Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9176. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 2.03414 0.67172 -0.66714 C 0.81538 1.30251 -0.01882 C 0.81582 -1.30223 -0.02022 C 2.03437 -0.67032 -0.66786 H 2.80847 1.30938 -1.06245 H 2.80891 -1.30729 -1.06386 C -0.40736 0.77909 -0.82203 H -0.46041 1.23182 -1.83063 C -0.40711 -0.77837 -0.82283 H -0.46007 -1.23008 -1.8319 H 0.84138 -2.40901 -0.03227 H 0.84055 2.40931 -0.02968 C 0.73811 -0.77273 1.4352 H -0.17336 -1.16789 1.91853 H 1.59364 -1.16006 2.01483 C 0.73783 0.77141 1.43603 H -0.17379 1.16573 1.91977 H 1.59322 1.15843 2.01609 O -1.65573 -1.15806 -0.20532 O -1.65613 1.15775 -0.2042 C -2.2672 -0.00055 0.39196 H -2.07628 -0.00104 1.47499 H -3.32706 -0.00058 0.09717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,20) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4389 estimate D2E/DX2 ! ! R23 R(20,21) 1.4389 estimate D2E/DX2 ! ! R24 R(21,22) 1.0997 estimate D2E/DX2 ! ! R25 R(21,23) 1.1001 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5806 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1775 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2354 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7297 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1431 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3714 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4623 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2848 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6543 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7306 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1429 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3713 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4623 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2841 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6544 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5808 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2353 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1775 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7772 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.695 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7828 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1153 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9582 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2259 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6951 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7774 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7821 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1152 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2258 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9585 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2579 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5272 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9972 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5145 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9346 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5381 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9974 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2581 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.527 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9346 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.538 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5144 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4806 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4805 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1643 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5515 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3467 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5518 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3464 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5408 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0791 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8995 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.512 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7873 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7658 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6216 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0006 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0623 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0616 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0001 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6546 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9577 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2812 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.091 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7033 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9732 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0574 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3302 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9932 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.713 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7123 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9676 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.517 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4823 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8023 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6322 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3686 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9515 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.079 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7878 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.899 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7658 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5116 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6216 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.954 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6585 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2771 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.6999 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0874 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.977 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3339 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0536 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9892 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7132 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9665 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7142 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4826 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8028 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5164 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3679 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9524 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6331 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0025 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.2994 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3887 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2939 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0029 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3149 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3945 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.3087 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0033 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7879 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.4811 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.218 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7931 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2125 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.4757 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0009 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.9973 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0771 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9987 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0005 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.925 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0754 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9264 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0008 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.427 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.3484 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.4759 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.4293 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.3459 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.4784 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 2.034140 0.671717 -0.667135 2 6 0 0.815375 1.302510 -0.018818 3 6 0 0.815822 -1.302233 -0.020216 4 6 0 2.034366 -0.670324 -0.667861 5 1 0 2.808468 1.309375 -1.062446 6 1 0 2.808909 -1.307291 -1.063863 7 6 0 -0.407357 0.779091 -0.822029 8 1 0 -0.460409 1.231822 -1.830633 9 6 0 -0.407110 -0.778371 -0.822832 10 1 0 -0.460070 -1.230077 -1.831899 11 1 0 0.841381 -2.409008 -0.032274 12 1 0 0.840551 2.409306 -0.029682 13 6 0 0.738109 -0.772730 1.435201 14 1 0 -0.173359 -1.167893 1.918532 15 1 0 1.593643 -1.160063 2.014832 16 6 0 0.737830 0.771413 1.436028 17 1 0 -0.173785 1.165729 1.919773 18 1 0 1.593217 1.158432 2.016086 19 8 0 -1.655727 -1.158062 -0.205321 20 8 0 -1.656126 1.157749 -0.204200 21 6 0 -2.267195 -0.000547 0.391960 22 1 0 -2.076277 -0.001041 1.474989 23 1 0 -3.327062 -0.000583 0.097170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408170 2.604743 0.000000 4 C 1.342041 2.408167 1.517762 0.000000 5 H 1.078175 2.249806 3.446357 2.161976 0.000000 6 H 2.161974 3.446354 2.249805 1.078175 2.616666 7 C 2.448761 1.553766 2.543812 2.843692 3.268108 8 H 2.808954 2.217047 3.365681 3.345759 3.358822 9 C 2.843712 2.543811 1.553765 2.448774 3.841359 10 H 3.345830 3.365712 2.217048 2.809007 4.210014 11 H 3.364014 3.711634 1.107136 2.202318 4.330942 12 H 2.202321 1.107136 3.711633 3.364014 2.479747 13 C 2.861108 2.535106 1.550694 2.472577 3.854840 14 H 3.865604 3.291475 2.180658 3.436721 4.890233 15 H 3.277560 3.287202 2.183263 2.762412 4.128385 16 C 2.472580 1.550695 2.535101 2.861112 3.289273 17 H 3.436724 2.180661 3.291461 3.865601 4.219964 18 H 2.762423 2.183262 3.287209 3.277580 3.313152 19 O 4.144452 3.492212 2.482661 3.750816 5.172228 20 O 3.750813 2.482668 3.492261 4.144462 4.548865 21 C 4.480525 3.371785 3.371835 4.480541 5.439995 22 H 4.683677 3.506046 3.506134 4.683709 5.658312 23 H 5.456981 4.344110 4.344141 5.456990 6.380081 6 7 8 9 10 6 H 0.000000 7 C 3.841333 0.000000 8 H 4.209925 1.106825 0.000000 9 C 3.268123 1.557462 2.249306 0.000000 10 H 3.358879 2.249305 2.461899 1.106824 0.000000 11 H 2.479742 3.513835 4.264317 2.200611 2.514419 12 H 4.330942 2.200611 2.514436 3.513834 4.264353 13 C 3.289269 2.969062 4.015015 2.531851 3.509806 14 H 4.219957 3.369893 4.460635 2.778749 3.761888 15 H 3.313142 3.976443 4.972710 3.492998 4.361190 16 C 3.854845 2.531864 3.509819 2.969035 4.015006 17 H 4.890233 2.778763 3.761923 3.369844 4.460593 18 H 4.128412 3.493006 4.361194 3.976427 4.972721 19 O 4.548883 2.385648 3.127614 1.443790 2.020034 20 O 5.172232 1.443786 2.020027 2.385646 3.127566 21 C 5.440021 2.353848 3.118193 2.353858 3.118172 22 H 5.658366 2.944519 3.880479 2.944544 3.880485 23 H 6.380096 3.158717 3.667826 3.158715 3.667779 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504530 0.000000 14 H 2.525016 4.197607 1.104779 0.000000 15 H 2.513246 4.181815 1.103602 1.769642 0.000000 16 C 3.504527 2.200352 1.544143 2.196357 2.190440 17 H 4.197594 2.525022 2.196357 2.333622 2.922695 18 H 4.181825 2.513237 2.190439 2.922686 2.318495 19 O 2.798278 4.357564 2.927498 2.590031 3.935415 20 O 4.357620 2.798258 3.485218 3.480402 4.566985 21 C 3.955237 3.955156 3.273602 2.842053 4.345602 22 H 4.072208 4.072063 2.918537 2.275823 3.886268 23 H 4.815930 4.815875 4.348811 3.824371 5.406955 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103602 1.769640 0.000000 19 O 3.485113 3.480256 4.566884 0.000000 20 O 2.927564 2.590108 3.935467 2.315811 0.000000 21 C 3.273557 2.841967 4.345549 1.438916 1.438910 22 H 2.918459 2.275667 3.886174 2.083027 2.083026 23 H 4.348777 3.824307 5.406912 2.055388 2.055379 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100100 1.860873 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 2.021252 0.671092 -0.659291 2 6 0 0.793116 1.302378 -0.029401 3 6 0 0.793171 -1.302365 -0.029558 4 6 0 2.021276 -0.670949 -0.659378 5 1 0 2.801453 1.308445 -1.043389 6 1 0 2.801500 -1.308222 -1.043560 7 6 0 -0.417665 0.778762 -0.850391 8 1 0 -0.455697 1.231021 -1.859884 9 6 0 -0.417653 -0.778700 -0.850452 10 1 0 -0.455729 -1.230878 -1.859979 11 1 0 0.818730 -2.409150 -0.040712 12 1 0 0.818626 2.409165 -0.040415 13 6 0 0.693988 -0.772158 1.424297 14 1 0 -0.224603 -1.166953 1.894258 15 1 0 1.540779 -1.159345 2.016722 16 6 0 0.693942 0.771985 1.424388 17 1 0 -0.224678 1.166670 1.894388 18 1 0 1.540702 1.159151 2.016872 19 8 0 -1.675342 -1.157908 -0.251328 20 8 0 -1.675390 1.157904 -0.251310 21 6 0 -2.295408 -0.000016 0.336280 22 1 0 -2.120556 -0.000024 1.422019 23 1 0 -3.350791 -0.000032 0.025820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947740 1.1846576 1.0819621 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819613368376 1.268180392051 -1.245879957650 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 3.819613368376 1.268180392051 -1.245879957650 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 3.819613368376 1.268180392051 -1.245879957650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819613368376 1.268180392051 -1.245879957650 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498772379144 2.461138261243 -0.055559048394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498772379144 2.461138261243 -0.055559048394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498772379144 2.461138261243 -0.055559048394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498772379144 2.461138261243 -0.055559048394 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498875579481 -2.461113426633 -0.055857164082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498875579481 -2.461113426633 -0.055857164082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498875579481 -2.461113426633 -0.055857164082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498875579481 -2.461113426633 -0.055857164082 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819658560637 -1.267909958363 -1.246044463301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.819658560637 -1.267909958363 -1.246044463301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.819658560637 -1.267909958363 -1.246044463301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819658560637 -1.267909958363 -1.246044463301 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.293979105987 2.472602009784 -1.971719286920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.293979105987 2.472602009784 -1.971719286920 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294067928227 -2.472180895332 -1.972042801859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.294067928227 -2.472180895332 -1.972042801859 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789272191074 1.471647722917 -1.607005364871 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 22 SP 3 bf 66 - 69 -0.789272191074 1.471647722917 -1.607005364871 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 23 SP 1 bf 70 - 73 -0.789272191074 1.471647722917 -1.607005364871 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789272191074 1.471647722917 -1.607005364871 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.861141668848 2.326293458705 -3.514671727289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.861141668848 2.326293458705 -3.514671727289 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789249717606 -1.471529345260 -1.607122000877 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 28 SP 3 bf 83 - 86 -0.789249717606 -1.471529345260 -1.607122000877 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 29 SP 1 bf 87 - 90 -0.789249717606 -1.471529345260 -1.607122000877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789249717606 -1.471529345260 -1.607122000877 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861203426552 -2.326022073480 -3.514851277566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861203426552 -2.326022073480 -3.514851277566 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.547175709302 -4.552632968770 -0.076934982648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.547175709302 -4.552632968770 -0.076934982648 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.546978728054 4.552662346538 -0.076372371625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.546978728054 4.552662346538 -0.076372371625 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.311447188797 -1.459166906439 2.691530651783 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 C13 Shell 38 SP 3 bf 104 - 107 1.311447188797 -1.459166906439 2.691530651783 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 C13 Shell 39 SP 1 bf 108 - 111 1.311447188797 -1.459166906439 2.691530651783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.311447188797 -1.459166906439 2.691530651783 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.424438747962 -2.205221020219 3.579628909804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.424438747962 -2.205221020219 3.579628909804 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.911650852303 -2.190843898459 3.811053036590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.911650852303 -2.190843898459 3.811053036590 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.311359587554 1.458840933258 2.691703659160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.311359587554 1.458840933258 2.691703659160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.311359587554 1.458840933258 2.691703659160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.311359587554 1.458840933258 2.691703659160 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.424579118773 2.204686145479 3.579873578133 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 -0.424579118773 2.204686145479 3.579873578133 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.911505584481 2.190477395282 3.811335805418 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 2.911505584481 2.190477395282 3.811335805418 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165936960575 -2.188128411958 -0.474941105460 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 -3.165936960575 -2.188128411958 -0.474941105460 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 -3.165936960575 -2.188128411958 -0.474941105460 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165936960575 -2.188128411958 -0.474941105460 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.166028292134 2.188120730147 -0.474906484838 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 -3.166028292134 2.188120730147 -0.474906484838 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 -3.166028292134 2.188120730147 -0.474906484838 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.166028292134 2.188120730147 -0.474906484838 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.337692225119 -0.000030146182 0.635477393461 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 -4.337692225119 -0.000030146182 0.635477393461 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 -4.337692225119 -0.000030146182 0.635477393461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.337692225119 -0.000030146182 0.635477393461 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.007270496436 -0.000044468750 2.687226291063 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 -4.007270496436 -0.000044468750 2.687226291063 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.332077609243 -0.000059735843 0.048793317915 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 -6.332077609243 -0.000059735843 0.048793317915 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 675.0945441930 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= 7.05D-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=164757868. 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) = -500.580150660 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 -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.98000 -0.86154 -0.74911 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44837 -0.43071 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13059 0.13835 0.14128 0.15484 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17182 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24380 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31420 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42256 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54797 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66157 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83013 Alpha virt. eigenvalues -- 0.83964 0.84422 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93345 Alpha virt. eigenvalues -- 0.93735 0.94214 0.96159 1.03091 1.03660 Alpha virt. eigenvalues -- 1.07407 1.10336 1.11324 1.16165 1.17378 Alpha virt. eigenvalues -- 1.20401 1.22201 1.25947 1.30556 1.33190 Alpha virt. eigenvalues -- 1.37714 1.39366 1.49006 1.49440 1.53748 Alpha virt. eigenvalues -- 1.58189 1.58978 1.63593 1.64038 1.67746 Alpha virt. eigenvalues -- 1.69804 1.71821 1.73112 1.76147 1.77605 Alpha virt. eigenvalues -- 1.79274 1.82319 1.82697 1.86574 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02527 2.04843 2.05056 2.07235 2.10119 Alpha virt. eigenvalues -- 2.11818 2.12481 2.18807 2.19845 2.20267 Alpha virt. eigenvalues -- 2.23597 2.25143 2.30635 2.35069 2.37164 Alpha virt. eigenvalues -- 2.38492 2.40624 2.42826 2.43747 2.44717 Alpha virt. eigenvalues -- 2.47302 2.53444 2.57481 2.60846 2.66171 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78615 2.82348 2.87192 2.89512 2.91318 Alpha virt. eigenvalues -- 2.99828 3.15189 3.99707 4.17099 4.18440 Alpha virt. eigenvalues -- 4.26434 4.28140 4.41661 4.42824 4.55704 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02835 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 2 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 3 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00109 -0.00034 0.00017 0.00057 0.00049 7 3PX 0.00062 0.00018 -0.00030 -0.00022 -0.00003 8 3PY 0.00028 -0.00010 -0.00027 0.00010 -0.00075 9 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 17 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 18 2PX -0.00004 -0.00005 0.00000 0.00007 0.00024 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 20 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 21 3S 0.00051 0.00007 -0.00141 0.00332 -0.00735 22 3PX 0.00021 0.00026 0.00033 -0.00180 0.00264 23 3PY -0.00021 -0.00002 0.00080 -0.00065 0.00253 24 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 25 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 26 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 28 4XY -0.00002 -0.00002 -0.00003 0.00001 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 30 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 32 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 33 2PX 0.00002 -0.00005 0.00000 0.00007 -0.00024 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 35 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 36 3S -0.00048 0.00020 -0.00141 0.00330 0.00736 37 3PX -0.00014 0.00030 0.00033 -0.00179 -0.00265 38 3PY -0.00020 0.00007 -0.00080 0.00065 0.00253 39 3PZ -0.00004 -0.00026 -0.00060 -0.00052 -0.00021 40 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 41 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 43 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 47 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 48 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00097 -0.00060 0.00017 0.00057 -0.00049 52 3PX -0.00055 0.00033 -0.00030 -0.00022 0.00003 53 3PY 0.00029 0.00003 0.00027 -0.00010 -0.00075 54 3PZ 0.00018 -0.00007 0.00013 0.00006 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 60 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 62 2S -0.00018 -0.00002 0.00016 -0.00001 0.00013 63 6 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 64 2S 0.00017 -0.00006 0.00016 -0.00001 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00018 0.70287 -0.70197 66 2S 0.00011 0.00014 -0.00041 0.03506 -0.03651 67 2PX -0.00026 -0.00016 0.00003 -0.00036 0.00026 68 2PY 0.00010 0.00007 0.00015 -0.00010 -0.00002 69 2PZ 0.00011 0.00006 -0.00002 0.00042 -0.00053 70 3S -0.00177 -0.00100 0.00131 -0.01060 0.02664 71 3PX 0.00129 0.00048 -0.00063 -0.00027 0.00017 72 3PY -0.00029 -0.00033 -0.00045 -0.00071 -0.00519 73 3PZ -0.00048 -0.00010 0.00087 -0.00159 0.00538 74 4XX 0.00021 0.00011 0.00007 -0.00616 0.00587 75 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 76 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 77 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 78 4XZ -0.00008 -0.00005 -0.00013 -0.00005 0.00002 79 4YZ 0.00004 0.00004 -0.00001 -0.00012 -0.00002 80 8 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 81 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 82 9 C 1S -0.00001 0.00000 -0.00018 0.70159 0.70325 83 2S -0.00007 0.00016 -0.00041 0.03499 0.03657 84 2PX 0.00021 -0.00022 0.00003 -0.00036 -0.00026 85 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 86 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 87 3S 0.00147 -0.00141 0.00131 -0.01055 -0.02666 88 3PX -0.00113 0.00079 -0.00063 -0.00027 -0.00017 89 3PY -0.00019 0.00039 0.00045 0.00072 -0.00519 90 3PZ 0.00044 -0.00022 0.00087 -0.00158 -0.00538 91 4XX -0.00017 0.00016 0.00007 -0.00615 -0.00588 92 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 93 4ZZ -0.00004 0.00004 -0.00006 -0.00607 -0.00566 94 4XY -0.00005 0.00008 -0.00003 0.00005 -0.00001 95 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 96 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 97 10 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 98 2S 0.00001 0.00008 0.00020 0.00147 0.00075 99 11 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 100 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 101 12 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 102 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 103 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 104 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 105 2PX 0.00005 -0.00002 0.00011 0.00012 0.00014 106 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 107 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 108 3S 0.00023 0.00035 0.00110 0.00006 0.00067 109 3PX -0.00022 -0.00005 -0.00034 -0.00053 -0.00153 110 3PY 0.00012 -0.00005 -0.00011 0.00016 0.00105 111 3PZ -0.00026 -0.00001 -0.00055 -0.00021 -0.00027 112 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 113 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 114 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 115 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 116 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 117 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 119 2S 0.00008 -0.00019 -0.00021 -0.00038 -0.00045 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 121 2S 0.00015 -0.00003 0.00018 0.00047 0.00094 122 16 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 123 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 124 2PX -0.00005 0.00000 0.00011 0.00012 -0.00014 125 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 126 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 127 3S -0.00013 0.00040 0.00110 0.00006 -0.00067 128 3PX 0.00020 -0.00010 -0.00034 -0.00053 0.00152 129 3PY 0.00013 0.00001 0.00011 -0.00016 0.00105 130 3PZ 0.00024 -0.00008 -0.00055 -0.00021 0.00027 131 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 132 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 133 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 135 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 136 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 138 2S -0.00012 -0.00016 -0.00021 -0.00038 0.00045 139 18 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 140 2S -0.00015 0.00001 0.00018 0.00047 -0.00094 141 19 O 1S -0.60746 0.78516 -0.00010 -0.00007 -0.00019 142 2S -0.01569 0.02037 -0.00013 -0.00015 -0.00071 143 2PX -0.00019 0.00024 0.00009 -0.00008 -0.00006 144 2PY -0.00050 0.00062 -0.00002 0.00000 -0.00002 145 2PZ -0.00002 0.00005 -0.00006 0.00005 0.00000 146 3S -0.00806 0.01032 0.00191 0.00141 0.00587 147 3PX -0.00031 0.00023 -0.00062 0.00064 0.00168 148 3PY -0.00017 0.00041 0.00000 -0.00030 0.00068 149 3PZ 0.00007 -0.00008 0.00038 -0.00031 -0.00014 150 4XX 0.00505 -0.00649 -0.00024 -0.00037 -0.00052 151 4YY 0.00503 -0.00658 -0.00052 -0.00006 -0.00050 152 4ZZ 0.00503 -0.00648 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 154 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 155 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 156 20 O 1S 0.78515 0.60746 -0.00010 -0.00007 0.00019 157 2S 0.02031 0.01578 -0.00013 -0.00016 0.00071 158 2PX 0.00024 0.00019 0.00009 -0.00008 0.00006 159 2PY -0.00064 -0.00048 0.00002 0.00000 -0.00002 160 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 161 3S 0.01039 0.00796 0.00191 0.00142 -0.00587 162 3PX 0.00036 0.00015 -0.00062 0.00065 -0.00168 163 3PY -0.00026 -0.00035 0.00000 0.00030 0.00068 164 3PZ -0.00009 -0.00006 0.00038 -0.00031 0.00014 165 4XX -0.00652 -0.00502 -0.00024 -0.00037 0.00052 166 4YY -0.00652 -0.00510 -0.00052 -0.00006 0.00050 167 4ZZ -0.00650 -0.00501 -0.00009 -0.00021 0.00047 168 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 169 4XZ 0.00001 0.00004 0.00016 0.00021 -0.00027 170 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00009 171 21 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 172 2S 0.00004 0.00032 0.04859 -0.00066 0.00000 173 2PX 0.00002 0.00017 0.00073 -0.00005 0.00000 174 2PY 0.00040 -0.00005 0.00000 0.00000 0.00017 175 2PZ -0.00003 -0.00020 -0.00048 -0.00005 0.00000 176 3S -0.00037 -0.00291 -0.01442 0.00258 0.00000 177 3PX -0.00007 -0.00054 -0.00109 0.00150 0.00000 178 3PY -0.00110 0.00014 0.00000 0.00000 -0.00002 179 3PZ 0.00008 0.00066 0.00011 -0.00037 0.00000 180 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 181 4YY 0.00005 0.00041 -0.00875 -0.00006 0.00000 182 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 183 4XY 0.00015 -0.00002 0.00000 0.00000 0.00002 184 4XZ -0.00001 -0.00010 0.00002 -0.00020 0.00000 185 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 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-0.00238 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00981 136 4YZ 0.00720 137 17 H 1S 0.52739 138 2S 0.32446 139 18 H 1S 0.52873 140 2S 0.33076 141 19 O 1S 1.99238 142 2S 0.89470 143 2PX 0.89254 144 2PY 0.95049 145 2PZ 1.05846 146 3S 1.02988 147 3PX 0.49956 148 3PY 0.56966 149 3PZ 0.62495 150 4XX 0.00431 151 4YY -0.00295 152 4ZZ -0.01010 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89470 158 2PX 0.89253 159 2PY 0.95049 160 2PZ 1.05847 161 3S 1.02988 162 3PX 0.49956 163 3PY 0.56965 164 3PZ 0.62495 165 4XX 0.00431 166 4YY -0.00294 167 4ZZ -0.01011 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99201 172 2S 0.71118 173 2PX 0.71505 174 2PY 0.52792 175 2PZ 0.72083 176 3S 0.46399 177 3PX 0.24104 178 3PY 0.11154 179 3PZ 0.23829 180 4XX 0.01222 181 4YY 0.00252 182 4ZZ 0.01380 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01891 186 22 H 1S 0.54190 187 2S 0.32931 188 23 H 1S 0.53862 189 2S 0.31222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983995 0.343007 -0.049413 0.652711 0.367391 -0.047090 2 C 0.343007 5.068232 0.008571 -0.049412 -0.044066 0.005331 3 C -0.049413 0.008571 5.068227 0.343014 0.005331 -0.044066 4 C 0.652711 -0.049412 0.343014 4.983988 -0.047090 0.367392 5 H 0.367391 -0.044066 0.005331 -0.047090 0.592850 -0.006086 6 H -0.047090 0.005331 -0.044066 0.367392 -0.006086 0.592850 7 C -0.036270 0.344426 -0.046610 -0.016836 0.002528 -0.000006 8 H 0.001915 -0.057211 0.003152 0.001162 0.000257 0.000006 9 C -0.016836 -0.046610 0.344424 -0.036269 -0.000006 0.002528 10 H 0.001162 0.003153 -0.057210 0.001914 0.000006 0.000257 11 H 0.006466 -0.000038 0.369554 -0.033905 -0.000115 -0.006160 12 H -0.033904 0.369554 -0.000038 0.006466 -0.006160 -0.000115 13 C -0.034141 -0.039874 0.345118 -0.027273 -0.000178 0.003723 14 H 0.000925 0.001512 -0.033160 0.005231 0.000021 -0.000204 15 H 0.002037 0.001718 -0.030136 -0.004724 -0.000009 0.000541 16 C -0.027271 0.345118 -0.039875 -0.034142 0.003723 -0.000178 17 H 0.005231 -0.033161 0.001512 0.000925 -0.000204 0.000021 18 H -0.004725 -0.030135 0.001718 0.002037 0.000541 -0.000009 19 O 0.000858 -0.001103 -0.046710 0.002647 0.000003 -0.000059 20 O 0.002647 -0.046709 -0.001101 0.000858 -0.000059 0.000003 21 C -0.000136 0.000737 0.000738 -0.000136 0.000001 0.000001 22 H -0.000113 0.002585 0.002585 -0.000113 0.000001 0.000001 23 H 0.000015 -0.000397 -0.000397 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036270 0.001915 -0.016836 0.001162 0.006466 -0.033904 2 C 0.344426 -0.057211 -0.046610 0.003153 -0.000038 0.369554 3 C -0.046610 0.003152 0.344424 -0.057210 0.369554 -0.000038 4 C -0.016836 0.001162 -0.036269 0.001914 -0.033905 0.006466 5 H 0.002528 0.000257 -0.000006 0.000006 -0.000115 -0.006160 6 H -0.000006 0.000006 0.002528 0.000257 -0.006160 -0.000115 7 C 4.901017 0.374899 0.326110 -0.034082 0.005106 -0.035563 8 H 0.374899 0.607906 -0.034081 -0.005360 -0.000130 -0.004830 9 C 0.326110 -0.034081 4.901022 0.374899 -0.035562 0.005106 10 H -0.034082 -0.005360 0.374899 0.607908 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035562 -0.004831 0.608525 0.000001 12 H -0.035563 -0.004830 0.005106 -0.000130 0.000001 0.608524 13 C -0.024029 0.000035 -0.025018 0.005566 -0.040295 0.005117 14 H 0.002702 -0.000033 -0.010014 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004391 -0.000132 -0.002430 -0.000147 16 C -0.025017 0.005566 -0.024030 0.000035 0.005118 -0.040295 17 H -0.010013 0.000240 0.002702 -0.000033 -0.000133 -0.001192 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002431 19 O -0.031223 0.002535 0.219198 -0.044340 0.000920 -0.000068 20 O 0.219199 -0.044340 -0.031225 0.002535 -0.000068 0.000920 21 C -0.053651 0.005781 -0.053652 0.005781 -0.000360 -0.000360 22 H 0.002399 -0.000561 0.002400 -0.000561 0.000074 0.000074 23 H 0.002730 0.000197 0.002729 0.000198 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034141 0.000925 0.002037 -0.027271 0.005231 -0.004725 2 C -0.039874 0.001512 0.001718 0.345118 -0.033161 -0.030135 3 C 0.345118 -0.033160 -0.030136 -0.039875 0.001512 0.001718 4 C -0.027273 0.005231 -0.004724 -0.034142 0.000925 0.002037 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024029 0.002702 0.000180 -0.025017 -0.010013 0.004390 8 H 0.000035 -0.000033 0.000008 0.005566 0.000240 -0.000132 9 C -0.025018 -0.010014 0.004391 -0.024030 0.002702 0.000180 10 H 0.005566 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040295 -0.001192 -0.002430 0.005118 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040295 -0.001192 -0.002431 13 C 5.092545 0.360282 0.368145 0.356048 -0.034263 -0.031223 14 H 0.360282 0.592701 -0.035501 -0.034262 -0.010887 0.004334 15 H 0.368145 -0.035501 0.593588 -0.031223 0.004335 -0.011337 16 C 0.356048 -0.034262 -0.031223 5.092547 0.360282 0.368145 17 H -0.034263 -0.010887 0.004335 0.360282 0.592708 -0.035501 18 H -0.031223 0.004334 -0.011337 0.368145 -0.035501 0.593586 19 O -0.002134 0.010285 0.000184 0.000940 -0.000406 -0.000018 20 O 0.000940 -0.000406 -0.000018 -0.002133 0.010283 0.000184 21 C 0.000535 -0.000867 0.000027 0.000535 -0.000867 0.000027 22 H -0.000996 0.000132 0.000003 -0.000996 0.000132 0.000003 23 H 0.000143 0.000141 -0.000002 0.000143 0.000141 -0.000002 19 20 21 22 23 1 C 0.000858 0.002647 -0.000136 -0.000113 0.000015 2 C -0.001103 -0.046709 0.000737 0.002585 -0.000397 3 C -0.046710 -0.001101 0.000738 0.002585 -0.000397 4 C 0.002647 0.000858 -0.000136 -0.000113 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031223 0.219199 -0.053651 0.002399 0.002730 8 H 0.002535 -0.044340 0.005781 -0.000561 0.000197 9 C 0.219198 -0.031225 -0.053652 0.002400 0.002729 10 H -0.044340 0.002535 0.005781 -0.000561 0.000198 11 H 0.000920 -0.000068 -0.000360 0.000074 -0.000002 12 H -0.000068 0.000920 -0.000360 0.000074 -0.000002 13 C -0.002134 0.000940 0.000535 -0.000996 0.000143 14 H 0.010285 -0.000406 -0.000867 0.000132 0.000141 15 H 0.000184 -0.000018 0.000027 0.000003 -0.000002 16 C 0.000940 -0.002133 0.000535 -0.000996 0.000143 17 H -0.000406 0.010283 -0.000867 0.000132 0.000141 18 H -0.000018 0.000184 0.000027 0.000003 -0.000002 19 O 8.286452 -0.046020 0.254593 -0.052500 -0.034338 20 O -0.046020 8.286444 0.254597 -0.052500 -0.034339 21 C 0.254593 0.254597 4.661524 0.347565 0.371665 22 H -0.052500 -0.052500 0.347565 0.684007 -0.062415 23 H -0.034338 -0.034339 0.371665 -0.062415 0.604620 Mulliken charges: 1 1 C -0.118458 2 C -0.145227 3 C -0.145228 4 C -0.118458 5 H 0.131321 6 H 0.131321 7 C 0.127612 8 H 0.143020 9 C 0.127613 10 H 0.143019 11 H 0.129605 12 H 0.129606 13 C -0.278772 14 H 0.148152 15 H 0.140505 16 C -0.278777 17 H 0.148149 18 H 0.140506 19 O -0.519695 20 O -0.519691 21 C 0.205923 22 H 0.128796 23 H 0.149157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012863 2 C -0.015621 3 C -0.015622 4 C 0.012863 7 C 0.270632 9 C 0.270632 13 C 0.009884 16 C 0.009879 19 O -0.519695 20 O -0.519691 21 C 0.483876 Electronic spatial extent (au): = 1324.8543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3618 Y= 0.0000 Z= 0.1183 Tot= 1.3669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5378 YY= -66.7359 ZZ= -63.3275 XY= 0.0001 XZ= -2.0301 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3293 YY= -1.8689 ZZ= 1.5396 XY= 0.0001 XZ= -2.0301 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3112 YYY= 0.0007 ZZZ= -2.6940 XYY= 9.5822 XXY= -0.0005 XXZ= 1.7829 XZZ= -6.5493 YZZ= -0.0003 YYZ= -2.7129 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9840 YYYY= -450.9468 ZZZZ= -383.5426 XXXY= 0.0017 XXXZ= -15.5489 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= 8.5209 ZZZY= 0.0007 XXYY= -234.0327 XXZZ= -209.4366 YYZZ= -136.5779 XXYZ= 0.0004 YYXZ= -4.0936 ZZXY= -0.0006 N-N= 6.750945441930D+02 E-N=-2.515351942979D+03 KE= 4.958005717574D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147655 29.026822 2 O -19.147651 29.026776 3 O -10.277609 15.889734 4 O -10.240722 15.887568 5 O -10.240543 15.896268 6 O -10.193955 15.895417 7 O -10.193927 15.886181 8 O -10.185457 15.874846 9 O -10.184630 15.888812 10 O -10.183842 15.882919 11 O -10.183647 15.889398 12 O -1.066291 2.259709 13 O -0.979996 2.722348 14 O -0.861542 1.371630 15 O -0.749115 1.541443 16 O -0.748111 1.508425 17 O -0.740321 1.544844 18 O -0.638042 1.723939 19 O -0.614168 1.554472 20 O -0.590716 1.503601 21 O -0.586747 1.471052 22 O -0.525084 0.984268 23 O -0.507935 1.065281 24 O -0.495006 1.515884 25 O -0.479221 1.456060 26 O -0.448367 1.108668 27 O -0.430708 1.554865 28 O -0.428833 1.401387 29 O -0.406581 1.371338 30 O -0.403538 1.311005 31 O -0.397118 1.177199 32 O -0.385157 1.203701 33 O -0.372624 1.538917 34 O -0.352630 1.601522 35 O -0.329296 2.133802 36 O -0.321982 1.647524 37 O -0.302648 1.509721 38 O -0.301911 1.546113 39 O -0.260844 1.627151 40 O -0.259800 2.131511 41 O -0.236973 1.768169 42 V 0.011852 1.423261 43 V 0.077371 0.945467 44 V 0.096117 1.103495 45 V 0.109602 1.075710 46 V 0.122842 1.953169 47 V 0.130586 1.238018 48 V 0.138354 1.343526 49 V 0.141280 1.024613 50 V 0.154844 1.156869 51 V 0.171049 1.260930 52 V 0.171057 1.664208 53 V 0.171815 1.353791 54 V 0.198149 2.058761 55 V 0.200773 1.223645 56 V 0.209997 1.419258 57 V 0.212909 1.702093 58 V 0.224607 1.703728 59 V 0.225751 1.204358 60 V 0.241500 1.600136 61 V 0.243800 1.646258 62 V 0.253036 1.648989 63 V 0.279788 1.702701 64 V 0.314198 2.573227 65 V 0.344474 1.867232 66 V 0.395241 2.122935 67 V 0.422556 2.116163 68 V 0.486201 1.664566 69 V 0.499906 1.951575 70 V 0.514800 1.786888 71 V 0.531342 1.877663 72 V 0.547968 2.567034 73 V 0.556617 2.002393 74 V 0.562628 2.260884 75 V 0.592799 2.311512 76 V 0.598852 2.406285 77 V 0.604378 2.359411 78 V 0.622748 2.207031 79 V 0.639548 2.525984 80 V 0.640665 2.277240 81 V 0.661565 2.342205 82 V 0.676358 2.523175 83 V 0.678801 2.649960 84 V 0.710296 2.396037 85 V 0.712895 2.252055 86 V 0.768078 2.262170 87 V 0.791136 2.058058 88 V 0.805275 2.667892 89 V 0.809687 2.236481 90 V 0.828970 2.501467 91 V 0.830126 2.669783 92 V 0.839636 2.729398 93 V 0.844216 2.728762 94 V 0.852811 2.492102 95 V 0.859821 2.571816 96 V 0.865661 2.696767 97 V 0.879980 2.625975 98 V 0.897995 2.562666 99 V 0.913377 2.659153 100 V 0.913662 2.391353 101 V 0.933448 2.693193 102 V 0.937346 2.783238 103 V 0.942145 2.781161 104 V 0.961591 2.413009 105 V 1.030908 2.556617 106 V 1.036604 2.761565 107 V 1.074071 2.327787 108 V 1.103355 2.817662 109 V 1.113244 3.133814 110 V 1.161645 2.395726 111 V 1.173775 2.571253 112 V 1.204010 2.572370 113 V 1.222005 2.318192 114 V 1.259474 2.509611 115 V 1.305559 2.580323 116 V 1.331905 2.540223 117 V 1.377143 2.968718 118 V 1.393655 2.869587 119 V 1.490061 2.675601 120 V 1.494403 2.633118 121 V 1.537480 2.718292 122 V 1.581892 2.733968 123 V 1.589775 2.703088 124 V 1.635928 2.843385 125 V 1.640382 2.938072 126 V 1.677456 2.900945 127 V 1.698040 2.990581 128 V 1.718206 3.021756 129 V 1.731122 2.965961 130 V 1.761468 3.076338 131 V 1.776047 3.023781 132 V 1.792738 3.070012 133 V 1.823190 3.322609 134 V 1.826971 3.009215 135 V 1.865744 3.322129 136 V 1.897129 3.230220 137 V 1.923865 3.306248 138 V 1.932153 3.385051 139 V 1.966025 3.816310 140 V 1.990793 3.473774 141 V 2.008865 3.688974 142 V 2.025274 3.448390 143 V 2.048431 3.456697 144 V 2.050556 3.710978 145 V 2.072349 3.502572 146 V 2.101192 3.516696 147 V 2.118176 3.563390 148 V 2.124814 3.541832 149 V 2.188067 3.443984 150 V 2.198454 3.722430 151 V 2.202670 3.985580 152 V 2.235970 3.746314 153 V 2.251432 3.643261 154 V 2.306349 3.762580 155 V 2.350693 3.727584 156 V 2.371643 3.810975 157 V 2.384924 3.778130 158 V 2.406239 3.737880 159 V 2.428263 3.970162 160 V 2.437469 3.882012 161 V 2.447170 3.883074 162 V 2.473015 3.927336 163 V 2.534444 3.958679 164 V 2.574809 4.025732 165 V 2.608461 4.255089 166 V 2.661712 4.188030 167 V 2.666857 4.142302 168 V 2.697101 4.224183 169 V 2.697368 4.170067 170 V 2.731066 4.241934 171 V 2.774338 4.458730 172 V 2.786149 4.314394 173 V 2.823478 4.367715 174 V 2.871923 4.586045 175 V 2.895117 4.661394 176 V 2.913180 4.623951 177 V 2.998281 4.599319 178 V 3.151892 5.081282 179 V 3.997067 10.764666 180 V 4.170991 10.159062 181 V 4.184398 10.552600 182 V 4.264336 10.282044 183 V 4.281401 10.292572 184 V 4.416608 10.680894 185 V 4.428243 10.552742 186 V 4.557038 10.556870 187 V 4.564979 10.641377 188 V 4.709433 11.102979 189 V 5.028354 12.111283 Total kinetic energy from orbitals= 4.958005717574D+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 -0.004520195 -0.001287840 0.002625456 2 6 0.002633053 0.001823986 -0.004883694 3 6 0.002633123 -0.001818458 -0.004884794 4 6 -0.004520719 0.001283737 0.002626277 5 1 0.006906724 -0.000392152 -0.003636142 6 1 0.006906870 0.000398129 -0.003635606 7 6 -0.012756426 0.007496694 0.002950849 8 1 0.006914327 -0.006271276 0.006147925 9 6 -0.012754311 -0.007503302 0.002943910 10 1 0.006912463 0.006266837 0.006153074 11 1 -0.000236713 0.008647400 -0.001003296 12 1 -0.000233699 -0.008646357 -0.001012967 13 6 -0.003257895 -0.007555182 0.007637412 14 1 0.005225532 0.001214794 -0.003020108 15 1 -0.004057633 0.000771794 -0.004198410 16 6 -0.003259947 0.007545698 0.007645166 17 1 0.005226096 -0.001209215 -0.003021176 18 1 -0.004057575 -0.000768603 -0.004199131 19 8 -0.003222501 0.013229682 0.004624412 20 8 -0.003218004 -0.013233713 0.004612109 21 6 0.018390644 0.000013473 -0.023788247 22 1 -0.007569638 -0.000001575 -0.000307447 23 1 0.001916426 -0.000004551 0.009624426 ------------------------------------------------------------------- Cartesian Forces: Max 0.023788247 RMS 0.006564840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013281416 RMS 0.003055868 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 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03628 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07169 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23750 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32938 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39321 0.50943 RFO step: Lambda=-7.86282755D-03 EMin= 3.62553618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02360281 RMS(Int)= 0.00060296 Iteration 2 RMS(Cart)= 0.00054254 RMS(Int)= 0.00029562 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86816 0.00118 0.00000 0.00193 0.00189 2.87004 R2 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92932 R5 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R6 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R7 2.86816 0.00118 0.00000 0.00193 0.00189 2.87004 R8 2.93619 -0.00192 0.00000 -0.00698 -0.00687 2.92932 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R11 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R12 2.09160 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R13 2.94318 -0.00465 0.00000 -0.01535 -0.01518 2.92799 R14 2.72836 -0.00485 0.00000 -0.01183 -0.01188 2.71648 R15 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R16 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R17 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R18 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R19 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R20 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R21 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R22 2.71916 -0.01328 0.00000 -0.03378 -0.03363 2.68552 R23 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R24 2.07818 -0.00162 0.00000 -0.00469 -0.00469 2.07349 R25 2.07889 -0.00442 0.00000 -0.01284 -0.01284 2.06605 A1 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99393 A2 2.08004 0.00511 0.00000 0.03287 0.03290 2.11294 A3 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A4 1.84533 0.00091 0.00000 0.01538 0.01540 1.86073 A5 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A6 1.87398 0.00149 0.00000 0.01243 0.01246 1.88645 A7 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A8 1.90738 -0.00101 0.00000 -0.00732 -0.00734 1.90004 A9 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A10 1.84535 0.00091 0.00000 0.01538 0.01539 1.86074 A11 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A12 1.87398 0.00149 0.00000 0.01244 0.01246 1.88645 A13 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A14 1.90737 -0.00101 0.00000 -0.00731 -0.00733 1.90003 A15 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A16 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A17 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A18 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A19 1.95088 -0.00289 0.00000 -0.03678 -0.03819 1.91269 A20 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A21 1.95098 0.00334 0.00000 0.03568 0.03558 1.98656 A22 1.99169 -0.00100 0.00000 -0.03054 -0.03166 1.96003 A23 1.81441 0.00223 0.00000 0.04238 0.04305 1.85746 A24 1.83654 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A25 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A26 1.95088 -0.00289 0.00000 -0.03677 -0.03818 1.91271 A27 1.95097 0.00334 0.00000 0.03567 0.03558 1.98654 A28 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A29 1.83654 -0.00158 0.00000 -0.00057 -0.00074 1.83580 A30 1.81442 0.00223 0.00000 0.04237 0.04304 1.85746 A31 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90625 A32 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A34 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A35 1.93617 0.00125 0.00000 0.01244 0.01234 1.94852 A36 1.92925 0.00113 0.00000 0.01000 0.00992 1.93918 A37 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A38 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90625 A39 1.91161 -0.00082 0.00000 -0.01309 -0.01306 1.89855 A40 1.93617 0.00125 0.00000 0.01244 0.01234 1.94852 A41 1.92925 0.00113 0.00000 0.01001 0.00993 1.93918 A42 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86074 A43 1.91080 -0.00023 0.00000 -0.00813 -0.00787 1.90292 A44 1.91080 -0.00024 0.00000 -0.00813 -0.00787 1.90292 A45 1.87037 0.00362 0.00000 0.01844 0.01819 1.88856 A46 1.91203 0.00106 0.00000 0.00966 0.00950 1.92154 A47 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A48 1.91204 0.00106 0.00000 0.00967 0.00951 1.92155 A49 1.87355 0.00155 0.00000 0.02213 0.02143 1.89498 A50 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94112 D1 -1.03112 0.00087 0.00000 0.00301 0.00278 -1.02835 D2 3.13984 0.00112 0.00000 0.01273 0.01262 -3.13073 D3 1.00377 0.00086 0.00000 0.00802 0.00810 1.01188 D4 2.12559 0.00020 0.00000 -0.00151 -0.00173 2.12386 D5 0.01337 0.00044 0.00000 0.00821 0.00811 0.02148 D6 -2.12270 0.00019 0.00000 0.00350 0.00360 -2.11910 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12523 -0.00084 0.00000 -0.00551 -0.00531 -3.13053 D9 3.12521 0.00084 0.00000 0.00552 0.00531 3.13053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25061 0.00278 0.00000 0.07030 0.06980 -1.18080 D12 0.97665 -0.00051 0.00000 -0.00055 -0.00041 0.97624 D13 3.00687 -0.00029 0.00000 0.01791 0.01812 3.02500 D14 0.89171 0.00201 0.00000 0.05860 0.05805 0.94975 D15 3.11896 -0.00129 0.00000 -0.01225 -0.01217 3.10679 D16 -1.13400 -0.00107 0.00000 0.00622 0.00637 -1.12763 D17 3.02042 0.00106 0.00000 0.05134 0.05079 3.07121 D18 -1.03551 -0.00223 0.00000 -0.01951 -0.01943 -1.05493 D19 0.99472 -0.00202 0.00000 -0.00104 -0.00089 0.99383 D20 -0.95492 -0.00015 0.00000 -0.00562 -0.00575 -0.96068 D21 -3.08421 -0.00087 0.00000 -0.01393 -0.01396 -3.09817 D22 1.16881 -0.00019 0.00000 -0.00834 -0.00834 1.16046 D23 1.03877 0.00119 0.00000 0.01527 0.01518 1.05395 D24 -1.09052 0.00048 0.00000 0.00696 0.00698 -1.08354 D25 -3.12069 0.00115 0.00000 0.01254 0.01259 -3.10810 D26 -3.11772 0.00019 0.00000 -0.00011 -0.00026 -3.11798 D27 1.03618 -0.00053 0.00000 -0.00842 -0.00847 1.02771 D28 -0.99399 0.00014 0.00000 -0.00283 -0.00285 -0.99684 D29 1.03112 -0.00087 0.00000 -0.00301 -0.00278 1.02835 D30 -2.12560 -0.00020 0.00000 0.00151 0.00173 -2.12387 D31 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13074 D32 -0.01337 -0.00044 0.00000 -0.00821 -0.00811 -0.02148 D33 -1.00377 -0.00086 0.00000 -0.00802 -0.00811 -1.01187 D34 2.12270 -0.00019 0.00000 -0.00350 -0.00360 2.11910 D35 -0.97658 0.00051 0.00000 0.00053 0.00038 -0.97620 D36 1.25068 -0.00278 0.00000 -0.07032 -0.06983 1.18085 D37 -3.00680 0.00029 0.00000 -0.01794 -0.01815 -3.02495 D38 -3.11890 0.00129 0.00000 0.01222 0.01214 -3.10676 D39 -0.89164 -0.00201 0.00000 -0.05862 -0.05807 -0.94971 D40 1.13406 0.00107 0.00000 -0.00624 -0.00639 1.12767 D41 1.03557 0.00223 0.00000 0.01948 0.01940 1.05497 D42 -3.02035 -0.00106 0.00000 -0.05136 -0.05081 -3.07116 D43 -0.99465 0.00202 0.00000 0.00102 0.00087 -0.99378 D44 3.08423 0.00087 0.00000 0.01392 0.01395 3.09818 D45 -1.16879 0.00019 0.00000 0.00833 0.00834 -1.16045 D46 0.95494 0.00015 0.00000 0.00561 0.00574 0.96069 D47 1.09053 -0.00048 0.00000 -0.00696 -0.00698 1.08354 D48 3.12070 -0.00115 0.00000 -0.01254 -0.01260 3.10810 D49 -1.03876 -0.00119 0.00000 -0.01527 -0.01519 -1.05395 D50 -1.03617 0.00053 0.00000 0.00841 0.00846 -1.02771 D51 0.99401 -0.00014 0.00000 0.00282 0.00284 0.99685 D52 3.11774 -0.00019 0.00000 0.00010 0.00025 3.11798 D53 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 -2.20434 0.00442 0.00000 0.07572 0.07539 -2.12895 D55 2.10118 0.00320 0.00000 0.04017 0.04001 2.14118 D56 2.20424 -0.00442 0.00000 -0.07569 -0.07536 2.12888 D57 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D58 -1.97772 -0.00123 0.00000 -0.03555 -0.03538 -2.01309 D59 -2.10128 -0.00319 0.00000 -0.04013 -0.03997 -2.14125 D60 1.97761 0.00123 0.00000 0.03557 0.03540 2.01301 D61 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D62 -1.88125 -0.00143 0.00000 -0.01779 -0.01785 -1.89911 D63 2.29478 -0.00109 0.00000 -0.01845 -0.01928 2.27549 D64 0.19579 -0.00028 0.00000 -0.00324 -0.00310 0.19269 D65 1.88134 0.00143 0.00000 0.01776 0.01783 1.89917 D66 -0.19569 0.00028 0.00000 0.00321 0.00308 -0.19261 D67 -2.29468 0.00109 0.00000 0.01843 0.01926 -2.27542 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.11180 0.00002 0.00000 0.00031 0.00023 2.11203 D70 -2.11319 0.00123 0.00000 0.01672 0.01676 -2.09644 D71 -2.11183 -0.00002 0.00000 -0.00030 -0.00022 -2.11205 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.05818 0.00121 0.00000 0.01642 0.01653 2.07471 D74 2.11316 -0.00123 0.00000 -0.01671 -0.01675 2.09642 D75 -2.05820 -0.00121 0.00000 -0.01641 -0.01652 -2.07473 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.32161 0.00049 0.00000 -0.00120 -0.00102 0.32059 D78 -1.75141 -0.00345 0.00000 -0.02863 -0.02876 -1.78017 D79 2.32959 0.00481 0.00000 0.04417 0.04461 2.37420 D80 -0.32165 -0.00049 0.00000 0.00121 0.00103 -0.32062 D81 1.75137 0.00345 0.00000 0.02864 0.02876 1.78013 D82 -2.32964 -0.00481 0.00000 -0.04416 -0.04460 -2.37423 Item Value Threshold Converged? Maximum Force 0.013281 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131183 0.001800 NO RMS Displacement 0.023647 0.001200 NO Predicted change in Energy=-4.235332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034728 0.668990 -0.673247 2 6 0 0.816133 1.292074 -0.014897 3 6 0 0.816566 -1.291797 -0.016279 4 6 0 2.034951 -0.667598 -0.673964 5 1 0 2.825587 1.287916 -1.088822 6 1 0 2.826016 -1.285814 -1.090203 7 6 0 -0.420895 0.775061 -0.792950 8 1 0 -0.417773 1.190545 -1.804426 9 6 0 -0.420647 -0.774366 -0.793760 10 1 0 -0.417433 -1.188792 -1.805671 11 1 0 0.842256 -2.384732 -0.043115 12 1 0 0.841452 2.385046 -0.040560 13 6 0 0.741666 -0.777339 1.445313 14 1 0 -0.156533 -1.181708 1.924329 15 1 0 1.597909 -1.171759 2.002110 16 6 0 0.741399 0.776027 1.446142 17 1 0 -0.156941 1.179576 1.925585 18 1 0 1.597500 1.170147 2.003369 19 8 0 -1.676273 -1.151375 -0.204114 20 8 0 -1.676667 1.151047 -0.202964 21 6 0 -2.284463 -0.000551 0.366223 22 1 0 -2.145696 -0.001078 1.454658 23 1 0 -3.345510 -0.000599 0.102605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518761 0.000000 3 C 2.400044 2.583871 0.000000 4 C 1.336588 2.400042 1.518760 0.000000 5 H 1.086844 2.278429 3.441138 2.149709 0.000000 6 H 2.149709 3.441137 2.278428 1.086844 2.573731 7 C 2.460827 1.550132 2.531092 2.850719 3.300032 8 H 2.750700 2.176063 3.298952 3.278185 3.322794 9 C 2.850731 2.531092 1.550132 2.460835 3.857215 10 H 3.278236 3.298977 2.176071 2.750743 4.143083 11 H 3.338304 3.677007 1.093567 2.183813 4.302958 12 H 2.183815 1.093567 3.677007 3.338305 2.497867 13 C 2.872660 2.533817 1.551299 2.485148 3.876835 14 H 3.869640 3.290331 2.173707 3.437737 4.906237 15 H 3.276691 3.278714 2.167671 2.757998 4.136551 16 C 2.485149 1.551298 2.533815 2.872661 3.321433 17 H 3.437738 2.173706 3.290325 3.869638 4.241917 18 H 2.758006 2.167671 3.278720 3.276703 3.329221 19 O 4.159969 3.495473 2.503846 3.771999 5.196113 20 O 3.772002 2.503859 3.495504 4.159977 4.590618 21 C 4.492683 3.380803 3.380829 4.492691 5.467167 22 H 4.738451 3.550249 3.550297 4.738469 5.731008 23 H 5.476975 4.359367 4.359381 5.476979 6.415778 6 7 8 9 10 6 H 0.000000 7 C 3.857201 0.000000 8 H 4.143023 1.093490 0.000000 9 C 3.300042 1.549427 2.209599 0.000000 10 H 3.322840 2.209600 2.379337 1.093491 0.000000 11 H 2.497862 3.484551 4.180012 2.179833 2.474610 12 H 4.302960 2.179832 2.474613 3.484550 4.180039 13 C 3.321431 2.961641 3.972112 2.522782 3.475874 14 H 4.241915 3.358934 4.427126 2.761104 3.739120 15 H 3.329212 3.959550 4.912552 3.471221 4.308258 16 C 3.876837 2.522789 3.475874 2.961627 3.972114 17 H 4.906237 2.761112 3.739136 3.358909 4.427109 18 H 4.136567 3.471227 4.308253 3.959543 4.912569 19 O 4.590624 2.373574 3.103129 1.437503 2.037416 20 O 5.196117 1.437502 2.037413 2.373571 3.103092 21 C 5.467182 2.327690 3.100800 2.327695 3.100781 22 H 5.731037 2.937528 3.876507 2.937542 3.876506 23 H 6.415785 3.155477 3.691508 3.155473 3.691470 11 12 13 14 15 11 H 0.000000 12 H 4.769779 0.000000 13 C 2.192999 3.495491 0.000000 14 H 2.513102 4.192672 1.095323 0.000000 15 H 2.495047 4.170802 1.094870 1.756193 0.000000 16 C 3.495491 2.192998 1.553366 2.206280 2.199222 17 H 4.192668 2.513100 2.206281 2.361285 2.934984 18 H 4.170810 2.495042 2.199223 2.934980 2.341907 19 O 2.808928 4.344187 2.950752 2.615492 3.948177 20 O 4.344221 2.808924 3.504829 3.503987 4.580461 21 C 3.953258 3.953213 3.305343 2.889794 4.372718 22 H 4.105239 4.105158 2.989905 2.360349 3.960401 23 H 4.821069 4.821043 4.371635 3.857884 5.423755 16 17 18 19 20 16 C 0.000000 17 H 1.095323 0.000000 18 H 1.094871 1.756190 0.000000 19 O 3.504762 3.503900 4.580397 0.000000 20 O 2.950802 2.615550 3.948220 2.302422 0.000000 21 C 3.305320 2.889751 4.372690 1.421117 1.421115 22 H 2.989864 2.360268 3.960350 2.072453 2.072460 23 H 4.371620 3.857855 5.423735 2.050540 2.050536 21 22 23 21 C 0.000000 22 H 1.097245 0.000000 23 H 1.093305 1.807650 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 2.027620 0.668338 -0.668397 2 6 0 0.799483 1.291939 -0.028526 3 6 0 0.799511 -1.291932 -0.028631 4 6 0 2.027632 -0.668250 -0.668454 5 1 0 2.824666 1.286934 -1.072484 6 1 0 2.824691 -1.286797 -1.072592 7 6 0 -0.425938 0.774736 -0.824613 8 1 0 -0.407724 1.189720 -1.836135 9 6 0 -0.425932 -0.774691 -0.824657 10 1 0 -0.407757 -1.189617 -1.836204 11 1 0 0.825417 -2.384885 -0.054545 12 1 0 0.825361 2.384895 -0.054348 13 6 0 0.702995 -0.776741 1.431434 14 1 0 -0.202287 -1.180731 1.897255 15 1 0 1.550808 -1.171020 2.001081 16 6 0 0.702971 0.776626 1.431495 17 1 0 -0.202324 1.180554 1.897344 18 1 0 1.550767 1.170887 2.001182 19 8 0 -1.690240 -1.151210 -0.253540 20 8 0 -1.690272 1.151211 -0.253529 21 6 0 -2.306645 -0.000009 0.307134 22 1 0 -2.184060 -0.000020 1.397509 23 1 0 -3.363659 -0.000021 0.027785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131687 1.1750551 1.0761450 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 675.8694355410 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000127 0.000003 Ang= 0.01 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=164757868. 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) = -500.584501589 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 -0.002323083 0.003882127 0.000549816 2 6 0.000830992 0.000361626 -0.001075618 3 6 0.000831179 -0.000360109 -0.001075987 4 6 -0.002321699 -0.003883423 0.000545252 5 1 0.000592457 -0.000881508 -0.000162794 6 1 0.000592190 0.000881899 -0.000161809 7 6 -0.004551111 0.002815395 0.001488783 8 1 0.000655064 -0.000475898 -0.000643119 9 6 -0.004550497 -0.002819004 0.001486659 10 1 0.000655680 0.000476798 -0.000642564 11 1 -0.000143308 -0.000325803 0.000211047 12 1 -0.000143206 0.000325598 0.000211105 13 6 0.000493439 -0.000849586 0.001464415 14 1 -0.000185292 0.000444160 -0.000569985 15 1 0.000097675 0.000524152 0.000118171 16 6 0.000492983 0.000848407 0.001465501 17 1 -0.000185325 -0.000443663 -0.000570388 18 1 0.000097990 -0.000524422 0.000117532 19 8 0.002370020 0.005074400 0.000393642 20 8 0.002372273 -0.005073176 0.000389906 21 6 0.008297362 0.000004404 -0.008076131 22 1 -0.001855350 -0.000001120 0.002538172 23 1 -0.002120435 -0.000001253 0.001998393 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297362 RMS 0.002204798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079235 RMS 0.000929447 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6623D-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 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20796 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36127 0.36216 0.36262 Eigenvalues --- 0.39321 0.39451 0.51659 RFO step: Lambda=-5.88890505D-04 EMin= 3.65404832D-03 Quartic linear search produced a step of 0.10730. Iteration 1 RMS(Cart)= 0.00882758 RMS(Int)= 0.00009009 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87004 -0.00170 0.00020 -0.00625 -0.00604 2.86400 R2 2.52579 0.00265 -0.00111 0.00544 0.00433 2.53012 R3 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R4 2.92932 -0.00012 -0.00074 0.00003 -0.00070 2.92863 R5 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R6 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R7 2.87004 -0.00170 0.00020 -0.00625 -0.00604 2.86400 R8 2.92932 -0.00012 -0.00074 0.00003 -0.00070 2.92863 R9 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R10 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R11 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R12 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R13 2.92799 0.00059 -0.00163 0.00648 0.00485 2.93284 R14 2.71648 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R15 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06593 R16 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R17 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R18 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R19 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R20 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R21 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R22 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67034 R23 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R24 2.07349 0.00228 -0.00050 0.00764 0.00714 2.08063 R25 2.06605 0.00158 -0.00138 0.00560 0.00422 2.07027 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.11294 0.00103 0.00353 0.00494 0.00846 2.12140 A3 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A4 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A5 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A6 1.88645 0.00004 0.00134 -0.00074 0.00060 1.88705 A7 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A8 1.90004 0.00008 -0.00079 0.00015 -0.00063 1.89941 A9 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A10 1.86074 -0.00064 0.00165 -0.00656 -0.00492 1.85582 A11 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A12 1.88645 0.00004 0.00134 -0.00074 0.00060 1.88705 A13 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A14 1.90003 0.00008 -0.00079 0.00015 -0.00063 1.89940 A15 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A16 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A17 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A18 2.11293 0.00103 0.00353 0.00494 0.00846 2.12139 A19 1.91269 0.00002 -0.00410 0.00250 -0.00176 1.91093 A20 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A21 1.98656 -0.00025 0.00382 -0.00701 -0.00319 1.98337 A22 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A23 1.85746 0.00068 0.00462 0.00812 0.01283 1.87029 A24 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A25 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A26 1.91271 0.00002 -0.00410 0.00250 -0.00177 1.91094 A27 1.98654 -0.00025 0.00382 -0.00700 -0.00319 1.98336 A28 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A29 1.83580 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A30 1.85746 0.00068 0.00462 0.00813 0.01283 1.87029 A31 1.90625 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A32 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A33 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A34 1.86075 0.00028 0.00018 0.00470 0.00488 1.86563 A35 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A36 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A37 1.90937 0.00011 -0.00112 0.00218 0.00105 1.91043 A38 1.90625 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A39 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A40 1.94852 -0.00018 0.00132 -0.00534 -0.00404 1.94448 A41 1.93918 -0.00030 0.00107 -0.00287 -0.00182 1.93736 A42 1.86074 0.00028 0.00018 0.00471 0.00488 1.86563 A43 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90105 A44 1.90292 -0.00001 -0.00084 -0.00106 -0.00187 1.90105 A45 1.88856 0.00104 0.00195 0.00301 0.00489 1.89345 A46 1.92154 0.00034 0.00102 0.00508 0.00604 1.92758 A47 1.89498 0.00031 0.00230 0.00486 0.00702 1.90200 A48 1.92155 0.00034 0.00102 0.00507 0.00604 1.92759 A49 1.89498 0.00031 0.00230 0.00486 0.00702 1.90199 A50 1.94112 -0.00227 -0.00809 -0.02224 -0.03031 1.91081 D1 -1.02835 -0.00004 0.00030 -0.00065 -0.00039 -1.02874 D2 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D3 1.01188 -0.00026 0.00087 -0.00424 -0.00336 1.00851 D4 2.12386 0.00012 -0.00019 0.00558 0.00538 2.12924 D5 0.02148 0.00006 0.00087 0.00429 0.00517 0.02664 D6 -2.11910 -0.00010 0.00039 0.00199 0.00241 -2.11669 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D9 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.18080 0.00014 0.00749 0.00052 0.00796 -1.17285 D12 0.97624 0.00008 -0.00004 -0.00052 -0.00054 0.97570 D13 3.02500 -0.00057 0.00194 -0.00701 -0.00505 3.01995 D14 0.94975 0.00029 0.00623 0.00332 0.00949 0.95924 D15 3.10679 0.00023 -0.00131 0.00228 0.00099 3.10779 D16 -1.12763 -0.00043 0.00068 -0.00421 -0.00352 -1.13115 D17 3.07121 0.00040 0.00545 0.00478 0.01016 3.08136 D18 -1.05493 0.00034 -0.00208 0.00374 0.00166 -1.05327 D19 0.99383 -0.00032 -0.00010 -0.00275 -0.00285 0.99098 D20 -0.96068 0.00026 -0.00062 0.00460 0.00398 -0.95670 D21 -3.09817 0.00058 -0.00150 0.01269 0.01119 -3.08698 D22 1.16046 0.00018 -0.00090 0.00619 0.00530 1.16576 D23 1.05395 -0.00043 0.00163 -0.00344 -0.00182 1.05213 D24 -1.08354 -0.00012 0.00075 0.00465 0.00539 -1.07815 D25 -3.10810 -0.00051 0.00135 -0.00186 -0.00050 -3.10859 D26 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D27 1.02771 0.00018 -0.00091 0.00763 0.00671 1.03443 D28 -0.99684 -0.00021 -0.00031 0.00113 0.00082 -0.99602 D29 1.02835 0.00004 -0.00030 0.00065 0.00039 1.02874 D30 -2.12387 -0.00012 0.00019 -0.00558 -0.00538 -2.12924 D31 3.13074 0.00010 -0.00135 0.00194 0.00061 3.13134 D32 -0.02148 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D33 -1.01187 0.00026 -0.00087 0.00424 0.00336 -1.00851 D34 2.11910 0.00010 -0.00039 -0.00199 -0.00241 2.11669 D35 -0.97620 -0.00008 0.00004 0.00050 0.00052 -0.97568 D36 1.18085 -0.00014 -0.00749 -0.00054 -0.00798 1.17287 D37 -3.02495 0.00057 -0.00195 0.00699 0.00503 -3.01993 D38 -3.10676 -0.00023 0.00130 -0.00230 -0.00101 -3.10777 D39 -0.94971 -0.00029 -0.00623 -0.00334 -0.00951 -0.95922 D40 1.12767 0.00043 -0.00069 0.00419 0.00350 1.13117 D41 1.05497 -0.00034 0.00208 -0.00376 -0.00168 1.05329 D42 -3.07116 -0.00040 -0.00545 -0.00480 -0.01018 -3.08135 D43 -0.99378 0.00032 0.00009 0.00273 0.00283 -0.99096 D44 3.09818 -0.00058 0.00150 -0.01270 -0.01120 3.08698 D45 -1.16045 -0.00018 0.00089 -0.00620 -0.00531 -1.16576 D46 0.96069 -0.00026 0.00062 -0.00461 -0.00398 0.95670 D47 1.08354 0.00012 -0.00075 -0.00465 -0.00539 1.07815 D48 3.10810 0.00051 -0.00135 0.00185 0.00049 3.10860 D49 -1.05395 0.00043 -0.00163 0.00344 0.00182 -1.05213 D50 -1.02771 -0.00018 0.00091 -0.00763 -0.00672 -1.03443 D51 0.99685 0.00021 0.00031 -0.00113 -0.00083 0.99602 D52 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D53 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.12895 -0.00007 0.00809 -0.00231 0.00574 -2.12320 D55 2.14118 -0.00048 0.00429 -0.00896 -0.00468 2.13650 D56 2.12888 0.00007 -0.00809 0.00234 -0.00571 2.12317 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.01309 -0.00040 -0.00380 -0.00663 -0.01040 -2.02350 D59 -2.14125 0.00048 -0.00429 0.00898 0.00471 -2.13654 D60 2.01301 0.00040 0.00380 0.00667 0.01044 2.02345 D61 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D62 -1.89911 0.00016 -0.00192 0.01015 0.00820 -1.89090 D63 2.27549 -0.00018 -0.00207 0.00567 0.00348 2.27897 D64 0.19269 -0.00002 -0.00033 0.00655 0.00622 0.19890 D65 1.89917 -0.00016 0.00191 -0.01018 -0.00823 1.89094 D66 -0.19261 0.00002 0.00033 -0.00658 -0.00625 -0.19886 D67 -2.27542 0.00018 0.00207 -0.00570 -0.00351 -2.27894 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11203 -0.00036 0.00002 -0.00764 -0.00762 2.10442 D70 -2.09644 -0.00033 0.00180 -0.00714 -0.00533 -2.10177 D71 -2.11205 0.00036 -0.00002 0.00765 0.00763 -2.10442 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07471 0.00003 0.00177 0.00051 0.00229 2.07700 D74 2.09642 0.00033 -0.00180 0.00714 0.00534 2.10176 D75 -2.07473 -0.00003 -0.00177 -0.00050 -0.00228 -2.07701 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D77 0.32059 0.00025 -0.00011 0.01211 0.01205 0.33264 D78 -1.78017 -0.00102 -0.00309 0.00104 -0.00208 -1.78225 D79 2.37420 0.00137 0.00479 0.02221 0.02709 2.40129 D80 -0.32062 -0.00025 0.00011 -0.01210 -0.01203 -0.33266 D81 1.78013 0.00102 0.00309 -0.00103 0.00210 1.78223 D82 -2.37423 -0.00137 -0.00479 -0.02220 -0.02707 -2.40131 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058791 0.001800 NO RMS Displacement 0.008842 0.001200 NO Predicted change in Energy=-3.404027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026857 0.670132 -0.674119 2 6 0 0.813054 1.295129 -0.016100 3 6 0 0.813483 -1.294849 -0.017481 4 6 0 2.027078 -0.668747 -0.674834 5 1 0 2.825904 1.279664 -1.089565 6 1 0 2.826328 -1.277572 -1.090929 7 6 0 -0.421259 0.776347 -0.796550 8 1 0 -0.409915 1.185104 -1.810436 9 6 0 -0.421007 -0.775645 -0.797369 10 1 0 -0.409551 -1.183327 -1.811687 11 1 0 0.838644 -2.387378 -0.043368 12 1 0 0.837850 2.387694 -0.040822 13 6 0 0.735956 -0.778056 1.445667 14 1 0 -0.167171 -1.177880 1.916509 15 1 0 1.588258 -1.170356 2.008522 16 6 0 0.735696 0.776751 1.446495 17 1 0 -0.167565 1.175772 1.917761 18 1 0 1.587863 1.168737 2.009772 19 8 0 -1.669355 -1.146886 -0.207624 20 8 0 -1.669742 1.146558 -0.206444 21 6 0 -2.264067 -0.000558 0.366002 22 1 0 -2.125308 -0.001100 1.458245 23 1 0 -3.334697 -0.000616 0.133716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515562 0.000000 3 C 2.400958 2.589979 0.000000 4 C 1.338879 2.400957 1.515562 0.000000 5 H 1.087475 2.281257 3.439087 2.146260 0.000000 6 H 2.146260 3.439087 2.281256 1.087475 2.557236 7 C 2.453476 1.549763 2.534046 2.845605 3.298978 8 H 2.737566 2.174258 3.295688 3.265776 3.316493 9 C 2.845610 2.534047 1.549763 2.453480 3.853843 10 H 3.265800 3.295700 2.174264 2.737588 4.129886 11 H 3.340369 3.682697 1.093125 2.182846 4.300108 12 H 2.182847 1.093125 3.682697 3.340369 2.505983 13 C 2.873528 2.537874 1.553669 2.485049 3.876790 14 H 3.865263 3.288098 2.171562 3.433511 4.902499 15 H 3.282732 3.283086 2.172662 2.764882 4.139144 16 C 2.485049 1.553669 2.537874 2.873529 3.324680 17 H 3.433512 2.171562 3.288098 3.865263 4.244486 18 H 2.764886 2.172663 3.283090 3.282738 3.339302 19 O 4.145015 3.487474 2.494500 3.756397 5.183948 20 O 3.756400 2.494509 3.487489 4.145021 4.583498 21 C 4.465837 3.360577 3.360590 4.465841 5.446600 22 H 4.715718 3.533818 3.533843 4.715727 5.713685 23 H 5.463401 4.348015 4.348022 5.463404 6.410034 6 7 8 9 10 6 H 0.000000 7 C 3.853837 0.000000 8 H 4.129858 1.093241 0.000000 9 C 3.298983 1.551992 2.207026 0.000000 10 H 3.316517 2.207026 2.368431 1.093241 0.000000 11 H 2.505981 3.487663 4.176608 2.180120 2.476828 12 H 4.300109 2.180119 2.476827 3.487663 4.176620 13 C 3.324679 2.963588 3.971048 2.523842 3.476605 14 H 4.244485 3.353245 4.419585 2.755242 3.736070 15 H 3.339297 3.961848 4.911754 3.473610 4.311079 16 C 3.876790 2.523846 3.476605 2.963583 3.971051 17 H 4.902500 2.755247 3.736077 3.353236 4.419580 18 H 4.139150 3.473613 4.311076 3.961846 4.911763 19 O 4.583499 2.367151 3.097317 1.429682 2.039964 20 O 5.183952 1.429681 2.039960 2.367149 3.097297 21 C 5.446607 2.313233 3.095247 2.313236 3.095238 22 H 5.713699 2.931263 3.877361 2.931272 3.877362 23 H 6.410038 3.155500 3.706751 3.155499 3.706734 11 12 13 14 15 11 H 0.000000 12 H 4.775072 0.000000 13 C 2.194923 3.498857 0.000000 14 H 2.513099 4.189812 1.094161 0.000000 15 H 2.500663 4.174044 1.094131 1.757854 0.000000 16 C 3.498857 2.194923 1.554807 2.203784 2.198627 17 H 4.189812 2.513099 2.203784 2.353652 2.931803 18 H 4.174047 2.500662 2.198628 2.931801 2.339094 19 O 2.802830 4.336722 2.941926 2.601818 3.940037 20 O 4.336738 2.802832 3.495853 3.488217 4.570418 21 C 3.935900 3.935879 3.281816 2.861316 4.348184 22 H 4.090743 4.090702 2.964903 2.330046 3.931988 23 H 4.810901 4.810887 4.346935 3.820670 5.396172 16 17 18 19 20 16 C 0.000000 17 H 1.094162 0.000000 18 H 1.094131 1.757853 0.000000 19 O 3.495820 3.488176 4.570386 0.000000 20 O 2.941955 2.601852 3.940063 2.293444 0.000000 21 C 3.281806 2.861298 4.348172 1.413081 1.413079 22 H 2.964883 2.330008 3.931964 2.072640 2.072643 23 H 4.346929 3.820658 5.396163 2.050320 2.050315 21 22 23 21 C 0.000000 22 H 1.101022 0.000000 23 H 1.095539 1.793600 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 2.020082 0.669461 -0.666069 2 6 0 0.796088 1.294991 -0.027728 3 6 0 0.796102 -1.294988 -0.027781 4 6 0 2.020088 -0.669418 -0.666097 5 1 0 2.825730 1.278652 -1.069084 6 1 0 2.825742 -1.278585 -1.069136 7 6 0 -0.425763 0.776007 -0.827417 8 1 0 -0.398250 1.184243 -1.841203 9 6 0 -0.425760 -0.775985 -0.827440 10 1 0 -0.398266 -1.184189 -1.841240 11 1 0 0.821486 -2.387534 -0.052708 12 1 0 0.821459 2.387539 -0.052611 13 6 0 0.695436 -0.777432 1.433688 14 1 0 -0.215123 -1.176868 1.890332 15 1 0 1.538625 -1.169580 2.010207 16 6 0 0.695425 0.777375 1.433719 17 1 0 -0.215139 1.176783 1.890377 18 1 0 1.538606 1.169514 2.010257 19 8 0 -1.683379 -1.146723 -0.257405 20 8 0 -1.683396 1.146722 -0.257402 21 6 0 -2.286931 -0.000005 0.306119 22 1 0 -2.165536 -0.000009 1.400428 23 1 0 -3.353738 -0.000009 0.056860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116018 1.1829789 1.0836918 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 677.1167881349 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000688 0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584850721 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 0.000025928 0.001059643 0.000233002 2 6 0.001100116 -0.000592624 -0.000433376 3 6 0.001100144 0.000593649 -0.000432646 4 6 0.000026337 -0.001059903 0.000231699 5 1 -0.000181499 -0.000434614 0.000045424 6 1 -0.000181659 0.000434553 0.000045856 7 6 -0.000799897 0.001279589 0.000997418 8 1 -0.000138991 0.000279047 -0.000612817 9 6 -0.000799624 -0.001281022 0.000996888 10 1 -0.000138686 -0.000278605 -0.000612859 11 1 -0.000146542 -0.000595410 0.000173555 12 1 -0.000146649 0.000595147 0.000174134 13 6 0.000134979 0.000257123 -0.000114840 14 1 -0.000328895 -0.000112104 0.000197553 15 1 0.000313844 0.000006437 0.000051560 16 6 0.000134764 -0.000256793 -0.000114793 17 1 -0.000328889 0.000111631 0.000197582 18 1 0.000313951 -0.000006501 0.000051430 19 8 0.000546268 0.001237848 -0.000676463 20 8 0.000547385 -0.001236312 -0.000676849 21 6 -0.000244025 -0.000000138 -0.000589321 22 1 0.000046590 -0.000000300 0.000847687 23 1 -0.000854952 -0.000000341 0.000020175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281022 RMS 0.000561523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845742 RMS 0.000280037 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=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5463D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01274 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08451 0.08767 0.08868 0.10193 0.10269 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20750 0.23680 0.24185 Eigenvalues --- 0.25477 0.25786 0.27270 0.27767 0.27804 Eigenvalues --- 0.30067 0.32583 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35729 0.36090 0.36216 0.36761 Eigenvalues --- 0.38159 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60648500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03296 -0.03296 Iteration 1 RMS(Cart)= 0.00473573 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000983 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 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R2 2.53012 0.00052 0.00014 0.00124 0.00138 2.53150 R3 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R4 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R5 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R6 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R7 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R8 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R9 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R10 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R11 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R12 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R13 2.93284 0.00083 0.00016 0.00309 0.00325 2.93609 R14 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R15 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R16 2.70171 -0.00043 -0.00049 -0.00189 -0.00238 2.69933 R17 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R18 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R19 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R20 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R21 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R22 2.67034 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R23 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R24 2.08063 0.00085 0.00024 0.00285 0.00308 2.08371 R25 2.07027 0.00083 0.00014 0.00261 0.00275 2.07301 A1 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A2 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A3 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A4 1.85582 0.00006 -0.00016 0.00016 0.00000 1.85582 A5 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A6 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88544 A7 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A8 1.89941 0.00021 -0.00002 0.00133 0.00131 1.90072 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A10 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85582 A11 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A12 1.88705 -0.00025 0.00002 -0.00163 -0.00161 1.88544 A13 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A14 1.89940 0.00021 -0.00002 0.00133 0.00131 1.90072 A15 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A16 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A17 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A18 2.12139 0.00024 0.00028 0.00222 0.00250 2.12390 A19 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A20 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A21 1.98337 0.00069 -0.00011 0.00577 0.00566 1.98903 A22 1.95347 0.00016 -0.00022 -0.00114 -0.00136 1.95211 A23 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A24 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A25 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A26 1.91094 -0.00011 -0.00006 -0.00093 -0.00099 1.90995 A27 1.98336 0.00070 -0.00011 0.00577 0.00567 1.98903 A28 1.95347 0.00016 -0.00022 -0.00114 -0.00136 1.95211 A29 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83131 A30 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86922 A31 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A32 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90234 A33 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A34 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A35 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A36 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A37 1.91043 0.00009 0.00003 0.00035 0.00038 1.91081 A38 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A39 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A40 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A41 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A42 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A43 1.90105 0.00082 -0.00006 0.00360 0.00354 1.90459 A44 1.90105 0.00082 -0.00006 0.00360 0.00354 1.90459 A45 1.89345 -0.00080 0.00016 -0.00299 -0.00283 1.89061 A46 1.92758 0.00015 0.00020 0.00037 0.00057 1.92815 A47 1.90200 0.00032 0.00023 0.00253 0.00276 1.90476 A48 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A49 1.90199 0.00032 0.00023 0.00253 0.00276 1.90476 A50 1.91081 -0.00014 -0.00100 -0.00273 -0.00373 1.90708 D1 -1.02874 -0.00011 -0.00001 -0.00031 -0.00032 -1.02906 D2 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D3 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D4 2.12924 -0.00008 0.00018 -0.00150 -0.00133 2.12791 D5 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D6 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12473 0.00002 0.00019 -0.00129 -0.00109 -3.12582 D9 3.12473 -0.00002 -0.00019 0.00129 0.00109 3.12582 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17285 -0.00005 0.00026 0.00212 0.00238 -1.17046 D12 0.97570 -0.00001 -0.00002 -0.00024 -0.00026 0.97544 D13 3.01995 -0.00018 -0.00017 0.00087 0.00071 3.02066 D14 0.95924 0.00010 0.00031 0.00443 0.00474 0.96398 D15 3.10779 0.00013 0.00003 0.00206 0.00210 3.10988 D16 -1.13115 -0.00004 -0.00012 0.00318 0.00306 -1.12809 D17 3.08136 0.00011 0.00033 0.00329 0.00362 3.08499 D18 -1.05327 0.00015 0.00005 0.00093 0.00098 -1.05229 D19 0.99098 -0.00002 -0.00009 0.00204 0.00195 0.99293 D20 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D21 -3.08698 -0.00003 0.00037 -0.00155 -0.00119 -3.08816 D22 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16328 D23 1.05213 0.00000 -0.00006 -0.00040 -0.00046 1.05167 D24 -1.07815 0.00001 0.00018 -0.00154 -0.00136 -1.07952 D25 -3.10859 -0.00005 -0.00002 -0.00265 -0.00267 -3.11126 D26 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D27 1.03443 -0.00001 0.00022 -0.00199 -0.00177 1.03266 D28 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D29 1.02874 0.00011 0.00001 0.00031 0.00032 1.02906 D30 -2.12924 0.00008 -0.00018 0.00151 0.00133 -2.12792 D31 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D32 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D33 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D34 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D35 -0.97568 0.00001 0.00002 0.00023 0.00025 -0.97543 D36 1.17287 0.00005 -0.00026 -0.00213 -0.00240 1.17047 D37 -3.01993 0.00018 0.00017 -0.00089 -0.00072 -3.02065 D38 -3.10777 -0.00013 -0.00003 -0.00207 -0.00211 -3.10988 D39 -0.95922 -0.00010 -0.00031 -0.00444 -0.00475 -0.96397 D40 1.13117 0.00004 0.00012 -0.00319 -0.00308 1.12809 D41 1.05329 -0.00015 -0.00006 -0.00094 -0.00099 1.05230 D42 -3.08135 -0.00011 -0.00034 -0.00330 -0.00364 -3.08498 D43 -0.99096 0.00002 0.00009 -0.00205 -0.00196 -0.99292 D44 3.08698 0.00003 -0.00037 0.00155 0.00118 3.08816 D45 -1.16576 0.00009 -0.00017 0.00266 0.00248 -1.16328 D46 0.95670 0.00004 -0.00013 0.00041 0.00027 0.95698 D47 1.07815 -0.00001 -0.00018 0.00154 0.00136 1.07951 D48 3.10860 0.00005 0.00002 0.00265 0.00266 3.11126 D49 -1.05213 0.00000 0.00006 0.00039 0.00046 -1.05167 D50 -1.03443 0.00001 -0.00022 0.00199 0.00177 -1.03266 D51 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D52 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -2.12320 0.00013 0.00019 0.00229 0.00248 -2.12072 D55 2.13650 0.00051 -0.00015 0.00561 0.00545 2.14196 D56 2.12317 -0.00013 -0.00019 -0.00227 -0.00246 2.12071 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.02350 0.00038 -0.00034 0.00333 0.00298 -2.02051 D59 -2.13654 -0.00051 0.00016 -0.00559 -0.00543 -2.14197 D60 2.02345 -0.00038 0.00034 -0.00330 -0.00296 2.02050 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 -1.89090 0.00006 0.00027 -0.00245 -0.00218 -1.89308 D63 2.27897 -0.00010 0.00011 -0.00385 -0.00374 2.27524 D64 0.19890 0.00000 0.00020 -0.00096 -0.00076 0.19814 D65 1.89094 -0.00006 -0.00027 0.00243 0.00216 1.89310 D66 -0.19886 0.00000 -0.00021 0.00094 0.00074 -0.19812 D67 -2.27894 0.00010 -0.00012 0.00383 0.00372 -2.27522 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10442 0.00005 -0.00025 0.00149 0.00123 2.10565 D70 -2.10177 0.00005 -0.00018 0.00199 0.00181 -2.09995 D71 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10565 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07700 0.00000 0.00008 0.00050 0.00058 2.07758 D74 2.10176 -0.00005 0.00018 -0.00198 -0.00181 2.09995 D75 -2.07701 0.00000 -0.00008 -0.00050 -0.00057 -2.07758 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33264 -0.00015 0.00040 -0.00219 -0.00179 0.33085 D78 -1.78225 0.00009 -0.00007 -0.00097 -0.00104 -1.78329 D79 2.40129 -0.00003 0.00089 0.00057 0.00146 2.40275 D80 -0.33266 0.00015 -0.00040 0.00220 0.00180 -0.33086 D81 1.78223 -0.00009 0.00007 0.00098 0.00105 1.78328 D82 -2.40131 0.00003 -0.00089 -0.00056 -0.00145 -2.40276 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027162 0.001800 NO RMS Displacement 0.004733 0.001200 NO Predicted change in Energy=-3.079877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026225 0.670495 -0.673703 2 6 0 0.814071 1.295821 -0.014504 3 6 0 0.814497 -1.295540 -0.015882 4 6 0 2.026445 -0.669114 -0.674416 5 1 0 2.825498 1.277132 -1.091724 6 1 0 2.825918 -1.275043 -1.093081 7 6 0 -0.422654 0.777206 -0.794276 8 1 0 -0.410080 1.184944 -1.809603 9 6 0 -0.422400 -0.776503 -0.795099 10 1 0 -0.409702 -1.183160 -1.810859 11 1 0 0.838638 -2.388951 -0.039905 12 1 0 0.837850 2.389265 -0.037364 13 6 0 0.741094 -0.778032 1.447699 14 1 0 -0.160442 -1.178224 1.922374 15 1 0 1.596740 -1.168856 2.007088 16 6 0 0.740838 0.776732 1.448526 17 1 0 -0.160829 1.176123 1.923627 18 1 0 1.596354 1.167243 2.008331 19 8 0 -1.672701 -1.144942 -0.210810 20 8 0 -1.673081 1.144615 -0.209610 21 6 0 -2.271892 -0.000561 0.359688 22 1 0 -2.139681 -0.001115 1.454385 23 1 0 -3.343372 -0.000614 0.124478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514891 0.000000 3 C 2.401314 2.591362 0.000000 4 C 1.339609 2.401314 1.514891 0.000000 5 H 1.087009 2.281796 3.438052 2.144879 0.000000 6 H 2.144879 3.438052 2.281796 1.087009 2.552175 7 C 2.454166 1.551288 2.536280 2.846804 3.299832 8 H 2.736879 2.175597 3.296942 3.265400 3.315541 9 C 2.846806 2.536281 1.551287 2.454168 3.854121 10 H 3.265409 3.296947 2.175599 2.736888 4.127555 11 H 3.342495 3.684942 1.093941 2.184338 4.300477 12 H 2.184338 1.093941 3.684942 3.342495 2.509832 13 C 2.872306 2.538549 1.554115 2.483418 3.875192 14 H 3.865086 3.289691 2.172811 3.432927 4.901979 15 H 3.279377 3.282383 2.172639 2.761313 4.134651 16 C 2.483417 1.554115 2.538549 2.872306 3.324015 17 H 3.432927 2.172811 3.289693 3.865087 4.245079 18 H 2.761314 2.172639 3.282384 3.279378 3.336647 19 O 4.146340 3.489971 2.499366 3.758327 5.184231 20 O 3.758329 2.499371 3.489976 4.146342 4.586164 21 C 4.471244 3.368055 3.368059 4.471245 5.451833 22 H 4.725949 3.544620 3.544629 4.725952 5.724473 23 H 5.469922 4.357108 4.357110 5.469923 6.416131 6 7 8 9 10 6 H 0.000000 7 C 3.854119 0.000000 8 H 4.127545 1.094211 0.000000 9 C 3.299834 1.553710 2.208313 0.000000 10 H 3.315552 2.208313 2.368105 1.094211 0.000000 11 H 2.509832 3.490628 4.178978 2.181862 2.479629 12 H 4.300477 2.181862 2.479627 3.490628 4.178982 13 C 3.324015 2.966400 3.973474 2.526631 3.479463 14 H 4.245079 3.357477 4.424312 2.759468 3.741548 15 H 3.336646 3.963931 4.912721 3.476078 4.313088 16 C 3.875192 2.526633 3.479462 2.966399 3.973476 17 H 4.901980 2.759471 3.741552 3.357475 4.424312 18 H 4.134652 3.476080 4.313087 3.963930 4.912725 19 O 4.586164 2.365947 3.094951 1.428423 2.038819 20 O 5.184232 1.428423 2.038817 2.365945 3.094941 21 C 5.451836 2.314354 3.094768 2.314355 3.094764 22 H 5.724479 2.934356 3.879675 2.934359 3.879675 23 H 6.416132 3.159067 3.708156 3.159067 3.708148 11 12 13 14 15 11 H 0.000000 12 H 4.778217 0.000000 13 C 2.194890 3.499506 0.000000 14 H 2.512879 4.190959 1.094640 0.000000 15 H 2.500706 4.173239 1.094435 1.759248 0.000000 16 C 3.499507 2.194890 1.554765 2.204244 2.197697 17 H 4.190960 2.512879 2.204245 2.354347 2.931713 18 H 4.173239 2.500707 2.197698 2.931713 2.336100 19 O 2.807773 4.338614 2.951556 2.615054 3.950808 20 O 4.338620 2.807775 3.503068 3.497001 4.577950 21 C 3.942014 3.942007 3.296410 2.878733 4.364075 22 H 4.099396 4.099381 2.983708 2.349891 3.953472 23 H 4.818753 4.818748 4.363273 3.840604 5.414214 16 17 18 19 20 16 C 0.000000 17 H 1.094640 0.000000 18 H 1.094435 1.759247 0.000000 19 O 3.503056 3.496987 4.577937 0.000000 20 O 2.951569 2.615071 3.950821 2.289557 0.000000 21 C 3.296407 2.878729 4.364072 1.412128 1.412127 22 H 2.983701 2.349879 3.953464 2.073472 2.073474 23 H 4.363272 3.840602 5.414212 2.052570 2.052568 21 22 23 21 C 0.000000 22 H 1.102653 0.000000 23 H 1.096992 1.793746 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 2.017758 0.669813 -0.672232 2 6 0 0.797533 1.295682 -0.028622 3 6 0 0.797538 -1.295680 -0.028644 4 6 0 2.017760 -0.669796 -0.672244 5 1 0 2.822317 1.276101 -1.080506 6 1 0 2.822322 -1.276074 -1.080528 7 6 0 -0.429396 0.776860 -0.823582 8 1 0 -0.404013 1.184065 -1.838884 9 6 0 -0.429396 -0.776850 -0.823592 10 1 0 -0.404020 -1.184040 -1.838900 11 1 0 0.821792 -2.389108 -0.051792 12 1 0 0.821783 2.389110 -0.051752 13 6 0 0.705862 -0.777394 1.433631 14 1 0 -0.201628 -1.177190 1.897164 15 1 0 1.554354 -1.168064 2.003917 16 6 0 0.705859 0.777371 1.433644 17 1 0 -0.201632 1.177157 1.897184 18 1 0 1.554349 1.168035 2.003937 19 8 0 -1.686993 -1.144779 -0.254847 20 8 0 -1.687000 1.144779 -0.254846 21 6 0 -2.293102 -0.000002 0.307489 22 1 0 -2.174639 -0.000004 1.403760 23 1 0 -3.361545 -0.000003 0.058852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116529 1.1797025 1.0812072 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 676.7338023763 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000005 -0.001490 0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584876170 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081663 -0.000002957 0.000007929 2 6 0.000160298 -0.000128364 -0.000057376 3 6 0.000160398 0.000128625 -0.000057091 4 6 -0.000081657 0.000002927 0.000007865 5 1 -0.000059757 -0.000053574 0.000022752 6 1 -0.000059786 0.000053550 0.000022786 7 6 -0.000171573 0.000355189 0.000060432 8 1 -0.000002157 0.000108234 -0.000043796 9 6 -0.000171515 -0.000355465 0.000060370 10 1 -0.000002029 -0.000108350 -0.000043800 11 1 -0.000026614 -0.000068863 0.000038422 12 1 -0.000026595 0.000068799 0.000038532 13 6 -0.000079760 0.000173477 -0.000137398 14 1 -0.000131788 -0.000009119 0.000079439 15 1 0.000027912 -0.000070895 0.000016492 16 6 -0.000079877 -0.000173314 -0.000137347 17 1 -0.000131786 0.000008899 0.000079369 18 1 0.000027939 0.000070844 0.000016478 19 8 0.000255267 -0.000255661 -0.000155570 20 8 0.000255431 0.000256326 -0.000154729 21 6 -0.000039604 -0.000000541 0.000591718 22 1 0.000146927 0.000000169 0.000008105 23 1 0.000111988 0.000000065 -0.000263584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591718 RMS 0.000143126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328563 RMS 0.000089013 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= -2.54D-05 DEPred=-3.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5854D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01276 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05723 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08872 0.09502 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21016 0.23985 0.24198 Eigenvalues --- 0.25496 0.25788 0.27743 0.27807 0.28312 Eigenvalues --- 0.30264 0.32513 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33827 0.35225 0.36081 0.36216 0.36236 Eigenvalues --- 0.38259 0.39304 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80685497D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84530 0.16859 -0.01389 Iteration 1 RMS(Cart)= 0.00207455 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R2 2.53150 0.00002 -0.00015 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R7 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.93609 0.00033 -0.00043 0.00217 0.00174 2.93782 R14 2.69933 -0.00031 0.00016 -0.00078 -0.00062 2.69871 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R17 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R23 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R24 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08390 R25 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07301 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A3 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A4 1.85582 0.00003 -0.00007 0.00048 0.00041 1.85623 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A6 1.88544 0.00005 0.00026 0.00041 0.00066 1.88610 A7 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89964 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85582 0.00003 -0.00007 0.00048 0.00041 1.85623 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A12 1.88544 0.00005 0.00026 0.00041 0.00066 1.88610 A13 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90072 -0.00011 -0.00021 -0.00087 -0.00108 1.89963 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A19 1.90995 0.00006 0.00013 0.00026 0.00038 1.91033 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98903 -0.00018 -0.00092 -0.00030 -0.00122 1.98782 A22 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A23 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A24 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90995 0.00006 0.00013 0.00025 0.00038 1.91033 A27 1.98903 -0.00018 -0.00092 -0.00029 -0.00121 1.98781 A28 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A29 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A30 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A31 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90257 A32 1.90234 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A33 1.91081 0.00003 -0.00004 0.00013 0.00009 1.91090 A34 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A35 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A36 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A37 1.91081 0.00003 -0.00004 0.00013 0.00009 1.91090 A38 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A39 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A40 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A41 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A42 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A43 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A44 1.90459 -0.00019 -0.00057 0.00031 -0.00027 1.90432 A45 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89056 A46 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A47 1.90476 -0.00016 -0.00033 -0.00085 -0.00118 1.90358 A48 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A49 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A50 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 D1 -1.02906 0.00000 0.00004 -0.00001 0.00004 -1.02902 D2 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D3 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D4 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12768 D5 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D6 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12610 D9 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12610 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17046 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D12 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D13 3.02066 -0.00004 -0.00018 -0.00121 -0.00139 3.01927 D14 0.96398 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D15 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11040 D16 -1.12809 0.00001 -0.00052 -0.00010 -0.00062 -1.12871 D17 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08302 D18 -1.05229 -0.00004 -0.00013 -0.00058 -0.00070 -1.05300 D19 0.99293 -0.00006 -0.00034 -0.00150 -0.00184 0.99109 D20 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D21 -3.08816 0.00005 0.00034 0.00054 0.00088 -3.08728 D22 1.16328 0.00006 0.00046 0.00052 0.00098 1.16426 D23 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D24 -1.07952 0.00005 0.00029 0.00087 0.00115 -1.07836 D25 -3.11126 0.00006 0.00041 0.00085 0.00125 -3.11001 D26 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D27 1.03266 -0.00002 0.00037 -0.00027 0.00010 1.03275 D28 -0.99909 -0.00001 0.00049 -0.00029 0.00019 -0.99889 D29 1.02906 0.00000 -0.00004 0.00001 -0.00004 1.02902 D30 -2.12792 -0.00003 -0.00028 0.00052 0.00023 -2.12768 D31 3.13252 0.00003 -0.00017 0.00057 0.00039 3.13291 D32 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D33 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D34 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11824 D35 -0.97543 0.00003 -0.00003 0.00028 0.00025 -0.97519 D36 1.17047 0.00006 0.00026 0.00126 0.00152 1.17199 D37 -3.02065 0.00004 0.00018 0.00120 0.00138 -3.01927 D38 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D39 -0.96397 0.00000 0.00060 0.00015 0.00075 -0.96322 D40 1.12809 -0.00001 0.00052 0.00010 0.00062 1.12871 D41 1.05230 0.00004 0.00013 0.00057 0.00070 1.05300 D42 -3.08498 0.00008 0.00042 0.00155 0.00197 -3.08301 D43 -0.99292 0.00006 0.00034 0.00149 0.00184 -0.99108 D44 3.08816 -0.00005 -0.00034 -0.00054 -0.00088 3.08728 D45 -1.16328 -0.00006 -0.00046 -0.00052 -0.00098 -1.16426 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D47 1.07951 -0.00005 -0.00029 -0.00087 -0.00115 1.07836 D48 3.11126 -0.00006 -0.00041 -0.00085 -0.00125 3.11001 D49 -1.05167 -0.00008 -0.00005 -0.00087 -0.00092 -1.05259 D50 -1.03266 0.00002 -0.00037 0.00027 -0.00009 -1.03275 D51 0.99909 0.00001 -0.00049 0.00029 -0.00019 0.99889 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12072 -0.00007 -0.00030 -0.00063 -0.00093 -2.12166 D55 2.14196 -0.00017 -0.00091 -0.00077 -0.00168 2.14028 D56 2.12071 0.00007 0.00030 0.00064 0.00094 2.12165 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 -2.02051 -0.00011 -0.00061 -0.00014 -0.00074 -2.02126 D59 -2.14197 0.00017 0.00091 0.00078 0.00169 -2.14029 D60 2.02050 0.00011 0.00060 0.00015 0.00075 2.02125 D61 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D62 -1.89308 0.00010 0.00045 0.00205 0.00250 -1.89058 D63 2.27524 0.00010 0.00063 0.00193 0.00256 2.27780 D64 0.19814 0.00003 0.00020 0.00119 0.00139 0.19954 D65 1.89310 -0.00010 -0.00045 -0.00206 -0.00251 1.89059 D66 -0.19812 -0.00003 -0.00020 -0.00120 -0.00140 -0.19953 D67 -2.27522 -0.00010 -0.00062 -0.00194 -0.00257 -2.27779 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10565 0.00004 -0.00030 0.00039 0.00009 2.10574 D70 -2.09995 0.00003 -0.00035 0.00044 0.00008 -2.09987 D71 -2.10565 -0.00004 0.00030 -0.00039 -0.00009 -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 2.09995 -0.00003 0.00035 -0.00043 -0.00008 2.09987 D75 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33085 0.00008 0.00044 0.00195 0.00240 0.33325 D78 -1.78329 0.00003 0.00013 0.00165 0.00178 -1.78151 D79 2.40275 -0.00011 0.00015 0.00013 0.00028 2.40304 D80 -0.33086 -0.00008 -0.00045 -0.00195 -0.00239 -0.33325 D81 1.78328 -0.00003 -0.00013 -0.00164 -0.00177 1.78150 D82 -2.40276 0.00011 -0.00015 -0.00013 -0.00028 -2.40304 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012840 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.857253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026578 0.670451 -0.673501 2 6 0 0.814203 1.295854 -0.015293 3 6 0 0.814629 -1.295572 -0.016671 4 6 0 2.026798 -0.669071 -0.674214 5 1 0 2.826071 1.276791 -1.091203 6 1 0 2.826490 -1.274704 -1.092559 7 6 0 -0.422300 0.777667 -0.795424 8 1 0 -0.410388 1.186432 -1.810517 9 6 0 -0.422046 -0.776962 -0.796248 10 1 0 -0.410006 -1.184646 -1.811775 11 1 0 0.838646 -2.389128 -0.040151 12 1 0 0.837861 2.389443 -0.037611 13 6 0 0.738718 -0.777954 1.446690 14 1 0 -0.163897 -1.177884 1.920061 15 1 0 1.593391 -1.169203 2.007441 16 6 0 0.738462 0.776656 1.447517 17 1 0 -0.164284 1.175785 1.921313 18 1 0 1.593006 1.167589 2.008684 19 8 0 -1.671296 -1.145101 -0.210330 20 8 0 -1.671674 1.144775 -0.209124 21 6 0 -2.268466 -0.000563 0.362523 22 1 0 -2.132886 -0.001118 1.456908 23 1 0 -3.340278 -0.000616 0.128846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514668 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281568 1.086881 2.551495 7 C 2.454254 1.551149 2.536685 2.847073 3.299776 8 H 2.738220 2.175874 3.298317 3.267102 3.316662 9 C 2.847074 2.536685 1.551148 2.454255 3.854239 10 H 3.267108 3.298320 2.175875 2.738225 4.129175 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872573 2.538459 1.554065 2.483796 3.875554 14 H 3.865371 3.289629 2.173084 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762110 4.135696 16 C 2.483796 1.554064 2.538459 2.872573 3.324656 17 H 3.433410 2.173084 3.289629 3.865371 4.245901 18 H 2.762110 2.172434 3.282544 3.280158 3.337915 19 O 4.145483 3.489127 2.497993 3.757352 5.183416 20 O 3.757353 2.497996 3.489131 4.145485 4.585324 21 C 4.468894 3.365456 3.365459 4.468895 5.449703 22 H 4.721313 3.540459 3.540465 4.721315 5.719893 23 H 5.467836 4.354460 4.354462 5.467837 6.414370 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129169 1.094370 0.000000 9 C 3.299777 1.554630 2.209931 0.000000 10 H 3.316668 2.209931 2.371078 1.094370 0.000000 11 H 2.510185 3.491277 4.180779 2.181767 2.479629 12 H 4.300411 2.181767 2.479628 3.491277 4.180782 13 C 3.324656 2.965636 3.973494 2.525499 3.478873 14 H 4.245900 3.356309 4.423569 2.757846 3.739949 15 H 3.337914 3.963504 4.913344 3.475127 4.312801 16 C 3.875554 2.525500 3.478873 2.965634 3.973495 17 H 4.902352 2.757848 3.739951 3.356308 4.423568 18 H 4.135697 3.475128 4.312800 3.963503 4.913346 19 O 4.585325 2.366297 3.096213 1.428094 2.038883 20 O 5.183417 1.428094 2.038882 2.366296 3.096207 21 C 5.449704 2.314047 3.095726 2.314048 3.095723 22 H 5.719897 2.933532 3.879864 2.933534 3.879864 23 H 6.414371 3.158258 3.708701 3.158258 3.708697 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512894 4.190682 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194668 1.554610 2.204036 2.197904 17 H 4.190682 2.512895 2.204036 2.353669 2.931861 18 H 4.173371 2.500099 2.197904 2.931860 2.336792 19 O 2.806488 4.338052 2.947657 2.609961 3.946805 20 O 4.338056 2.806489 3.499799 3.493074 4.574746 21 C 3.939738 3.939733 3.289819 2.870752 4.357225 22 H 4.095581 4.095571 2.974843 2.340130 3.943685 23 H 4.816322 4.816319 4.356509 3.831945 5.407014 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499791 3.493064 4.574738 0.000000 20 O 2.947665 2.609971 3.946812 2.289876 0.000000 21 C 3.289817 2.870749 4.357222 1.412353 1.412352 22 H 2.974838 2.340121 3.943679 2.073992 2.073993 23 H 4.356508 3.831943 5.407012 2.051923 2.051921 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.096989 1.794865 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 2.018655 0.669766 -0.669521 2 6 0 0.797448 1.295714 -0.028377 3 6 0 0.797452 -1.295713 -0.028391 4 6 0 2.018656 -0.669756 -0.669529 5 1 0 2.823919 1.275756 -1.076505 6 1 0 2.823922 -1.275739 -1.076519 7 6 0 -0.428297 0.777318 -0.825168 8 1 0 -0.402356 1.185546 -1.840216 9 6 0 -0.428296 -0.777312 -0.825174 10 1 0 -0.402360 -1.185532 -1.840226 11 1 0 0.821603 -2.389285 -0.050965 12 1 0 0.821597 2.389286 -0.050941 13 6 0 0.701510 -0.777312 1.433516 14 1 0 -0.207598 -1.176845 1.894638 15 1 0 1.548323 -1.168405 2.006174 16 6 0 0.701508 0.777298 1.433524 17 1 0 -0.207601 1.176824 1.894651 18 1 0 1.548319 1.168387 2.006187 19 8 0 -1.685549 -1.144938 -0.256300 20 8 0 -1.685554 1.144938 -0.256300 21 6 0 -2.290346 -0.000001 0.307686 22 1 0 -2.169831 -0.000002 1.403832 23 1 0 -3.358843 -0.000002 0.059290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115215 1.1809899 1.0821707 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 676.8656532149 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000581 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584879964 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 -0.000068002 0.000045790 0.000039194 2 6 0.000070073 -0.000033003 -0.000027417 3 6 0.000070123 0.000033127 -0.000027257 4 6 -0.000067981 -0.000045833 0.000039126 5 1 -0.000000884 0.000009116 -0.000004499 6 1 -0.000000887 -0.000009107 -0.000004515 7 6 -0.000049724 0.000086898 -0.000018292 8 1 -0.000019377 -0.000013603 0.000027926 9 6 -0.000049759 -0.000086971 -0.000018250 10 1 -0.000019322 0.000013487 0.000027985 11 1 0.000000005 0.000013020 0.000003750 12 1 0.000000027 -0.000013030 0.000003769 13 6 0.000003792 0.000059517 0.000021657 14 1 0.000043356 -0.000009022 -0.000010393 15 1 -0.000009973 -0.000010722 0.000020543 16 6 0.000003759 -0.000059539 0.000021741 17 1 0.000043363 0.000009021 -0.000010437 18 1 -0.000009960 0.000010681 0.000020522 19 8 0.000067597 -0.000088653 -0.000087429 20 8 0.000067723 0.000089020 -0.000087071 21 6 -0.000227651 -0.000000317 0.000214631 22 1 0.000058573 0.000000142 -0.000118345 23 1 0.000095129 -0.000000018 -0.000026941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227651 RMS 0.000058078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111029 RMS 0.000024841 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= -3.79D-06 DEPred=-3.86D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3000D-02 Trust test= 9.84D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01248 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05032 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08773 0.08876 0.09294 0.10261 0.10339 Eigenvalues --- 0.11813 0.11995 0.12222 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20628 0.23372 0.24195 Eigenvalues --- 0.25469 0.25788 0.27739 0.27807 0.28777 Eigenvalues --- 0.29796 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34667 0.35334 0.36077 0.36216 0.36719 Eigenvalues --- 0.37084 0.39300 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.02511831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01408 -0.01381 -0.00844 0.00817 Iteration 1 RMS(Cart)= 0.00022389 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 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93815 R14 2.69871 -0.00004 0.00011 -0.00027 -0.00016 2.69854 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69871 -0.00005 0.00011 -0.00027 -0.00016 2.69854 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 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 0.00032 2.66927 R24 2.08390 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A3 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A4 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A8 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89988 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89963 0.00004 -0.00001 0.00026 0.00025 1.89988 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A18 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A19 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A22 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A23 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A24 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A27 1.98781 0.00001 0.00001 0.00012 0.00013 1.98794 A28 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A29 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A30 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A31 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90258 -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 0.00013 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90420 A44 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90420 A45 1.89056 0.00000 -0.00004 0.00002 -0.00002 1.89053 A46 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92828 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92828 A49 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D2 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D3 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D4 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D5 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 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 -1.17198 0.00001 -0.00009 0.00020 0.00011 -1.17187 D12 0.97519 0.00000 0.00000 0.00011 0.00012 0.97531 D13 3.01927 0.00002 0.00002 0.00015 0.00017 3.01944 D14 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96327 D15 3.11040 0.00000 0.00000 0.00005 0.00005 3.11045 D16 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D18 -1.05300 0.00001 -0.00002 0.00009 0.00006 -1.05293 D19 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D20 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08728 -0.00001 -0.00008 -0.00005 -0.00013 -3.08741 D22 1.16426 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -1.07836 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D25 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D28 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D30 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D31 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D34 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D36 1.17199 -0.00001 0.00009 -0.00020 -0.00011 1.17188 D37 -3.01927 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D38 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D39 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96327 D40 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D41 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D42 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D43 -0.99108 -0.00002 0.00000 -0.00012 -0.00012 -0.99120 D44 3.08728 0.00001 0.00008 0.00005 0.00013 3.08741 D45 -1.16426 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D48 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D49 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D50 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D51 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 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 2.14028 0.00001 0.00002 0.00010 0.00012 2.14039 D56 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02126 0.00001 0.00008 0.00011 0.00019 -2.02107 D59 -2.14029 -0.00001 -0.00002 -0.00010 -0.00011 -2.14040 D60 2.02125 -0.00001 -0.00008 -0.00011 -0.00018 2.02106 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89058 0.00001 -0.00003 0.00036 0.00033 -1.89025 D63 2.27780 0.00000 0.00001 0.00022 0.00023 2.27803 D64 0.19954 0.00000 -0.00003 0.00032 0.00029 0.19983 D65 1.89059 -0.00001 0.00003 -0.00037 -0.00034 1.89026 D66 -0.19953 0.00000 0.00003 -0.00033 -0.00029 -0.19982 D67 -2.27779 0.00000 -0.00001 -0.00023 -0.00024 -2.27802 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 0.00005 -0.00021 -0.00016 -2.10004 D71 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 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 2.09987 0.00001 -0.00005 0.00021 0.00017 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 0.33325 0.00000 -0.00007 0.00056 0.00049 0.33374 D78 -1.78151 0.00004 0.00004 0.00088 0.00092 -1.78059 D79 2.40304 -0.00002 -0.00022 0.00045 0.00024 2.40327 D80 -0.33325 0.00000 0.00007 -0.00055 -0.00049 -0.33374 D81 1.78150 -0.00004 -0.00004 -0.00088 -0.00092 1.78058 D82 -2.40304 0.00002 0.00022 -0.00045 -0.00023 -2.40327 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.397478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 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) 1.1028 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8863 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3539 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7396 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0655 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9315 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8411 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.354 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7396 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0655 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9315 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8411 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7443 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8863 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6978 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4539 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5241 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8935 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9022 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1163 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9171 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.454 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8933 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9021 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9172 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1164 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0095 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9579 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4021 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9355 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0095 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9789 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4021 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9355 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9579 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1097 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1097 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3209 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4954 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0671 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4956 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.067 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3614 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9587 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5027 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7677 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9071 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3631 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1126 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1126 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1497 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8743 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9915 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1886 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2125 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6703 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6438 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3322 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.785 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7938 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8882 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.707 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3089 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7856 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1903 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7332 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1724 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2324 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9587 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9072 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5028 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3631 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3665 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.874 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.15 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9912 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2123 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1884 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6705 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3325 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6435 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7847 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8882 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.707 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7938 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7855 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1903 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3089 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1724 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2324 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7332 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.562 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6288 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5615 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8095 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6293 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8089 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3224 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5081 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4327 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3229 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.432 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5075 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6501 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3139 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6501 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.036 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3138 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.036 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.0936 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.073 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.6838 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.0938 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.0726 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.6841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026578 0.670451 -0.673501 2 6 0 0.814203 1.295854 -0.015293 3 6 0 0.814629 -1.295572 -0.016671 4 6 0 2.026798 -0.669071 -0.674214 5 1 0 2.826071 1.276791 -1.091203 6 1 0 2.826490 -1.274704 -1.092559 7 6 0 -0.422300 0.777667 -0.795424 8 1 0 -0.410388 1.186432 -1.810517 9 6 0 -0.422046 -0.776962 -0.796248 10 1 0 -0.410006 -1.184646 -1.811775 11 1 0 0.838646 -2.389128 -0.040151 12 1 0 0.837861 2.389443 -0.037611 13 6 0 0.738718 -0.777954 1.446690 14 1 0 -0.163897 -1.177884 1.920061 15 1 0 1.593391 -1.169203 2.007441 16 6 0 0.738462 0.776656 1.447517 17 1 0 -0.164284 1.175785 1.921313 18 1 0 1.593006 1.167589 2.008684 19 8 0 -1.671296 -1.145101 -0.210330 20 8 0 -1.671674 1.144775 -0.209124 21 6 0 -2.268466 -0.000563 0.362523 22 1 0 -2.132886 -0.001118 1.456908 23 1 0 -3.340278 -0.000616 0.128846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514668 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281568 1.086881 2.551495 7 C 2.454254 1.551149 2.536685 2.847073 3.299776 8 H 2.738220 2.175874 3.298317 3.267102 3.316662 9 C 2.847074 2.536685 1.551148 2.454255 3.854239 10 H 3.267108 3.298320 2.175875 2.738225 4.129175 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872573 2.538459 1.554065 2.483796 3.875554 14 H 3.865371 3.289629 2.173084 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762110 4.135696 16 C 2.483796 1.554064 2.538459 2.872573 3.324656 17 H 3.433410 2.173084 3.289629 3.865371 4.245901 18 H 2.762110 2.172434 3.282544 3.280158 3.337915 19 O 4.145483 3.489127 2.497993 3.757352 5.183416 20 O 3.757353 2.497996 3.489131 4.145485 4.585324 21 C 4.468894 3.365456 3.365459 4.468895 5.449703 22 H 4.721313 3.540459 3.540465 4.721315 5.719893 23 H 5.467836 4.354460 4.354462 5.467837 6.414370 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129169 1.094370 0.000000 9 C 3.299777 1.554630 2.209931 0.000000 10 H 3.316668 2.209931 2.371078 1.094370 0.000000 11 H 2.510185 3.491277 4.180779 2.181767 2.479629 12 H 4.300411 2.181767 2.479628 3.491277 4.180782 13 C 3.324656 2.965636 3.973494 2.525499 3.478873 14 H 4.245900 3.356309 4.423569 2.757846 3.739949 15 H 3.337914 3.963504 4.913344 3.475127 4.312801 16 C 3.875554 2.525500 3.478873 2.965634 3.973495 17 H 4.902352 2.757848 3.739951 3.356308 4.423568 18 H 4.135697 3.475128 4.312800 3.963503 4.913346 19 O 4.585325 2.366297 3.096213 1.428094 2.038883 20 O 5.183417 1.428094 2.038882 2.366296 3.096207 21 C 5.449704 2.314047 3.095726 2.314048 3.095723 22 H 5.719897 2.933532 3.879864 2.933534 3.879864 23 H 6.414371 3.158258 3.708701 3.158258 3.708697 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512894 4.190682 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194668 1.554610 2.204036 2.197904 17 H 4.190682 2.512895 2.204036 2.353669 2.931861 18 H 4.173371 2.500099 2.197904 2.931860 2.336792 19 O 2.806488 4.338052 2.947657 2.609961 3.946805 20 O 4.338056 2.806489 3.499799 3.493074 4.574746 21 C 3.939738 3.939733 3.289819 2.870752 4.357225 22 H 4.095581 4.095571 2.974843 2.340130 3.943685 23 H 4.816322 4.816319 4.356509 3.831945 5.407014 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499791 3.493064 4.574738 0.000000 20 O 2.947665 2.609971 3.946812 2.289876 0.000000 21 C 3.289817 2.870749 4.357222 1.412353 1.412352 22 H 2.974838 2.340121 3.943679 2.073992 2.073993 23 H 4.356508 3.831943 5.407012 2.051923 2.051921 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.096989 1.794865 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 2.018655 0.669766 -0.669521 2 6 0 0.797448 1.295714 -0.028377 3 6 0 0.797452 -1.295713 -0.028391 4 6 0 2.018656 -0.669756 -0.669529 5 1 0 2.823919 1.275756 -1.076505 6 1 0 2.823922 -1.275739 -1.076519 7 6 0 -0.428297 0.777318 -0.825168 8 1 0 -0.402356 1.185546 -1.840216 9 6 0 -0.428296 -0.777312 -0.825174 10 1 0 -0.402360 -1.185532 -1.840226 11 1 0 0.821603 -2.389285 -0.050965 12 1 0 0.821597 2.389286 -0.050941 13 6 0 0.701510 -0.777312 1.433516 14 1 0 -0.207598 -1.176845 1.894638 15 1 0 1.548323 -1.168405 2.006174 16 6 0 0.701508 0.777298 1.433524 17 1 0 -0.207601 1.176824 1.894651 18 1 0 1.548319 1.168387 2.006187 19 8 0 -1.685549 -1.144938 -0.256300 20 8 0 -1.685554 1.144938 -0.256300 21 6 0 -2.290346 -0.000001 0.307686 22 1 0 -2.169831 -0.000002 1.403832 23 1 0 -3.358843 -0.000002 0.059290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115215 1.1809899 1.0821707 ********************************************************************** 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 -0.33597 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 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 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 0.89900 0.91603 0.92073 0.93369 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48526 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60898 1.62666 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41235 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99074 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 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 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00102 -0.00044 0.00015 0.00059 0.00007 7 3PX 0.00059 0.00024 -0.00033 -0.00023 0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00002 -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 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 24 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 37 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 39 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 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0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72683 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 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 0.95955 145 2PZ 1.06570 146 3S 1.01998 147 3PX 0.48928 148 3PY 0.56353 149 3PZ 0.62282 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 0.95955 160 2PZ 1.06570 161 3S 1.01998 162 3PX 0.48928 163 3PY 0.56352 164 3PZ 0.62282 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 0.72338 174 2PY 0.54087 175 2PZ 0.72455 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23922 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.345819 -0.051476 0.654523 0.366283 -0.047069 2 C 0.345819 5.070544 0.009583 -0.051475 -0.041981 0.005507 3 C -0.051476 0.009583 5.070543 0.345819 0.005507 -0.041981 4 C 0.654523 -0.051475 0.345819 4.978392 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005507 -0.047069 0.592961 -0.006582 6 H -0.047069 0.005507 -0.041981 0.366283 -0.006582 0.592961 7 C -0.033694 0.347121 -0.048198 -0.017403 0.002220 0.000008 8 H 0.002431 -0.063395 0.003265 0.001584 0.000333 0.000010 9 C -0.017403 -0.048199 0.347121 -0.033694 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345632 -0.025713 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030501 -0.004798 -0.000003 0.000493 16 C -0.025713 0.345632 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045179 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001077 -0.000127 0.000001 0.000001 22 H -0.000110 0.002674 0.002674 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033694 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347121 -0.063395 -0.048199 0.003266 -0.000011 0.370090 3 C -0.048198 0.003265 0.347121 -0.063394 0.370090 -0.000011 4 C -0.017403 0.001584 -0.033694 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895959 0.375347 0.330848 -0.036500 0.005516 -0.036973 8 H 0.375347 0.615016 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895959 0.375347 -0.036973 0.005516 10 H -0.036500 -0.006016 0.375347 0.615016 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024582 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009896 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024582 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032035 0.002697 0.227045 -0.042461 0.000839 -0.000074 20 O 0.227045 -0.042461 -0.032035 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057770 0.005694 -0.000360 -0.000360 22 H 0.002014 -0.000608 0.002014 -0.000608 0.000073 0.000073 23 H 0.002829 0.000248 0.002829 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025713 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345632 -0.033509 -0.030501 -0.039856 0.001503 0.001613 4 C -0.025713 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024582 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009896 0.004510 -0.024582 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357693 -0.032808 -0.030335 14 H 0.362107 0.587259 -0.035696 -0.032807 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591212 -0.030335 0.004162 -0.010652 16 C 0.357693 -0.032807 -0.030335 5.086297 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587259 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591212 19 O -0.001635 0.009465 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009464 0.000158 21 C 0.000602 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045179 0.001077 0.002674 -0.000426 3 C -0.045179 -0.001098 0.001077 0.002674 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032035 0.227045 -0.057770 0.002014 0.002829 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227045 -0.032035 -0.057770 0.002014 0.002829 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001635 0.000883 0.000602 -0.001133 0.000148 14 H 0.009465 -0.000390 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001635 0.000602 -0.001133 0.000148 17 H -0.000390 0.009464 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257477 -0.048503 0.264206 -0.053402 -0.033604 20 O -0.048503 8.257476 0.264207 -0.053402 -0.033604 21 C 0.264206 0.264207 4.641950 0.352792 0.373220 22 H -0.053402 -0.053402 0.352792 0.701768 -0.073485 23 H -0.033604 -0.033604 0.373220 -0.073485 0.617909 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118214 5 H 0.130734 6 H 0.130734 7 C 0.126691 8 H 0.141223 9 C 0.126691 10 H 0.141223 11 H 0.129800 12 H 0.129800 13 C -0.280858 14 H 0.150713 15 H 0.141594 16 C -0.280858 17 H 0.150712 18 H 0.141594 19 O -0.507641 20 O -0.507641 21 C 0.206321 22 H 0.119485 23 H 0.143704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018997 3 C -0.018996 4 C 0.012520 7 C 0.267914 9 C 0.267914 13 C 0.011449 16 C 0.011448 19 O -0.507641 20 O -0.507641 21 C 0.469510 Electronic spatial extent (au): = 1323.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4593 YY= -66.6804 ZZ= -63.5027 XY= 0.0000 XZ= -2.2493 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2493 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0234 YYY= 0.0000 ZZZ= -2.8507 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5938 XZZ= -5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7034 YYYY= -446.1391 ZZZZ= -383.2077 XXXY= 0.0001 XXXZ= -18.3436 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7470 ZZZY= 0.0001 XXYY= -234.1635 XXZZ= -209.6007 YYZZ= -135.7997 XXYZ= 0.0000 YYXZ= -4.0963 ZZXY= 0.0000 N-N= 6.768656532149D+02 E-N=-2.518923544298D+03 KE= 4.960157554143D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192129 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182569 15.882785 11 O -10.182387 15.889138 12 O -1.082181 2.272909 13 O -0.991860 2.736006 14 O -0.862673 1.369836 15 O -0.752367 1.586318 16 O -0.749561 1.504890 17 O -0.741181 1.507934 18 O -0.641569 1.710411 19 O -0.618471 1.581091 20 O -0.592238 1.505129 21 O -0.587800 1.480895 22 O -0.527941 1.019410 23 O -0.509543 1.090736 24 O -0.497700 1.537382 25 O -0.485262 1.473036 26 O -0.448347 1.147877 27 O -0.437967 1.530504 28 O -0.433317 1.391018 29 O -0.405294 1.380816 30 O -0.405044 1.341055 31 O -0.394952 1.177162 32 O -0.386048 1.201127 33 O -0.376010 1.489383 34 O -0.351924 1.595985 35 O -0.335969 2.232534 36 O -0.323678 1.652566 37 O -0.307107 1.458529 38 O -0.299960 1.564015 39 O -0.262197 2.081948 40 O -0.261259 1.597101 41 O -0.237733 1.751497 42 V 0.012002 1.420131 43 V 0.081308 0.928620 44 V 0.101526 1.057196 45 V 0.109086 0.991373 46 V 0.130884 1.875002 47 V 0.135917 1.155866 48 V 0.140623 1.546535 49 V 0.144996 1.066053 50 V 0.154699 1.194865 51 V 0.171916 1.351362 52 V 0.173280 1.563114 53 V 0.176102 1.276540 54 V 0.202034 1.723146 55 V 0.205305 1.205825 56 V 0.210669 1.601306 57 V 0.220241 1.666779 58 V 0.223649 1.690849 59 V 0.227629 1.186334 60 V 0.239907 1.564295 61 V 0.246737 1.897578 62 V 0.255221 1.660864 63 V 0.280589 1.671447 64 V 0.317105 2.495742 65 V 0.345306 1.893915 66 V 0.398421 2.188028 67 V 0.422396 2.115140 68 V 0.487669 1.683486 69 V 0.500292 1.874901 70 V 0.516238 1.797133 71 V 0.538636 1.935760 72 V 0.552036 2.649910 73 V 0.555048 2.022801 74 V 0.564199 2.301630 75 V 0.595793 2.315347 76 V 0.595978 2.435890 77 V 0.611269 2.342561 78 V 0.622507 2.207588 79 V 0.635244 2.521471 80 V 0.640671 2.283225 81 V 0.667168 2.358596 82 V 0.675205 2.460639 83 V 0.678651 2.701703 84 V 0.710875 2.371452 85 V 0.711419 2.257592 86 V 0.768233 2.206722 87 V 0.784680 2.153949 88 V 0.807887 2.693032 89 V 0.810953 2.249308 90 V 0.825026 2.395169 91 V 0.831580 2.609396 92 V 0.845350 2.784569 93 V 0.848272 2.792859 94 V 0.852544 2.492567 95 V 0.864612 2.688581 96 V 0.867537 2.607175 97 V 0.880282 2.586368 98 V 0.898998 2.533278 99 V 0.916034 2.689551 100 V 0.920729 2.403204 101 V 0.933694 2.518035 102 V 0.940882 2.862072 103 V 0.948590 2.797676 104 V 0.963654 2.540230 105 V 1.026810 2.600027 106 V 1.032064 2.802297 107 V 1.087936 2.312701 108 V 1.106558 2.872479 109 V 1.112234 3.112423 110 V 1.160039 2.386206 111 V 1.174802 2.557161 112 V 1.198252 2.562500 113 V 1.213514 2.288473 114 V 1.256040 2.482520 115 V 1.304700 2.608987 116 V 1.330206 2.550706 117 V 1.373038 2.939019 118 V 1.392211 2.868411 119 V 1.485256 2.626411 120 V 1.488908 2.678644 121 V 1.532451 2.725651 122 V 1.583308 2.743495 123 V 1.608985 2.758645 124 V 1.626656 2.900500 125 V 1.638735 2.834854 126 V 1.671438 2.897474 127 V 1.699202 2.985533 128 V 1.712292 3.009353 129 V 1.743271 2.988634 130 V 1.766140 3.038895 131 V 1.771466 3.105978 132 V 1.781178 3.047477 133 V 1.835457 3.347741 134 V 1.837236 3.057165 135 V 1.871273 3.326300 136 V 1.905991 3.274541 137 V 1.925472 3.387386 138 V 1.932739 3.290507 139 V 1.997075 3.525092 140 V 2.011354 3.877047 141 V 2.014800 3.693348 142 V 2.021776 3.390636 143 V 2.051483 3.637683 144 V 2.056791 3.502398 145 V 2.072629 3.515843 146 V 2.096428 3.527816 147 V 2.124969 3.542125 148 V 2.129599 3.629476 149 V 2.187372 3.452656 150 V 2.210563 3.741698 151 V 2.216179 3.873982 152 V 2.244075 3.806184 153 V 2.263052 3.674840 154 V 2.310627 3.759550 155 V 2.366546 3.767907 156 V 2.373208 3.814510 157 V 2.391218 3.785309 158 V 2.412346 3.733845 159 V 2.441157 4.009328 160 V 2.463042 3.895609 161 V 2.468372 3.929098 162 V 2.488343 3.944741 163 V 2.544563 3.988166 164 V 2.572875 4.036092 165 V 2.623864 4.313225 166 V 2.669988 4.162931 167 V 2.676462 4.200254 168 V 2.695468 4.183629 169 V 2.706655 4.236241 170 V 2.726966 4.238466 171 V 2.777131 4.474552 172 V 2.821771 4.340517 173 V 2.825686 4.374268 174 V 2.868960 4.647937 175 V 2.898675 4.626150 176 V 2.926759 4.663674 177 V 2.990735 4.591594 178 V 3.155971 5.126554 179 V 4.018688 10.854018 180 V 4.174556 10.154317 181 V 4.213945 10.609883 182 V 4.268068 10.215030 183 V 4.274128 10.388669 184 V 4.414548 10.638099 185 V 4.428030 10.558993 186 V 4.560052 10.554786 187 V 4.564674 10.637076 188 V 4.712799 11.132457 189 V 5.031570 12.107957 Total kinetic energy from orbitals= 4.960157554143D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|TFI15|07-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,2.0265784491,0.6 704509294,-0.6735013899|C,0.814203421,1.2958542184,-0.0152930263|C,0.8 146293524,-1.2955721519,-0.0166709014|C,2.0267984434,-0.6690708801,-0. 6742138343|H,2.826070786,1.2767911887,-1.0912025866|H,2.8264900131,-1. 2747038058,-1.0925593443|C,-0.4222997514,0.7776670037,-0.7954238693|H, -0.4103880423,1.1864319698,-1.8105173279|C,-0.4220455116,-0.7769622932 ,-0.7962481923|H,-0.4100055384,-1.1846460535,-1.8117749325|H,0.8386462 773,-2.3891283554,-0.0401507999|H,0.8378606307,2.3894426194,-0.0376108 153|C,0.7387180858,-0.7779539144,1.4466902992|H,-0.1638969129,-1.17788 3901,1.9200612049|H,1.5933906473,-1.1692025303,2.0074414733|C,0.738462 2134,0.7766556241,1.4475166644|H,-0.1642842261,1.1757851277,1.92131263 05|H,1.5930056109,1.1675892605,2.0086842898|O,-1.6712959258,-1.1451007 97,-0.2103303675|O,-1.6716740477,1.1447745272,-0.209124135|C,-2.268465 9953,-0.0005628189,0.3625234337|H,-2.1328864168,-0.0011181357,1.456907 525|H,-3.340277562,-0.0006158317,0.1288460016||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.58488|RMSD=8.217e-009|RMSF=5.808e-005|Dipole=0.549 5415,0.000073,0.0344614|Quadrupole=0.2674972,-1.3379804,1.0704832,0.00 1145,-1.6618995,-0.001535|PG=C01 [X(C9H12O2)]||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:45:41 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0265784491,0.6704509294,-0.6735013899 C,0,0.814203421,1.2958542184,-0.0152930263 C,0,0.8146293524,-1.2955721519,-0.0166709014 C,0,2.0267984434,-0.6690708801,-0.6742138343 H,0,2.826070786,1.2767911887,-1.0912025866 H,0,2.8264900131,-1.2747038058,-1.0925593443 C,0,-0.4222997514,0.7776670037,-0.7954238693 H,0,-0.4103880423,1.1864319698,-1.8105173279 C,0,-0.4220455116,-0.7769622932,-0.7962481923 H,0,-0.4100055384,-1.1846460535,-1.8117749325 H,0,0.8386462773,-2.3891283554,-0.0401507999 H,0,0.8378606307,2.3894426194,-0.0376108153 C,0,0.7387180858,-0.7779539144,1.4466902992 H,0,-0.1638969129,-1.177883901,1.9200612049 H,0,1.5933906473,-1.1692025303,2.0074414733 C,0,0.7384622134,0.7766556241,1.4475166644 H,0,-0.1642842261,1.1757851277,1.9213126305 H,0,1.5930056109,1.1675892605,2.0086842898 O,0,-1.6712959258,-1.145100797,-0.2103303675 O,0,-1.6716740477,1.1447745272,-0.209124135 C,0,-2.2684659953,-0.0005628189,0.3625234337 H,0,-2.1328864168,-0.0011181357,1.456907525 H,0,-3.340277562,-0.0006158317,0.1288460016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 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) 1.1028 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6978 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8863 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3539 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7396 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0655 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8411 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.354 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7396 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0655 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9315 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8411 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8863 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6978 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4539 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5241 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8935 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9022 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1163 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9171 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.454 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8933 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9021 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9172 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1164 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0095 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9579 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4021 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9355 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0095 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9789 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4021 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9355 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9579 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1097 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1097 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3209 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4954 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0671 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4956 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.067 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3614 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9587 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5027 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7677 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9071 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3631 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1126 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1126 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1497 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8743 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9915 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1886 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2125 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6703 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6438 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3322 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.785 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7938 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8882 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.707 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3089 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7856 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1903 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7332 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1724 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9587 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9072 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5028 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3631 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3665 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.874 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.15 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9912 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2123 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1884 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6705 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3325 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6435 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7847 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8882 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.707 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7938 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7855 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1903 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3089 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1724 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7332 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.562 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6288 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5615 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8095 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6293 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8089 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3224 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5081 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4327 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3229 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.432 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5075 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6501 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3139 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6501 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.036 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3138 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.036 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.0936 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.073 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.6838 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.0938 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.0726 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.6841 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 2.026578 0.670451 -0.673501 2 6 0 0.814203 1.295854 -0.015293 3 6 0 0.814629 -1.295572 -0.016671 4 6 0 2.026798 -0.669071 -0.674214 5 1 0 2.826071 1.276791 -1.091203 6 1 0 2.826490 -1.274704 -1.092559 7 6 0 -0.422300 0.777667 -0.795424 8 1 0 -0.410388 1.186432 -1.810517 9 6 0 -0.422046 -0.776962 -0.796248 10 1 0 -0.410006 -1.184646 -1.811775 11 1 0 0.838646 -2.389128 -0.040151 12 1 0 0.837861 2.389443 -0.037611 13 6 0 0.738718 -0.777954 1.446690 14 1 0 -0.163897 -1.177884 1.920061 15 1 0 1.593391 -1.169203 2.007441 16 6 0 0.738462 0.776656 1.447517 17 1 0 -0.164284 1.175785 1.921313 18 1 0 1.593006 1.167589 2.008684 19 8 0 -1.671296 -1.145101 -0.210330 20 8 0 -1.671674 1.144775 -0.209124 21 6 0 -2.268466 -0.000563 0.362523 22 1 0 -2.132886 -0.001118 1.456908 23 1 0 -3.340278 -0.000616 0.128846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 C 2.401144 2.591427 0.000000 4 C 1.339522 2.401144 1.514668 0.000000 5 H 1.086881 2.281569 3.437669 2.144550 0.000000 6 H 2.144550 3.437669 2.281568 1.086881 2.551495 7 C 2.454254 1.551149 2.536685 2.847073 3.299776 8 H 2.738220 2.175874 3.298317 3.267102 3.316662 9 C 2.847074 2.536685 1.551148 2.454255 3.854239 10 H 3.267108 3.298320 2.175875 2.738225 4.129175 11 H 3.342655 3.685147 1.094072 2.184568 4.300411 12 H 2.184568 1.094072 3.685147 3.342655 2.510185 13 C 2.872573 2.538459 1.554065 2.483796 3.875554 14 H 3.865371 3.289629 2.173084 3.433409 4.902351 15 H 3.280157 3.282544 2.172434 2.762110 4.135696 16 C 2.483796 1.554064 2.538459 2.872573 3.324656 17 H 3.433410 2.173084 3.289629 3.865371 4.245901 18 H 2.762110 2.172434 3.282544 3.280158 3.337915 19 O 4.145483 3.489127 2.497993 3.757352 5.183416 20 O 3.757353 2.497996 3.489131 4.145485 4.585324 21 C 4.468894 3.365456 3.365459 4.468895 5.449703 22 H 4.721313 3.540459 3.540465 4.721315 5.719893 23 H 5.467836 4.354460 4.354462 5.467837 6.414370 6 7 8 9 10 6 H 0.000000 7 C 3.854238 0.000000 8 H 4.129169 1.094370 0.000000 9 C 3.299777 1.554630 2.209931 0.000000 10 H 3.316668 2.209931 2.371078 1.094370 0.000000 11 H 2.510185 3.491277 4.180779 2.181767 2.479629 12 H 4.300411 2.181767 2.479628 3.491277 4.180782 13 C 3.324656 2.965636 3.973494 2.525499 3.478873 14 H 4.245900 3.356309 4.423569 2.757846 3.739949 15 H 3.337914 3.963504 4.913344 3.475127 4.312801 16 C 3.875554 2.525500 3.478873 2.965634 3.973495 17 H 4.902352 2.757848 3.739951 3.356308 4.423568 18 H 4.135697 3.475128 4.312800 3.963503 4.913346 19 O 4.585325 2.366297 3.096213 1.428094 2.038883 20 O 5.183417 1.428094 2.038882 2.366296 3.096207 21 C 5.449704 2.314047 3.095726 2.314048 3.095723 22 H 5.719897 2.933532 3.879864 2.933534 3.879864 23 H 6.414371 3.158258 3.708701 3.158258 3.708697 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512894 4.190682 1.094869 0.000000 15 H 2.500098 4.173370 1.094524 1.759480 0.000000 16 C 3.499340 2.194668 1.554610 2.204036 2.197904 17 H 4.190682 2.512895 2.204036 2.353669 2.931861 18 H 4.173371 2.500099 2.197904 2.931860 2.336792 19 O 2.806488 4.338052 2.947657 2.609961 3.946805 20 O 4.338056 2.806489 3.499799 3.493074 4.574746 21 C 3.939738 3.939733 3.289819 2.870752 4.357225 22 H 4.095581 4.095571 2.974843 2.340130 3.943685 23 H 4.816322 4.816319 4.356509 3.831945 5.407014 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759480 0.000000 19 O 3.499791 3.493064 4.574738 0.000000 20 O 2.947665 2.609971 3.946812 2.289876 0.000000 21 C 3.289817 2.870749 4.357222 1.412353 1.412352 22 H 2.974838 2.340121 3.943679 2.073992 2.073993 23 H 4.356508 3.831943 5.407012 2.051923 2.051921 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.096989 1.794865 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 2.018655 0.669766 -0.669521 2 6 0 0.797448 1.295714 -0.028377 3 6 0 0.797452 -1.295713 -0.028391 4 6 0 2.018656 -0.669756 -0.669529 5 1 0 2.823919 1.275756 -1.076505 6 1 0 2.823922 -1.275739 -1.076519 7 6 0 -0.428297 0.777318 -0.825168 8 1 0 -0.402356 1.185546 -1.840216 9 6 0 -0.428296 -0.777312 -0.825174 10 1 0 -0.402360 -1.185532 -1.840226 11 1 0 0.821603 -2.389285 -0.050965 12 1 0 0.821597 2.389286 -0.050941 13 6 0 0.701510 -0.777312 1.433516 14 1 0 -0.207598 -1.176845 1.894638 15 1 0 1.548323 -1.168405 2.006174 16 6 0 0.701508 0.777298 1.433524 17 1 0 -0.207601 1.176824 1.894651 18 1 0 1.548319 1.168387 2.006187 19 8 0 -1.685549 -1.144938 -0.256300 20 8 0 -1.685554 1.144938 -0.256300 21 6 0 -2.290346 -0.000001 0.307686 22 1 0 -2.169831 -0.000002 1.403832 23 1 0 -3.358843 -0.000002 0.059290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115215 1.1809899 1.0821707 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814704278357 1.265674909114 -1.265212178899 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 3.814704278357 1.265674909114 -1.265212178899 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 3.814704278357 1.265674909114 -1.265212178899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814704278357 1.265674909114 -1.265212178899 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506959026879 2.448544309436 -0.053625256883 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506959026879 2.448544309436 -0.053625256883 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506959026879 2.448544309436 -0.053625256883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506959026879 2.448544309436 -0.053625256883 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506965270496 -2.448542582357 -0.053650834301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506965270496 -2.448542582357 -0.053650834301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506965270496 -2.448542582357 -0.053650834301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506965270496 -2.448542582357 -0.053650834301 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814707186423 -1.265654852033 -1.265225807983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.814707186423 -1.265654852033 -1.265225807983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.814707186423 -1.265654852033 -1.265225807983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814707186423 -1.265654852033 -1.265225807983 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336434036849 2.410829704273 -2.034300280381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.336434036849 2.410829704273 -2.034300280381 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336439920578 -2.410797811360 -2.034325683553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336439920578 -2.410797811360 -2.034325683553 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809363869551 1.468917649433 -1.559342386421 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 22 SP 3 bf 66 - 69 -0.809363869551 1.468917649433 -1.559342386421 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 23 SP 1 bf 70 - 73 -0.809363869551 1.468917649433 -1.559342386421 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809363869551 1.468917649433 -1.559342386421 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760342659597 2.240357806962 -3.477504647940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760342659597 2.240357806962 -3.477504647940 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809362605228 -1.468906412166 -1.559353452817 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 28 SP 3 bf 83 - 86 -0.809362605228 -1.468906412166 -1.559353452817 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 29 SP 1 bf 87 - 90 -0.809362605228 -1.468906412166 -1.559353452817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809362605228 -1.468906412166 -1.559353452817 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760350652609 -2.240330985351 -3.477522361125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760350652609 -2.240330985351 -3.477522361125 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552604518831 -4.515094768548 -0.096309804001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552604518831 -4.515094768548 -0.096309804001 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552592587884 4.515097077991 -0.096264169927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552592587884 4.515097077991 -0.096264169927 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325661847877 -1.468906753872 2.708953505977 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 C13 Shell 38 SP 3 bf 104 - 107 1.325661847877 -1.468906753872 2.708953505977 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 C13 Shell 39 SP 1 bf 108 - 111 1.325661847877 -1.468906753872 2.708953505977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325661847877 -1.468906753872 2.708953505977 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392303439002 -2.223915542012 3.580347557198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392303439002 -2.223915542012 3.580347557198 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.925906481867 -2.207965015344 3.791119559477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.925906481867 -2.207965015344 3.791119559477 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325657439170 1.468879972424 2.708968408340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.325657439170 1.468879972424 2.708968408340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.325657439170 1.468879972424 2.708968408340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325657439170 1.468879972424 2.708968408340 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392309978016 2.223875018520 3.580370714428 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 -0.392309978016 2.223875018520 3.580370714428 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.925899034422 2.207932183309 3.791143226169 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 2.925899034422 2.207932183309 3.791143226169 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185226744115 -2.163619167120 -0.484337150680 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 -3.185226744115 -2.163619167120 -0.484337150680 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 -3.185226744115 -2.163619167120 -0.484337150680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185226744115 -2.163619167120 -0.484337150680 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185235281385 2.163618733388 -0.484335958944 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 -3.185235281385 2.163618733388 -0.484335958944 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 -3.185235281385 2.163618733388 -0.484335958944 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185235281385 2.163618733388 -0.484335958944 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328127598804 -0.000002127729 0.581443100988 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 -4.328127598804 -0.000002127729 0.581443100988 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 -4.328127598804 -0.000002127729 0.581443100988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328127598804 -0.000002127729 0.581443100988 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.100386328614 -0.000004551511 2.652857664529 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 -4.100386328614 -0.000004551511 2.652857664529 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347293172308 -0.000004320567 0.112042514113 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 -6.347293172308 -0.000004320567 0.112042514113 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 676.8656532149 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: "H:\Computation TS\Ex_2_exo_product_4_B3YLP.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=164757868. 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) = -500.584879964 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. 50 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= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 399 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 -0.33597 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 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 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 0.89900 0.91603 0.92073 0.93369 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48526 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60898 1.62666 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41235 2.44116 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99074 3.15597 4.01869 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 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 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00102 -0.00044 0.00015 0.00059 0.00007 7 3PX 0.00059 0.00024 -0.00033 -0.00023 0.00018 8 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00003 0.00002 -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 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 22 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 23 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 24 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 37 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 39 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 48 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00100 -0.00048 0.00015 0.00059 -0.00007 52 3PX -0.00058 0.00026 -0.00033 -0.00023 -0.00018 53 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 54 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 66 2S 0.00011 0.00018 -0.00039 0.03512 -0.03656 67 2PX -0.00025 -0.00019 -0.00001 -0.00041 0.00030 68 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 69 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 70 3S -0.00171 -0.00122 0.00126 -0.01053 0.02626 71 3PX 0.00129 0.00064 -0.00074 -0.00038 0.00034 72 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 73 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00481 74 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 75 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 76 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 77 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 78 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 79 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 80 8 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 81 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 82 9 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 83 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 84 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 85 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 86 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 87 3S 0.00166 -0.00128 0.00126 -0.01052 -0.02626 88 3PX -0.00127 0.00069 -0.00074 -0.00038 -0.00034 89 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 90 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 91 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 92 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 93 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 94 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 95 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 96 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 97 10 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 98 2S 0.00002 0.00009 0.00025 0.00147 0.00095 99 11 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 100 2S -0.00004 0.00002 -0.00026 0.00016 0.00019 101 12 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 103 13 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 104 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 105 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 106 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 107 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 108 3S 0.00013 0.00038 0.00102 0.00002 0.00081 109 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 110 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 111 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 112 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 113 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 114 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 115 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 116 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 117 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 119 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 120 15 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 121 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 122 16 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 123 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 124 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 125 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 126 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 127 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 128 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 129 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 130 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 131 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 132 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 133 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 134 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 135 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 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 -0.00002 0.00000 0.00003 -0.00009 140 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 141 19 O 1S -0.68812 0.71550 -0.00008 -0.00007 -0.00019 142 2S -0.01778 0.01857 -0.00003 -0.00010 -0.00066 143 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 144 2PY -0.00059 0.00058 -0.00002 0.00001 -0.00002 145 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00931 0.00953 0.00133 0.00109 0.00555 147 3PX -0.00033 0.00021 -0.00062 0.00055 0.00151 148 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 149 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 150 4XX 0.00574 -0.00594 -0.00018 -0.00036 -0.00054 151 4YY 0.00572 -0.00603 -0.00050 -0.00005 -0.00049 152 4ZZ 0.00572 -0.00593 0.00000 -0.00017 -0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 155 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 O 1S 0.71549 0.68813 -0.00008 -0.00007 0.00019 157 2S 0.01849 0.01786 -0.00003 -0.00010 0.00066 158 2PX 0.00023 0.00022 0.00010 -0.00009 0.00006 159 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 160 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 161 3S 0.00968 0.00916 0.00133 0.00109 -0.00555 162 3PX 0.00034 0.00020 -0.00062 0.00055 -0.00151 163 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 164 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 165 4XX -0.00597 -0.00571 -0.00018 -0.00036 0.00054 166 4YY -0.00596 -0.00580 -0.00050 -0.00005 0.00049 167 4ZZ -0.00595 -0.00570 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 0.00000 0.00018 0.00080 -0.00003 0.00000 174 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 175 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 177 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 178 3PY -0.00121 0.00002 0.00000 0.00000 0.00002 179 3PZ 0.00001 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 0.00000 0.00000 0.00000 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3PY 0.00000 0.00000 0.27751 164 3PZ 0.00000 0.00000 0.00000 0.35384 165 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00314 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01548 0.00144 -0.00011 174 2PY 0.00817 0.00879 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01403 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00195 0.00010 177 3PX -0.00478 -0.00080 0.00710 0.00226 -0.00041 178 3PY -0.00289 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00056 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03299 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00057 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42248 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42353 176 3S -0.02739 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00205 0.00000 0.09704 187 2S -0.00088 0.01390 0.00195 0.00000 0.06196 188 23 H 1S -0.00189 0.03360 0.09473 0.00000 0.00679 189 2S -0.00129 0.01887 0.05547 0.00000 0.00531 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02674 -0.00571 188 23 H 1S 0.03845 0.04904 0.00000 0.00085 0.00859 189 2S 0.02312 0.04169 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21974 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04772 0.11540 0.16296 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24977 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24977 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60439 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60439 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72683 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72683 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 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 0.95955 145 2PZ 1.06570 146 3S 1.01998 147 3PX 0.48928 148 3PY 0.56353 149 3PZ 0.62282 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 0.95955 160 2PZ 1.06570 161 3S 1.01998 162 3PX 0.48928 163 3PY 0.56352 164 3PZ 0.62282 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 0.72338 174 2PY 0.54087 175 2PZ 0.72455 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23922 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.345819 -0.051476 0.654523 0.366283 -0.047069 2 C 0.345819 5.070544 0.009583 -0.051475 -0.041981 0.005507 3 C -0.051476 0.009583 5.070544 0.345819 0.005507 -0.041981 4 C 0.654523 -0.051475 0.345819 4.978392 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005507 -0.047069 0.592961 -0.006582 6 H -0.047069 0.005507 -0.041981 0.366283 -0.006582 0.592961 7 C -0.033694 0.347121 -0.048198 -0.017403 0.002220 0.000008 8 H 0.002431 -0.063395 0.003265 0.001584 0.000333 0.000010 9 C -0.017403 -0.048199 0.347121 -0.033694 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345632 -0.025713 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030501 -0.004798 -0.000003 0.000493 16 C -0.025713 0.345632 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045179 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045179 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001077 0.001077 -0.000127 0.000001 0.000001 22 H -0.000110 0.002674 0.002674 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033694 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347121 -0.063395 -0.048199 0.003266 -0.000011 0.370090 3 C -0.048198 0.003265 0.347121 -0.063394 0.370090 -0.000011 4 C -0.017403 0.001584 -0.033694 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895959 0.375347 0.330848 -0.036500 0.005516 -0.036973 8 H 0.375347 0.615016 -0.036499 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036499 4.895959 0.375347 -0.036973 0.005516 10 H -0.036500 -0.006016 0.375347 0.615016 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024582 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009896 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024582 0.000110 0.005162 -0.040577 17 H -0.009895 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032035 0.002697 0.227045 -0.042461 0.000839 -0.000074 20 O 0.227045 -0.042461 -0.032036 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057770 0.005694 -0.000360 -0.000360 22 H 0.002014 -0.000608 0.002014 -0.000608 0.000073 0.000073 23 H 0.002829 0.000248 0.002829 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025713 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345632 -0.033509 -0.030501 -0.039856 0.001503 0.001613 4 C -0.025713 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024582 0.002526 0.000201 -0.025786 -0.009895 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009896 0.004510 -0.024582 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357693 -0.032808 -0.030335 14 H 0.362107 0.587258 -0.035696 -0.032807 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591212 -0.030335 0.004162 -0.010652 16 C 0.357693 -0.032807 -0.030335 5.086298 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587259 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591212 19 O -0.001635 0.009465 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000390 -0.000019 -0.001635 0.009464 0.000158 21 C 0.000602 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045179 0.001077 0.002674 -0.000426 3 C -0.045179 -0.001098 0.001077 0.002674 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032035 0.227045 -0.057770 0.002014 0.002829 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227045 -0.032036 -0.057770 0.002014 0.002829 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001635 0.000883 0.000602 -0.001133 0.000148 14 H 0.009465 -0.000390 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001635 0.000602 -0.001133 0.000148 17 H -0.000390 0.009464 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257477 -0.048503 0.264206 -0.053402 -0.033604 20 O -0.048503 8.257476 0.264207 -0.053402 -0.033604 21 C 0.264206 0.264207 4.641950 0.352792 0.373220 22 H -0.053402 -0.053402 0.352792 0.701768 -0.073485 23 H -0.033604 -0.033604 0.373220 -0.073485 0.617909 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118214 5 H 0.130734 6 H 0.130734 7 C 0.126691 8 H 0.141223 9 C 0.126691 10 H 0.141223 11 H 0.129800 12 H 0.129800 13 C -0.280858 14 H 0.150713 15 H 0.141594 16 C -0.280859 17 H 0.150713 18 H 0.141594 19 O -0.507641 20 O -0.507641 21 C 0.206322 22 H 0.119485 23 H 0.143704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018997 3 C -0.018997 4 C 0.012520 7 C 0.267914 9 C 0.267914 13 C 0.011449 16 C 0.011448 19 O -0.507641 20 O -0.507641 21 C 0.469511 APT charges: 1 1 C -0.029105 2 C 0.045597 3 C 0.045598 4 C -0.029105 5 H 0.006838 6 H 0.006838 7 C 0.439914 8 H -0.066557 9 C 0.439913 10 H -0.066558 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023013 15 H -0.039032 16 C 0.072401 17 H -0.023013 18 H -0.039032 19 O -0.690656 20 O -0.690656 21 C 0.841439 22 H -0.105723 23 H -0.076006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.000645 3 C -0.000644 4 C -0.022267 7 C 0.373357 9 C 0.373356 13 C 0.010356 16 C 0.010356 19 O -0.690656 20 O -0.690656 21 C 0.659711 Electronic spatial extent (au): = 1323.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4593 YY= -66.6805 ZZ= -63.5027 XY= 0.0000 XZ= -2.2493 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2493 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0234 YYY= 0.0000 ZZZ= -2.8507 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5938 XZZ= -5.9710 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7035 YYYY= -446.1391 ZZZZ= -383.2077 XXXY= 0.0001 XXXZ= -18.3436 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7470 ZZZY= 0.0001 XXYY= -234.1635 XXZZ= -209.6007 YYZZ= -135.7997 XXYZ= 0.0000 YYXZ= -4.0963 ZZXY= 0.0000 N-N= 6.768656532149D+02 E-N=-2.518923544644D+03 KE= 4.960157551579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182569 15.882785 11 O -10.182387 15.889138 12 O -1.082181 2.272909 13 O -0.991860 2.736006 14 O -0.862673 1.369836 15 O -0.752367 1.586317 16 O -0.749561 1.504890 17 O -0.741181 1.507935 18 O -0.641569 1.710411 19 O -0.618471 1.581090 20 O -0.592238 1.505130 21 O -0.587800 1.480895 22 O -0.527941 1.019410 23 O -0.509543 1.090736 24 O -0.497699 1.537382 25 O -0.485262 1.473036 26 O -0.448346 1.147877 27 O -0.437967 1.530505 28 O -0.433317 1.391018 29 O -0.405294 1.380816 30 O -0.405044 1.341054 31 O -0.394952 1.177162 32 O -0.386048 1.201126 33 O -0.376010 1.489383 34 O -0.351924 1.595984 35 O -0.335968 2.232533 36 O -0.323678 1.652567 37 O -0.307107 1.458529 38 O -0.299960 1.564016 39 O -0.262197 2.081948 40 O -0.261259 1.597101 41 O -0.237733 1.751497 42 V 0.012002 1.420131 43 V 0.081308 0.928620 44 V 0.101526 1.057196 45 V 0.109086 0.991373 46 V 0.130884 1.875000 47 V 0.135917 1.155864 48 V 0.140623 1.546536 49 V 0.144996 1.066054 50 V 0.154699 1.194866 51 V 0.171916 1.351363 52 V 0.173280 1.563113 53 V 0.176102 1.276540 54 V 0.202034 1.723143 55 V 0.205305 1.205825 56 V 0.210669 1.601308 57 V 0.220241 1.666778 58 V 0.223649 1.690850 59 V 0.227629 1.186334 60 V 0.239907 1.564295 61 V 0.246737 1.897579 62 V 0.255221 1.660865 63 V 0.280589 1.671447 64 V 0.317105 2.495741 65 V 0.345306 1.893915 66 V 0.398421 2.188028 67 V 0.422396 2.115140 68 V 0.487669 1.683486 69 V 0.500293 1.874900 70 V 0.516238 1.797132 71 V 0.538636 1.935760 72 V 0.552036 2.649910 73 V 0.555048 2.022801 74 V 0.564199 2.301630 75 V 0.595793 2.315348 76 V 0.595978 2.435890 77 V 0.611269 2.342562 78 V 0.622507 2.207588 79 V 0.635243 2.521470 80 V 0.640671 2.283225 81 V 0.667168 2.358596 82 V 0.675205 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371452 85 V 0.711419 2.257592 86 V 0.768233 2.206721 87 V 0.784680 2.153949 88 V 0.807887 2.693032 89 V 0.810953 2.249308 90 V 0.825026 2.395170 91 V 0.831580 2.609396 92 V 0.845350 2.784567 93 V 0.848272 2.792861 94 V 0.852544 2.492567 95 V 0.864612 2.688581 96 V 0.867537 2.607175 97 V 0.880282 2.586368 98 V 0.898998 2.533278 99 V 0.916034 2.689551 100 V 0.920729 2.403204 101 V 0.933694 2.518035 102 V 0.940882 2.862073 103 V 0.948590 2.797675 104 V 0.963654 2.540230 105 V 1.026810 2.600027 106 V 1.032064 2.802297 107 V 1.087936 2.312701 108 V 1.106558 2.872480 109 V 1.112234 3.112423 110 V 1.160039 2.386206 111 V 1.174802 2.557161 112 V 1.198252 2.562501 113 V 1.213513 2.288473 114 V 1.256040 2.482520 115 V 1.304700 2.608987 116 V 1.330206 2.550707 117 V 1.373038 2.939019 118 V 1.392211 2.868411 119 V 1.485256 2.626411 120 V 1.488908 2.678644 121 V 1.532451 2.725651 122 V 1.583308 2.743495 123 V 1.608985 2.758644 124 V 1.626656 2.900500 125 V 1.638735 2.834854 126 V 1.671438 2.897474 127 V 1.699202 2.985533 128 V 1.712292 3.009353 129 V 1.743271 2.988634 130 V 1.766140 3.038895 131 V 1.771466 3.105978 132 V 1.781178 3.047477 133 V 1.835457 3.347742 134 V 1.837236 3.057165 135 V 1.871273 3.326299 136 V 1.905991 3.274541 137 V 1.925472 3.387386 138 V 1.932739 3.290507 139 V 1.997075 3.525089 140 V 2.011354 3.877050 141 V 2.014800 3.693348 142 V 2.021776 3.390636 143 V 2.051483 3.637683 144 V 2.056791 3.502398 145 V 2.072629 3.515843 146 V 2.096428 3.527815 147 V 2.124969 3.542125 148 V 2.129599 3.629476 149 V 2.187372 3.452656 150 V 2.210563 3.741699 151 V 2.216179 3.873981 152 V 2.244075 3.806184 153 V 2.263052 3.674841 154 V 2.310627 3.759549 155 V 2.366546 3.767907 156 V 2.373208 3.814510 157 V 2.391218 3.785309 158 V 2.412346 3.733845 159 V 2.441157 4.009328 160 V 2.463042 3.895610 161 V 2.468372 3.929097 162 V 2.488343 3.944740 163 V 2.544563 3.988166 164 V 2.572875 4.036092 165 V 2.623864 4.313225 166 V 2.669988 4.162931 167 V 2.676462 4.200254 168 V 2.695468 4.183630 169 V 2.706655 4.236241 170 V 2.726966 4.238466 171 V 2.777131 4.474552 172 V 2.821771 4.340517 173 V 2.825686 4.374268 174 V 2.868960 4.647937 175 V 2.898675 4.626150 176 V 2.926759 4.663674 177 V 2.990735 4.591594 178 V 3.155971 5.126554 179 V 4.018688 10.854018 180 V 4.174556 10.154317 181 V 4.213946 10.609883 182 V 4.268068 10.215031 183 V 4.274128 10.388668 184 V 4.414548 10.638099 185 V 4.428030 10.558993 186 V 4.560052 10.554786 187 V 4.564674 10.637076 188 V 4.712799 11.132457 189 V 5.031570 12.107957 Total kinetic energy from orbitals= 4.960157551579D+02 Exact polarizability: 96.228 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.569 -10.746 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 --- -9.0962 -1.7694 0.0005 0.0007 0.0007 6.7242 Low frequencies --- 109.2791 159.4776 236.6438 Diagonal vibrational polarizability: 12.1017281 3.4681397 9.8019187 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 -- 109.2773 159.4756 236.6431 Red. masses -- 5.2669 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8253 4.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 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 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.4055 349.9546 366.8565 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3649 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 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 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2777 489.1119 584.4459 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4110 1.9159 0.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 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 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1126 638.8541 717.0258 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3720 4.0466 37.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 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 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0027 793.4617 797.3699 Red. masses -- 9.8967 5.1448 3.9113 Frc consts -- 3.2277 1.9084 1.4652 IR Inten -- 0.2185 5.1108 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 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 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 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7680 835.2484 870.3124 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4256 4.5302 7.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 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 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4291 962.5391 964.1268 Red. masses -- 2.2588 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9489 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 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 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 -0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5968 999.4952 1025.1744 Red. masses -- 2.7323 4.8961 4.5441 Frc consts -- 1.5702 2.8818 2.8138 IR Inten -- 37.0449 16.5694 10.8278 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 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 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 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8093 1052.1452 1066.6879 Red. masses -- 2.4748 2.1470 3.1885 Frc consts -- 1.5463 1.4003 2.1375 IR Inten -- 8.0653 1.0816 11.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 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 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5897 1117.5104 1138.1917 Red. masses -- 2.8447 2.7908 2.1690 Frc consts -- 2.0008 2.0534 1.6555 IR Inten -- 24.3516 12.6096 130.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 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 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.23 31 32 33 A A A Frequencies -- 1155.0931 1169.3503 1191.2070 Red. masses -- 1.2978 1.0813 2.0016 Frc consts -- 1.0202 0.8711 1.6734 IR Inten -- 26.5781 8.3627 111.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 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 -0.04 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 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.37 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3881 1219.2459 1268.6886 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3845 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 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 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1729 1303.4472 1326.1232 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0153 0.5970 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 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 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2140 1348.1787 1372.8921 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 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 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6266 1394.4753 1397.2916 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2766 0.2828 1.3801 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 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 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 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5459 1458.1105 1523.1322 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7549 1.5991 1.4687 IR Inten -- 0.5757 9.2595 1.1213 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 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 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 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9185 1590.6023 1688.6092 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4805 4.9348 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 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 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3667 3066.3932 3068.1834 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6071 5.8763 6.0785 IR Inten -- 101.8327 16.5077 90.0965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 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 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4775 3076.0754 3087.0806 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7490 33.6906 75.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8757 3099.6197 3100.3857 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2300 0.1993 5.4578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 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 0.26 -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 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0343 3183.2209 3205.5114 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4659 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 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 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 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 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 -- 897.202041528.159721667.70467 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 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): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.1 (Joules/Mol) 125.67714 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.45 340.48 360.28 503.51 (Kelvin) 527.82 571.59 703.72 840.89 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.33 1384.88 1387.16 1420.93 1438.05 1475.00 1481.66 1513.80 1534.72 1571.99 1607.85 1637.60 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.04 2288.52 2429.53 4290.96 4411.85 4414.43 4422.04 4425.78 4441.61 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.789 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 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 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 0.849446D-77 -77.070864 -177.462223 Total V=0 0.112462D+16 15.051007 34.656225 Vib (Bot) 0.212873D-90 -90.671879 -208.779717 Vib (Bot) 1 0.187453D+01 0.272892 0.628356 Vib (Bot) 2 0.126789D+01 0.103083 0.237357 Vib (Bot) 3 0.829853D+00 -0.080999 -0.186507 Vib (Bot) 4 0.779273D+00 -0.108310 -0.249394 Vib (Bot) 5 0.527226D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497330D+00 -0.303356 -0.698502 Vib (Bot) 7 0.449536D+00 -0.347235 -0.799538 Vib (Bot) 8 0.339257D+00 -0.469472 -1.080999 Vib (Bot) 9 0.259567D+00 -0.585750 -1.348739 Vib (V=0) 0.281833D+02 1.449992 3.338731 Vib (V=0) 1 0.244006D+01 0.387401 0.892024 Vib (V=0) 2 0.186292D+01 0.270194 0.622146 Vib (V=0) 3 0.146884D+01 0.166975 0.384475 Vib (V=0) 4 0.142589D+01 0.154085 0.354794 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081067 0.186663 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067979 0.000045710 0.000039188 2 6 0.000070089 -0.000033005 -0.000027475 3 6 0.000070142 0.000033129 -0.000027316 4 6 -0.000067959 -0.000045757 0.000039120 5 1 -0.000000897 0.000009118 -0.000004488 6 1 -0.000000901 -0.000009108 -0.000004503 7 6 -0.000049741 0.000086858 -0.000018318 8 1 -0.000019367 -0.000013599 0.000027937 9 6 -0.000049773 -0.000086932 -0.000018276 10 1 -0.000019312 0.000013483 0.000027997 11 1 0.000000003 0.000013006 0.000003764 12 1 0.000000025 -0.000013015 0.000003783 13 6 0.000003783 0.000059487 0.000021695 14 1 0.000043355 -0.000009017 -0.000010397 15 1 -0.000009967 -0.000010720 0.000020543 16 6 0.000003749 -0.000059510 0.000021780 17 1 0.000043362 0.000009016 -0.000010441 18 1 -0.000009953 0.000010680 0.000020521 19 8 0.000067566 -0.000088596 -0.000087396 20 8 0.000067691 0.000088963 -0.000087039 21 6 -0.000227641 -0.000000316 0.000214610 22 1 0.000058574 0.000000142 -0.000118352 23 1 0.000095150 -0.000000018 -0.000026936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227641 RMS 0.000058069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111037 RMS 0.000024837 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 0.00346 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 --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18022 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= 72.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057716 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R14 2.69871 -0.00004 0.00000 -0.00017 -0.00017 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69871 -0.00004 0.00000 -0.00017 -0.00017 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 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 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A3 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A5 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 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 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A11 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89963 0.00004 0.00000 0.00031 0.00031 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A19 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A21 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A24 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98781 0.00001 0.00000 0.00044 0.00044 1.98826 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A30 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A31 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A35 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 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 1.90432 -0.00002 0.00000 -0.00031 -0.00032 1.90401 A44 1.90432 -0.00002 0.00000 -0.00031 -0.00032 1.90401 A45 1.89056 0.00000 0.00000 -0.00028 -0.00028 1.89027 A46 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00016 1.90341 A50 1.90872 0.00006 0.00000 0.00087 0.00087 1.90958 D1 -1.02902 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D2 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D4 2.12768 -0.00002 0.00000 -0.00044 -0.00044 2.12724 D5 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 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 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D12 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D13 3.01927 0.00002 0.00000 0.00031 0.00031 3.01958 D14 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D15 3.11040 0.00000 0.00000 0.00009 0.00009 3.11048 D16 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D17 3.08302 0.00001 0.00000 0.00026 0.00026 3.08327 D18 -1.05300 0.00001 0.00000 0.00010 0.00010 -1.05290 D19 0.99109 0.00002 0.00000 0.00026 0.00026 0.99134 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 1.16426 0.00000 0.00000 0.00012 0.00012 1.16438 D23 1.05259 0.00001 0.00000 -0.00002 -0.00002 1.05257 D24 -1.07836 -0.00001 0.00000 -0.00026 -0.00026 -1.07862 D25 -3.11001 0.00001 0.00000 0.00013 0.00013 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D28 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02902 0.00002 0.00000 0.00026 0.00026 1.02928 D30 -2.12768 0.00002 0.00000 0.00044 0.00044 -2.12724 D31 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D32 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97519 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D36 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D37 -3.01927 -0.00002 0.00000 -0.00032 -0.00032 -3.01958 D38 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D39 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D40 1.12871 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D41 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05290 D42 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D43 -0.99108 -0.00002 0.00000 -0.00027 -0.00027 -0.99134 D44 3.08728 0.00001 0.00000 0.00026 0.00026 3.08754 D45 -1.16426 0.00000 0.00000 -0.00012 -0.00012 -1.16438 D46 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D47 1.07836 0.00001 0.00000 0.00026 0.00026 1.07862 D48 3.11001 -0.00001 0.00000 -0.00013 -0.00013 3.10988 D49 -1.05259 -0.00001 0.00000 0.00002 0.00002 -1.05257 D50 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D51 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12166 0.00000 0.00000 0.00017 0.00017 -2.12149 D55 2.14028 0.00001 0.00000 0.00044 0.00044 2.14072 D56 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.02126 0.00001 0.00000 0.00028 0.00028 -2.02097 D59 -2.14029 -0.00001 0.00000 -0.00043 -0.00043 -2.14072 D60 2.02125 -0.00001 0.00000 -0.00027 -0.00027 2.02097 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.89058 0.00001 0.00000 0.00141 0.00141 -1.88918 D63 2.27780 0.00000 0.00000 0.00132 0.00132 2.27912 D64 0.19954 0.00000 0.00000 0.00147 0.00147 0.20101 D65 1.89059 -0.00001 0.00000 -0.00141 -0.00141 1.88918 D66 -0.19953 0.00000 0.00000 -0.00148 -0.00148 -0.20101 D67 -2.27779 0.00000 0.00000 -0.00133 -0.00133 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00000 0.00006 0.00006 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10574 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D74 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D75 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33325 0.00000 0.00000 0.00246 0.00246 0.33571 D78 -1.78151 0.00004 0.00000 0.00289 0.00289 -1.77862 D79 2.40304 -0.00002 0.00000 0.00201 0.00201 2.40505 D80 -0.33325 0.00000 0.00000 -0.00246 -0.00246 -0.33571 D81 1.78150 -0.00004 0.00000 -0.00289 -0.00289 1.77862 D82 -2.40304 0.00002 0.00000 -0.00200 -0.00200 -2.40505 Item Value Threshold Converged? 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