 120.314 -DE/DX = 0.0 ! ! D75 D(16,11,12,17) -119.036 -DE/DX = 0.0 ! ! D76 D(16,11,12,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.0832 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 137.6742 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.0826 -DE/DX = 0.0 ! ! D80 D(10,20,21,19) -19.0833 -DE/DX = 0.0 ! ! D81 D(10,20,21,22) -137.6741 -DE/DX = 0.0 ! ! D82 D(10,20,21,23) 102.0824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013933 -0.669770 -0.665369 2 1 0 2.819724 -1.275773 -1.071289 3 6 0 0.791914 -1.295700 -0.025757 4 1 0 0.816105 -2.389274 -0.048237 5 6 0 2.013917 0.669753 -0.665442 6 1 0 2.819694 1.275732 -1.071428 7 6 0 0.791884 1.295725 -0.025899 8 1 0 0.816049 2.389297 -0.048498 9 6 0 -0.432824 -0.777355 -0.824132 10 6 0 -0.432841 0.777264 -0.824217 11 6 0 0.694098 -0.777214 1.435996 12 6 0 0.694081 0.777396 1.435911 13 1 0 -0.405592 -1.185627 -1.839130 14 1 0 -0.405619 1.185426 -1.839260 15 1 0 -0.215596 -1.176729 1.895975 16 1 0 1.540182 -1.168262 2.009761 17 1 0 -0.215622 1.176941 1.895848 18 1 0 1.540156 1.168526 2.009633 19 8 0 -1.690790 -1.144971 -0.256826 20 8 0 -1.690818 1.144912 -0.256953 21 6 0 -2.296409 -0.000004 0.306223 22 1 0 -3.364549 -0.000033 0.056299 23 1 0 -2.177457 0.000055 1.402537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.514669 2.281567 0.000000 4 H 2.184568 2.510181 1.094072 0.000000 5 C 1.339523 2.144553 2.401145 3.342655 0.000000 6 H 2.144553 2.551505 3.437671 4.300413 1.086881 7 C 2.401145 3.437671 2.591425 3.685146 1.514669 8 H 3.342655 4.300413 3.685146 4.778571 2.184569 9 C 2.454262 3.299784 1.551150 2.181769 2.847077 10 C 2.847076 3.854243 2.536680 3.491271 2.454260 11 C 2.483796 3.324654 1.554065 2.194669 2.872573 12 C 2.872573 3.875554 2.538459 3.499340 2.483796 13 H 2.738233 3.316680 2.175880 2.479638 3.267109 14 H 3.267109 4.129179 3.298312 4.180771 2.738233 15 H 3.433408 4.245896 2.173082 2.512893 3.865370 16 H 2.762111 3.337912 2.172437 2.500103 3.280159 17 H 3.865370 4.902350 3.289627 4.190682 3.433408 18 H 3.280157 4.135695 3.282543 4.173371 2.762110 19 O 3.757352 4.585324 2.497985 2.806478 4.145485 20 O 4.145486 5.183421 3.489125 4.338052 3.757353 21 C 4.468962 5.449765 3.365528 3.939796 4.468962 22 H 5.467853 6.414375 4.354500 4.816354 5.467854 23 H 4.721509 5.720085 3.540646 4.095736 4.721510 6 7 8 9 10 6 H 0.000000 7 C 2.281567 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.854244 2.536680 3.491272 0.000000 10 C 3.299783 1.551149 2.181769 1.554620 0.000000 11 C 3.875554 2.538459 3.499341 2.525496 2.965630 12 C 3.324654 1.554065 2.194669 2.965630 2.525497 13 H 4.129179 3.298312 4.180771 1.094371 2.209917 14 H 3.316679 2.175880 2.479638 2.209918 1.094371 15 H 4.902349 3.289627 4.190681 2.757837 3.356297 16 H 4.135697 3.282544 4.173371 3.475127 3.963500 17 H 4.245896 2.173082 2.512893 3.356298 2.757840 18 H 3.337911 2.172437 2.500103 3.963499 3.475127 19 O 5.183420 3.489125 4.338052 1.428095 2.366296 20 O 4.585325 2.497987 2.806480 2.366295 1.428097 21 C 5.449764 3.365526 3.939794 2.314071 2.314071 22 H 6.414375 4.354501 4.816355 3.158227 3.158229 23 H 5.720085 3.540646 4.095737 2.933626 2.933628 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 H 3.478874 3.973491 0.000000 14 H 3.973491 3.478875 2.371053 0.000000 15 H 1.094868 2.204036 3.739944 4.423558 0.000000 16 H 1.094524 2.197903 4.312806 4.913344 1.759481 17 H 2.204036 1.094868 4.423559 3.739946 2.353670 18 H 2.197903 1.094524 4.913343 4.312806 2.931860 19 O 2.947640 3.499780 2.038890 3.096210 2.609934 20 O 3.499781 2.947643 3.096208 2.038890 3.493050 21 C 3.289920 3.289920 3.095711 3.095711 2.870849 22 H 4.356627 4.356627 3.708600 3.708601 3.832092 23 H 2.975079 2.975080 3.879916 3.879918 2.340342 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 2.336789 1.759481 0.000000 19 O 3.946788 3.493050 4.574726 0.000000 20 O 4.574727 2.609939 3.946791 2.289883 0.000000 21 C 4.357327 2.870850 4.357327 1.412355 1.412352 22 H 5.407140 3.832095 5.407141 2.051926 2.051926 23 H 3.943923 2.340345 3.943924 2.073985 2.073987 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.102748 1.794866 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 -2.018663 0.669760 -0.669535 2 1 0 -2.823924 1.275751 -1.076524 3 6 0 -0.797459 1.295713 -0.028389 4 1 0 -0.821608 2.389285 -0.050961 5 6 0 -2.018662 -0.669762 -0.669534 6 1 0 -2.823924 -1.275754 -1.076521 7 6 0 -0.797459 -1.295713 -0.028386 8 1 0 -0.821608 -2.389286 -0.050956 9 6 0 0.428298 0.777309 -0.825160 10 6 0 0.428296 -0.777311 -0.825159 11 6 0 -0.701528 0.777306 1.433518 12 6 0 -0.701528 -0.777303 1.433519 13 1 0 0.402374 1.185524 -1.840215 14 1 0 0.402374 -1.185529 -1.840213 15 1 0 0.207579 1.176837 1.894643 16 1 0 -1.548343 1.168397 2.006174 17 1 0 0.207578 -1.176833 1.894647 18 1 0 -1.548344 -1.168392 2.006175 19 8 0 1.685538 1.144942 -0.256259 20 8 0 1.685539 -1.144941 -0.256258 21 6 0 2.290419 -0.000001 0.307631 22 1 0 3.358880 0.000001 0.059079 23 1 0 2.170059 0.000002 1.403791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115335 1.1809782 1.0821574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22364 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48766 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67520 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89899 0.91603 0.92073 0.93368 Alpha virt. eigenvalues -- 0.94087 0.94859 0.96365 1.02679 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10657 1.11222 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25603 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37302 1.39221 1.48528 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62667 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71230 1.74326 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05678 2.07262 2.09642 Alpha virt. eigenvalues -- 2.12496 2.12960 2.18736 2.21056 2.21619 Alpha virt. eigenvalues -- 2.24406 2.26305 2.31063 2.36655 2.37320 Alpha virt. eigenvalues -- 2.39121 2.41236 2.44117 2.46305 2.46836 Alpha virt. eigenvalues -- 2.48834 2.54455 2.57288 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82179 2.82569 2.86896 2.89867 2.92674 Alpha virt. eigenvalues -- 2.99074 3.15599 4.01870 4.17456 4.21392 Alpha virt. eigenvalues -- 4.26807 4.27412 4.41453 4.42803 4.56004 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00100 -0.00049 0.00015 0.00059 -0.00006 7 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 8 3PY -0.00029 -0.00005 -0.00029 0.00011 0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00003 16 2 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 17 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 18 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 19 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 20 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 21 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 22 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 23 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 24 3PX 0.00014 -0.00026 -0.00031 0.00183 0.00257 25 3PY 0.00019 -0.00003 0.00080 -0.00067 -0.00225 26 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 27 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 28 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 29 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 30 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 31 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 32 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 33 4 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 34 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 35 5 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 36 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 37 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 38 2PY -0.00001 0.00001 -0.00005 -0.00002 -0.00004 39 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 40 3S -0.00103 -0.00042 0.00015 0.00059 0.00007 41 3PX -0.00060 -0.00023 0.00033 0.00023 -0.00018 42 3PY -0.00029 0.00007 0.00029 -0.00011 0.00053 43 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 44 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 45 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 46 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 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88 2PZ 0.71233 89 3S 0.48228 90 3PX 0.13475 91 3PY 0.23681 92 3PZ 0.25906 93 4XX 0.00560 94 4YY -0.00070 95 4ZZ 0.00763 96 4XY 0.01050 97 4XZ 0.01486 98 4YZ 0.00797 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72683 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59556 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27918 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00707 112 4XZ 0.00963 113 4YZ 0.00715 114 12 C 1S 1.99223 115 2S 0.68035 116 2PX 0.72683 117 2PY 0.68418 118 2PZ 0.68604 119 3S 0.59556 120 3PX 0.33935 121 3PY 0.27163 122 3PZ 0.27918 123 4XX 0.00595 124 4YY -0.00232 125 4ZZ -0.00199 126 4XY 0.00707 127 4XZ 0.00963 128 4YZ 0.00715 129 13 H 1S 0.53953 130 2S 0.31925 131 14 H 1S 0.53953 132 2S 0.31925 133 15 H 1S 0.53027 134 2S 0.31902 135 16 H 1S 0.53167 136 2S 0.32674 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89295 143 2PX 0.89246 144 2PY 0.95954 145 2PZ 1.06572 146 3S 1.01998 147 3PX 0.48927 148 3PY 0.56353 149 3PZ 0.62284 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89295 158 2PX 0.89246 159 2PY 0.95954 160 2PZ 1.06572 161 3S 1.01998 162 3PX 0.48927 163 3PY 0.56352 164 3PZ 0.62284 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72336 174 2PY 0.54087 175 2PZ 0.72456 176 3S 0.44539 177 3PX 0.23820 178 3PY 0.10382 179 3PZ 0.23924 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01899 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31471 188 23 H 1S 0.54351 189 2S 0.33700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978391 0.366283 0.345821 -0.035312 0.654523 -0.047069 2 H 0.366283 0.592961 -0.041981 -0.005881 -0.047069 -0.006582 3 C 0.345821 -0.041981 5.070542 0.370090 -0.051477 0.005507 4 H -0.035312 -0.005881 0.370090 0.610101 0.006776 -0.000131 5 C 0.654523 -0.047069 -0.051477 0.006776 4.978392 0.366283 6 H -0.047069 -0.006582 0.005507 -0.000131 0.366283 0.592961 7 C -0.051477 0.005507 0.009584 -0.000011 0.345821 -0.041981 8 H 0.006776 -0.000131 -0.000011 0.000000 -0.035312 -0.005881 9 C -0.033694 0.002221 0.347124 -0.036973 -0.017403 0.000008 10 C -0.017403 0.000008 -0.048196 0.005517 -0.033694 0.002221 11 C -0.025713 0.003483 0.345632 -0.040577 -0.033367 -0.000176 12 C -0.033367 -0.000176 -0.039857 0.005162 -0.025713 0.003483 13 H 0.002432 0.000333 -0.063395 -0.004994 0.001584 0.000010 14 H 0.001584 0.000010 0.003265 -0.000168 0.002432 0.000333 15 H 0.005132 -0.000181 -0.033509 -0.001200 0.000880 0.000019 16 H -0.004797 0.000493 -0.030501 -0.002393 0.002125 -0.000003 17 H 0.000880 0.000019 0.001502 -0.000134 0.005132 -0.000181 18 H 0.002125 -0.000003 0.001613 -0.000145 -0.004797 0.000493 19 O 0.002474 -0.000051 -0.045180 0.000839 0.000846 0.000003 20 O 0.000846 0.000003 -0.001098 -0.000074 0.002474 -0.000051 21 C -0.000127 0.000001 0.001078 -0.000360 -0.000127 0.000001 22 H 0.000015 0.000000 -0.000426 -0.000002 0.000015 0.000000 23 H -0.000110 0.000000 0.002673 0.000073 -0.000110 0.000000 7 8 9 10 11 12 1 C -0.051477 0.006776 -0.033694 -0.017403 -0.025713 -0.033367 2 H 0.005507 -0.000131 0.002221 0.000008 0.003483 -0.000176 3 C 0.009584 -0.000011 0.347124 -0.048196 0.345632 -0.039857 4 H -0.000011 0.000000 -0.036973 0.005517 -0.040577 0.005162 5 C 0.345821 -0.035312 -0.017403 -0.033694 -0.033367 -0.025713 6 H -0.041981 -0.005881 0.000008 0.002221 -0.000176 0.003483 7 C 5.070541 0.370090 -0.048196 0.347124 -0.039857 0.345632 8 H 0.370090 0.610101 0.005516 -0.036973 0.005162 -0.040577 9 C -0.048196 0.005516 4.895951 0.330847 -0.025787 -0.024581 10 C 0.347124 -0.036973 0.330847 4.895952 -0.024582 -0.025787 11 C -0.039857 0.005162 -0.025787 -0.024582 5.086293 0.357694 12 C 0.345632 -0.040577 -0.024581 -0.025787 0.357694 5.086293 13 H 0.003265 -0.000168 0.375346 -0.036502 0.006121 0.000110 14 H -0.063395 -0.004994 -0.036502 0.375346 0.000110 0.006121 15 H 0.001502 -0.000134 -0.009896 0.002526 0.362107 -0.032806 16 H 0.001613 -0.000145 0.004510 0.000201 0.368588 -0.030336 17 H -0.033509 -0.001200 0.002526 -0.009896 -0.032806 0.362107 18 H -0.030501 -0.002393 0.000201 0.004510 -0.030335 0.368588 19 O -0.001098 -0.000074 0.227042 -0.032033 -0.001635 0.000883 20 O -0.045180 0.000839 -0.032033 0.227041 0.000883 -0.001635 21 C 0.001078 -0.000360 -0.057767 -0.057768 0.000603 0.000603 22 H -0.000426 -0.000002 0.002827 0.002827 0.000148 0.000148 23 H 0.002673 0.000073 0.002016 0.002016 -0.001132 -0.001132 13 14 15 16 17 18 1 C 0.002432 0.001584 0.005132 -0.004797 0.000880 0.002125 2 H 0.000333 0.000010 -0.000181 0.000493 0.000019 -0.000003 3 C -0.063395 0.003265 -0.033509 -0.030501 0.001502 0.001613 4 H -0.004994 -0.000168 -0.001200 -0.002393 -0.000134 -0.000145 5 C 0.001584 0.002432 0.000880 0.002125 0.005132 -0.004797 6 H 0.000010 0.000333 0.000019 -0.000003 -0.000181 0.000493 7 C 0.003265 -0.063395 0.001502 0.001613 -0.033509 -0.030501 8 H -0.000168 -0.004994 -0.000134 -0.000145 -0.001200 -0.002393 9 C 0.375346 -0.036502 -0.009896 0.004510 0.002526 0.000201 10 C -0.036502 0.375346 0.002526 0.000201 -0.009896 0.004510 11 C 0.006121 0.000110 0.362107 0.368588 -0.032806 -0.030335 12 C 0.000110 0.006121 -0.032806 -0.030336 0.362107 0.368588 13 H 0.615023 -0.006016 0.000255 -0.000159 -0.000040 0.000008 14 H -0.006016 0.615022 -0.000040 0.000008 0.000255 -0.000159 15 H 0.000255 -0.000040 0.587256 -0.035696 -0.009995 0.004162 16 H -0.000159 0.000008 -0.035696 0.591214 0.004162 -0.010652 17 H -0.000040 0.000255 -0.009995 0.004162 0.587256 -0.035696 18 H 0.000008 -0.000159 0.004162 -0.010652 -0.035696 0.591213 19 O -0.042462 0.002697 0.009465 0.000158 -0.000390 -0.000019 20 O 0.002697 -0.042462 -0.000390 -0.000019 0.009465 0.000158 21 C 0.005693 0.005693 -0.000479 0.000015 -0.000479 0.000015 22 H 0.000248 0.000248 0.000119 -0.000002 0.000119 -0.000002 23 H -0.000608 -0.000608 0.000190 0.000022 0.000190 0.000022 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C -0.045180 -0.001098 0.001078 -0.000426 0.002673 4 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 5 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C -0.001098 -0.045180 0.001078 -0.000426 0.002673 8 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 9 C 0.227042 -0.032033 -0.057767 0.002827 0.002016 10 C -0.032033 0.227041 -0.057768 0.002827 0.002016 11 C -0.001635 0.000883 0.000603 0.000148 -0.001132 12 C 0.000883 -0.001635 0.000603 0.000148 -0.001132 13 H -0.042462 0.002697 0.005693 0.000248 -0.000608 14 H 0.002697 -0.042462 0.005693 0.000248 -0.000608 15 H 0.009465 -0.000390 -0.000479 0.000119 0.000190 16 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 17 H -0.000390 0.009465 -0.000479 0.000119 0.000190 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257484 -0.048500 0.264205 -0.033607 -0.053398 20 O -0.048500 8.257482 0.264206 -0.033607 -0.053397 21 C 0.264205 0.264206 4.641934 0.373218 0.352796 22 H -0.033607 -0.033607 0.373218 0.617928 -0.073489 23 H -0.053398 -0.053397 0.352796 -0.073489 0.701752 Mulliken charges: 1 1 C -0.118214 2 H 0.130734 3 C -0.148799 4 H 0.129800 5 C -0.118215 6 H 0.130734 7 C -0.148799 8 H 0.129800 9 C 0.126697 10 C 0.126696 11 C -0.280856 12 C -0.280856 13 H 0.141221 14 H 0.141221 15 H 0.150713 16 H 0.141593 17 H 0.150713 18 H 0.141593 19 O -0.507649 20 O -0.507648 21 C 0.206330 22 H 0.143700 23 H 0.119489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 3 C -0.018999 5 C 0.012519 7 C -0.018998 9 C 0.267918 10 C 0.267918 11 C 0.011450 12 C 0.011450 19 O -0.507649 20 O -0.507648 21 C 0.469519 Electronic spatial extent (au): = 1323.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3953 Y= 0.0000 Z= 0.1066 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4588 YY= -66.6806 ZZ= -63.5027 XY= 0.0000 XZ= 2.2488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4219 YY= -1.7999 ZZ= 1.3780 XY= 0.0000 XZ= 2.2488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0247 YYY= 0.0000 ZZZ= -2.8500 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5928 XZZ= 5.9714 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7200 YYYY= -446.1393 ZZZZ= -383.2042 XXXY= 0.0000 XXXZ= 18.3409 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7462 ZZZY= 0.0000 XXYY= -234.1663 XXZZ= -209.6020 YYZZ= -135.7994 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768643616624D+02 E-N=-2.518920984110D+03 KE= 4.960157298965D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276280 15.888567 4 O -10.237984 15.886701 5 O -10.237801 15.895173 6 O -10.192157 15.895091 7 O -10.192129 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182568 15.882785 11 O -10.182385 15.889138 12 O -1.082179 2.272911 13 O -0.991859 2.736007 14 O -0.862672 1.369836 15 O -0.752368 1.586345 16 O -0.749560 1.504889 17 O -0.741180 1.507909 18 O -0.641569 1.710415 19 O -0.618470 1.581105 20 O -0.592239 1.505122 21 O -0.587800 1.480881 22 O -0.527941 1.019405 23 O -0.509538 1.090739 24 O -0.497698 1.537385 25 O -0.485261 1.473041 26 O -0.448347 1.147808 27 O -0.437969 1.530492 28 O -0.433321 1.391097 29 O -0.405294 1.380828 30 O -0.405042 1.341034 31 O -0.394951 1.177138 32 O -0.386047 1.201131 33 O -0.376011 1.489385 34 O -0.351924 1.595982 35 O -0.335964 2.232669 36 O -0.323679 1.652474 37 O -0.307106 1.458523 38 O -0.299961 1.564004 39 O -0.262197 2.081930 40 O -0.261258 1.597062 41 O -0.237731 1.751539 42 V 0.012002 1.420131 43 V 0.081307 0.928603 44 V 0.101527 1.057181 45 V 0.109086 0.991383 46 V 0.130881 1.875045 47 V 0.135918 1.155837 48 V 0.140622 1.546603 49 V 0.144997 1.066050 50 V 0.154698 1.194858 51 V 0.171916 1.351343 52 V 0.173279 1.563030 53 V 0.176104 1.276540 54 V 0.202033 1.723103 55 V 0.205305 1.205826 56 V 0.210670 1.601299 57 V 0.220238 1.666722 58 V 0.223643 1.690867 59 V 0.227631 1.186332 60 V 0.239909 1.564270 61 V 0.246728 1.897671 62 V 0.255221 1.660844 63 V 0.280590 1.671440 64 V 0.317110 2.495708 65 V 0.345307 1.893920 66 V 0.398420 2.188005 67 V 0.422398 2.115205 68 V 0.487664 1.683568 69 V 0.500291 1.874798 70 V 0.516236 1.797152 71 V 0.538639 1.935736 72 V 0.552032 2.649924 73 V 0.555049 2.022807 74 V 0.564197 2.301673 75 V 0.595792 2.315337 76 V 0.595979 2.435878 77 V 0.611271 2.342591 78 V 0.622508 2.207621 79 V 0.635244 2.521476 80 V 0.640673 2.283200 81 V 0.667170 2.358565 82 V 0.675205 2.460657 83 V 0.678652 2.701687 84 V 0.710874 2.371434 85 V 0.711418 2.257578 86 V 0.768229 2.206589 87 V 0.784676 2.153989 88 V 0.807887 2.693031 89 V 0.810952 2.249317 90 V 0.825031 2.395205 91 V 0.831580 2.609398 92 V 0.845350 2.784625 93 V 0.848273 2.792809 94 V 0.852542 2.492608 95 V 0.864612 2.688573 96 V 0.867537 2.607173 97 V 0.880284 2.586364 98 V 0.898995 2.533279 99 V 0.916030 2.689537 100 V 0.920730 2.403207 101 V 0.933679 2.517808 102 V 0.940873 2.862105 103 V 0.948590 2.797677 104 V 0.963654 2.540293 105 V 1.026792 2.600111 106 V 1.032073 2.802326 107 V 1.087935 2.312699 108 V 1.106566 2.872417 109 V 1.112222 3.112375 110 V 1.160032 2.386257 111 V 1.174806 2.557084 112 V 1.198254 2.562512 113 V 1.213514 2.288490 114 V 1.256028 2.482495 115 V 1.304707 2.608972 116 V 1.330208 2.550701 117 V 1.373024 2.939097 118 V 1.392211 2.868425 119 V 1.485277 2.626411 120 V 1.488907 2.678642 121 V 1.532453 2.725654 122 V 1.583303 2.743502 123 V 1.608978 2.758666 124 V 1.626667 2.900530 125 V 1.638734 2.834860 126 V 1.671441 2.897444 127 V 1.699202 2.985533 128 V 1.712295 3.009384 129 V 1.743260 2.988603 130 V 1.766140 3.038972 131 V 1.771470 3.105866 132 V 1.781181 3.047487 133 V 1.835449 3.347626 134 V 1.837239 3.057169 135 V 1.871271 3.326376 136 V 1.905991 3.274536 137 V 1.925472 3.387424 138 V 1.932739 3.290513 139 V 1.997074 3.525263 140 V 2.011353 3.876874 141 V 2.014798 3.693355 142 V 2.021768 3.390640 143 V 2.051488 3.637705 144 V 2.056784 3.502309 145 V 2.072621 3.515852 146 V 2.096421 3.527820 147 V 2.124963 3.542098 148 V 2.129598 3.629462 149 V 2.187362 3.452660 150 V 2.210561 3.741706 151 V 2.216188 3.873981 152 V 2.244064 3.806323 153 V 2.263048 3.674724 154 V 2.310635 3.759535 155 V 2.366546 3.767916 156 V 2.373204 3.814501 157 V 2.391206 3.785265 158 V 2.412355 3.733875 159 V 2.441166 4.009321 160 V 2.463047 3.895571 161 V 2.468359 3.929123 162 V 2.488345 3.944744 163 V 2.544553 3.988150 164 V 2.572880 4.036080 165 V 2.623862 4.313228 166 V 2.669987 4.162932 167 V 2.676464 4.200257 168 V 2.695469 4.183628 169 V 2.706651 4.236262 170 V 2.726962 4.238465 171 V 2.777127 4.474545 172 V 2.821793 4.340548 173 V 2.825688 4.374268 174 V 2.868960 4.647913 175 V 2.898672 4.626147 176 V 2.926742 4.663649 177 V 2.990739 4.591603 178 V 3.155987 5.126570 179 V 4.018704 10.854055 180 V 4.174555 10.154321 181 V 4.213923 10.609905 182 V 4.268074 10.215030 183 V 4.274124 10.388665 184 V 4.414535 10.638078 185 V 4.428025 10.558954 186 V 4.560039 10.554745 187 V 4.564676 10.637080 188 V 4.712796 11.132423 189 V 5.031570 12.107943 Total kinetic energy from orbitals= 4.960157298966D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|JD2615|20- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,2.0139328408,-0 .6697695409,-0.6653691651|H,2.8197239187,-1.2757734361,-1.0712890035|C ,0.7919138725,-1.295700171,-0.0257574053|H,0.8161045662,-2.3892739073, -0.048237341|C,2.0139172255,0.6697530073,-0.6654424168|H,2.8196940584, 1.2757315275,-1.0714284284|C,0.7918836177,1.2957250777,-0.0258988821|H ,0.8160489775,2.3892969052,-0.0484982948|C,-0.4328242843,-0.7773554131 ,-0.8241316059|C,-0.4328409499,0.777264402,-0.8242173551|C,0.694098396 2,-0.7772138139,1.4359959615|C,0.6940808088,0.7773958382,1.4359111836| H,-0.4055918271,-1.185626765,-1.8391296884|H,-0.4056187238,1.185426184 5,-1.839259532|H,-0.215595748,-1.1767290515,1.8959749391|H,1.540181725 9,-1.1682623764,2.0097614407|H,-0.2156216679,1.1769408647,1.895847827| H,1.5401560649,1.1685261885,2.0096328614|O,-1.6907900015,-1.144971219, -0.2568257549|O,-1.6908178416,1.144912123,-0.2569526155|C,-2.296408688 5,-0.0000039022,0.3062227341|H,-3.3645491807,-0.0000326615,0.056298666 4|H,-2.1774571598,0.0000551393,1.4025368749||Version=EM64W-G09RevD.01| State=1-A|HF=-500.58488|RMSD=8.196e-009|RMSF=5.783e-005|Dipole=0.54890 36,0.0000121,0.0426546|Quadrupole=0.3179351,-1.3381748,1.0202397,-0.00 00749,-1.6728695,0.0001068|PG=C01 [X(C9H12O2)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:12:45 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0139328408,-0.6697695409,-0.6653691651 H,0,2.8197239187,-1.2757734361,-1.0712890035 C,0,0.7919138725,-1.295700171,-0.0257574053 H,0,0.8161045662,-2.3892739073,-0.048237341 C,0,2.0139172255,0.6697530073,-0.6654424168 H,0,2.8196940584,1.2757315275,-1.0714284284 C,0,0.7918836177,1.2957250777,-0.0258988821 H,0,0.8160489775,2.3892969052,-0.0484982948 C,0,-0.4328242843,-0.7773554131,-0.8241316059 C,0,-0.4328409499,0.777264402,-0.8242173551 C,0,0.6940983962,-0.7772138139,1.4359959615 C,0,0.6940808088,0.7773958382,1.4359111836 H,0,-0.4055918271,-1.185626765,-1.8391296884 H,0,-0.4056187238,1.1854261845,-1.839259532 H,0,-0.215595748,-1.1767290515,1.8959749391 H,0,1.5401817259,-1.1682623764,2.0097614407 H,0,-0.2156216679,1.1769408647,1.895847827 H,0,1.5401560649,1.1685261885,2.0096328614 O,0,-1.6907900015,-1.144971219,-0.2568257549 O,0,-1.6908178416,1.144912123,-0.2569526155 C,0,-2.2964086885,-0.0000039022,0.3062227341 H,0,-3.3645491807,-0.0000326615,0.0562986664 H,0,-2.1774571598,0.0000551393,1.4025368749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3395 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5147 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6976 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.4098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 112.7395 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 106.3543 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 108.0655 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 110.7443 calculate D2E/DX2 analytically ! ! A9 A(9,3,11) 108.8408 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 123.8866 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 114.4098 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.6976 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.7395 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 106.3542 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 108.0654 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 109.9316 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 110.7443 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 108.8408 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.5242 calculate D2E/DX2 analytically ! ! A20 A(3,9,13) 109.4542 calculate D2E/DX2 analytically ! ! A21 A(3,9,19) 113.8926 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 111.9016 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 104.9176 calculate D2E/DX2 analytically ! ! A24 A(13,9,19) 107.1168 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 109.5243 calculate D2E/DX2 analytically ! ! A26 A(7,10,14) 109.4543 calculate D2E/DX2 analytically ! ! A27 A(7,10,20) 113.8927 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 111.9017 calculate D2E/DX2 analytically ! ! A29 A(9,10,20) 104.9174 calculate D2E/DX2 analytically ! ! A30 A(14,10,20) 107.1168 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.4863 calculate D2E/DX2 analytically ! ! A32 A(3,11,15) 109.0093 calculate D2E/DX2 analytically ! ! A33 A(3,11,16) 108.979 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 111.4021 calculate D2E/DX2 analytically ! ! A35 A(12,11,16) 110.9354 calculate D2E/DX2 analytically ! ! A36 A(15,11,16) 106.958 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(7,12,17) 109.0093 calculate D2E/DX2 analytically ! ! A39 A(7,12,18) 108.979 calculate D2E/DX2 analytically ! ! A40 A(11,12,17) 111.4021 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 110.9354 calculate D2E/DX2 analytically ! ! A42 A(17,12,18) 106.958 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1111 calculate D2E/DX2 analytically ! ! A44 A(10,20,21) 109.1112 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3213 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0672 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4948 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0674 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4951 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3616 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3633 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -121.9076 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 121.3663 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 179.5027 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) 58.9583 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,11) -57.7678 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) -179.1125 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 179.1125 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) -55.8739 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,13) 67.1497 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,19) -172.9912 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,10) -178.2123 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,13) -55.1888 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,19) 64.6704 calculate D2E/DX2 analytically ! ! D17 D(11,3,9,10) 60.3326 calculate D2E/DX2 analytically ! ! D18 D(11,3,9,13) -176.6439 calculate D2E/DX2 analytically ! ! D19 D(11,3,9,19) -56.7847 calculate D2E/DX2 analytically ! ! D20 D(1,3,11,12) 54.7939 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,15) 176.8882 calculate D2E/DX2 analytically ! ! D22 D(1,3,11,16) -66.7068 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) 178.7332 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,15) -59.1725 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,16) 57.2325 calculate D2E/DX2 analytically ! ! D26 D(9,3,11,12) -60.309 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,15) 61.7853 calculate D2E/DX2 analytically ! ! D28 D(9,3,11,16) 178.1903 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -179.5027 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,10) -58.9583 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,12) 57.7678 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.3633 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) 121.9076 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,12) -121.3663 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) 55.874 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,14) -67.1498 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,20) 172.9912 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 178.2124 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,14) 55.1886 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,20) -64.6704 calculate D2E/DX2 analytically ! ! D41 D(12,7,10,9) -60.3324 calculate D2E/DX2 analytically ! ! D42 D(12,7,10,14) 176.6438 calculate D2E/DX2 analytically ! ! D43 D(12,7,10,20) 56.7848 calculate D2E/DX2 analytically ! ! D44 D(5,7,12,11) -54.7939 calculate D2E/DX2 analytically ! ! D45 D(5,7,12,17) -176.8883 calculate D2E/DX2 analytically ! ! D46 D(5,7,12,18) 66.7068 calculate D2E/DX2 analytically ! ! D47 D(8,7,12,11) -178.7332 calculate D2E/DX2 analytically ! ! D48 D(8,7,12,17) 59.1724 calculate D2E/DX2 analytically ! ! D49 D(8,7,12,18) -57.2325 calculate D2E/DX2 analytically ! ! D50 D(10,7,12,11) 60.3089 calculate D2E/DX2 analytically ! ! D51 D(10,7,12,17) -61.7855 calculate D2E/DX2 analytically ! ! D52 D(10,7,12,18) -178.1904 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,7) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(3,9,10,14) 121.5619 calculate D2E/DX2 analytically ! ! D55 D(3,9,10,20) -122.6285 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,7) -121.5619 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,14) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,20) 115.8097 calculate D2E/DX2 analytically ! ! D59 D(19,9,10,7) 122.6283 calculate D2E/DX2 analytically ! ! D60 D(19,9,10,14) -115.8097 calculate D2E/DX2 analytically ! ! D61 D(19,9,10,20) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(3,9,19,21) 108.3289 calculate D2E/DX2 analytically ! ! D63 D(10,9,19,21) -11.4261 calculate D2E/DX2 analytically ! ! D64 D(13,9,19,21) -130.5014 calculate D2E/DX2 analytically ! ! D65 D(7,10,20,21) -108.3287 calculate D2E/DX2 analytically ! ! D66 D(9,10,20,21) 11.4263 calculate D2E/DX2 analytically ! ! D67 D(14,10,20,21) 130.5016 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,11,12,17) 120.6499 calculate D2E/DX2 analytically ! ! D70 D(3,11,12,18) -120.3139 calculate D2E/DX2 analytically ! ! D71 D(15,11,12,7) -120.6498 calculate D2E/DX2 analytically ! ! D72 D(15,11,12,17) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(15,11,12,18) 119.0362 calculate D2E/DX2 analytically ! ! D74 D(16,11,12,7) 120.314 calculate D2E/DX2 analytically ! ! D75 D(16,11,12,17) -119.036 calculate D2E/DX2 analytically ! ! D76 D(16,11,12,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.0832 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 137.6742 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -102.0826 calculate D2E/DX2 analytically ! ! D80 D(10,20,21,19) -19.0833 calculate D2E/DX2 analytically ! ! D81 D(10,20,21,22) -137.6741 calculate D2E/DX2 analytically ! ! D82 D(10,20,21,23) 102.0824 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013933 -0.669770 -0.665369 2 1 0 2.819724 -1.275773 -1.071289 3 6 0 0.791914 -1.295700 -0.025757 4 1 0 0.816105 -2.389274 -0.048237 5 6 0 2.013917 0.669753 -0.665442 6 1 0 2.819694 1.275732 -1.071428 7 6 0 0.791884 1.295725 -0.025899 8 1 0 0.816049 2.389297 -0.048498 9 6 0 -0.432824 -0.777355 -0.824132 10 6 0 -0.432841 0.777264 -0.824217 11 6 0 0.694098 -0.777214 1.435996 12 6 0 0.694081 0.777396 1.435911 13 1 0 -0.405592 -1.185627 -1.839130 14 1 0 -0.405619 1.185426 -1.839260 15 1 0 -0.215596 -1.176729 1.895975 16 1 0 1.540182 -1.168262 2.009761 17 1 0 -0.215622 1.176941 1.895848 18 1 0 1.540156 1.168526 2.009633 19 8 0 -1.690790 -1.144971 -0.256826 20 8 0 -1.690818 1.144912 -0.256953 21 6 0 -2.296409 -0.000004 0.306223 22 1 0 -3.364549 -0.000033 0.056299 23 1 0 -2.177457 0.000055 1.402537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.514669 2.281567 0.000000 4 H 2.184568 2.510181 1.094072 0.000000 5 C 1.339523 2.144553 2.401145 3.342655 0.000000 6 H 2.144553 2.551505 3.437671 4.300413 1.086881 7 C 2.401145 3.437671 2.591425 3.685146 1.514669 8 H 3.342655 4.300413 3.685146 4.778571 2.184569 9 C 2.454262 3.299784 1.551150 2.181769 2.847077 10 C 2.847076 3.854243 2.536680 3.491271 2.454260 11 C 2.483796 3.324654 1.554065 2.194669 2.872573 12 C 2.872573 3.875554 2.538459 3.499340 2.483796 13 H 2.738233 3.316680 2.175880 2.479638 3.267109 14 H 3.267109 4.129179 3.298312 4.180771 2.738233 15 H 3.433408 4.245896 2.173082 2.512893 3.865370 16 H 2.762111 3.337912 2.172437 2.500103 3.280159 17 H 3.865370 4.902350 3.289627 4.190682 3.433408 18 H 3.280157 4.135695 3.282543 4.173371 2.762110 19 O 3.757352 4.585324 2.497985 2.806478 4.145485 20 O 4.145486 5.183421 3.489125 4.338052 3.757353 21 C 4.468962 5.449765 3.365528 3.939796 4.468962 22 H 5.467853 6.414375 4.354500 4.816354 5.467854 23 H 4.721509 5.720085 3.540646 4.095736 4.721510 6 7 8 9 10 6 H 0.000000 7 C 2.281567 0.000000 8 H 2.510181 1.094072 0.000000 9 C 3.854244 2.536680 3.491272 0.000000 10 C 3.299783 1.551149 2.181769 1.554620 0.000000 11 C 3.875554 2.538459 3.499341 2.525496 2.965630 12 C 3.324654 1.554065 2.194669 2.965630 2.525497 13 H 4.129179 3.298312 4.180771 1.094371 2.209917 14 H 3.316679 2.175880 2.479638 2.209918 1.094371 15 H 4.902349 3.289627 4.190681 2.757837 3.356297 16 H 4.135697 3.282544 4.173371 3.475127 3.963500 17 H 4.245896 2.173082 2.512893 3.356298 2.757840 18 H 3.337911 2.172437 2.500103 3.963499 3.475127 19 O 5.183420 3.489125 4.338052 1.428095 2.366296 20 O 4.585325 2.497987 2.806480 2.366295 1.428097 21 C 5.449764 3.365526 3.939794 2.314071 2.314071 22 H 6.414375 4.354501 4.816355 3.158227 3.158229 23 H 5.720085 3.540646 4.095737 2.933626 2.933628 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 H 3.478874 3.973491 0.000000 14 H 3.973491 3.478875 2.371053 0.000000 15 H 1.094868 2.204036 3.739944 4.423558 0.000000 16 H 1.094524 2.197903 4.312806 4.913344 1.759481 17 H 2.204036 1.094868 4.423559 3.739946 2.353670 18 H 2.197903 1.094524 4.913343 4.312806 2.931860 19 O 2.947640 3.499780 2.038890 3.096210 2.609934 20 O 3.499781 2.947643 3.096208 2.038890 3.493050 21 C 3.289920 3.289920 3.095711 3.095711 2.870849 22 H 4.356627 4.356627 3.708600 3.708601 3.832092 23 H 2.975079 2.975080 3.879916 3.879918 2.340342 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 2.336789 1.759481 0.000000 19 O 3.946788 3.493050 4.574726 0.000000 20 O 4.574727 2.609939 3.946791 2.289883 0.000000 21 C 4.357327 2.870850 4.357327 1.412355 1.412352 22 H 5.407140 3.832095 5.407141 2.051926 2.051926 23 H 3.943923 2.340345 3.943924 2.073985 2.073987 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.102748 1.794866 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 -2.018663 0.669760 -0.669535 2 1 0 -2.823924 1.275751 -1.076524 3 6 0 -0.797459 1.295713 -0.028389 4 1 0 -0.821608 2.389285 -0.050961 5 6 0 -2.018662 -0.669762 -0.669534 6 1 0 -2.823924 -1.275754 -1.076521 7 6 0 -0.797459 -1.295713 -0.028386 8 1 0 -0.821608 -2.389286 -0.050956 9 6 0 0.428298 0.777309 -0.825160 10 6 0 0.428296 -0.777311 -0.825159 11 6 0 -0.701528 0.777306 1.433518 12 6 0 -0.701528 -0.777303 1.433519 13 1 0 0.402374 1.185524 -1.840215 14 1 0 0.402374 -1.185529 -1.840213 15 1 0 0.207579 1.176837 1.894643 16 1 0 -1.548343 1.168397 2.006174 17 1 0 0.207578 -1.176833 1.894647 18 1 0 -1.548344 -1.168392 2.006175 19 8 0 1.685538 1.144942 -0.256259 20 8 0 1.685539 -1.144941 -0.256258 21 6 0 2.290419 -0.000001 0.307631 22 1 0 3.358880 0.000001 0.059079 23 1 0 2.170059 0.000002 1.403791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115335 1.1809782 1.0821574 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814719299163 1.265663888536 -1.265238601991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.814719299163 1.265663888536 -1.265238601991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.814719299163 1.265663888536 -1.265238601991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814719299163 1.265663888536 -1.265238601991 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.336443594216 2.410820256548 -2.034335406142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.336443594216 2.410820256548 -2.034335406142 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.506979083149 2.448541838577 -0.053647513422 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.506979083149 2.448541838577 -0.053647513422 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.506979083149 2.448541838577 -0.053647513422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.506979083149 2.448541838577 -0.053647513422 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.552614090837 4.515094868339 -0.096302197989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.552614090837 4.515094868339 -0.096302197989 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.814719209538 -1.265666880421 -1.265236044415 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.814719209538 -1.265666880421 -1.265236044415 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.814719209538 -1.265666880421 -1.265236044415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.814719209538 -1.265666880421 -1.265236044415 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -5.336443203470 -2.410825358820 -2.034330337953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -5.336443203470 -2.410825358820 -2.034330337953 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.506978823903 -2.448542182818 -0.053642121518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.506978823903 -2.448542182818 -0.053642121518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.506978823903 -2.448542182818 -0.053642121518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.506978823903 -2.448542182818 -0.053642121518 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.552613992483 -4.515095288068 -0.096292391040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.552613992483 -4.515095288068 -0.096292391040 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.809365594486 1.468901282588 -1.559326823183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 0.809365594486 1.468901282588 -1.559326823183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 0.809365594486 1.468901282588 -1.559326823183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.809365594486 1.468901282588 -1.559326823183 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 0.809362946764 -1.468904413277 -1.559325247402 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 0.809362946764 -1.468904413277 -1.559325247402 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 0.809362946764 -1.468904413277 -1.559325247402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 0.809362946764 -1.468904413277 -1.559325247402 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.325695160808 1.468896321245 2.708955777280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.325695160808 1.468896321245 2.708955777280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.325695160808 1.468896321245 2.708955777280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.325695160808 1.468896321245 2.708955777280 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.325696068827 -1.468890169249 2.708959189511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.325696068827 -1.468890169249 2.708959189511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.325696068827 -1.468890169249 2.708959189511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.325696068827 -1.468890169249 2.708959189511 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.760377043903 2.240316095106 -3.477502713573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.760377043903 2.240316095106 -3.477502713573 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.760375798122 -2.240324632872 -3.477498533896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.760375798122 -2.240324632872 -3.477498533896 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.392268280755 2.223899140409 3.580355926010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.392268280755 2.223899140409 3.580355926010 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.925944001288 2.207949975600 3.791119182540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.925944001288 2.207949975600 3.791119182540 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.392265566351 -2.223892415167 3.580363436128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.392265566351 -2.223892415167 3.580363436128 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.925946828325 -2.207940449407 3.791122143112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.925946828325 -2.207940449407 3.791122143112 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185205106408 2.163626560201 -0.484259533496 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.185205106408 2.163626560201 -0.484259533496 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.185205106408 2.163626560201 -0.484259533496 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185205106408 2.163626560201 -0.484259533496 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.185207429555 -2.163625839336 -0.484258255101 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.185207429555 -2.163625839336 -0.484258255101 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.185207429555 -2.163625839336 -0.484258255101 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.185207429555 -2.163625839336 -0.484258255101 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.328265320780 -0.000002135228 0.581337861723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.328265320780 -0.000002135228 0.581337861723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.328265320780 -0.000002135228 0.581337861723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.328265320780 -0.000002135228 0.581337861723 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.347363437402 0.000002451550 0.111643503118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.347363437402 0.000002451550 0.111643503118 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.100817996528 0.000004290155 2.652780838964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.100817996528 0.000004290155 2.652780838964 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8643616624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 2\Endo\exo_b3lyp_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879953 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-13 6.10D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33596 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22364 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48766 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67520 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89899 0.91603 0.92073 0.93368 Alpha virt. eigenvalues -- 0.94087 0.94859 0.96365 1.02679 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10657 1.11222 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25603 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37302 1.39221 1.48528 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62667 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71230 1.74326 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05678 2.07262 2.09642 Alpha virt. eigenvalues -- 2.12496 2.12960 2.18736 2.21056 2.21619 Alpha virt. eigenvalues -- 2.24406 2.26305 2.31063 2.36655 2.37320 Alpha virt. eigenvalues -- 2.39121 2.41236 2.44117 2.46305 2.46836 Alpha virt. eigenvalues -- 2.48834 2.54455 2.57288 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82179 2.82569 2.86896 2.89867 2.92674 Alpha virt. eigenvalues -- 2.99074 3.15599 4.01870 4.17456 4.21392 Alpha virt. eigenvalues -- 4.26807 4.27412 4.41453 4.42803 4.56004 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00099 -0.00050 0.00015 0.00059 -0.00006 7 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 8 3PY -0.00029 -0.00005 -0.00029 0.00011 0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00003 16 2 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 17 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 18 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 19 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 20 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 21 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 22 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 23 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 24 3PX 0.00014 -0.00026 -0.00031 0.00183 0.00257 25 3PY 0.00019 -0.00003 0.00080 -0.00067 -0.00225 26 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 27 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 28 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 29 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 30 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 31 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 32 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 33 4 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 34 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 35 5 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 36 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 37 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 38 2PY -0.00001 0.00001 -0.00005 -0.00002 -0.00004 39 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 40 3S -0.00103 -0.00042 0.00015 0.00059 0.00007 41 3PX -0.00060 -0.00023 0.00033 0.00023 -0.00018 42 3PY -0.00029 0.00007 0.00029 -0.00011 0.00053 43 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 44 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 45 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 46 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 47 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 48 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 49 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 50 6 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 51 2S -0.00017 -0.00003 0.00018 0.00000 0.00004 52 7 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 53 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 54 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 55 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 56 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 57 3S 0.00049 0.00010 -0.00126 0.00329 -0.00682 58 3PX -0.00016 -0.00025 -0.00031 0.00184 -0.00257 59 3PY 0.00019 0.00002 -0.00080 0.00067 -0.00225 60 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 61 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 62 4YY 0.00003 0.00002 0.00003 -0.00012 0.00023 63 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 64 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 65 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 66 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 69 9 C 1S -0.00001 0.00000 -0.00016 0.70176 0.70304 70 2S -0.00010 0.00018 -0.00039 0.03509 0.03659 71 2PX -0.00024 0.00021 0.00001 0.00041 0.00030 72 2PY -0.00009 0.00010 0.00015 -0.00009 0.00004 73 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 74 3S 0.00164 -0.00131 0.00126 -0.01051 -0.02626 75 3PX 0.00125 -0.00071 0.00074 0.00038 0.00034 76 3PY 0.00023 -0.00039 -0.00050 -0.00065 0.00514 77 3PZ 0.00051 -0.00017 0.00090 -0.00151 -0.00481 78 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 79 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 80 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00570 81 4XY -0.00006 0.00008 -0.00003 0.00006 -0.00001 82 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 83 4YZ -0.00002 0.00005 -0.00001 -0.00011 0.00003 84 10 C 1S 0.00001 0.00000 -0.00016 0.70267 -0.70213 85 2S 0.00012 0.00017 -0.00039 0.03514 -0.03654 86 2PX 0.00026 0.00019 0.00001 0.00041 -0.00030 87 2PY -0.00010 -0.00009 -0.00015 0.00009 0.00004 88 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 89 3S -0.00173 -0.00119 0.00126 -0.01054 0.02625 90 3PX -0.00130 -0.00062 0.00074 0.00038 -0.00034 91 3PY 0.00025 0.00037 0.00050 0.00064 0.00514 92 3PZ -0.00052 -0.00013 0.00090 -0.00151 0.00480 93 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 94 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00581 95 4ZZ 0.00004 0.00002 -0.00005 -0.00609 0.00569 96 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 97 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 98 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 99 11 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 100 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 101 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 102 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 103 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 104 3S 0.00014 0.00037 0.00102 0.00002 0.00081 105 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 106 3PY -0.00008 0.00003 0.00011 -0.00016 -0.00106 107 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 108 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 109 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 110 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 111 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 112 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 113 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 114 12 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 115 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 116 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 117 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 118 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 119 3S -0.00011 0.00038 0.00102 0.00002 -0.00081 120 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 121 3PY -0.00009 -0.00002 -0.00011 0.00016 -0.00106 122 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 123 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 124 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 125 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 126 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 127 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 128 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 129 13 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 130 2S 0.00002 0.00009 0.00025 0.00147 0.00095 131 14 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 132 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 133 15 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 134 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 135 16 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 136 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 137 17 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 138 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 139 18 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 140 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 141 19 O 1S -0.67543 0.72748 -0.00008 -0.00007 -0.00019 142 2S -0.01745 0.01888 -0.00003 -0.00010 -0.00066 143 2PX 0.00022 -0.00023 -0.00010 0.00009 0.00006 144 2PY 0.00057 -0.00059 0.00002 -0.00001 0.00002 145 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00914 0.00969 0.00133 0.00108 0.00555 147 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 148 3PY 0.00021 -0.00039 0.00027 0.00042 -0.00060 149 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 150 4XX 0.00564 -0.00604 -0.00018 -0.00036 -0.00054 151 4YY 0.00562 -0.00613 -0.00050 -0.00005 -0.00049 152 4ZZ 0.00562 -0.00603 0.00000 -0.00017 -0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 155 4YZ -0.00002 0.00002 0.00022 -0.00002 -0.00009 156 20 O 1S 0.72748 0.67544 -0.00008 -0.00007 0.00019 157 2S 0.01880 0.01754 -0.00003 -0.00010 0.00066 158 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 159 2PY 0.00062 0.00054 -0.00002 0.00001 0.00002 160 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 161 3S 0.00984 0.00899 0.00133 0.00109 -0.00555 162 3PX -0.00034 -0.00019 0.00062 -0.00055 0.00151 163 3PY 0.00024 0.00037 -0.00027 -0.00042 -0.00060 164 3PZ -0.00007 -0.00008 0.00032 -0.00027 0.00005 165 4XX -0.00607 -0.00561 -0.00018 -0.00036 0.00054 166 4YY -0.00606 -0.00569 -0.00050 -0.00005 0.00049 167 4ZZ -0.00605 -0.00560 0.00000 -0.00017 0.00042 168 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 169 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 170 4YZ -0.00002 -0.00002 -0.00022 0.00002 -0.00009 171 21 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 172 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 173 2PX -0.00001 -0.00018 -0.00080 0.00003 0.00000 174 2PY -0.00043 0.00002 0.00000 0.00000 -0.00016 175 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00011 -0.00297 -0.01388 0.00267 0.00000 177 3PX 0.00002 0.00054 0.00080 -0.00169 0.00000 178 3PY 0.00121 -0.00004 0.00000 0.00000 -0.00002 179 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 180 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 181 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 182 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 183 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 185 4YZ 0.00015 -0.00001 0.00000 0.00000 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-0.030501 8 H -0.000168 -0.004994 -0.000134 -0.000145 -0.001200 -0.002393 9 C 0.375346 -0.036502 -0.009896 0.004510 0.002526 0.000201 10 C -0.036502 0.375346 0.002526 0.000201 -0.009896 0.004510 11 C 0.006121 0.000110 0.362107 0.368588 -0.032806 -0.030335 12 C 0.000110 0.006121 -0.032806 -0.030336 0.362107 0.368588 13 H 0.615023 -0.006016 0.000255 -0.000159 -0.000040 0.000008 14 H -0.006016 0.615022 -0.000040 0.000008 0.000255 -0.000159 15 H 0.000255 -0.000040 0.587256 -0.035696 -0.009995 0.004162 16 H -0.000159 0.000008 -0.035696 0.591213 0.004162 -0.010652 17 H -0.000040 0.000255 -0.009995 0.004162 0.587256 -0.035696 18 H 0.000008 -0.000159 0.004162 -0.010652 -0.035696 0.591213 19 O -0.042462 0.002697 0.009465 0.000158 -0.000390 -0.000019 20 O 0.002697 -0.042462 -0.000390 -0.000019 0.009465 0.000158 21 C 0.005693 0.005693 -0.000479 0.000015 -0.000479 0.000015 22 H 0.000248 0.000248 0.000119 -0.000002 0.000119 -0.000002 23 H -0.000608 -0.000608 0.000190 0.000022 0.000190 0.000022 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C -0.045180 -0.001098 0.001078 -0.000426 0.002673 4 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 5 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 6 H 0.000003 -0.000051 0.000001 0.000000 0.000000 7 C -0.001098 -0.045180 0.001078 -0.000426 0.002673 8 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 9 C 0.227042 -0.032033 -0.057767 0.002827 0.002016 10 C -0.032033 0.227041 -0.057768 0.002827 0.002016 11 C -0.001635 0.000883 0.000603 0.000148 -0.001132 12 C 0.000883 -0.001635 0.000603 0.000148 -0.001132 13 H -0.042462 0.002697 0.005693 0.000248 -0.000608 14 H 0.002697 -0.042462 0.005693 0.000248 -0.000608 15 H 0.009465 -0.000390 -0.000479 0.000119 0.000190 16 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 17 H -0.000390 0.009465 -0.000479 0.000119 0.000190 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257484 -0.048500 0.264205 -0.033607 -0.053398 20 O -0.048500 8.257482 0.264206 -0.033607 -0.053397 21 C 0.264205 0.264206 4.641933 0.373218 0.352796 22 H -0.033607 -0.033607 0.373218 0.617928 -0.073489 23 H -0.053398 -0.053397 0.352796 -0.073489 0.701753 Mulliken charges: 1 1 C -0.118214 2 H 0.130734 3 C -0.148799 4 H 0.129800 5 C -0.118215 6 H 0.130734 7 C -0.148799 8 H 0.129800 9 C 0.126697 10 C 0.126697 11 C -0.280856 12 C -0.280856 13 H 0.141221 14 H 0.141221 15 H 0.150713 16 H 0.141594 17 H 0.150713 18 H 0.141594 19 O -0.507649 20 O -0.507648 21 C 0.206331 22 H 0.143699 23 H 0.119489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 3 C -0.018999 5 C 0.012519 7 C -0.018999 9 C 0.267918 10 C 0.267918 11 C 0.011450 12 C 0.011450 19 O -0.507649 20 O -0.507648 21 C 0.469519 APT charges: 1 1 C -0.029105 2 H 0.006838 3 C 0.045599 4 H -0.046242 5 C -0.029105 6 H 0.006838 7 C 0.045599 8 H -0.046242 9 C 0.439921 10 C 0.439921 11 C 0.072402 12 C 0.072402 13 H -0.066564 14 H -0.066563 15 H -0.023012 16 H -0.039032 17 H -0.023012 18 H -0.039032 19 O -0.690664 20 O -0.690666 21 C 0.841469 22 H -0.076024 23 H -0.105725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 3 C -0.000643 5 C -0.022267 7 C -0.000643 9 C 0.373357 10 C 0.373358 11 C 0.010358 12 C 0.010358 19 O -0.690664 20 O -0.690666 21 C 0.659720 Electronic spatial extent (au): = 1323.8449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3953 Y= 0.0000 Z= 0.1066 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4588 YY= -66.6806 ZZ= -63.5027 XY= 0.0000 XZ= 2.2488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4219 YY= -1.7999 ZZ= 1.3780 XY= 0.0000 XZ= 2.2488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0247 YYY= 0.0000 ZZZ= -2.8500 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5928 XZZ= 5.9714 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7201 YYYY= -446.1393 ZZZZ= -383.2042 XXXY= 0.0000 XXXZ= 18.3409 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7462 ZZZY= 0.0000 XXYY= -234.1663 XXZZ= -209.6020 YYZZ= -135.7994 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768643616624D+02 E-N=-2.518920983858D+03 KE= 4.960157295000D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276280 15.888567 4 O -10.237984 15.886701 5 O -10.237801 15.895173 6 O -10.192158 15.895091 7 O -10.192129 15.885741 8 O -10.185319 15.874786 9 O -10.184477 15.888910 10 O -10.182568 15.882785 11 O -10.182386 15.889138 12 O -1.082178 2.272911 13 O -0.991859 2.736007 14 O -0.862672 1.369836 15 O -0.752368 1.586344 16 O -0.749560 1.504889 17 O -0.741180 1.507910 18 O -0.641569 1.710415 19 O -0.618470 1.581104 20 O -0.592239 1.505122 21 O -0.587800 1.480882 22 O -0.527941 1.019404 23 O -0.509538 1.090739 24 O -0.497698 1.537384 25 O -0.485261 1.473042 26 O -0.448347 1.147809 27 O -0.437969 1.530492 28 O -0.433321 1.391096 29 O -0.405294 1.380828 30 O -0.405042 1.341034 31 O -0.394951 1.177138 32 O -0.386047 1.201131 33 O -0.376011 1.489386 34 O -0.351924 1.595982 35 O -0.335964 2.232667 36 O -0.323679 1.652475 37 O -0.307106 1.458523 38 O -0.299961 1.564005 39 O -0.262197 2.081930 40 O -0.261257 1.597061 41 O -0.237731 1.751540 42 V 0.012002 1.420131 43 V 0.081307 0.928602 44 V 0.101527 1.057180 45 V 0.109086 0.991383 46 V 0.130881 1.875043 47 V 0.135918 1.155836 48 V 0.140622 1.546604 49 V 0.144997 1.066051 50 V 0.154698 1.194859 51 V 0.171916 1.351344 52 V 0.173279 1.563029 53 V 0.176104 1.276540 54 V 0.202033 1.723100 55 V 0.205305 1.205826 56 V 0.210670 1.601301 57 V 0.220238 1.666721 58 V 0.223643 1.690868 59 V 0.227631 1.186332 60 V 0.239909 1.564269 61 V 0.246728 1.897672 62 V 0.255221 1.660844 63 V 0.280590 1.671440 64 V 0.317110 2.495707 65 V 0.345307 1.893920 66 V 0.398420 2.188005 67 V 0.422398 2.115205 68 V 0.487664 1.683567 69 V 0.500291 1.874798 70 V 0.516236 1.797151 71 V 0.538639 1.935737 72 V 0.552032 2.649924 73 V 0.555049 2.022808 74 V 0.564197 2.301674 75 V 0.595792 2.315338 76 V 0.595979 2.435879 77 V 0.611271 2.342591 78 V 0.622508 2.207621 79 V 0.635244 2.521475 80 V 0.640673 2.283200 81 V 0.667170 2.358565 82 V 0.675205 2.460657 83 V 0.678652 2.701687 84 V 0.710874 2.371434 85 V 0.711418 2.257578 86 V 0.768229 2.206589 87 V 0.784676 2.153989 88 V 0.807887 2.693030 89 V 0.810952 2.249317 90 V 0.825031 2.395206 91 V 0.831580 2.609397 92 V 0.845350 2.784623 93 V 0.848273 2.792811 94 V 0.852542 2.492608 95 V 0.864612 2.688573 96 V 0.867537 2.607173 97 V 0.880284 2.586364 98 V 0.898995 2.533280 99 V 0.916030 2.689537 100 V 0.920730 2.403207 101 V 0.933679 2.517808 102 V 0.940873 2.862106 103 V 0.948590 2.797676 104 V 0.963653 2.540293 105 V 1.026792 2.600111 106 V 1.032073 2.802327 107 V 1.087935 2.312699 108 V 1.106566 2.872417 109 V 1.112222 3.112375 110 V 1.160032 2.386256 111 V 1.174806 2.557084 112 V 1.198254 2.562512 113 V 1.213514 2.288490 114 V 1.256028 2.482495 115 V 1.304707 2.608972 116 V 1.330208 2.550701 117 V 1.373024 2.939097 118 V 1.392211 2.868425 119 V 1.485277 2.626411 120 V 1.488907 2.678642 121 V 1.532453 2.725654 122 V 1.583303 2.743502 123 V 1.608978 2.758666 124 V 1.626667 2.900530 125 V 1.638733 2.834860 126 V 1.671441 2.897444 127 V 1.699202 2.985533 128 V 1.712295 3.009384 129 V 1.743260 2.988603 130 V 1.766140 3.038972 131 V 1.771470 3.105866 132 V 1.781181 3.047487 133 V 1.835449 3.347626 134 V 1.837239 3.057169 135 V 1.871271 3.326376 136 V 1.905991 3.274536 137 V 1.925472 3.387424 138 V 1.932739 3.290513 139 V 1.997074 3.525260 140 V 2.011353 3.876877 141 V 2.014798 3.693355 142 V 2.021768 3.390640 143 V 2.051488 3.637705 144 V 2.056784 3.502309 145 V 2.072621 3.515852 146 V 2.096421 3.527820 147 V 2.124963 3.542098 148 V 2.129598 3.629462 149 V 2.187362 3.452660 150 V 2.210561 3.741706 151 V 2.216188 3.873981 152 V 2.244064 3.806323 153 V 2.263048 3.674725 154 V 2.310635 3.759535 155 V 2.366546 3.767916 156 V 2.373204 3.814501 157 V 2.391206 3.785265 158 V 2.412355 3.733875 159 V 2.441166 4.009321 160 V 2.463047 3.895572 161 V 2.468359 3.929122 162 V 2.488345 3.944744 163 V 2.544553 3.988150 164 V 2.572880 4.036080 165 V 2.623862 4.313228 166 V 2.669987 4.162932 167 V 2.676464 4.200257 168 V 2.695469 4.183628 169 V 2.706651 4.236262 170 V 2.726962 4.238465 171 V 2.777127 4.474545 172 V 2.821793 4.340548 173 V 2.825688 4.374268 174 V 2.868960 4.647913 175 V 2.898672 4.626147 176 V 2.926743 4.663649 177 V 2.990739 4.591603 178 V 3.155987 5.126570 179 V 4.018704 10.854055 180 V 4.174555 10.154320 181 V 4.213923 10.609905 182 V 4.268074 10.215030 183 V 4.274124 10.388665 184 V 4.414535 10.638077 185 V 4.428025 10.558954 186 V 4.560039 10.554745 187 V 4.564676 10.637080 188 V 4.712796 11.132423 189 V 5.031570 12.107943 Total kinetic energy from orbitals= 4.960157295000D+02 Exact polarizability: 96.228 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.568 10.747 0.000 114.202 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 --- -9.0918 -1.6430 -0.0008 -0.0005 -0.0004 6.7786 Low frequencies --- 109.2511 159.3403 236.6397 Diagonal vibrational polarizability: 12.1087250 3.4677703 9.8098866 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 -- 109.2492 159.3383 236.6390 Red. masses -- 5.2665 2.3094 4.1919 Frc consts -- 0.0370 0.0345 0.1383 IR Inten -- 0.0513 7.8256 4.4590 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 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 5 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 11 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 12 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 14 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 15 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 16 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 250.3994 349.9525 366.8493 Red. masses -- 1.8142 2.4554 4.5030 Frc consts -- 0.0670 0.1772 0.3570 IR Inten -- 0.0721 1.3652 0.0511 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 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 5 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 8 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 11 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 12 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 13 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 14 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 15 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 16 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 20 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2776 489.1045 584.4471 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4110 1.9147 0.3598 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 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 3 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 4 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 5 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 8 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 9 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 10 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 11 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 12 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 13 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 14 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 15 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 16 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 17 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 18 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 19 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 20 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.1123 638.8546 717.0257 Red. masses -- 3.7256 5.9224 1.5321 Frc consts -- 0.8468 1.4241 0.4641 IR Inten -- 0.3718 4.0466 37.2605 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 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 3 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 4 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 5 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 6 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 7 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 8 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 9 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 10 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 11 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 12 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 13 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 14 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 15 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 16 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 17 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 19 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 20 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0099 793.4585 797.3701 Red. masses -- 9.8978 5.1449 3.9114 Frc consts -- 3.2281 1.9084 1.4652 IR Inten -- 0.2187 5.1105 0.0242 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 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 3 6 -0.04 0.04 0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 1 -0.16 0.04 0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 5 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 6 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 7 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 0.08 0.20 0.02 8 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 0.20 0.20 0.04 9 6 0.12 0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 10 6 0.12 -0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 11 6 0.00 0.01 0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 12 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 13 1 0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 14 1 0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 0.25 0.13 15 1 0.01 0.02 0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 16 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 17 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 18 1 0.02 0.00 0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 21 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 22 1 -0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 23 1 -0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7653 835.2481 870.3170 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0805 0.9760 IR Inten -- 7.4268 4.5297 7.1573 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 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 5 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 6 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 7 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 8 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 11 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 12 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 13 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 14 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 15 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 16 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 17 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4316 962.5387 964.1262 Red. masses -- 2.2587 2.4480 1.3996 Frc consts -- 1.2072 1.3363 0.7665 IR Inten -- 14.9431 0.2370 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 2 1 0.35 0.22 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 3 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 5 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 6 1 -0.35 0.22 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 7 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 8 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 9 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 10 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 11 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 12 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 13 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 14 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 15 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 16 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 17 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 -0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5971 999.4861 1025.1735 Red. masses -- 2.7324 4.8958 4.5440 Frc consts -- 1.5702 2.8816 2.8137 IR Inten -- 37.0419 16.5670 10.8276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 3 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 5 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 6 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 8 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 9 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 11 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 12 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 13 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 14 1 0.27 0.01 0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 15 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 16 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 17 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 18 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8146 1052.1406 1066.6881 Red. masses -- 2.4749 2.1471 3.1886 Frc consts -- 1.5464 1.4004 2.1376 IR Inten -- 8.0645 1.0809 11.8261 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 1 0.06 0.20 0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 3 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 4 1 0.04 -0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 5 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 6 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 7 6 0.08 0.05 0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 8 1 0.04 0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 9 6 -0.05 0.10 0.01 -0.07 0.05 0.07 0.16 0.05 0.07 10 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 11 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 -0.12 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 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 14 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 15 1 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 16 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 17 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 18 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 19 8 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 20 8 0.02 0.02 0.01 0.00 0.01 0.02 0.11 0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 28 29 30 A A A Frequencies -- 1092.5932 1117.5079 1138.2017 Red. masses -- 2.8446 2.7907 2.1682 Frc consts -- 2.0008 2.0534 1.6550 IR Inten -- 24.3634 12.6126 130.1576 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 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 3 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 4 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 5 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 6 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 7 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 8 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 9 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 10 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 11 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 12 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 13 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 14 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 15 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 16 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 17 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 18 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 20 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 21 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 22 1 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.23 23 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0948 1169.3513 1191.1974 Red. masses -- 1.2979 1.0813 2.0018 Frc consts -- 1.0203 0.8711 1.6736 IR Inten -- 26.5822 8.3555 111.1452 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 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 3 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 4 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 5 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 6 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 7 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 8 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 9 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 10 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 11 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 14 1 0.04 0.23 -0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 15 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.04 16 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 -0.01 0.05 -0.04 17 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 18 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 -0.01 -0.05 -0.04 19 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 20 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.37 0.00 -0.62 23 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3882 1219.2259 1268.6901 Red. masses -- 1.2854 1.0610 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3868 0.0095 0.1985 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 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 5 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 6 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 7 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 8 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 13 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 14 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 15 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 16 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 17 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1740 1303.4469 1326.1234 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0153 0.5969 0.2785 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 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 0.11 0.13 0.05 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 -0.08 0.01 -0.01 4 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 0.33 0.02 0.14 5 6 -0.03 0.03 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 6 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 -0.11 0.13 -0.05 7 6 0.11 0.02 0.02 0.02 0.00 -0.11 0.08 0.01 0.01 8 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 -0.33 0.02 -0.14 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 -0.01 -0.03 -0.02 10 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 0.01 -0.03 0.02 11 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 -0.01 0.01 0.01 12 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 0.01 0.01 -0.01 13 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 0.33 0.26 0.09 14 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 -0.33 0.26 -0.09 15 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 0.01 -0.23 0.15 16 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 0.21 -0.11 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 -0.01 -0.23 -0.15 18 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 0.21 0.11 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.2168 1348.1785 1372.8981 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8451 IR Inten -- 0.7120 0.0030 0.3686 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 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 4 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 5 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 6 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 7 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 8 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 9 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 10 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 11 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 13 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 14 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 15 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 16 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 17 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 18 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 20 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6245 1394.4744 1397.2916 Red. masses -- 1.2490 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2774 0.2829 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 2 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 3 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 4 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 5 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 6 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 7 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 8 1 -0.03 0.03 0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 9 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 10 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 11 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 12 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 13 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 14 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 15 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 16 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 17 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 19 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 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 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5459 1458.1089 1523.1309 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5757 9.2593 1.1208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.20 0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 3 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 5 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 7 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 8 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 9 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 11 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 13 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 14 1 0.35 0.20 -0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 15 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 16 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 0.24 0.28 17 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9179 1590.6015 1688.6065 Red. masses -- 1.0979 1.0941 5.7208 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4798 4.9378 1.0690 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 4 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 11 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 12 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 13 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 14 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 15 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 16 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 17 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 18 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 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 6 -0.01 0.00 -0.01 0.07 0.00 0.05 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 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3842 3066.3949 3068.1716 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0784 IR Inten -- 101.8414 16.5095 90.1046 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 1 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 14 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 15 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 17 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 19 8 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 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 23 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 55 56 57 A A A Frequencies -- 3073.4633 3076.0778 3087.0697 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0510 5.9233 6.1027 IR Inten -- 1.7490 33.6748 75.0952 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 11 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 12 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 13 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 14 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 15 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 16 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 17 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8727 3099.6227 3100.3813 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2308 0.1975 5.4443 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 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 14 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 15 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 16 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 -0.09 0.04 0.06 17 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 18 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 19 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0384 3183.2207 3205.5112 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4653 8.3750 31.6072 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 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 6 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 897.196671528.174811667.72521 X 0.99994 0.00000 0.01112 Y 0.00000 1.00000 0.00000 Z -0.01112 0.00000 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) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01153 1.18098 1.08216 Zero-point vibrational energy 525831.8 (Joules/Mol) 125.67682 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.19 229.25 340.47 360.27 503.50 (Kelvin) 527.81 571.59 703.71 840.89 893.64 919.17 1031.64 1070.46 1141.61 1147.24 1198.16 1201.73 1252.19 1370.33 1384.88 1387.16 1420.93 1438.04 1474.99 1481.67 1513.79 1534.72 1572.00 1607.84 1637.62 1661.92 1682.43 1713.87 1738.60 1754.19 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.29 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.03 2288.52 2429.53 4290.98 4411.85 4414.41 4422.02 4425.78 4441.60 4454.26 4459.66 4460.75 4487.60 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209268 Thermal correction to Gibbs Free Energy= 0.167556 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375612 Sum of electronic and thermal Free Energies= -500.417324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.791 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.608 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.558 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.850592D-77 -77.070279 -177.460875 Total V=0 0.112553D+16 15.051359 34.657035 Vib (Bot) 0.213159D-90 -90.671297 -208.778377 Vib (Bot) 1 0.187502D+01 0.273006 0.628619 Vib (Bot) 2 0.126904D+01 0.103475 0.238260 Vib (Bot) 3 0.829869D+00 -0.080991 -0.186488 Vib (Bot) 4 0.779294D+00 -0.108298 -0.249366 Vib (Bot) 5 0.527229D+00 -0.278000 -0.640119 Vib (Bot) 6 0.497342D+00 -0.303345 -0.698478 Vib (Bot) 7 0.449537D+00 -0.347235 -0.799538 Vib (Bot) 8 0.339264D+00 -0.469462 -1.080977 Vib (Bot) 9 0.259567D+00 -0.585751 -1.348742 Vib (V=0) 0.282059D+02 1.450341 3.339532 Vib (V=0) 1 0.244054D+01 0.387486 0.892219 Vib (V=0) 2 0.186399D+01 0.270443 0.622718 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142590D+01 0.154091 0.354807 Vib (V=0) 5 0.122662D+01 0.088709 0.204259 Vib (V=0) 6 0.120523D+01 0.081070 0.186670 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110424D+01 0.043062 0.099153 Vib (V=0) 9 0.106336D+01 0.026680 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541301D+06 5.733439 13.201731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069289 -0.000045369 0.000037880 2 1 -0.000000636 -0.000008706 -0.000004546 3 6 0.000070551 0.000033220 -0.000026241 4 1 -0.000000167 0.000013267 0.000003769 5 6 -0.000069255 0.000045396 0.000037899 6 1 -0.000000632 0.000008695 -0.000004550 7 6 0.000070670 -0.000033255 -0.000026197 8 1 -0.000000178 -0.000013259 0.000003775 9 6 -0.000050320 -0.000089369 -0.000017891 10 6 -0.000051560 0.000089184 -0.000017300 11 6 0.000003099 0.000059559 0.000021296 12 6 0.000003108 -0.000059515 0.000021256 13 1 -0.000019511 0.000012880 0.000028253 14 1 -0.000019466 -0.000012928 0.000028179 15 1 0.000042915 -0.000008856 -0.000009497 16 1 -0.000010406 -0.000010983 0.000020144 17 1 0.000042891 0.000008846 -0.000009518 18 1 -0.000010419 0.000010974 0.000020147 19 8 0.000068793 -0.000089300 -0.000087386 20 8 0.000069502 0.000090309 -0.000087727 21 6 -0.000224853 -0.000001286 0.000209597 22 1 0.000094590 0.000000209 -0.000025299 23 1 0.000060573 0.000000287 -0.000116043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224853 RMS 0.000057822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109613 RMS 0.000024793 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 --- 0.00335 0.00345 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08247 0.08581 Eigenvalues --- 0.08625 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17420 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27086 0.29636 0.30008 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062156 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R4 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R5 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R8 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R12 2.93781 0.00008 0.00000 0.00041 0.00041 2.93822 R13 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R14 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07301 -0.00009 0.00000 -0.00039 -0.00039 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A4 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A5 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A10 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A11 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A12 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A13 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A15 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A18 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A21 1.98780 0.00001 0.00000 0.00045 0.00045 1.98826 A22 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A23 1.83116 0.00002 0.00000 -0.00003 -0.00003 1.83113 A24 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98780 0.00001 0.00000 0.00045 0.00045 1.98826 A28 1.95305 0.00000 0.00000 -0.00003 -0.00003 1.95302 A29 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A30 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A31 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A32 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A33 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A34 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A40 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A43 1.90435 -0.00002 0.00000 -0.00034 -0.00034 1.90401 A44 1.90435 -0.00002 0.00000 -0.00034 -0.00034 1.90401 A45 1.89056 0.00000 0.00000 -0.00029 -0.00029 1.89027 A46 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92850 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A48 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A49 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.02379 0.00000 0.00000 0.00032 0.00032 -0.02348 D2 -2.12769 0.00002 0.00000 0.00045 0.00045 -2.12724 D3 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D4 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D5 1.02902 0.00002 0.00000 0.00026 0.00026 1.02928 D6 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D9 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97518 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D12 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D13 -3.01927 -0.00002 0.00000 -0.00032 -0.00032 -3.01959 D14 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D15 -0.96323 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D16 1.12871 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D17 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05289 D18 -3.08302 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D19 -0.99108 -0.00002 0.00000 -0.00026 -0.00026 -0.99135 D20 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D21 3.08728 0.00001 0.00000 0.00026 0.00026 3.08754 D22 -1.16425 0.00000 0.00000 -0.00012 -0.00012 -1.16438 D23 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D24 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D25 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D26 -1.05259 -0.00001 0.00000 0.00002 0.00002 -1.05257 D27 1.07836 0.00001 0.00000 0.00026 0.00026 1.07862 D28 3.11001 -0.00001 0.00000 -0.00013 -0.00013 3.10988 D29 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D30 -1.02902 -0.00002 0.00000 -0.00026 -0.00026 -1.02928 D31 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D32 0.02379 0.00000 0.00000 -0.00032 -0.00032 0.02348 D33 2.12769 -0.00002 0.00000 -0.00044 -0.00044 2.12724 D34 -2.11824 0.00001 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:23:22 2018.