Entering Link 1 = C:\G09W\l1.exe PID= 4236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\vm1110\DOCUMENTS\3rdyearlab\mod3\cope\hexadiene_boat_TS_QS T2_2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.00236 1.85896 1.30077 C 1.09067 1.57983 0.36847 C -0.04276 0.60359 0.52626 C 0.31373 -0.40535 -0.59253 C 1.56745 0.23044 -1.12785 C 2.77652 -0.33208 -1.12884 H 2.80423 2.57106 1.12424 H 1.15648 2.07694 -0.60144 H 1.45268 1.23863 -1.53102 H 2.94072 -1.33394 -0.73619 H 3.64832 0.18208 -1.52486 H 1.97913 1.38757 2.28163 H -1.02835 1.06066 0.35567 H -0.07759 0.14283 1.52226 H 0.47578 -1.42334 -0.21444 H -0.48693 -0.47166 -1.34349 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.67573 -0.35608 -3.57769 C -1.31725 0.04704 -4.08227 C -0.25227 -0.75262 -4.15028 C -0.55038 1.34299 -1.53829 C -1.50085 1.33766 -2.47362 C -2.81301 0.60892 -2.37491 H -3.47308 -0.19208 -4.3171 H -1.21926 1.08686 -4.40063 H -1.33332 1.88865 -3.40126 H -2.94264 0.08474 -1.41889 H -3.68156 1.27349 -2.49039 H -2.72955 -1.41321 -3.28596 H 0.70742 -0.40011 -4.51903 H -0.3006 -1.79567 -3.84279 H -0.67088 0.8073 -0.59842 H 0.38238 1.88482 -1.67107 Iteration 1 RMS(Cart)= 0.09400488 RMS(Int)= 0.90973026 Iteration 2 RMS(Cart)= 0.05291274 RMS(Int)= 0.90410712 Iteration 3 RMS(Cart)= 0.04842655 RMS(Int)= 0.90232890 Iteration 4 RMS(Cart)= 0.04404562 RMS(Int)= 0.90318160 Iteration 5 RMS(Cart)= 0.03914158 RMS(Int)= 0.90599562 Iteration 6 RMS(Cart)= 0.03512489 RMS(Int)= 0.91016574 Iteration 7 RMS(Cart)= 0.03333109 RMS(Int)= 0.91349754 Iteration 8 RMS(Cart)= 0.01750829 RMS(Int)= 0.91574369 Iteration 9 RMS(Cart)= 0.00218227 RMS(Int)= 0.91663950 Iteration 10 RMS(Cart)= 0.00093630 RMS(Int)= 0.91698417 Iteration 11 RMS(Cart)= 0.00046517 RMS(Int)= 0.91712220 Iteration 12 RMS(Cart)= 0.00026073 RMS(Int)= 0.91718124 Iteration 13 RMS(Cart)= 0.00015730 RMS(Int)= 0.91720861 Iteration 14 RMS(Cart)= 0.00009808 RMS(Int)= 0.91722243 Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722995 Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723428 Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723688 Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723847 Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723947 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724010 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724049 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724075 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724091 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724101 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724107 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724111 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724114 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724116 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724118 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9616 2 6.3532 4.6758 -1.7138 -1.6774 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9649 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6030 1.7138 1.6774 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9649 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9616 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0653 1.4000 0.3400 0.3347 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0709 19 2.1232 2.0948 -0.0751 -0.0284 0.3785 20 1.7110 1.7312 0.1168 0.0202 0.1728 21 1.9540 1.8678 0.0084 -0.0862 22 2.0329 2.0221 -0.0857 -0.0108 0.1259 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9942 25 2.0198 2.0469 0.0284 0.0271 0.9552 26 1.7453 1.4145 -0.3400 -0.3309 0.9731 27 1.9707 2.0940 0.0782 0.1234 1.5779 28 1.9730 2.0676 0.0751 0.0947 1.2601 29 1.9446 1.8976 -0.1168 -0.0470 0.4021 30 1.9707 2.0446 -0.0084 0.0739 31 1.8616 1.8988 0.0857 0.0373 0.4349 32 1.7453 1.4145 -0.3400 -0.3309 0.9731 33 1.9707 2.0446 -0.0084 0.0739 34 1.9446 1.8976 -0.1168 -0.0470 0.4021 35 1.9730 2.0676 0.0751 0.0947 1.2601 36 1.9707 2.0940 0.0782 0.1234 1.5779 37 1.8616 1.8988 0.0857 0.0373 0.4349 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9551 40 2.0766 2.0484 -0.0284 -0.0282 0.9942 41 1.0653 1.4000 0.3400 0.3347 0.9843 42 1.9540 1.8678 0.0084 -0.0862 43 1.7110 1.7312 0.1168 0.0202 0.1728 44 2.1232 2.0948 -0.0751 -0.0284 0.3785 45 2.1270 2.1215 -0.0782 -0.0055 0.0709 46 2.0329 2.0221 -0.0857 -0.0108 0.1259 47 1.7199 1.8924 0.1744 0.1725 0.9893 48 -1.4074 -1.2447 0.1742 0.1627 0.9341 49 3.1340 -2.7357 -2.6402 -5.8696 2.2232 50 0.0067 0.4104 0.5012 0.4037 0.8055 51 -0.0125 0.0758 -0.0093 0.0883 52 -3.1397 -3.0613 3.1321 0.0785 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 -2.0082 -2.0694 -0.0466 -0.0612 1.3132 55 2.1310 2.1060 -0.0219 -0.0250 1.1424 56 -2.1310 -2.1060 0.0219 0.0250 1.1424 57 2.1440 2.1078 -0.0247 -0.0362 1.4642 58 0.0000 0.0000 0.0000 0.0000 59 2.0082 2.0694 0.0466 0.0612 1.3132 60 0.0000 0.0000 0.0000 0.0000 61 -2.1440 -2.1078 0.0247 0.0362 1.4642 62 -2.0687 -1.8995 0.1744 0.1692 0.9701 63 2.1464 2.5246 -2.6402 0.3782 -0.1433 64 0.0311 0.1269 -0.0093 0.0958 65 1.0590 1.2376 0.1742 0.1786 1.0252 66 -1.0091 -0.6214 0.5012 0.3876 0.7734 67 -3.1244 -3.0192 3.1321 0.1052 0.0336 68 0.0000 0.0000 0.0000 0.0000 69 2.1014 2.0504 -0.0466 -0.0510 1.0934 70 -2.0872 -2.0723 -0.0219 0.0150 -0.6845 71 2.0872 2.0723 0.0219 -0.0150 -0.6845 72 -2.0946 -2.1605 -0.0247 -0.0659 2.6657 73 0.0000 0.0000 0.0000 0.0000 74 -2.1014 -2.0504 0.0466 0.0510 1.0934 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1605 0.0247 0.0659 2.6657 77 2.0687 1.8995 -0.1744 -0.1692 0.9701 78 -1.0590 -1.2376 -0.1742 -0.1786 1.0252 79 -0.0311 -0.1269 0.0093 -0.0958 80 3.1244 3.0192 -3.1321 -0.1052 0.0336 81 -2.1464 -2.5246 2.6402 -0.3782 -0.1433 82 1.0091 0.6214 -0.5012 -0.3876 0.7734 83 -1.7199 -1.8924 -0.1744 -0.1725 0.9893 84 0.0125 -0.0758 0.0093 -0.0883 85 -3.1340 2.7357 2.6402 5.8696 2.2232 86 1.4074 1.2447 -0.1742 -0.1627 0.9341 87 3.1397 3.0613 -3.1321 -0.0785 0.0251 88 -0.0067 -0.4104 -0.5012 -0.4037 0.8055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4743 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4358 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.2127 61.0382 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5527 121.8702 112.9109 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0226 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1881 98.0318 111.4156 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0177 111.9555 112.9152 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8595 116.4776 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3637 118.9818 115.7269 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2813 115.7269 118.9818 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0432 100.0 61.0382 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9793 112.9109 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7249 111.4156 98.0318 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1478 112.9152 111.9555 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7949 106.6601 116.4776 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0432 100.0 61.0382 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1478 112.9152 111.9555 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7249 111.4156 98.0318 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9793 112.9109 121.8702 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7949 106.6601 116.4776 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2813 115.7269 118.9818 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3637 118.9818 115.7269 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.2127 61.0382 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0177 111.9555 112.9152 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1881 98.0318 111.4156 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0226 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5527 121.8702 112.9109 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8595 116.4776 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4271 98.5413 118.5276 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.3149 -80.6385 -60.676 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7418 179.564 -122.9801 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5162 0.3842 57.8163 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.344 -0.7139 -1.7811 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.398 -179.8937 179.0153 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5668 -115.0591 -120.4014 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6645 122.0966 119.5893 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6645 -122.0966 -119.5893 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7687 122.8443 120.0093 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5668 115.0591 120.4014 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7687 -122.8443 -120.0093 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8336 -118.5276 -98.5413 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6515 122.9801 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2698 1.7811 0.7139 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.9086 60.676 80.6385 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6063 -57.8163 -0.3842 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.988 -179.0153 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4809 120.4014 115.0591 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7312 -119.5893 -122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7312 119.5893 122.0966 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.7879 -120.0093 -122.8443 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4809 -120.4014 -115.0591 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.7879 120.0093 122.8443 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8336 118.5276 98.5413 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.9086 -60.676 -80.6385 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2698 -1.7811 -0.7139 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.988 179.0153 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6515 -122.9801 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6063 57.8163 0.3842 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4271 -98.5413 -118.5276 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.344 0.7139 1.7811 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7418 -179.564 122.9801 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.3149 80.6385 60.676 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.398 179.8937 -179.0153 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5162 -0.3842 -57.8163 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.228421 1.548404 1.038715 2 6 0 0.997117 1.517804 0.340991 3 6 0 -0.200351 0.912574 0.811559 4 6 0 0.360536 -0.674861 -0.948720 5 6 0 1.456056 0.218906 -1.099334 6 6 0 2.798181 -0.064143 -0.749410 7 1 0 2.983827 2.311458 0.832850 8 1 0 0.964653 1.994407 -0.640827 9 1 0 1.243316 1.205730 -1.515377 10 1 0 3.048223 -1.009274 -0.260151 11 1 0 3.633983 0.471371 -1.207590 12 1 0 2.331113 1.020309 1.990417 13 1 0 -1.168449 1.365070 0.580683 14 1 0 -0.224451 0.532954 1.836486 15 1 0 0.566166 -1.704666 -0.644772 16 1 0 -0.445927 -0.679827 -1.686868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415579 0.000000 3 C 2.520876 1.421854 0.000000 4 C 3.518778 2.622283 2.435800 0.000000 5 C 2.633508 1.993062 2.622283 1.421854 0.000000 6 C 2.474333 2.633508 3.518778 2.520876 1.415579 7 H 1.093284 2.195183 3.477976 4.355886 3.232057 8 H 2.148695 1.091866 2.153375 2.754042 1.898449 9 H 2.758848 1.898449 2.754042 2.153375 1.091866 10 H 2.983427 3.309763 3.923684 2.794570 2.178910 11 H 2.860330 3.232057 4.355886 3.477976 2.195183 12 H 1.093237 2.178910 2.794570 3.923684 3.309763 13 H 3.432511 2.184137 1.093284 2.972908 3.320267 14 H 2.772031 2.167639 1.093237 3.091665 3.397317 15 H 4.022398 3.397317 3.091665 1.093237 2.167639 16 H 4.421080 3.320267 2.972908 1.093284 2.184137 6 7 8 9 10 6 C 0.000000 7 H 2.860330 0.000000 8 H 2.758848 2.519783 0.000000 9 H 2.148695 3.125089 1.210167 0.000000 10 H 1.093237 3.496577 3.675361 3.120821 0.000000 11 H 1.093284 2.823476 3.125089 2.519783 1.852853 12 H 2.983427 1.852853 3.120821 3.675361 3.114243 13 H 4.421080 4.266220 2.537376 3.199292 4.911704 14 H 4.022398 3.803078 3.112377 3.720478 4.181476 15 H 2.772031 4.915049 3.720478 3.112377 2.606168 16 H 3.432511 5.201920 3.199292 2.537376 3.788554 11 12 13 14 15 11 H 0.000000 12 H 3.496577 0.000000 13 H 5.201920 3.788554 0.000000 14 H 4.915049 2.606168 1.777805 0.000000 15 H 3.803078 4.181476 3.732815 3.433462 0.000000 16 H 4.266220 4.911704 3.137743 3.732815 1.777805 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718970 1.047130 1.237166 2 6 0 -0.373745 0.179990 0.996531 3 6 0 -0.373745 -1.224525 1.217900 4 6 0 -0.373745 -1.224525 -1.217900 5 6 0 -0.373745 0.179990 -0.996531 6 6 0 0.718970 1.047130 -1.237166 7 1 0 0.573063 2.116478 1.411738 8 1 0 -1.290785 0.624939 0.605084 9 1 0 -1.290785 0.624939 -0.605084 10 1 0 1.681245 0.638689 -1.557121 11 1 0 0.573063 2.116478 -1.411738 12 1 0 1.681245 0.638689 1.557121 13 1 0 -1.281686 -1.722252 1.568871 14 1 0 0.489286 -1.673425 1.716731 15 1 0 0.489286 -1.673425 -1.716731 16 1 0 -1.281686 -1.722252 -1.568871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842234 3.7917523 2.3171884 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5410160156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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") 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") The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.411767940 A.U. after 13 cycles Convg = 0.5696D-08 -V/T = 2.0025 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17938 -11.17857 -11.17842 -11.17775 -11.17577 Alpha occ. eigenvalues -- -11.17490 -1.10923 -1.01573 -0.92390 -0.87922 Alpha occ. eigenvalues -- -0.82549 -0.71034 -0.66471 -0.60734 -0.60326 Alpha occ. eigenvalues -- -0.56700 -0.54271 -0.53079 -0.51101 -0.48725 Alpha occ. eigenvalues -- -0.44017 -0.26591 -0.25398 Alpha virt. eigenvalues -- 0.09332 0.11017 0.23612 0.29121 0.30401 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34787 0.35538 0.35719 Alpha virt. eigenvalues -- 0.36969 0.39229 0.48975 0.50355 0.54014 Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86549 0.94710 Alpha virt. eigenvalues -- 0.97208 0.97870 1.02547 1.02886 1.03970 Alpha virt. eigenvalues -- 1.05854 1.05911 1.10877 1.15492 1.21397 Alpha virt. eigenvalues -- 1.21444 1.25352 1.27527 1.30771 1.30995 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35613 1.35996 1.37083 Alpha virt. eigenvalues -- 1.43277 1.45589 1.59834 1.62249 1.67314 Alpha virt. eigenvalues -- 1.77107 1.82401 2.06223 2.11049 2.31851 Alpha virt. eigenvalues -- 2.95175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271670 0.495603 -0.070704 -0.003630 -0.056410 -0.005942 2 C 0.495603 5.861285 0.432481 -0.054524 -0.506437 -0.056410 3 C -0.070704 0.432481 5.249286 0.074960 -0.054524 -0.003630 4 C -0.003630 -0.054524 0.074960 5.249286 0.432481 -0.070704 5 C -0.056410 -0.506437 -0.054524 0.432481 5.861285 0.495603 6 C -0.005942 -0.056410 -0.003630 -0.070704 0.495603 5.271670 7 H 0.389426 -0.047066 0.001757 -0.000027 0.000842 -0.000673 8 H -0.045434 0.423625 -0.045088 0.002989 -0.054095 0.001720 9 H 0.001720 -0.054095 0.002989 -0.045088 0.423625 -0.045434 10 H -0.000921 0.000989 0.000134 0.000593 -0.051635 0.393145 11 H -0.000673 0.000842 -0.000027 0.001757 -0.047066 0.389426 12 H 0.393145 -0.051635 0.000593 0.000134 0.000989 -0.000921 13 H 0.002011 -0.047776 0.387880 -0.001755 0.000580 -0.000011 14 H -0.000226 -0.052830 0.391258 -0.000165 0.001135 0.000104 15 H 0.000104 0.001135 -0.000165 0.391258 -0.052830 -0.000226 16 H -0.000011 0.000580 -0.001755 0.387880 -0.047776 0.002011 7 8 9 10 11 12 1 C 0.389426 -0.045434 0.001720 -0.000921 -0.000673 0.393145 2 C -0.047066 0.423625 -0.054095 0.000989 0.000842 -0.051635 3 C 0.001757 -0.045088 0.002989 0.000134 -0.000027 0.000593 4 C -0.000027 0.002989 -0.045088 0.000593 0.001757 0.000134 5 C 0.000842 -0.054095 0.423625 -0.051635 -0.047066 0.000989 6 C -0.000673 0.001720 -0.045434 0.393145 0.389426 -0.000921 7 H 0.463173 -0.000758 0.000117 0.000005 -0.000070 -0.022377 8 H -0.000758 0.504998 -0.030383 -0.000096 0.000117 0.001978 9 H 0.000117 -0.030383 0.504998 0.001978 -0.000758 -0.000096 10 H 0.000005 -0.000096 0.001978 0.466319 -0.022377 -0.000165 11 H -0.000070 0.000117 -0.000758 -0.022377 0.463173 0.000005 12 H -0.022377 0.001978 -0.000096 -0.000165 0.000005 0.466319 13 H -0.000049 -0.002140 0.000155 0.000001 0.000000 -0.000010 14 H 0.000027 0.002254 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002254 0.001587 0.000027 -0.000015 16 H 0.000000 0.000155 -0.002140 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002011 -0.000226 0.000104 -0.000011 2 C -0.047776 -0.052830 0.001135 0.000580 3 C 0.387880 0.391258 -0.000165 -0.001755 4 C -0.001755 -0.000165 0.391258 0.387880 5 C 0.000580 0.001135 -0.052830 -0.047776 6 C -0.000011 0.000104 -0.000226 0.002011 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002140 0.002254 -0.000116 0.000155 9 H 0.000155 -0.000116 0.002254 -0.002140 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482607 -0.032459 0.000011 -0.000109 14 H -0.032459 0.486109 -0.000138 0.000011 15 H 0.000011 -0.000138 0.486109 -0.032459 16 H -0.000109 0.000011 -0.032459 0.482607 Mulliken atomic charges: 1 1 C -0.369727 2 C -0.345767 3 C -0.365444 4 C -0.365444 5 C -0.345767 6 C -0.369727 7 H 0.215670 8 H 0.240275 9 H 0.240275 10 H 0.210467 11 H 0.215670 12 H 0.210467 13 H 0.211064 14 H 0.203461 15 H 0.203461 16 H 0.211064 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056411 2 C -0.105492 3 C 0.049081 4 C 0.049081 5 C -0.105492 6 C 0.056411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.9626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1810 Y= 0.4961 Z= 0.0000 Tot= 0.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7738 YY= -37.4024 ZZ= -42.7726 XY= 0.2089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2091 YY= 1.5805 ZZ= -3.7897 XY= 0.2089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2778 YYY= 6.5956 ZZZ= 0.0000 XYY= -0.6034 XXY= -1.1424 XXZ= 0.0000 XZZ= 4.6255 YZZ= -5.6238 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3369 YYYY= -291.6173 ZZZZ= -426.8071 XXXY= -48.7209 XXXZ= 0.0000 YYYX= -46.4755 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1292 XXZZ= -82.8024 YYZZ= -100.7122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3601 N-N= 2.265410160156D+02 E-N=-9.907281138448D+02 KE= 2.308282701868D+02 Symmetry A' KE= 1.149075450618D+02 Symmetry A" KE= 1.159207251249D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.053878431 0.008368469 -0.007101233 2 6 -0.009957099 0.099541291 0.133930359 3 6 0.021793837 0.016158190 0.004250671 4 6 0.025747012 0.004969826 -0.008155909 5 6 0.065548796 -0.114157192 -0.103036131 6 6 -0.048016523 -0.008222037 -0.025498152 7 1 -0.007327228 -0.017023366 -0.007872909 8 1 -0.015314348 0.037655496 0.066321015 9 1 0.019684098 -0.061397896 -0.043517550 10 1 -0.005571957 0.012495793 -0.004998035 11 1 -0.014279746 0.002653806 0.013946761 12 1 -0.002894057 0.004916740 -0.013402313 13 1 0.012613508 -0.012344249 -0.016663095 14 1 0.008762326 -0.006512067 -0.014464470 15 1 0.001064608 0.015274186 0.009693922 16 1 0.002025203 0.017623010 0.016567072 ------------------------------------------------------------------- Cartesian Forces: Max 0.133930359 RMS 0.040470437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112722553 RMS 0.036670131 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01765 0.01841 0.01841 0.03174 Eigenvalues --- 0.03227 0.03674 0.03863 0.04863 0.04879 Eigenvalues --- 0.05072 0.05101 0.05184 0.05972 0.07410 Eigenvalues --- 0.07468 0.07729 0.08233 0.08389 0.08832 Eigenvalues --- 0.08839 0.10066 0.10233 0.12572 0.15996 Eigenvalues --- 0.16000 0.17476 0.21944 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38108 0.40744 Eigenvalues --- 0.41722 0.428841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D30 D15 1 0.23031 0.22306 0.22214 0.22214 0.22132 D11 D12 D27 D23 D28 1 0.22132 0.21957 0.21396 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.01910 0.05101 2 R2 -0.58247 0.58247 0.00000 0.01765 3 R3 0.00413 -0.00413 0.03440 0.01841 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05482 0.05482 -0.06975 0.03174 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03674 8 R8 -0.00413 0.00413 0.07067 0.03863 9 R9 -0.00304 0.00304 0.00215 0.04863 10 R10 -0.05482 0.05482 0.00000 0.04879 11 R11 -0.00304 0.00304 0.00000 0.05072 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05482 -0.05482 -0.00613 0.05184 14 R14 0.00000 0.00000 -0.00152 0.05972 15 R15 0.00304 -0.00304 0.00000 0.07410 16 R16 0.00413 -0.00413 -0.01043 0.07468 17 A1 0.11363 -0.11363 -0.01301 0.07729 18 A2 -0.01403 0.01403 0.00000 0.08233 19 A3 -0.01328 0.01328 0.00079 0.08389 20 A4 0.03512 -0.03512 0.00000 0.08832 21 A5 -0.00558 0.00558 0.00063 0.08839 22 A6 -0.01876 0.01876 0.00000 0.10066 23 A7 0.00037 -0.00037 -0.08343 0.10233 24 A8 -0.00979 0.00979 0.00000 0.12572 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11333 0.11333 0.00000 0.16000 27 A11 0.03654 -0.03654 0.00000 0.17476 28 A12 0.03443 -0.03443 0.06539 0.21944 29 A13 -0.03828 0.03828 -0.00162 0.34433 30 A14 0.00292 -0.00292 0.00000 0.34436 31 A15 0.03175 -0.03175 -0.01411 0.34436 32 A16 -0.11333 0.11333 0.00000 0.34436 33 A17 0.00292 -0.00292 0.00104 0.34440 34 A18 -0.03828 0.03828 0.00000 0.34441 35 A19 0.03443 -0.03443 -0.01290 0.34441 36 A20 0.03654 -0.03654 0.00000 0.34441 37 A21 0.03175 -0.03175 -0.02014 0.34598 38 A22 0.00037 -0.00037 -0.02254 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38108 40 A24 -0.00979 0.00979 0.00000 0.40744 41 A25 0.11363 -0.11363 -0.01914 0.41722 42 A26 -0.00558 0.00558 -0.07238 0.42884 43 A27 0.03512 -0.03512 0.000001000.00000 44 A28 -0.01328 0.01328 0.000001000.00000 45 A29 -0.01403 0.01403 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05546 -0.05546 0.000001000.00000 48 D2 0.05515 -0.05515 0.000001000.00000 49 D3 0.16696 -0.16696 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00131 0.00131 0.000001000.00000 52 D6 -0.00163 0.00163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01520 0.01520 0.000001000.00000 55 D9 -0.00822 0.00822 0.000001000.00000 56 D10 0.00822 -0.00822 0.000001000.00000 57 D11 -0.00698 0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01520 -0.01520 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00698 -0.00698 0.000001000.00000 62 D16 0.05566 -0.05566 0.000001000.00000 63 D17 0.16250 -0.16250 0.000001000.00000 64 D18 0.00242 -0.00242 0.000001000.00000 65 D19 0.05593 -0.05593 0.000001000.00000 66 D20 0.16277 -0.16277 0.000001000.00000 67 D21 0.00270 -0.00270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01714 0.01714 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01280 0.01280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01714 -0.01714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01280 -0.01280 0.000001000.00000 77 D31 -0.05566 0.05566 0.000001000.00000 78 D32 -0.05593 0.05593 0.000001000.00000 79 D33 -0.00242 0.00242 0.000001000.00000 80 D34 -0.00270 0.00270 0.000001000.00000 81 D35 -0.16250 0.16250 0.000001000.00000 82 D36 -0.16277 0.16277 0.000001000.00000 83 D37 -0.05546 0.05546 0.000001000.00000 84 D38 0.00131 -0.00131 0.000001000.00000 85 D39 -0.16696 0.16696 0.000001000.00000 86 D40 -0.05515 0.05515 0.000001000.00000 87 D41 0.00163 -0.00163 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.737153750D-02 Lambda=-1.26431563D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03522056 RMS(Int)= 0.00317793 Iteration 2 RMS(Cart)= 0.00446161 RMS(Int)= 0.00025483 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025482 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08898 0.00000 0.00966 0.00967 2.68473 R2 4.67581 0.11272 0.00000 -0.16180 -0.16188 4.51393 R3 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233 R6 2.06333 -0.04274 0.00000 -0.00509 -0.00509 2.05824 R7 4.60300 0.08792 0.00000 0.23023 0.23030 4.83330 R8 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R9 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R10 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233 R11 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R12 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R13 2.67506 -0.08898 0.00000 0.00966 0.00967 2.68473 R14 2.06333 -0.04274 0.00000 -0.00509 -0.00509 2.05824 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 A1 1.39998 0.04219 0.00000 0.04986 0.04976 1.44973 A2 2.12149 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A3 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A4 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A5 1.86781 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A6 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 A7 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A8 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A9 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A10 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38802 A11 2.09403 -0.00988 0.00000 0.01056 0.01010 2.10414 A12 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A13 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A14 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A15 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A16 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38802 A17 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A18 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A19 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A20 2.09403 -0.00988 0.00000 0.01056 0.01010 2.10414 A21 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A22 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A23 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A24 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A25 1.39998 0.04219 0.00000 0.04986 0.04976 1.44973 A26 1.86781 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A27 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A28 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A29 2.12149 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A30 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 D1 1.89241 -0.07217 0.00000 -0.00246 -0.00251 1.88990 D2 -1.24468 -0.04817 0.00000 0.00459 0.00455 -1.24013 D3 -2.73566 -0.02838 0.00000 0.04686 0.04668 -2.68898 D4 0.41044 -0.00438 0.00000 0.05391 0.05374 0.46417 D5 0.07582 -0.03456 0.00000 -0.01407 -0.01404 0.06178 D6 -3.06127 -0.01056 0.00000 -0.00702 -0.00699 -3.06826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06938 -0.00576 0.00000 -0.00721 -0.00689 -2.07627 D9 2.10599 -0.00145 0.00000 -0.00330 -0.00270 2.10329 D10 -2.10599 0.00145 0.00000 0.00330 0.00270 -2.10329 D11 2.10781 -0.00431 0.00000 -0.00392 -0.00419 2.10362 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06938 0.00576 0.00000 0.00721 0.00689 2.07627 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10781 0.00431 0.00000 0.00392 0.00419 -2.10362 D16 -1.89950 0.06925 0.00000 0.03982 0.03972 -1.85978 D17 2.52465 0.02962 0.00000 0.06677 0.06692 2.59157 D18 0.12688 0.02923 0.00000 0.01281 0.01266 0.13955 D19 1.23759 0.04526 0.00000 0.03276 0.03263 1.27022 D20 -0.62145 0.00563 0.00000 0.05971 0.05983 -0.56161 D21 -3.01921 0.00524 0.00000 0.00575 0.00558 -3.01364 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05043 0.00415 0.00000 -0.00414 -0.00407 2.04636 D24 -2.07225 -0.00431 0.00000 -0.00316 -0.00321 -2.07546 D25 2.07225 0.00431 0.00000 0.00316 0.00321 2.07546 D26 -2.16051 0.00846 0.00000 -0.00097 -0.00086 -2.16136 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05043 -0.00415 0.00000 0.00414 0.00407 -2.04636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16051 -0.00846 0.00000 0.00097 0.00086 2.16136 D31 1.89950 -0.06925 0.00000 -0.03982 -0.03972 1.85978 D32 -1.23759 -0.04526 0.00000 -0.03276 -0.03263 -1.27022 D33 -0.12688 -0.02923 0.00000 -0.01281 -0.01266 -0.13955 D34 3.01921 -0.00524 0.00000 -0.00575 -0.00558 3.01364 D35 -2.52465 -0.02962 0.00000 -0.06677 -0.06692 -2.59157 D36 0.62145 -0.00563 0.00000 -0.05971 -0.05983 0.56161 D37 -1.89241 0.07217 0.00000 0.00246 0.00251 -1.88990 D38 -0.07582 0.03456 0.00000 0.01407 0.01404 -0.06178 D39 2.73566 0.02838 0.00000 -0.04686 -0.04668 2.68898 D40 1.24468 0.04817 0.00000 -0.00459 -0.00455 1.24013 D41 3.06127 0.01056 0.00000 0.00702 0.00699 3.06826 D42 -0.41044 0.00438 0.00000 -0.05391 -0.05374 -0.46417 Item Value Threshold Converged? Maximum Force 0.112723 0.000450 NO RMS Force 0.036670 0.000300 NO Maximum Displacement 0.093301 0.001800 NO RMS Displacement 0.038395 0.001200 NO Predicted change in Energy=-1.883398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242140 1.516739 1.012373 2 6 0 0.980524 1.531862 0.359322 3 6 0 -0.209451 0.959605 0.850567 4 6 0 0.379499 -0.707254 -0.997784 5 6 0 1.451542 0.198775 -1.118913 6 6 0 2.792174 -0.039980 -0.713846 7 1 0 2.988927 2.290821 0.817788 8 1 0 0.934039 2.021439 -0.612504 9 1 0 1.233488 1.173933 -1.552289 10 1 0 3.047064 -0.976109 -0.210778 11 1 0 3.627336 0.483982 -1.185784 12 1 0 2.356463 0.978447 1.956594 13 1 0 -1.178224 1.402800 0.611954 14 1 0 -0.226589 0.569337 1.870263 15 1 0 0.586416 -1.731647 -0.681257 16 1 0 -0.432934 -0.706536 -1.727052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420697 0.000000 3 C 2.519301 1.408843 0.000000 4 C 3.529350 2.686375 2.557672 0.000000 5 C 2.627633 2.045521 2.686375 1.408843 0.000000 6 C 2.388670 2.627633 3.529350 2.519301 1.420697 7 H 1.093050 2.195426 3.464511 4.369654 3.238984 8 H 2.146177 1.089171 2.139074 2.811000 1.961214 9 H 2.777118 1.961214 2.811000 2.139074 1.089171 10 H 2.891071 3.299321 3.934251 2.794202 2.179622 11 H 2.795934 3.238984 4.369654 3.464511 2.195426 12 H 1.092878 2.179622 2.794202 3.934251 3.299321 13 H 3.445607 2.177308 1.091732 3.077351 3.370645 14 H 2.779958 2.160212 1.091963 3.197300 3.447987 15 H 4.020176 3.447987 3.197300 1.091963 2.160212 16 H 4.427576 3.370645 3.077351 1.091732 2.177308 6 7 8 9 10 6 C 0.000000 7 H 2.795934 0.000000 8 H 2.777118 2.518108 0.000000 9 H 2.146177 3.153771 1.300435 0.000000 10 H 1.092878 3.425515 3.689383 3.116310 0.000000 11 H 1.093050 2.772459 3.153771 2.518108 1.849113 12 H 2.891071 1.849113 3.116310 3.689383 2.999120 13 H 4.427576 4.265689 2.518664 3.248489 4.918247 14 H 4.020176 3.796150 3.101579 3.769778 4.175636 15 H 2.779958 4.919293 3.769778 3.101579 2.616673 16 H 3.445607 5.212437 3.248489 2.518664 3.805541 11 12 13 14 15 11 H 0.000000 12 H 3.425515 0.000000 13 H 5.212437 3.805541 0.000000 14 H 4.919293 2.616673 1.784268 0.000000 15 H 3.796150 4.175636 3.822448 3.530689 0.000000 16 H 4.265689 4.918247 3.236620 3.822448 1.784268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726270 1.047595 1.194335 2 6 0 -0.377727 0.170023 1.022761 3 6 0 -0.377727 -1.215351 1.278836 4 6 0 -0.377727 -1.215351 -1.278836 5 6 0 -0.377727 0.170023 -1.022761 6 6 0 0.726270 1.047595 -1.194335 7 1 0 0.577038 2.113270 1.386230 8 1 0 -1.302726 0.608066 0.650218 9 1 0 -1.302726 0.608066 -0.650218 10 1 0 1.695380 0.645045 -1.499560 11 1 0 0.577038 2.113270 -1.386230 12 1 0 1.695380 0.645045 1.499560 13 1 0 -1.285984 -1.717054 1.618310 14 1 0 0.491392 -1.662930 1.765344 15 1 0 0.491392 -1.662930 -1.765344 16 1 0 -1.285984 -1.717054 -1.618310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2902596 3.7157991 2.2908793 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7837021539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.438520214 A.U. after 13 cycles Convg = 0.5724D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020832282 -0.014364658 -0.016004161 2 6 -0.046968882 0.077257059 0.114512616 3 6 0.035811935 0.044334302 0.015937913 4 6 0.050624889 0.002410346 -0.030550825 5 6 0.019311173 -0.110330245 -0.093499647 6 6 -0.028260864 0.006659884 0.007309584 7 1 -0.009608648 -0.013858081 -0.005645376 8 1 -0.011259944 0.029070799 0.053688126 9 1 0.016527553 -0.049574001 -0.033519710 10 1 -0.005497584 0.011687176 -0.006318128 11 1 -0.014627856 0.000347395 0.010106827 12 1 -0.003509613 0.006060776 -0.012557144 13 1 0.011022476 -0.015300850 -0.018307595 14 1 0.007748410 -0.006792751 -0.013631975 15 1 0.000351039 0.014143455 0.009583815 16 1 -0.000831801 0.018249395 0.018895680 ------------------------------------------------------------------- Cartesian Forces: Max 0.114512616 RMS 0.035966679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091466550 RMS 0.030654141 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15720 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03442 0.03798 0.04755 0.04768 Eigenvalues --- 0.05228 0.05280 0.05597 0.06013 0.07437 Eigenvalues --- 0.07455 0.07823 0.08110 0.08255 0.08662 Eigenvalues --- 0.08721 0.10092 0.11347 0.12450 0.15980 Eigenvalues --- 0.15999 0.17539 0.21956 0.34401 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34598 0.37525 0.38211 Eigenvalues --- 0.40719 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D3 1 0.57705 -0.57514 -0.17157 0.17157 -0.17140 D39 D17 D35 D20 D36 1 0.17140 -0.16876 0.16876 -0.16848 0.16848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05458 -0.05458 -0.02188 -0.15720 2 R2 -0.57705 0.57705 0.00000 0.00718 3 R3 0.00412 -0.00412 0.00000 0.01776 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05428 0.05428 0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57514 -0.57514 -0.01412 0.03442 8 R8 -0.00402 0.00402 0.00000 0.03798 9 R9 -0.00295 0.00295 0.00996 0.04755 10 R10 -0.05428 0.05428 0.00000 0.04768 11 R11 -0.00295 0.00295 0.03742 0.05228 12 R12 -0.00402 0.00402 0.00000 0.05280 13 R13 0.05458 -0.05458 0.04854 0.05597 14 R14 0.00014 -0.00014 0.00656 0.06013 15 R15 0.00304 -0.00304 -0.00253 0.07437 16 R16 0.00412 -0.00412 0.00000 0.07455 17 A1 0.11179 -0.11179 -0.00421 0.07823 18 A2 -0.02003 0.02003 0.00000 0.08110 19 A3 -0.01582 0.01582 -0.00343 0.08255 20 A4 0.04193 -0.04193 0.00222 0.08662 21 A5 0.00162 -0.00162 0.00000 0.08721 22 A6 -0.02313 0.02313 0.00000 0.10092 23 A7 -0.00033 0.00033 -0.08575 0.11347 24 A8 -0.00932 0.00932 0.00000 0.12450 25 A9 0.00964 -0.00964 0.00014 0.15980 26 A10 -0.11254 0.11254 0.00000 0.15999 27 A11 0.03387 -0.03387 0.00000 0.17539 28 A12 0.03247 -0.03247 0.05645 0.21956 29 A13 -0.04305 0.04305 -0.00985 0.34401 30 A14 -0.00260 0.00260 0.00024 0.34433 31 A15 0.03514 -0.03514 0.00000 0.34436 32 A16 -0.11254 0.11254 0.00000 0.34436 33 A17 -0.00260 0.00260 -0.00078 0.34439 34 A18 -0.04305 0.04305 -0.00255 0.34441 35 A19 0.03247 -0.03247 0.00000 0.34441 36 A20 0.03387 -0.03387 0.00000 0.34441 37 A21 0.03514 -0.03514 -0.02912 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01984 0.37525 40 A24 -0.00932 0.00932 0.00000 0.38211 41 A25 0.11179 -0.11179 0.00000 0.40719 42 A26 0.00162 -0.00162 -0.06701 0.42816 43 A27 0.04193 -0.04193 0.000001000.00000 44 A28 -0.01582 0.01582 0.000001000.00000 45 A29 -0.02003 0.02003 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05518 -0.05518 0.000001000.00000 48 D2 0.05534 -0.05534 0.000001000.00000 49 D3 0.17140 -0.17140 0.000001000.00000 50 D4 0.17157 -0.17157 0.000001000.00000 51 D5 -0.00863 0.00863 0.000001000.00000 52 D6 -0.00847 0.00847 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01319 0.01319 0.000001000.00000 55 D9 -0.00675 0.00675 0.000001000.00000 56 D10 0.00675 -0.00675 0.000001000.00000 57 D11 -0.00644 0.00644 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01319 -0.01319 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00644 -0.00644 0.000001000.00000 62 D16 0.05439 -0.05439 0.000001000.00000 63 D17 0.16876 -0.16876 0.000001000.00000 64 D18 -0.00591 0.00591 0.000001000.00000 65 D19 0.05412 -0.05412 0.000001000.00000 66 D20 0.16848 -0.16848 0.000001000.00000 67 D21 -0.00618 0.00618 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01611 0.01611 0.000001000.00000 70 D24 -0.00639 0.00639 0.000001000.00000 71 D25 0.00639 -0.00639 0.000001000.00000 72 D26 -0.00972 0.00972 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01611 -0.01611 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00972 -0.00972 0.000001000.00000 77 D31 -0.05439 0.05439 0.000001000.00000 78 D32 -0.05412 0.05412 0.000001000.00000 79 D33 0.00591 -0.00591 0.000001000.00000 80 D34 0.00618 -0.00618 0.000001000.00000 81 D35 -0.16876 0.16876 0.000001000.00000 82 D36 -0.16848 0.16848 0.000001000.00000 83 D37 -0.05518 0.05518 0.000001000.00000 84 D38 0.00863 -0.00863 0.000001000.00000 85 D39 -0.17140 0.17140 0.000001000.00000 86 D40 -0.05534 0.05534 0.000001000.00000 87 D41 0.00847 -0.00847 0.000001000.00000 88 D42 -0.17157 0.17157 0.000001000.00000 RFO step: Lambda0=2.987603967D-03 Lambda=-8.81393301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07125158 RMS(Int)= 0.00248326 Iteration 2 RMS(Cart)= 0.00324012 RMS(Int)= 0.00048717 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00048713 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048713 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R2 4.51393 0.07181 0.00000 0.20535 0.20536 4.71929 R3 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 R4 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 R5 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62098 R6 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R7 4.83330 0.09147 0.00000 0.09987 0.09987 4.93317 R8 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R10 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62098 R11 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R12 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R14 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R15 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 R16 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 A1 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A2 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A3 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A4 1.74727 0.01122 0.00000 0.00953 0.01003 1.75730 A5 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A6 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 A7 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A8 2.04073 -0.02178 0.00000 -0.01360 -0.01391 2.02682 A9 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A10 1.38802 0.03386 0.00000 0.06288 0.06217 1.45019 A11 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A12 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A13 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A14 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A15 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A16 1.38802 0.03386 0.00000 0.06288 0.06217 1.45019 A17 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A18 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A19 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A20 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A21 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A22 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A23 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A24 2.04073 -0.02178 0.00000 -0.01360 -0.01391 2.02682 A25 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A26 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A27 1.74727 0.01122 0.00000 0.00953 0.01003 1.75730 A28 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A29 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A30 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 D1 1.88990 -0.05872 0.00000 -0.10378 -0.10406 1.78584 D2 -1.24013 -0.03684 0.00000 -0.06543 -0.06544 -1.30557 D3 -2.68898 -0.02180 0.00000 -0.06675 -0.06714 -2.75612 D4 0.46417 0.00008 0.00000 -0.02840 -0.02852 0.43565 D5 0.06178 -0.03056 0.00000 -0.06891 -0.06896 -0.00718 D6 -3.06826 -0.00868 0.00000 -0.03056 -0.03034 -3.09859 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07627 -0.00338 0.00000 -0.00408 -0.00336 -2.07963 D9 2.10329 0.00016 0.00000 0.00148 0.00196 2.10525 D10 -2.10329 -0.00016 0.00000 -0.00148 -0.00196 -2.10525 D11 2.10362 -0.00354 0.00000 -0.00556 -0.00532 2.09830 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07627 0.00338 0.00000 0.00408 0.00336 2.07963 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10362 0.00354 0.00000 0.00556 0.00532 -2.09830 D16 -1.85978 0.06047 0.00000 0.09396 0.09411 -1.76567 D17 2.59157 0.03112 0.00000 0.04342 0.04384 2.63540 D18 0.13955 0.02369 0.00000 0.05320 0.05324 0.19279 D19 1.27022 0.03855 0.00000 0.05554 0.05553 1.32575 D20 -0.56161 0.00919 0.00000 0.00500 0.00525 -0.55637 D21 -3.01364 0.00177 0.00000 0.01478 0.01465 -2.99898 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04636 0.00356 0.00000 0.01168 0.01034 2.05670 D24 -2.07546 -0.00293 0.00000 -0.00656 -0.00752 -2.08299 D25 2.07546 0.00293 0.00000 0.00656 0.00752 2.08299 D26 -2.16136 0.00649 0.00000 0.01825 0.01787 -2.14350 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04636 -0.00356 0.00000 -0.01168 -0.01034 -2.05670 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16136 -0.00649 0.00000 -0.01825 -0.01787 2.14350 D31 1.85978 -0.06047 0.00000 -0.09396 -0.09411 1.76567 D32 -1.27022 -0.03855 0.00000 -0.05554 -0.05553 -1.32575 D33 -0.13955 -0.02369 0.00000 -0.05320 -0.05324 -0.19279 D34 3.01364 -0.00177 0.00000 -0.01478 -0.01465 2.99898 D35 -2.59157 -0.03112 0.00000 -0.04342 -0.04384 -2.63540 D36 0.56161 -0.00919 0.00000 -0.00500 -0.00525 0.55637 D37 -1.88990 0.05872 0.00000 0.10378 0.10406 -1.78584 D38 -0.06178 0.03056 0.00000 0.06891 0.06896 0.00718 D39 2.68898 0.02180 0.00000 0.06675 0.06714 2.75612 D40 1.24013 0.03684 0.00000 0.06543 0.06544 1.30557 D41 3.06826 0.00868 0.00000 0.03056 0.03034 3.09859 D42 -0.46417 -0.00008 0.00000 0.02840 0.02852 -0.43565 Item Value Threshold Converged? Maximum Force 0.091467 0.000450 NO RMS Force 0.030654 0.000300 NO Maximum Displacement 0.285194 0.001800 NO RMS Displacement 0.072318 0.001200 NO Predicted change in Energy=-1.019596D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222797 1.554175 1.047635 2 6 0 0.956481 1.606177 0.444648 3 6 0 -0.209275 0.983643 0.865509 4 6 0 0.391844 -0.717658 -1.021033 5 6 0 1.480751 0.122376 -1.200714 6 6 0 2.797854 -0.073365 -0.757116 7 1 0 2.961797 2.330053 0.862425 8 1 0 0.892232 2.160491 -0.477107 9 1 0 1.282911 1.054782 -1.703207 10 1 0 3.047064 -0.978412 -0.207706 11 1 0 3.629714 0.439700 -1.233754 12 1 0 2.356793 0.975206 1.958628 13 1 0 -1.175147 1.430875 0.641413 14 1 0 -0.223398 0.529160 1.854461 15 1 0 0.571950 -1.721853 -0.641647 16 1 0 -0.411953 -0.729135 -1.753783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403515 0.000000 3 C 2.504726 1.386961 0.000000 4 C 3.576731 2.804861 2.610519 0.000000 5 C 2.766904 2.276783 2.804861 1.386961 0.000000 6 C 2.497340 2.766904 3.576731 2.504726 1.403515 7 H 1.087387 2.172516 3.445073 4.409151 3.365097 8 H 2.112548 1.077508 2.097834 2.971529 2.241400 9 H 2.949562 2.241400 2.971529 2.097834 1.077508 10 H 2.944367 3.387655 3.950341 2.789209 2.156649 11 H 2.902793 3.365097 4.409151 3.445073 2.172516 12 H 1.087689 2.156649 2.789209 3.950341 3.387655 13 H 3.424360 2.147855 1.087724 3.136141 3.487032 14 H 2.772273 2.130646 1.088476 3.193985 3.521887 15 H 4.038729 3.521887 3.193985 1.088476 2.130646 16 H 4.472511 3.487032 3.136141 1.087724 2.147855 6 7 8 9 10 6 C 0.000000 7 H 2.902793 0.000000 8 H 2.949562 2.471072 0.000000 9 H 2.112548 3.320759 1.696627 0.000000 10 H 1.087689 3.478275 3.816882 3.079390 0.000000 11 H 1.087387 2.900606 3.320759 2.471072 1.844804 12 H 2.944367 1.844804 3.079390 3.816882 2.997683 13 H 4.472511 4.239301 2.461195 3.417709 4.934848 14 H 4.038729 3.791151 3.056481 3.899006 4.149847 15 H 2.772273 4.938780 3.899006 3.056481 2.620534 16 H 3.424360 5.252177 3.417709 2.461195 3.797011 11 12 13 14 15 11 H 0.000000 12 H 3.478275 0.000000 13 H 5.252177 3.797011 0.000000 14 H 4.938780 2.620534 1.786169 0.000000 15 H 3.791151 4.149847 3.826001 3.454011 0.000000 16 H 4.239301 4.934848 3.314373 3.826001 1.786169 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715858 1.045629 1.248670 2 6 0 -0.373805 0.167946 1.138392 3 6 0 -0.373805 -1.208940 1.305259 4 6 0 -0.373805 -1.208940 -1.305259 5 6 0 -0.373805 0.167946 -1.138392 6 6 0 0.715858 1.045629 -1.248670 7 1 0 0.562937 2.103160 1.450303 8 1 0 -1.312310 0.610762 0.848313 9 1 0 -1.312310 0.610762 -0.848313 10 1 0 1.697338 0.649172 -1.498841 11 1 0 0.562937 2.103160 -1.450303 12 1 0 1.697338 0.649172 1.498841 13 1 0 -1.270947 -1.713349 1.657187 14 1 0 0.513499 -1.677556 1.727006 15 1 0 0.513499 -1.677556 -1.727006 16 1 0 -1.270947 -1.713349 -1.657187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265360 3.4193924 2.1843295 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9324069829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.510135733 A.U. after 13 cycles Convg = 0.3108D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020022218 -0.015248639 -0.013019730 2 6 -0.013842794 0.042605349 0.058692827 3 6 0.019460346 0.021544595 0.017717596 4 6 0.029759631 -0.007604674 -0.014605516 5 6 0.019946450 -0.053025729 -0.047350795 6 6 -0.026808755 0.003958771 0.008279030 7 1 -0.005913995 -0.012294240 -0.006200647 8 1 -0.003533353 0.012391907 0.017175341 9 1 0.006276819 -0.015373062 -0.013612744 10 1 -0.002461293 0.008460910 -0.004778723 11 1 -0.011040447 0.002214760 0.009888128 12 1 -0.001251291 0.005036336 -0.008576173 13 1 0.008490136 -0.013497491 -0.017149518 14 1 0.004840365 -0.007218162 -0.011692116 15 1 -0.001730684 0.011379368 0.008930358 16 1 -0.002168917 0.016670002 0.016302684 ------------------------------------------------------------------- Cartesian Forces: Max 0.058692827 RMS 0.019319781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037312102 RMS 0.013782454 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18105 0.00660 0.01803 0.01848 0.02000 Eigenvalues --- 0.02507 0.03148 0.04193 0.04786 0.05189 Eigenvalues --- 0.05481 0.05590 0.05940 0.06798 0.07367 Eigenvalues --- 0.07714 0.07936 0.07946 0.08260 0.08313 Eigenvalues --- 0.08406 0.10196 0.12184 0.15366 0.15971 Eigenvalues --- 0.15982 0.17761 0.32039 0.34347 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36915 0.38493 0.39942 Eigenvalues --- 0.40868 0.528641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.58062 -0.57714 -0.17005 0.17005 -0.16960 D42 D17 D35 D20 D36 1 0.16960 -0.16582 0.16582 -0.16581 0.16581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05479 -0.05479 -0.01047 -0.18105 2 R2 -0.58062 0.58062 0.00000 0.00660 3 R3 0.00420 -0.00420 0.00000 0.01803 4 R4 0.00311 -0.00311 0.00000 0.01848 5 R5 -0.05408 0.05408 0.00119 0.02000 6 R6 0.00025 -0.00025 -0.02013 0.02507 7 R7 0.57714 -0.57714 0.00000 0.03148 8 R8 -0.00400 0.00400 0.00000 0.04193 9 R9 -0.00293 0.00293 0.01075 0.04786 10 R10 -0.05408 0.05408 0.00000 0.05189 11 R11 -0.00293 0.00293 0.00000 0.05481 12 R12 -0.00400 0.00400 0.00335 0.05590 13 R13 0.05479 -0.05479 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00160 0.06798 15 R15 0.00311 -0.00311 0.00000 0.07367 16 R16 0.00420 -0.00420 -0.00374 0.07714 17 A1 0.11187 -0.11187 0.00000 0.07936 18 A2 -0.02320 0.02320 0.00077 0.07946 19 A3 -0.01379 0.01379 0.00390 0.08260 20 A4 0.04220 -0.04220 0.00000 0.08313 21 A5 -0.00035 0.00035 0.01119 0.08406 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00054 0.00054 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01978 0.15366 25 A9 0.00964 -0.00964 0.00108 0.15971 26 A10 -0.11296 0.11296 0.00000 0.15982 27 A11 0.03880 -0.03880 0.00000 0.17761 28 A12 0.03033 -0.03033 0.00641 0.32039 29 A13 -0.04405 0.04405 -0.01262 0.34347 30 A14 -0.00023 0.00023 -0.00028 0.34433 31 A15 0.03383 -0.03383 0.00000 0.34436 32 A16 -0.11296 0.11296 0.00000 0.34436 33 A17 -0.00023 0.00023 0.00006 0.34439 34 A18 -0.04405 0.04405 -0.00075 0.34440 35 A19 0.03033 -0.03033 0.00000 0.34441 36 A20 0.03880 -0.03880 0.00000 0.34441 37 A21 0.03383 -0.03383 0.00000 0.34598 38 A22 -0.00054 0.00054 0.00362 0.36915 39 A23 0.00964 -0.00964 0.00000 0.38493 40 A24 -0.00909 0.00909 -0.01019 0.39942 41 A25 0.11187 -0.11187 0.00000 0.40868 42 A26 -0.00035 0.00035 -0.05239 0.52864 43 A27 0.04220 -0.04220 0.000001000.00000 44 A28 -0.01379 0.01379 0.000001000.00000 45 A29 -0.02320 0.02320 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05497 -0.05497 0.000001000.00000 48 D2 0.05452 -0.05452 0.000001000.00000 49 D3 0.17005 -0.17005 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00659 0.00659 0.000001000.00000 52 D6 -0.00704 0.00704 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01116 0.01116 0.000001000.00000 55 D9 -0.00345 0.00345 0.000001000.00000 56 D10 0.00345 -0.00345 0.000001000.00000 57 D11 -0.00771 0.00771 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01116 -0.01116 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00771 -0.00771 0.000001000.00000 62 D16 0.05320 -0.05320 0.000001000.00000 63 D17 0.16582 -0.16582 0.000001000.00000 64 D18 -0.00446 0.00446 0.000001000.00000 65 D19 0.05319 -0.05319 0.000001000.00000 66 D20 0.16581 -0.16581 0.000001000.00000 67 D21 -0.00447 0.00447 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01348 0.01348 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.00210 -0.00210 0.000001000.00000 72 D26 -0.01138 0.01138 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01348 -0.01348 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01138 -0.01138 0.000001000.00000 77 D31 -0.05320 0.05320 0.000001000.00000 78 D32 -0.05319 0.05319 0.000001000.00000 79 D33 0.00446 -0.00446 0.000001000.00000 80 D34 0.00447 -0.00447 0.000001000.00000 81 D35 -0.16582 0.16582 0.000001000.00000 82 D36 -0.16581 0.16581 0.000001000.00000 83 D37 -0.05497 0.05497 0.000001000.00000 84 D38 0.00659 -0.00659 0.000001000.00000 85 D39 -0.17005 0.17005 0.000001000.00000 86 D40 -0.05452 0.05452 0.000001000.00000 87 D41 0.00704 -0.00704 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.039048130D-04 Lambda=-2.04581003D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06524597 RMS(Int)= 0.00390280 Iteration 2 RMS(Cart)= 0.00399769 RMS(Int)= 0.00155642 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00155633 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155633 ClnCor: largest displacement from symmetrization is 3.36D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R2 4.71929 0.02131 0.00000 0.00515 0.00505 4.72434 R3 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 R4 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R5 2.62098 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R6 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R7 4.93317 0.02982 0.00000 -0.09009 -0.08999 4.84317 R8 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R9 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R10 2.62098 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R11 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R12 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R13 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R14 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R15 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R16 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 A1 1.49214 0.01489 0.00000 0.03539 0.03952 1.53166 A2 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A3 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A4 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A5 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A6 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 A7 2.22856 0.00529 0.00000 -0.06463 -0.06645 2.16211 A8 2.02682 -0.00356 0.00000 0.02767 0.02657 2.05339 A9 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A10 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A11 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A12 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A13 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904 A14 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A15 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A16 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A17 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A18 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904 A19 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A20 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A21 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A22 2.22856 0.00529 0.00000 -0.06463 -0.06645 2.16211 A23 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A24 2.02682 -0.00356 0.00000 0.02767 0.02657 2.05339 A25 1.49214 0.01489 0.00000 0.03539 0.03952 1.53166 A26 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A27 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A28 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A29 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A30 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 D1 1.78584 -0.02747 0.00000 -0.11425 -0.11333 1.67251 D2 -1.30557 -0.01406 0.00000 -0.01485 -0.01502 -1.32059 D3 -2.75612 -0.01544 0.00000 -0.15336 -0.15210 -2.90823 D4 0.43565 -0.00203 0.00000 -0.05396 -0.05379 0.38186 D5 -0.00718 -0.01482 0.00000 -0.11067 -0.11067 -0.11785 D6 -3.09859 -0.00141 0.00000 -0.01127 -0.01236 -3.11095 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07963 -0.00151 0.00000 -0.01259 -0.01259 -2.09222 D9 2.10525 0.00021 0.00000 0.00412 0.00369 2.10894 D10 -2.10525 -0.00021 0.00000 -0.00412 -0.00369 -2.10894 D11 2.09830 -0.00172 0.00000 -0.01671 -0.01628 2.08202 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07963 0.00151 0.00000 0.01259 0.01259 2.09222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09830 0.00172 0.00000 0.01671 0.01628 -2.08202 D16 -1.76567 0.02836 0.00000 0.10742 0.10554 -1.66013 D17 2.63540 0.02261 0.00000 0.15463 0.15368 2.78908 D18 0.19279 0.00832 0.00000 0.05375 0.05323 0.24601 D19 1.32575 0.01491 0.00000 0.00789 0.00682 1.33257 D20 -0.55637 0.00916 0.00000 0.05510 0.05496 -0.50141 D21 -2.99898 -0.00512 0.00000 -0.04578 -0.04549 -3.04448 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05670 0.00175 0.00000 0.03517 0.03371 2.09041 D24 -2.08299 -0.00214 0.00000 -0.02395 -0.02251 -2.10549 D25 2.08299 0.00214 0.00000 0.02395 0.02251 2.10549 D26 -2.14350 0.00389 0.00000 0.05911 0.05621 -2.08729 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05670 -0.00175 0.00000 -0.03517 -0.03371 -2.09041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14350 -0.00389 0.00000 -0.05911 -0.05621 2.08729 D31 1.76567 -0.02836 0.00000 -0.10742 -0.10554 1.66013 D32 -1.32575 -0.01491 0.00000 -0.00789 -0.00682 -1.33257 D33 -0.19279 -0.00832 0.00000 -0.05375 -0.05323 -0.24601 D34 2.99898 0.00512 0.00000 0.04578 0.04549 3.04448 D35 -2.63540 -0.02261 0.00000 -0.15463 -0.15368 -2.78908 D36 0.55637 -0.00916 0.00000 -0.05510 -0.05496 0.50141 D37 -1.78584 0.02747 0.00000 0.11425 0.11333 -1.67251 D38 0.00718 0.01482 0.00000 0.11067 0.11067 0.11785 D39 2.75612 0.01544 0.00000 0.15336 0.15210 2.90823 D40 1.30557 0.01406 0.00000 0.01485 0.01502 1.32059 D41 3.09859 0.00141 0.00000 0.01127 0.01236 3.11095 D42 -0.43565 0.00203 0.00000 0.05396 0.05379 -0.38186 Item Value Threshold Converged? Maximum Force 0.037312 0.000450 NO RMS Force 0.013782 0.000300 NO Maximum Displacement 0.201540 0.001800 NO RMS Displacement 0.066973 0.001200 NO Predicted change in Energy=-3.175740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192877 1.547938 1.045575 2 6 0 0.945460 1.678734 0.455097 3 6 0 -0.166115 0.977766 0.851614 4 6 0 0.424039 -0.692500 -1.000514 5 6 0 1.496153 0.120149 -1.273191 6 6 0 2.768549 -0.081343 -0.761107 7 1 0 2.975051 2.262153 0.848519 8 1 0 0.877858 2.267141 -0.453139 9 1 0 1.310048 1.043948 -1.809516 10 1 0 2.981937 -0.976863 -0.196991 11 1 0 3.616554 0.446555 -1.164766 12 1 0 2.302605 0.945800 1.935016 13 1 0 -1.155180 1.330436 0.600010 14 1 0 -0.153781 0.456521 1.800383 15 1 0 0.594386 -1.660956 -0.547650 16 1 0 -0.438028 -0.699264 -1.650689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386297 0.000000 3 C 2.434658 1.372654 0.000000 4 C 3.512098 2.830801 2.562898 0.000000 5 C 2.810815 2.391534 2.830801 1.372654 0.000000 6 C 2.500011 2.810815 3.512098 2.434658 1.386297 7 H 1.077372 2.148115 3.393609 4.319323 3.358120 8 H 2.119592 1.084290 2.110627 3.043854 2.379990 9 H 3.030666 2.379990 3.043854 2.110627 1.084290 10 H 2.922534 3.409495 3.851023 2.696174 2.137567 11 H 2.850528 3.358120 4.319323 3.393609 2.148115 12 H 1.079683 2.137567 2.696174 3.851023 3.409495 13 H 3.384571 2.134244 1.079783 3.024547 3.464570 14 H 2.695872 2.124131 1.082595 3.082069 3.504610 15 H 3.923078 3.504610 3.082069 1.082595 2.124131 16 H 4.386504 3.464570 3.024547 1.079783 2.134244 6 7 8 9 10 6 C 0.000000 7 H 2.850528 0.000000 8 H 3.030666 2.468310 0.000000 9 H 2.119592 3.364729 1.876899 0.000000 10 H 1.079683 3.403580 3.875090 3.078819 0.000000 11 H 1.077372 2.785900 3.364729 2.468310 1.834515 12 H 2.922534 1.834515 3.078819 3.875090 2.950183 13 H 4.386504 4.241304 2.473819 3.459081 4.803601 14 H 3.923078 3.735765 3.069362 3.939446 3.984573 15 H 2.695872 4.796628 3.939446 3.069362 2.508256 16 H 3.384571 5.163829 3.459081 2.473819 3.726454 11 12 13 14 15 11 H 0.000000 12 H 3.403580 0.000000 13 H 5.163829 3.726454 0.000000 14 H 4.796628 2.508256 1.790928 0.000000 15 H 3.735765 3.984573 3.650553 3.249111 0.000000 16 H 4.241304 4.803601 3.114424 3.650553 1.790928 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749794 0.981324 1.250006 2 6 0 -0.396534 0.203628 1.195767 3 6 0 -0.396534 -1.166349 1.281449 4 6 0 -0.396534 -1.166349 -1.281449 5 6 0 -0.396534 0.203628 -1.195767 6 6 0 0.749794 0.981324 -1.250006 7 1 0 0.687948 2.047378 1.392950 8 1 0 -1.327355 0.696625 0.938449 9 1 0 -1.327355 0.696625 -0.938449 10 1 0 1.699121 0.518907 -1.475092 11 1 0 0.687948 2.047378 -1.392950 12 1 0 1.699121 0.518907 1.475092 13 1 0 -1.294795 -1.698340 1.557212 14 1 0 0.494730 -1.676190 1.624555 15 1 0 0.494730 -1.676190 -1.624555 16 1 0 -1.294795 -1.698340 -1.557212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551775 3.3826593 2.2258733 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1093545489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.544334761 A.U. after 12 cycles Convg = 0.8477D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009422932 -0.007934606 -0.016575295 2 6 -0.001069651 0.026104434 0.038694992 3 6 -0.000053584 0.007737894 0.005971549 4 6 0.004261941 -0.004475999 -0.007572223 5 6 0.019756942 -0.032839460 -0.026666855 6 6 -0.016321632 0.011590250 0.005075475 7 1 -0.001297936 -0.006058236 -0.003822203 8 1 -0.002566607 0.005621570 0.016594471 9 1 0.004915701 -0.015555027 -0.006887886 10 1 -0.000833581 0.004289294 -0.001807279 11 1 -0.004250675 0.002298673 0.005444626 12 1 -0.000059301 0.002097912 -0.004237264 13 1 0.004770762 -0.008598548 -0.012871745 14 1 0.004772181 -0.005025722 -0.008291473 15 1 -0.000001821 0.008485766 0.006691179 16 1 -0.002599807 0.012261804 0.010259931 ------------------------------------------------------------------- Cartesian Forces: Max 0.038694992 RMS 0.012024270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020306303 RMS 0.008768651 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23432 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02126 0.03355 0.04290 0.05178 0.05627 Eigenvalues --- 0.05678 0.05727 0.06156 0.07312 0.07326 Eigenvalues --- 0.07781 0.07858 0.08095 0.08096 0.08187 Eigenvalues --- 0.08351 0.10079 0.12374 0.15595 0.15806 Eigenvalues --- 0.15906 0.17469 0.32041 0.34413 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34598 0.38581 0.39288 0.40708 Eigenvalues --- 0.41661 0.523531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58896 -0.53532 -0.17136 -0.17136 0.16937 R13 D17 D35 D20 D36 1 0.16937 0.14800 -0.14800 0.14070 -0.14070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.16937 -0.00097 -0.23432 2 R2 -0.57691 -0.53532 0.00000 0.00627 3 R3 0.00400 -0.00498 -0.03687 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05456 -0.17136 0.00000 0.01905 6 R6 -0.00004 0.02143 0.01008 0.02126 7 R7 0.57778 0.58896 0.00000 0.03355 8 R8 -0.00417 -0.00591 0.00000 0.04290 9 R9 -0.00307 -0.00217 -0.01760 0.05178 10 R10 -0.05456 -0.17136 0.00000 0.05627 11 R11 -0.00307 -0.00217 0.00000 0.05678 12 R12 -0.00417 -0.00591 0.00118 0.05727 13 R13 0.05409 0.16937 -0.00165 0.06156 14 R14 -0.00004 0.02143 0.00366 0.07312 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00498 0.01041 0.07781 17 A1 0.11240 0.10644 0.00000 0.07858 18 A2 -0.02022 -0.01581 0.00000 0.08095 19 A3 -0.01256 -0.02280 -0.00015 0.08096 20 A4 0.03846 0.00168 -0.00358 0.08187 21 A5 0.00035 0.02215 -0.00763 0.08351 22 A6 -0.01931 -0.00651 0.00000 0.10079 23 A7 -0.00005 -0.05113 0.00000 0.12374 24 A8 -0.00946 0.03260 -0.02089 0.15595 25 A9 0.00944 0.01724 0.00000 0.15806 26 A10 -0.11149 -0.11620 0.00610 0.15906 27 A11 0.03413 0.03129 0.00000 0.17469 28 A12 0.02483 0.03241 0.00983 0.32041 29 A13 -0.03950 -0.02217 -0.00938 0.34413 30 A14 -0.00199 0.00875 0.00132 0.34436 31 A15 0.02826 0.01154 0.00000 0.34436 32 A16 -0.11149 -0.11620 0.00000 0.34436 33 A17 -0.00199 0.00875 0.00048 0.34441 34 A18 -0.03950 -0.02217 0.00000 0.34441 35 A19 0.02483 0.03241 0.00000 0.34441 36 A20 0.03413 0.03129 -0.00709 0.34466 37 A21 0.02826 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05113 0.00000 0.38581 39 A23 0.00944 0.01724 0.01268 0.39288 40 A24 -0.00946 0.03260 0.00000 0.40708 41 A25 0.11240 0.10644 -0.01170 0.41661 42 A26 0.00035 0.02215 -0.06156 0.52353 43 A27 0.03846 0.00168 0.000001000.00000 44 A28 -0.01256 -0.02280 0.000001000.00000 45 A29 -0.02022 -0.01581 0.000001000.00000 46 A30 -0.01931 -0.00651 0.000001000.00000 47 D1 0.05851 0.06275 0.000001000.00000 48 D2 0.05826 0.07121 0.000001000.00000 49 D3 0.16967 0.12766 0.000001000.00000 50 D4 0.16943 0.13613 0.000001000.00000 51 D5 -0.00542 -0.02203 0.000001000.00000 52 D6 -0.00567 -0.01356 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01225 -0.00210 0.000001000.00000 55 D9 -0.00420 -0.00180 0.000001000.00000 56 D10 0.00420 0.00180 0.000001000.00000 57 D11 -0.00805 -0.00031 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01225 0.00210 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00805 0.00031 0.000001000.00000 62 D16 0.06032 0.05617 0.000001000.00000 63 D17 0.16926 0.14800 0.000001000.00000 64 D18 -0.00266 0.00387 0.000001000.00000 65 D19 0.05906 0.04887 0.000001000.00000 66 D20 0.16801 0.14070 0.000001000.00000 67 D21 -0.00391 -0.00343 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01282 -0.00515 0.000001000.00000 70 D24 -0.00201 0.00076 0.000001000.00000 71 D25 0.00201 -0.00076 0.000001000.00000 72 D26 -0.01081 -0.00591 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01282 0.00515 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01081 0.00591 0.000001000.00000 77 D31 -0.06032 -0.05617 0.000001000.00000 78 D32 -0.05906 -0.04887 0.000001000.00000 79 D33 0.00266 -0.00387 0.000001000.00000 80 D34 0.00391 0.00343 0.000001000.00000 81 D35 -0.16926 -0.14800 0.000001000.00000 82 D36 -0.16801 -0.14070 0.000001000.00000 83 D37 -0.05851 -0.06275 0.000001000.00000 84 D38 0.00542 0.02203 0.000001000.00000 85 D39 -0.16967 -0.12766 0.000001000.00000 86 D40 -0.05826 -0.07121 0.000001000.00000 87 D41 0.00567 0.01356 0.000001000.00000 88 D42 -0.16943 -0.13613 0.000001000.00000 RFO step: Lambda0=4.033914225D-06 Lambda=-4.23429299D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394698 RMS(Int)= 0.00369893 Iteration 2 RMS(Cart)= 0.00420717 RMS(Int)= 0.00144556 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144547 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144547 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R2 4.72434 0.00986 0.00000 -0.11079 -0.11052 4.61381 R3 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 R5 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R6 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R7 4.84317 0.01154 0.00000 -0.13846 -0.13873 4.70444 R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R10 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R11 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R12 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R13 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R14 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 R16 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 A1 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A2 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A3 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A4 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A5 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73190 A6 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 A7 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A8 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A9 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A10 1.50833 0.01117 0.00000 0.06601 0.06823 1.57657 A11 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A12 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A13 1.82904 -0.00209 0.00000 -0.06534 -0.06757 1.76148 A14 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79339 A15 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A16 1.50833 0.01117 0.00000 0.06601 0.06823 1.57657 A17 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79339 A18 1.82904 -0.00209 0.00000 -0.06534 -0.06757 1.76148 A19 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A20 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A21 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A22 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A23 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A24 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A25 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A26 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73190 A27 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A28 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A29 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A30 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 D1 1.67251 -0.02031 0.00000 -0.12363 -0.12304 1.54947 D2 -1.32059 -0.01078 0.00000 -0.03685 -0.03676 -1.35736 D3 -2.90823 -0.01076 0.00000 -0.12064 -0.11980 -3.02803 D4 0.38186 -0.00124 0.00000 -0.03387 -0.03353 0.34833 D5 -0.11785 -0.01043 0.00000 -0.10198 -0.10199 -0.21984 D6 -3.11095 -0.00090 0.00000 -0.01521 -0.01572 -3.12667 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09222 -0.00053 0.00000 -0.00446 -0.00378 -2.09600 D9 2.10894 0.00085 0.00000 0.01394 0.01361 2.12256 D10 -2.10894 -0.00085 0.00000 -0.01394 -0.01361 -2.12256 D11 2.08202 -0.00137 0.00000 -0.01840 -0.01739 2.06463 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09222 0.00053 0.00000 0.00446 0.00378 2.09600 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08202 0.00137 0.00000 0.01840 0.01739 -2.06463 D16 -1.66013 0.02028 0.00000 0.12092 0.12023 -1.53990 D17 2.78908 0.01617 0.00000 0.15663 0.15619 2.94527 D18 0.24601 0.00557 0.00000 0.04521 0.04474 0.29075 D19 1.33257 0.01071 0.00000 0.03404 0.03393 1.36650 D20 -0.50141 0.00660 0.00000 0.06974 0.06989 -0.43152 D21 -3.04448 -0.00400 0.00000 -0.04167 -0.04156 -3.08604 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09041 0.00011 0.00000 0.01355 0.01130 2.10171 D24 -2.10549 -0.00191 0.00000 -0.02574 -0.02382 -2.12932 D25 2.10549 0.00191 0.00000 0.02574 0.02382 2.12932 D26 -2.08729 0.00202 0.00000 0.03929 0.03513 -2.05216 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09041 -0.00011 0.00000 -0.01355 -0.01130 -2.10171 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08729 -0.00202 0.00000 -0.03929 -0.03513 2.05216 D31 1.66013 -0.02028 0.00000 -0.12092 -0.12023 1.53990 D32 -1.33257 -0.01071 0.00000 -0.03404 -0.03393 -1.36650 D33 -0.24601 -0.00557 0.00000 -0.04521 -0.04474 -0.29075 D34 3.04448 0.00400 0.00000 0.04167 0.04156 3.08604 D35 -2.78908 -0.01617 0.00000 -0.15663 -0.15619 -2.94527 D36 0.50141 -0.00660 0.00000 -0.06974 -0.06989 0.43152 D37 -1.67251 0.02031 0.00000 0.12363 0.12304 -1.54947 D38 0.11785 0.01043 0.00000 0.10198 0.10199 0.21984 D39 2.90823 0.01076 0.00000 0.12064 0.11980 3.02803 D40 1.32059 0.01078 0.00000 0.03685 0.03676 1.35736 D41 3.11095 0.00090 0.00000 0.01521 0.01572 3.12667 D42 -0.38186 0.00124 0.00000 0.03387 0.03353 -0.34833 Item Value Threshold Converged? Maximum Force 0.020306 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.221015 0.001800 NO RMS Displacement 0.074657 0.001200 NO Predicted change in Energy=-2.508009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189654 1.529968 1.020289 2 6 0 0.935287 1.735989 0.478960 3 6 0 -0.145309 0.960630 0.822903 4 6 0 0.427939 -0.661791 -0.976171 5 6 0 1.512185 0.103237 -1.331569 6 6 0 2.751859 -0.061198 -0.744127 7 1 0 3.000373 2.206248 0.821769 8 1 0 0.852807 2.374483 -0.385263 9 1 0 1.342461 0.988654 -1.921984 10 1 0 2.938457 -0.930375 -0.139484 11 1 0 3.613509 0.470935 -1.102489 12 1 0 2.296828 0.885581 1.874197 13 1 0 -1.144887 1.237250 0.537089 14 1 0 -0.101861 0.354881 1.711913 15 1 0 0.580849 -1.577341 -0.430694 16 1 0 -0.477736 -0.650935 -1.556687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381636 0.000000 3 C 2.411464 1.373741 0.000000 4 C 3.448666 2.850291 2.489484 0.000000 5 C 2.832977 2.505335 2.850291 1.373741 0.000000 6 C 2.441525 2.832977 3.448666 2.411464 1.381636 7 H 1.074257 2.145517 3.383323 4.251546 3.357710 8 H 2.115642 1.077664 2.110659 3.122282 2.547319 9 H 3.109296 2.547319 3.122282 2.110659 1.077664 10 H 2.821181 3.391852 3.743221 2.659865 2.126893 11 H 2.766785 3.357710 4.251546 3.383323 2.145517 12 H 1.075119 2.126893 2.659865 3.743221 3.391852 13 H 3.382060 2.139916 1.075809 2.893112 3.440625 14 H 2.666499 2.122099 1.076642 2.922346 3.454164 15 H 3.788003 3.454164 2.922346 1.076642 2.122099 16 H 4.302571 3.440625 2.893112 1.075809 2.139916 6 7 8 9 10 6 C 0.000000 7 H 2.766785 0.000000 8 H 3.109296 2.469264 0.000000 9 H 2.115642 3.429196 2.126451 0.000000 10 H 1.075119 3.281195 3.915665 3.067113 0.000000 11 H 1.074257 2.662708 3.429196 2.469264 1.829410 12 H 2.821181 1.829410 3.067113 3.915665 2.786448 13 H 4.302571 4.266518 2.476856 3.506528 4.672264 14 H 3.788003 3.720721 3.064038 3.961431 3.784585 15 H 2.666499 4.662435 3.961431 3.064038 2.462049 16 H 3.382060 5.090952 3.506528 2.476856 3.709034 11 12 13 14 15 11 H 0.000000 12 H 3.281195 0.000000 13 H 5.090952 3.709034 0.000000 14 H 4.662435 2.462049 1.801858 0.000000 15 H 3.720721 3.784585 3.440449 2.964850 0.000000 16 H 4.266518 4.672264 2.897280 3.440449 1.801858 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762228 0.957396 1.220762 2 6 0 -0.407199 0.222317 1.252668 3 6 0 -0.407199 -1.151401 1.244742 4 6 0 -0.407199 -1.151401 -1.244742 5 6 0 -0.407199 0.222317 -1.252668 6 6 0 0.762228 0.957396 -1.220762 7 1 0 0.752173 2.025898 1.331354 8 1 0 -1.335817 0.735289 1.063226 9 1 0 -1.335817 0.735289 -1.063226 10 1 0 1.701329 0.463203 -1.393224 11 1 0 0.752173 2.025898 -1.331354 12 1 0 1.701329 0.463203 1.393224 13 1 0 -1.302991 -1.711176 1.448640 14 1 0 0.498331 -1.683079 1.482425 15 1 0 0.498331 -1.683079 -1.482425 16 1 0 -1.302991 -1.711176 -1.448640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803159 3.4233511 2.2638068 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9344651402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.569101249 A.U. after 13 cycles Convg = 0.1310D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004189692 -0.005738632 -0.017943626 2 6 -0.000162447 0.008603357 0.029825372 3 6 -0.000348943 0.002436129 -0.004264590 4 6 -0.001000090 0.004279020 -0.002221041 5 6 0.012363296 -0.026847281 -0.009485218 6 6 -0.011439671 0.014780422 0.004809592 7 1 -0.000982642 -0.002429061 -0.001650779 8 1 -0.002008224 0.005325163 0.008851267 9 1 0.002748850 -0.008138416 -0.006078260 10 1 0.000612955 0.001551206 -0.000192579 11 1 -0.002156889 0.000894319 0.002034458 12 1 0.000949432 0.000598900 -0.001248574 13 1 0.003342155 -0.003965457 -0.008021516 14 1 0.002926564 -0.003489450 -0.004060598 15 1 0.000217473 0.004177879 0.004441568 16 1 -0.000872128 0.007961903 0.005204523 ------------------------------------------------------------------- Cartesian Forces: Max 0.029825372 RMS 0.008195308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013853983 RMS 0.005599466 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23357 0.00607 0.01450 0.01759 0.01944 Eigenvalues --- 0.02306 0.03569 0.04488 0.05560 0.05718 Eigenvalues --- 0.05766 0.05971 0.06459 0.07316 0.07490 Eigenvalues --- 0.07735 0.07784 0.07872 0.07998 0.08431 Eigenvalues --- 0.08604 0.09661 0.12969 0.15515 0.15524 Eigenvalues --- 0.15727 0.17636 0.31960 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38602 0.39221 0.40633 Eigenvalues --- 0.41681 0.517991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59359 -0.53519 -0.17137 -0.17137 0.16903 R13 D17 D35 D20 D36 1 0.16903 0.14489 -0.14489 0.14080 -0.14080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.16903 -0.00184 -0.23357 2 R2 -0.57693 -0.53519 0.00000 0.00607 3 R3 0.00406 -0.00498 -0.02747 0.01450 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05434 -0.17137 0.00000 0.01944 6 R6 -0.00002 0.02153 0.01444 0.02306 7 R7 0.57697 0.59359 0.00000 0.03569 8 R8 -0.00412 -0.00587 0.00000 0.04488 9 R9 -0.00304 -0.00207 -0.01285 0.05560 10 R10 -0.05434 -0.17137 0.00764 0.05718 11 R11 -0.00304 -0.00207 0.00000 0.05766 12 R12 -0.00412 -0.00587 0.00000 0.05971 13 R13 0.05420 0.16903 0.00096 0.06459 14 R14 -0.00002 0.02153 0.00297 0.07316 15 R15 0.00298 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00498 0.00000 0.07735 17 A1 0.11080 0.10456 -0.00455 0.07784 18 A2 -0.02095 -0.01628 0.00000 0.07872 19 A3 -0.01088 -0.02113 -0.00086 0.07998 20 A4 0.03770 0.00144 -0.00146 0.08431 21 A5 0.00216 0.02394 0.00097 0.08604 22 A6 -0.01768 -0.00534 0.00000 0.09661 23 A7 -0.00004 -0.04956 0.00000 0.12969 24 A8 -0.00957 0.03089 0.00000 0.15515 25 A9 0.00956 0.01694 0.00723 0.15524 26 A10 -0.11023 -0.11039 0.00859 0.15727 27 A11 0.03028 0.02621 0.00000 0.17636 28 A12 0.01787 0.02542 0.00993 0.31960 29 A13 -0.03797 -0.02279 -0.00294 0.34422 30 A14 -0.00280 0.00854 0.00000 0.34436 31 A15 0.02309 0.00800 0.00000 0.34436 32 A16 -0.11023 -0.11039 -0.00081 0.34438 33 A17 -0.00280 0.00854 0.00000 0.34441 34 A18 -0.03797 -0.02279 0.00000 0.34441 35 A19 0.01787 0.02542 0.00017 0.34444 36 A20 0.03028 0.02621 -0.00312 0.34463 37 A21 0.02309 0.00800 0.00000 0.34598 38 A22 -0.00004 -0.04956 0.00000 0.38602 39 A23 0.00956 0.01694 0.00704 0.39221 40 A24 -0.00957 0.03089 0.00000 0.40633 41 A25 0.11080 0.10456 -0.00601 0.41681 42 A26 0.00216 0.02394 -0.03472 0.51799 43 A27 0.03770 0.00144 0.000001000.00000 44 A28 -0.01088 -0.02113 0.000001000.00000 45 A29 -0.02095 -0.01628 0.000001000.00000 46 A30 -0.01768 -0.00534 0.000001000.00000 47 D1 0.06057 0.06648 0.000001000.00000 48 D2 0.05960 0.07234 0.000001000.00000 49 D3 0.17086 0.13083 0.000001000.00000 50 D4 0.16989 0.13668 0.000001000.00000 51 D5 -0.00467 -0.01891 0.000001000.00000 52 D6 -0.00564 -0.01306 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01145 -0.00238 0.000001000.00000 55 D9 -0.00268 -0.00211 0.000001000.00000 56 D10 0.00268 0.00211 0.000001000.00000 57 D11 -0.00877 -0.00027 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01145 0.00238 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00877 0.00027 0.000001000.00000 62 D16 0.06159 0.05287 0.000001000.00000 63 D17 0.17081 0.14489 0.000001000.00000 64 D18 -0.00359 0.00194 0.000001000.00000 65 D19 0.06009 0.04878 0.000001000.00000 66 D20 0.16931 0.14080 0.000001000.00000 67 D21 -0.00508 -0.00216 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01121 -0.00185 0.000001000.00000 70 D24 -0.00076 0.00153 0.000001000.00000 71 D25 0.00076 -0.00153 0.000001000.00000 72 D26 -0.01045 -0.00338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01121 0.00185 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01045 0.00338 0.000001000.00000 77 D31 -0.06159 -0.05287 0.000001000.00000 78 D32 -0.06009 -0.04878 0.000001000.00000 79 D33 0.00359 -0.00194 0.000001000.00000 80 D34 0.00508 0.00216 0.000001000.00000 81 D35 -0.17081 -0.14489 0.000001000.00000 82 D36 -0.16931 -0.14080 0.000001000.00000 83 D37 -0.06057 -0.06648 0.000001000.00000 84 D38 0.00467 0.01891 0.000001000.00000 85 D39 -0.17086 -0.13083 0.000001000.00000 86 D40 -0.05960 -0.07234 0.000001000.00000 87 D41 0.00564 0.01306 0.000001000.00000 88 D42 -0.16989 -0.13668 0.000001000.00000 RFO step: Lambda0=1.455833764D-05 Lambda=-2.81665330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06562070 RMS(Int)= 0.00219276 Iteration 2 RMS(Cart)= 0.00300979 RMS(Int)= 0.00069335 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00069334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069334 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R2 4.61381 0.00122 0.00000 -0.15738 -0.15728 4.45653 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 R5 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R6 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R7 4.70444 0.00084 0.00000 -0.16648 -0.16658 4.53787 R8 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R13 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R14 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R15 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A2 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A3 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A5 1.73190 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A6 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 A7 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A8 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A9 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A10 1.57657 0.00752 0.00000 0.05840 0.05846 1.63502 A11 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A12 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A13 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A14 1.79339 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A15 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A16 1.57657 0.00752 0.00000 0.05840 0.05846 1.63502 A17 1.79339 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A18 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A19 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A20 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A21 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A22 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A23 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A24 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A25 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A26 1.73190 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A27 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A28 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A30 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 D1 1.54947 -0.01385 0.00000 -0.10426 -0.10428 1.44519 D2 -1.35736 -0.00788 0.00000 -0.04908 -0.04907 -1.40642 D3 -3.02803 -0.00618 0.00000 -0.07091 -0.07091 -3.09893 D4 0.34833 -0.00021 0.00000 -0.01572 -0.01569 0.33264 D5 -0.21984 -0.00686 0.00000 -0.07911 -0.07922 -0.29906 D6 -3.12667 -0.00089 0.00000 -0.02393 -0.02400 3.13252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09600 -0.00045 0.00000 -0.00549 -0.00466 -2.10067 D9 2.12256 0.00039 0.00000 0.00657 0.00702 2.12957 D10 -2.12256 -0.00039 0.00000 -0.00657 -0.00702 -2.12957 D11 2.06463 -0.00084 0.00000 -0.01206 -0.01168 2.05295 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09600 0.00045 0.00000 0.00549 0.00466 2.10067 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06463 0.00084 0.00000 0.01206 0.01168 -2.05295 D16 -1.53990 0.01375 0.00000 0.10317 0.10314 -1.43676 D17 2.94527 0.01005 0.00000 0.10876 0.10886 3.05412 D18 0.29075 0.00378 0.00000 0.03998 0.03987 0.33062 D19 1.36650 0.00775 0.00000 0.04817 0.04818 1.41468 D20 -0.43152 0.00405 0.00000 0.05377 0.05390 -0.37763 D21 -3.08604 -0.00223 0.00000 -0.01502 -0.01509 -3.10113 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10171 -0.00012 0.00000 0.00634 0.00477 2.10648 D24 -2.12932 -0.00056 0.00000 -0.00838 -0.00764 -2.13696 D25 2.12932 0.00056 0.00000 0.00838 0.00764 2.13696 D26 -2.05216 0.00044 0.00000 0.01472 0.01241 -2.03975 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10171 0.00012 0.00000 -0.00634 -0.00477 -2.10648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05216 -0.00044 0.00000 -0.01472 -0.01241 2.03975 D31 1.53990 -0.01375 0.00000 -0.10317 -0.10314 1.43676 D32 -1.36650 -0.00775 0.00000 -0.04817 -0.04818 -1.41468 D33 -0.29075 -0.00378 0.00000 -0.03998 -0.03987 -0.33062 D34 3.08604 0.00223 0.00000 0.01502 0.01509 3.10113 D35 -2.94527 -0.01005 0.00000 -0.10876 -0.10886 -3.05412 D36 0.43152 -0.00405 0.00000 -0.05377 -0.05390 0.37763 D37 -1.54947 0.01385 0.00000 0.10426 0.10428 -1.44519 D38 0.21984 0.00686 0.00000 0.07911 0.07922 0.29906 D39 3.02803 0.00618 0.00000 0.07091 0.07091 3.09893 D40 1.35736 0.00788 0.00000 0.04908 0.04907 1.40642 D41 3.12667 0.00089 0.00000 0.02393 0.02400 -3.13252 D42 -0.34833 0.00021 0.00000 0.01572 0.01569 -0.33264 Item Value Threshold Converged? Maximum Force 0.013854 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.196200 0.001800 NO RMS Displacement 0.065691 0.001200 NO Predicted change in Energy=-1.474755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195899 1.504634 0.987539 2 6 0 0.928599 1.758886 0.506051 3 6 0 -0.131644 0.935699 0.788752 4 6 0 0.421307 -0.629275 -0.946620 5 6 0 1.522096 0.079159 -1.356568 6 6 0 2.738939 -0.032289 -0.716728 7 1 0 3.009246 2.176160 0.792098 8 1 0 0.827660 2.453190 -0.311248 9 1 0 1.368237 0.923239 -2.007784 10 1 0 2.920457 -0.869594 -0.068387 11 1 0 3.602536 0.497017 -1.069874 12 1 0 2.322641 0.822360 1.807791 13 1 0 -1.128339 1.183705 0.476429 14 1 0 -0.073516 0.258914 1.622115 15 1 0 0.547499 -1.498697 -0.326869 16 1 0 -0.499202 -0.596891 -1.498044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379320 0.000000 3 C 2.404301 1.371741 0.000000 4 C 3.382857 2.840936 2.401336 0.000000 5 C 2.825036 2.577416 2.840936 1.371741 0.000000 6 C 2.358294 2.825036 3.382857 2.404301 1.379320 7 H 1.072695 2.141268 3.376972 4.194166 3.350491 8 H 2.111560 1.077138 2.105480 3.173392 2.685323 9 H 3.161488 2.685323 3.173392 2.105480 1.077138 10 H 2.697577 3.347594 3.648163 2.659849 2.124843 11 H 2.688283 3.350491 4.194166 3.376972 2.141268 12 H 1.074418 2.124843 2.659849 3.648163 3.347594 13 H 3.378578 2.136049 1.073525 2.777295 3.406568 14 H 2.665475 2.121262 1.075133 2.762631 3.383910 15 H 3.669454 3.383910 2.762631 1.075133 2.121262 16 H 4.225885 3.406568 2.777295 1.073525 2.136049 6 7 8 9 10 6 C 0.000000 7 H 2.688283 0.000000 8 H 3.161488 2.460372 0.000000 9 H 2.111560 3.478802 2.347597 0.000000 10 H 1.074418 3.166217 3.934422 3.063478 0.000000 11 H 1.072695 2.576520 3.478802 2.460372 1.826426 12 H 2.697577 1.826426 3.063478 3.934422 2.596177 13 H 4.225885 4.266640 2.461292 3.531579 4.572266 14 H 3.669454 3.724001 3.060206 3.961837 3.618730 15 H 2.665475 4.562550 3.961837 3.060206 2.468505 16 H 3.378578 5.024318 3.531579 2.461292 3.716498 11 12 13 14 15 11 H 0.000000 12 H 3.166217 0.000000 13 H 5.024318 3.716498 0.000000 14 H 4.562550 2.468505 1.811212 0.000000 15 H 3.724001 3.618730 3.263281 2.696924 0.000000 16 H 4.266640 4.572266 2.732193 3.263281 1.811212 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756265 0.957143 1.179147 2 6 0 -0.404958 0.220881 1.288708 3 6 0 -0.404958 -1.148031 1.200668 4 6 0 -0.404958 -1.148031 -1.200668 5 6 0 -0.404958 0.220881 -1.288708 6 6 0 0.756265 0.957143 -1.179147 7 1 0 0.749545 2.024253 1.288260 8 1 0 -1.343718 0.736393 1.173798 9 1 0 -1.343718 0.736393 -1.173798 10 1 0 1.705447 0.467980 -1.298088 11 1 0 0.749545 2.024253 -1.288260 12 1 0 1.705447 0.467980 1.298088 13 1 0 -1.300154 -1.716989 1.366097 14 1 0 0.510794 -1.691598 1.348462 15 1 0 0.510794 -1.691598 -1.348462 16 1 0 -1.300154 -1.716989 -1.366097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941643 3.5246916 2.3117465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2764923214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.583972774 A.U. after 12 cycles Convg = 0.5948D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027784 -0.006781402 -0.016447355 2 6 -0.000941370 0.004181612 0.020965814 3 6 -0.000010992 -0.001032008 -0.006873112 4 6 -0.002607045 0.006315401 0.001274302 5 6 0.007391254 -0.019401569 -0.005185160 6 6 -0.007534111 0.014463172 0.007110379 7 1 -0.000613513 -0.000310639 0.000000631 8 1 -0.001451849 0.004253697 0.006631439 9 1 0.002185846 -0.006041789 -0.004785045 10 1 0.000929714 0.000551394 -0.000550962 11 1 -0.000641475 -0.000231498 0.000088389 12 1 0.000813245 0.000881027 -0.000185438 13 1 0.001628521 -0.001595554 -0.004267703 14 1 0.001334466 -0.001664850 -0.002117574 15 1 -0.000011492 0.002144511 0.002106558 16 1 -0.000443418 0.004268495 0.002234838 ------------------------------------------------------------------- Cartesian Forces: Max 0.020965814 RMS 0.006195820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010118672 RMS 0.003800362 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23314 0.00599 0.01389 0.01690 0.01963 Eigenvalues --- 0.02307 0.03713 0.04735 0.05512 0.05782 Eigenvalues --- 0.05892 0.06097 0.06580 0.07156 0.07444 Eigenvalues --- 0.07737 0.07893 0.07898 0.07943 0.08682 Eigenvalues --- 0.08854 0.09234 0.13634 0.15303 0.15341 Eigenvalues --- 0.15692 0.17997 0.31796 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34464 0.34598 0.38559 0.39119 0.40598 Eigenvalues --- 0.41675 0.514941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59493 -0.53998 -0.17104 -0.17104 0.16875 R13 D35 D17 D36 D20 1 0.16875 -0.14378 0.14378 -0.14053 0.14053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.16875 -0.00021 -0.23314 2 R2 -0.57737 -0.53998 0.00000 0.00599 3 R3 0.00422 -0.00500 -0.02273 0.01389 4 R4 0.00312 -0.00470 0.00000 0.01690 5 R5 -0.05393 -0.17104 0.00000 0.01963 6 R6 0.00009 0.02157 0.00960 0.02307 7 R7 0.57828 0.59493 0.00000 0.03713 8 R8 -0.00398 -0.00588 0.00000 0.04735 9 R9 -0.00290 -0.00209 -0.00366 0.05512 10 R10 -0.05393 -0.17104 0.00000 0.05782 11 R11 -0.00290 -0.00209 0.00928 0.05892 12 R12 -0.00398 -0.00588 0.00000 0.06097 13 R13 0.05444 0.16875 0.00086 0.06580 14 R14 0.00009 0.02157 -0.00220 0.07156 15 R15 0.00312 -0.00470 0.00000 0.07444 16 R16 0.00422 -0.00500 0.00000 0.07737 17 A1 0.10924 0.10492 -0.00080 0.07893 18 A2 -0.02426 -0.01861 0.00000 0.07898 19 A3 -0.00981 -0.02013 -0.00058 0.07943 20 A4 0.03913 0.00230 -0.00062 0.08682 21 A5 0.00290 0.02289 0.00042 0.08854 22 A6 -0.01694 -0.00514 0.00000 0.09234 23 A7 0.00019 -0.04816 0.00000 0.13634 24 A8 -0.00925 0.02985 0.00000 0.15303 25 A9 0.00926 0.01614 0.00278 0.15341 26 A10 -0.11063 -0.10455 -0.00692 0.15692 27 A11 0.02916 0.02397 0.00000 0.17997 28 A12 0.01269 0.02083 0.00759 0.31796 29 A13 -0.03817 -0.02623 -0.00094 0.34424 30 A14 -0.00119 0.00741 0.00000 0.34436 31 A15 0.01949 0.00609 0.00000 0.34436 32 A16 -0.11063 -0.10455 -0.00031 0.34438 33 A17 -0.00119 0.00741 0.00000 0.34441 34 A18 -0.03817 -0.02623 0.00000 0.34441 35 A19 0.01269 0.02083 -0.00013 0.34444 36 A20 0.02916 0.02397 -0.00124 0.34464 37 A21 0.01949 0.00609 0.00000 0.34598 38 A22 0.00019 -0.04816 0.00000 0.38559 39 A23 0.00926 0.01614 0.00658 0.39119 40 A24 -0.00925 0.02985 0.00000 0.40598 41 A25 0.10924 0.10492 -0.00214 0.41675 42 A26 0.00290 0.02289 -0.01979 0.51494 43 A27 0.03913 0.00230 0.000001000.00000 44 A28 -0.00981 -0.02013 0.000001000.00000 45 A29 -0.02426 -0.01861 0.000001000.00000 46 A30 -0.01694 -0.00514 0.000001000.00000 47 D1 0.06189 0.06510 0.000001000.00000 48 D2 0.05959 0.07051 0.000001000.00000 49 D3 0.17226 0.13021 0.000001000.00000 50 D4 0.16996 0.13562 0.000001000.00000 51 D5 -0.00391 -0.01955 0.000001000.00000 52 D6 -0.00621 -0.01413 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00967 -0.00155 0.000001000.00000 55 D9 0.00011 -0.00069 0.000001000.00000 56 D10 -0.00011 0.00069 0.000001000.00000 57 D11 -0.00978 -0.00086 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00967 0.00155 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00978 0.00086 0.000001000.00000 62 D16 0.05936 0.05090 0.000001000.00000 63 D17 0.16923 0.14378 0.000001000.00000 64 D18 -0.00555 0.00109 0.000001000.00000 65 D19 0.05872 0.04766 0.000001000.00000 66 D20 0.16858 0.14053 0.000001000.00000 67 D21 -0.00619 -0.00216 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00930 0.00158 0.000001000.00000 70 D24 0.00170 0.00358 0.000001000.00000 71 D25 -0.00170 -0.00358 0.000001000.00000 72 D26 -0.01100 -0.00199 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00930 -0.00158 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01100 0.00199 0.000001000.00000 77 D31 -0.05936 -0.05090 0.000001000.00000 78 D32 -0.05872 -0.04766 0.000001000.00000 79 D33 0.00555 -0.00109 0.000001000.00000 80 D34 0.00619 0.00216 0.000001000.00000 81 D35 -0.16923 -0.14378 0.000001000.00000 82 D36 -0.16858 -0.14053 0.000001000.00000 83 D37 -0.06189 -0.06510 0.000001000.00000 84 D38 0.00391 0.01955 0.000001000.00000 85 D39 -0.17226 -0.13021 0.000001000.00000 86 D40 -0.05959 -0.07051 0.000001000.00000 87 D41 0.00621 0.01413 0.000001000.00000 88 D42 -0.16996 -0.13562 0.000001000.00000 RFO step: Lambda0=1.928145257D-07 Lambda=-2.00448684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06183370 RMS(Int)= 0.00195361 Iteration 2 RMS(Cart)= 0.00281561 RMS(Int)= 0.00046557 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00046556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046556 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R2 4.45653 -0.00198 0.00000 -0.16959 -0.16956 4.28697 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 R5 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R6 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R7 4.53787 -0.00120 0.00000 -0.17755 -0.17758 4.36029 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R10 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R14 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R15 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A2 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A3 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A4 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A5 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A6 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 A7 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A8 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A9 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A10 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A11 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A12 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A13 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A14 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A15 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A16 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A17 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A18 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A19 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A20 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A21 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A22 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A23 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A24 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A25 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A26 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A27 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A28 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A29 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A30 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 D1 1.44519 -0.01006 0.00000 -0.10147 -0.10157 1.34361 D2 -1.40642 -0.00618 0.00000 -0.06005 -0.06008 -1.46650 D3 -3.09893 -0.00332 0.00000 -0.04686 -0.04705 3.13720 D4 0.33264 0.00056 0.00000 -0.00544 -0.00555 0.32709 D5 -0.29906 -0.00525 0.00000 -0.08000 -0.08005 -0.37910 D6 3.13252 -0.00138 0.00000 -0.03858 -0.03856 3.09396 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10067 -0.00010 0.00000 -0.00189 -0.00108 -2.10174 D9 2.12957 0.00047 0.00000 0.00831 0.00931 2.13889 D10 -2.12957 -0.00047 0.00000 -0.00831 -0.00931 -2.13889 D11 2.05295 -0.00057 0.00000 -0.01020 -0.01039 2.04255 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10067 0.00010 0.00000 0.00189 0.00108 2.10174 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05295 0.00057 0.00000 0.01020 0.01039 -2.04255 D16 -1.43676 0.01012 0.00000 0.10040 0.10048 -1.33627 D17 3.05412 0.00613 0.00000 0.07790 0.07805 3.13217 D18 0.33062 0.00329 0.00000 0.04848 0.04849 0.37911 D19 1.41468 0.00617 0.00000 0.05872 0.05870 1.47338 D20 -0.37763 0.00219 0.00000 0.03622 0.03626 -0.34136 D21 -3.10113 -0.00066 0.00000 0.00680 0.00671 -3.09442 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10648 -0.00032 0.00000 0.00104 -0.00015 2.10632 D24 -2.13696 -0.00042 0.00000 -0.00779 -0.00790 -2.14486 D25 2.13696 0.00042 0.00000 0.00779 0.00790 2.14486 D26 -2.03975 0.00010 0.00000 0.00883 0.00774 -2.03201 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10648 0.00032 0.00000 -0.00104 0.00015 -2.10632 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03975 -0.00010 0.00000 -0.00883 -0.00774 2.03201 D31 1.43676 -0.01012 0.00000 -0.10040 -0.10048 1.33627 D32 -1.41468 -0.00617 0.00000 -0.05872 -0.05870 -1.47338 D33 -0.33062 -0.00329 0.00000 -0.04848 -0.04849 -0.37911 D34 3.10113 0.00066 0.00000 -0.00680 -0.00671 3.09442 D35 -3.05412 -0.00613 0.00000 -0.07790 -0.07805 -3.13217 D36 0.37763 -0.00219 0.00000 -0.03622 -0.03626 0.34136 D37 -1.44519 0.01006 0.00000 0.10147 0.10157 -1.34361 D38 0.29906 0.00525 0.00000 0.08000 0.08005 0.37910 D39 3.09893 0.00332 0.00000 0.04686 0.04705 -3.13720 D40 1.40642 0.00618 0.00000 0.06005 0.06008 1.46650 D41 -3.13252 0.00138 0.00000 0.03858 0.03856 -3.09396 D42 -0.33264 -0.00056 0.00000 0.00544 0.00555 -0.32709 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.174184 0.001800 NO RMS Displacement 0.061755 0.001200 NO Predicted change in Energy=-1.023518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.205135 1.478373 0.952084 2 6 0 0.923088 1.771497 0.533947 3 6 0 -0.120944 0.907887 0.752227 4 6 0 0.410369 -0.595846 -0.915236 5 6 0 1.530238 0.053127 -1.371522 6 6 0 2.727514 -0.000074 -0.687340 7 1 0 3.012718 2.160483 0.771490 8 1 0 0.803521 2.524761 -0.226983 9 1 0 1.396183 0.847396 -2.086983 10 1 0 2.908188 -0.805441 0.000013 11 1 0 3.594076 0.515110 -1.053035 12 1 0 2.353692 0.763907 1.740235 13 1 0 -1.115639 1.148899 0.430797 14 1 0 -0.052692 0.172643 1.532656 15 1 0 0.510448 -1.421170 -0.234695 16 1 0 -0.513482 -0.555337 -1.459001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380002 0.000000 3 C 2.403339 1.372395 0.000000 4 C 3.318201 2.822645 2.307367 0.000000 5 C 2.808195 2.636710 2.822645 1.372395 0.000000 6 C 2.268567 2.808195 3.318201 2.403339 1.380002 7 H 1.072417 2.138759 3.374789 4.149050 3.351298 8 H 2.109419 1.077367 2.104226 3.219697 2.819053 9 H 3.207564 2.819053 3.219697 2.104226 1.077367 10 H 2.572261 3.296410 3.560472 2.668466 2.125322 11 H 2.622505 3.351298 4.149050 3.374789 2.138759 12 H 1.074111 2.125322 2.668466 3.560472 3.296410 13 H 3.377548 2.134168 1.072764 2.680418 3.383745 14 H 2.672037 2.122711 1.074390 2.607140 3.309714 15 H 3.561988 3.309714 2.607140 1.074390 2.122711 16 H 4.164155 3.383745 2.680418 1.072764 2.134168 6 7 8 9 10 6 C 0.000000 7 H 2.622505 0.000000 8 H 3.207564 2.451571 0.000000 9 H 2.109419 3.536701 2.573791 0.000000 10 H 1.074111 3.066400 3.946060 3.061631 0.000000 11 H 1.072417 2.524702 3.536701 2.451571 1.822967 12 H 2.572261 1.822967 3.061631 3.946060 2.408047 13 H 4.164155 4.264118 2.451295 3.569225 4.494018 14 H 3.561988 3.731973 3.059721 3.956807 3.474544 15 H 2.672037 4.483526 3.956807 3.059721 2.486638 16 H 3.377548 4.978440 3.569225 2.451295 3.728150 11 12 13 14 15 11 H 0.000000 12 H 3.066400 0.000000 13 H 4.978440 3.728150 0.000000 14 H 4.483526 2.486638 1.815771 0.000000 15 H 3.731973 3.474544 3.113245 2.445587 0.000000 16 H 4.264118 4.494018 2.615024 3.113245 1.815771 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195558 1.202729 1.134283 2 6 0 -0.452140 -0.001850 1.318355 3 6 0 0.195558 -1.200532 1.153683 4 6 0 0.195558 -1.200532 -1.153683 5 6 0 -0.452140 -0.001850 -1.318355 6 6 0 0.195558 1.202729 -1.134283 7 1 0 -0.323629 2.132310 1.262351 8 1 0 -1.529047 -0.002300 1.286895 9 1 0 -1.529047 -0.002300 -1.286895 10 1 0 1.266645 1.243020 -1.204023 11 1 0 -0.323629 2.132310 -1.262351 12 1 0 1.266645 1.243020 1.204023 13 1 0 -0.314684 -2.131559 1.307512 14 1 0 1.266859 -1.243547 1.222794 15 1 0 1.266859 -1.243547 -1.222794 16 1 0 -0.314684 -2.131559 -1.307512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046680 3.6411879 2.3579508 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6355907355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.594010685 A.U. after 13 cycles Convg = 0.7490D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001752890 -0.006770376 -0.014324230 2 6 -0.002061055 0.001750582 0.014875265 3 6 0.001146066 -0.001066898 -0.007220582 4 6 -0.001698805 0.006984720 0.001707715 5 6 0.003633642 -0.014366676 -0.002996879 6 6 -0.005232353 0.012999416 0.007598146 7 1 -0.000503647 0.000641371 0.001056684 8 1 -0.001198363 0.002903555 0.005397731 9 1 0.001596627 -0.005006891 -0.003374023 10 1 0.001085316 -0.000537577 -0.001404259 11 1 0.000093942 -0.001049940 -0.000818780 12 1 0.000341517 0.001567540 0.000930069 13 1 0.000601314 -0.000184097 -0.001556955 14 1 0.000263506 0.000189745 -0.000232022 15 1 0.000215291 0.000326204 -0.000080704 16 1 -0.000035886 0.001619321 0.000442823 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875265 RMS 0.004934868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007092121 RMS 0.002546966 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23271 0.00594 0.01530 0.01603 0.01978 Eigenvalues --- 0.02301 0.03836 0.04983 0.05380 0.05815 Eigenvalues --- 0.06171 0.06220 0.06548 0.06884 0.07111 Eigenvalues --- 0.07924 0.07998 0.08016 0.08060 0.08858 Eigenvalues --- 0.08966 0.09109 0.14367 0.15131 0.15164 Eigenvalues --- 0.15791 0.18401 0.31634 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38502 0.39022 0.40580 Eigenvalues --- 0.41643 0.513411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58907 -0.55184 -0.17040 -0.17040 0.16844 R13 D35 D17 D36 D20 1 0.16844 -0.14517 0.14517 -0.14113 0.14113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.16844 0.00235 -0.23271 2 R2 -0.57735 -0.55184 0.00000 0.00594 3 R3 0.00432 -0.00502 -0.01602 0.01530 4 R4 0.00322 -0.00472 0.00000 0.01603 5 R5 -0.05354 -0.17040 0.00000 0.01978 6 R6 0.00016 0.02170 0.00609 0.02301 7 R7 0.58096 0.58907 0.00000 0.03836 8 R8 -0.00387 -0.00594 0.00000 0.04983 9 R9 -0.00281 -0.00214 -0.00117 0.05380 10 R10 -0.05354 -0.17040 0.00000 0.05815 11 R11 -0.00281 -0.00214 0.00000 0.06171 12 R12 -0.00387 -0.00594 -0.00514 0.06220 13 R13 0.05444 0.16844 -0.00043 0.06548 14 R14 0.00016 0.02170 -0.00138 0.06884 15 R15 0.00322 -0.00472 0.00000 0.07111 16 R16 0.00432 -0.00502 0.00000 0.07924 17 A1 0.10797 0.10714 -0.00024 0.07998 18 A2 -0.02947 -0.02261 0.00000 0.08016 19 A3 -0.00968 -0.01994 0.00016 0.08060 20 A4 0.04061 0.00400 0.00000 0.08858 21 A5 0.00337 0.02023 0.00033 0.08966 22 A6 -0.01700 -0.00602 -0.00013 0.09109 23 A7 0.00035 -0.04664 0.00000 0.14367 24 A8 -0.00860 0.02887 0.00000 0.15131 25 A9 0.00876 0.01486 0.00116 0.15164 26 A10 -0.11124 -0.09735 -0.00550 0.15791 27 A11 0.03077 0.02385 0.00000 0.18401 28 A12 0.00910 0.01816 0.00497 0.31634 29 A13 -0.03876 -0.03027 -0.00030 0.34424 30 A14 0.00067 0.00400 0.00000 0.34436 31 A15 0.01719 0.00540 0.00000 0.34436 32 A16 -0.11124 -0.09735 -0.00013 0.34438 33 A17 0.00067 0.00400 0.00000 0.34441 34 A18 -0.03876 -0.03027 0.00000 0.34441 35 A19 0.00910 0.01816 -0.00021 0.34444 36 A20 0.03077 0.02385 -0.00036 0.34465 37 A21 0.01719 0.00540 0.00000 0.34598 38 A22 0.00035 -0.04664 0.00000 0.38502 39 A23 0.00876 0.01486 0.00484 0.39022 40 A24 -0.00860 0.02887 0.00000 0.40580 41 A25 0.10797 0.10714 0.00024 0.41643 42 A26 0.00337 0.02023 -0.01270 0.51341 43 A27 0.04061 0.00400 0.000001000.00000 44 A28 -0.00968 -0.01994 0.000001000.00000 45 A29 -0.02947 -0.02261 0.000001000.00000 46 A30 -0.01700 -0.00602 0.000001000.00000 47 D1 0.06257 0.05954 0.000001000.00000 48 D2 0.05924 0.06609 0.000001000.00000 49 D3 0.17266 0.12714 0.000001000.00000 50 D4 0.16932 0.13369 0.000001000.00000 51 D5 -0.00319 -0.02317 0.000001000.00000 52 D6 -0.00652 -0.01662 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00745 -0.00013 0.000001000.00000 55 D9 0.00380 0.00205 0.000001000.00000 56 D10 -0.00380 -0.00205 0.000001000.00000 57 D11 -0.01125 -0.00217 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00745 0.00013 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01125 0.00217 0.000001000.00000 62 D16 0.05655 0.05199 0.000001000.00000 63 D17 0.16706 0.14517 0.000001000.00000 64 D18 -0.00728 0.00223 0.000001000.00000 65 D19 0.05673 0.04796 0.000001000.00000 66 D20 0.16723 0.14113 0.000001000.00000 67 D21 -0.00711 -0.00181 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00694 0.00492 0.000001000.00000 70 D24 0.00516 0.00684 0.000001000.00000 71 D25 -0.00516 -0.00684 0.000001000.00000 72 D26 -0.01209 -0.00193 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00694 -0.00492 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01209 0.00193 0.000001000.00000 77 D31 -0.05655 -0.05199 0.000001000.00000 78 D32 -0.05673 -0.04796 0.000001000.00000 79 D33 0.00728 -0.00223 0.000001000.00000 80 D34 0.00711 0.00181 0.000001000.00000 81 D35 -0.16706 -0.14517 0.000001000.00000 82 D36 -0.16723 -0.14113 0.000001000.00000 83 D37 -0.06257 -0.05954 0.000001000.00000 84 D38 0.00319 0.02317 0.000001000.00000 85 D39 -0.17266 -0.12714 0.000001000.00000 86 D40 -0.05924 -0.06609 0.000001000.00000 87 D41 0.00652 0.01662 0.000001000.00000 88 D42 -0.16932 -0.13369 0.000001000.00000 RFO step: Lambda0=2.369438295D-05 Lambda=-1.16348280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05809628 RMS(Int)= 0.00208748 Iteration 2 RMS(Cart)= 0.00298715 RMS(Int)= 0.00052032 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00052030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052030 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R2 4.28697 -0.00210 0.00000 -0.16756 -0.16755 4.11942 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 R5 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36029 0.00061 0.00000 -0.18982 -0.18983 4.17047 R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R9 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R10 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R11 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R12 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R13 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 A1 1.70458 0.00360 0.00000 0.05583 0.05525 1.75983 A2 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10128 A3 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A4 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A5 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A6 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 A7 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A8 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A9 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A10 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A11 2.11337 -0.00065 0.00000 -0.00495 -0.00594 2.10744 A12 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A13 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A14 1.63517 -0.00478 0.00000 -0.05600 -0.05567 1.57950 A15 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A16 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A17 1.63517 -0.00478 0.00000 -0.05600 -0.05567 1.57950 A18 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A19 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A20 2.11337 -0.00065 0.00000 -0.00495 -0.00594 2.10744 A21 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A22 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A23 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A24 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A25 1.70458 0.00360 0.00000 0.05583 0.05525 1.75983 A26 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A27 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A28 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A29 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10128 A30 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 D1 1.34361 -0.00686 0.00000 -0.10744 -0.10749 1.23612 D2 -1.46650 -0.00439 0.00000 -0.06950 -0.06949 -1.53599 D3 3.13720 -0.00139 0.00000 -0.03555 -0.03589 3.10132 D4 0.32709 0.00108 0.00000 0.00239 0.00212 0.32921 D5 -0.37910 -0.00443 0.00000 -0.10166 -0.10157 -0.48067 D6 3.09396 -0.00196 0.00000 -0.06372 -0.06356 3.03040 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10174 0.00021 0.00000 0.00217 0.00292 -2.09882 D9 2.13889 0.00059 0.00000 0.01321 0.01459 2.15347 D10 -2.13889 -0.00059 0.00000 -0.01321 -0.01459 -2.15347 D11 2.04255 -0.00037 0.00000 -0.01104 -0.01166 2.03089 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10174 -0.00021 0.00000 -0.00217 -0.00292 2.09882 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04255 0.00037 0.00000 0.01104 0.01166 -2.03089 D16 -1.33627 0.00709 0.00000 0.10490 0.10498 -1.23129 D17 3.13217 0.00324 0.00000 0.05360 0.05379 -3.09723 D18 0.37911 0.00333 0.00000 0.07444 0.07442 0.45353 D19 1.47338 0.00460 0.00000 0.06662 0.06660 1.53998 D20 -0.34136 0.00074 0.00000 0.01531 0.01540 -0.32596 D21 -3.09442 0.00083 0.00000 0.03615 0.03604 -3.05838 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10632 -0.00053 0.00000 -0.00564 -0.00663 2.09969 D24 -2.14486 -0.00050 0.00000 -0.01263 -0.01357 -2.15843 D25 2.14486 0.00050 0.00000 0.01263 0.01357 2.15843 D26 -2.03201 -0.00003 0.00000 0.00699 0.00695 -2.02506 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10632 0.00053 0.00000 0.00564 0.00663 -2.09969 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03201 0.00003 0.00000 -0.00699 -0.00695 2.02506 D31 1.33627 -0.00709 0.00000 -0.10490 -0.10498 1.23129 D32 -1.47338 -0.00460 0.00000 -0.06662 -0.06660 -1.53998 D33 -0.37911 -0.00333 0.00000 -0.07444 -0.07442 -0.45353 D34 3.09442 -0.00083 0.00000 -0.03615 -0.03604 3.05838 D35 -3.13217 -0.00324 0.00000 -0.05360 -0.05379 3.09723 D36 0.34136 -0.00074 0.00000 -0.01531 -0.01540 0.32596 D37 -1.34361 0.00686 0.00000 0.10744 0.10749 -1.23612 D38 0.37910 0.00443 0.00000 0.10166 0.10157 0.48067 D39 -3.13720 0.00139 0.00000 0.03555 0.03589 -3.10132 D40 1.46650 0.00439 0.00000 0.06950 0.06949 1.53599 D41 -3.09396 0.00196 0.00000 0.06372 0.06356 -3.03040 D42 -0.32709 -0.00108 0.00000 -0.00239 -0.00212 -0.32921 Item Value Threshold Converged? Maximum Force 0.007092 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.188321 0.001800 NO RMS Displacement 0.057918 0.001200 NO Predicted change in Energy=-6.552135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212296 1.453510 0.915442 2 6 0 0.917334 1.782064 0.565623 3 6 0 -0.108918 0.879736 0.711946 4 6 0 0.399264 -0.558532 -0.882924 5 6 0 1.538808 0.023155 -1.384801 6 6 0 2.714258 0.032847 -0.659906 7 1 0 3.010274 2.153819 0.761943 8 1 0 0.777975 2.595235 -0.127328 9 1 0 1.427665 0.756470 -2.166303 10 1 0 2.896727 -0.748502 0.053953 11 1 0 3.586714 0.522366 -1.047147 12 1 0 2.378488 0.718230 1.680386 13 1 0 -1.105185 1.127078 0.400676 14 1 0 -0.032529 0.103149 1.449545 15 1 0 0.479955 -1.347295 -0.158826 16 1 0 -0.520711 -0.527113 -1.433627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381031 0.000000 3 C 2.399721 1.374337 0.000000 4 C 3.251080 2.800907 2.206915 0.000000 5 C 2.791168 2.698916 2.800907 1.374337 0.000000 6 C 2.179901 2.791168 3.251080 2.399721 1.381031 7 H 1.072737 2.134746 3.369740 4.108505 3.363548 8 H 2.109072 1.077427 2.105682 3.265057 2.962381 9 H 3.255559 2.962381 3.265057 2.105682 1.077427 10 H 2.461597 3.253239 3.481094 2.674164 2.123537 11 H 2.570565 3.363548 4.108505 3.369740 2.134746 12 H 1.073962 2.123537 2.674164 3.481094 3.253239 13 H 3.373014 2.132323 1.072667 2.598515 3.375986 14 H 2.673571 2.121867 1.073767 2.462658 3.241762 15 H 3.464039 3.241762 2.462658 1.073767 2.121867 16 H 4.112216 3.375986 2.598515 1.072667 2.132323 6 7 8 9 10 6 C 0.000000 7 H 2.570565 0.000000 8 H 3.255559 2.443115 0.000000 9 H 2.109072 3.609967 2.821448 0.000000 10 H 1.073962 2.989583 3.962644 3.058206 0.000000 11 H 1.072737 2.503343 3.609967 2.443115 1.817583 12 H 2.461597 1.817583 3.058206 3.962644 2.250591 13 H 4.112216 4.256961 2.445520 3.625198 4.433207 14 H 3.464039 3.733189 3.058422 3.953904 3.354628 15 H 2.673571 4.416801 3.953904 3.058422 2.498923 16 H 3.373014 4.947301 3.625198 2.445520 3.733737 11 12 13 14 15 11 H 0.000000 12 H 2.989583 0.000000 13 H 4.947301 3.733737 0.000000 14 H 4.416801 2.498923 1.816356 0.000000 15 H 3.733189 3.354628 2.991360 2.225598 0.000000 16 H 4.256961 4.433207 2.538233 2.991360 1.816356 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189138 1.200611 1.089951 2 6 0 -0.438929 -0.001651 1.349458 3 6 0 0.189138 -1.199072 1.103458 4 6 0 0.189138 -1.199072 -1.103458 5 6 0 -0.438929 -0.001651 -1.349458 6 6 0 0.189138 1.200611 -1.089951 7 1 0 -0.325513 2.127835 1.251672 8 1 0 -1.514612 -0.000440 1.410724 9 1 0 -1.514612 -0.000440 -1.410724 10 1 0 1.261353 1.250628 -1.125295 11 1 0 -0.325513 2.127835 -1.251672 12 1 0 1.261353 1.250628 1.125295 13 1 0 -0.319044 -2.129085 1.269117 14 1 0 1.261737 -1.248264 1.112799 15 1 0 1.261737 -1.248264 -1.112799 16 1 0 -0.319044 -2.129085 -1.269117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345206 3.7519711 2.4001415 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0466948129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.600142453 A.U. after 12 cycles Convg = 0.7616D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003121775 -0.004371229 -0.009535917 2 6 -0.002370714 -0.000161611 0.008304524 3 6 0.000376046 0.000621829 -0.004767180 4 6 -0.001063790 0.004696885 -0.000248422 5 6 0.000596060 -0.008558241 -0.001006352 6 6 -0.001694941 0.009261147 0.005580786 7 1 -0.000188404 0.000781973 0.001344883 8 1 -0.000961433 0.001481786 0.004016029 9 1 0.000921856 -0.003848343 -0.001894457 10 1 0.001158109 -0.001372777 -0.002055593 11 1 0.000513871 -0.001205622 -0.000859127 12 1 -0.000060857 0.002077168 0.001769990 13 1 -0.000152331 0.000422730 0.000196754 14 1 -0.000761554 0.001970426 0.001801372 15 1 0.000510126 -0.001628711 -0.002189648 16 1 0.000056182 -0.000167409 -0.000457641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535917 RMS 0.003258041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004540202 RMS 0.001545904 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23190 0.00590 0.01499 0.01633 0.01995 Eigenvalues --- 0.02366 0.03971 0.05145 0.05174 0.06024 Eigenvalues --- 0.06264 0.06389 0.06506 0.06742 0.06831 Eigenvalues --- 0.07975 0.08120 0.08175 0.08206 0.08645 Eigenvalues --- 0.09333 0.09494 0.14951 0.14967 0.15199 Eigenvalues --- 0.15924 0.18815 0.31450 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38468 0.38953 0.40584 Eigenvalues --- 0.41598 0.511211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.57853 -0.56765 -0.16954 -0.16954 0.16779 R13 D35 D17 D36 D20 1 0.16779 -0.14647 0.14647 -0.14101 0.14101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.16779 0.00418 -0.23190 2 R2 -0.57810 -0.56765 0.00000 0.00590 3 R3 0.00429 -0.00503 0.00000 0.01499 4 R4 0.00319 -0.00472 -0.00784 0.01633 5 R5 -0.05333 -0.16954 0.00000 0.01995 6 R6 0.00014 0.02191 0.00340 0.02366 7 R7 0.58307 0.57853 0.00000 0.03971 8 R8 -0.00390 -0.00600 0.00000 0.05145 9 R9 -0.00283 -0.00218 -0.00009 0.05174 10 R10 -0.05333 -0.16954 0.00000 0.06024 11 R11 -0.00283 -0.00218 0.00000 0.06264 12 R12 -0.00390 -0.00600 0.00024 0.06389 13 R13 0.05409 0.16779 0.00056 0.06506 14 R14 0.00014 0.02191 0.00000 0.06742 15 R15 0.00319 -0.00472 0.00089 0.06831 16 R16 0.00429 -0.00503 0.00000 0.07975 17 A1 0.10788 0.11040 0.00037 0.08120 18 A2 -0.03655 -0.02864 0.00000 0.08175 19 A3 -0.01129 -0.02147 -0.00045 0.08206 20 A4 0.04151 0.00692 0.00000 0.08645 21 A5 0.00319 0.01748 0.00116 0.09333 22 A6 -0.01832 -0.00841 0.00101 0.09494 23 A7 0.00032 -0.04542 0.00000 0.14951 24 A8 -0.00779 0.02800 0.00024 0.14967 25 A9 0.00803 0.01352 0.00000 0.15199 26 A10 -0.11129 -0.08932 -0.00277 0.15924 27 A11 0.03561 0.02597 0.00000 0.18815 28 A12 0.00817 0.01768 0.00439 0.31450 29 A13 -0.03973 -0.03315 -0.00006 0.34425 30 A14 0.00095 -0.00059 0.00000 0.34436 31 A15 0.01675 0.00600 0.00000 0.34436 32 A16 -0.11129 -0.08932 -0.00010 0.34438 33 A17 0.00095 -0.00059 0.00000 0.34441 34 A18 -0.03973 -0.03315 0.00000 0.34441 35 A19 0.00817 0.01768 -0.00036 0.34444 36 A20 0.03561 0.02597 0.00019 0.34466 37 A21 0.01675 0.00600 0.00000 0.34598 38 A22 0.00032 -0.04542 0.00000 0.38468 39 A23 0.00803 0.01352 0.00537 0.38953 40 A24 -0.00779 0.02800 0.00000 0.40584 41 A25 0.10788 0.11040 0.00248 0.41598 42 A26 0.00319 0.01748 -0.00733 0.51121 43 A27 0.04151 0.00692 0.000001000.00000 44 A28 -0.01129 -0.02147 0.000001000.00000 45 A29 -0.03655 -0.02864 0.000001000.00000 46 A30 -0.01832 -0.00841 0.000001000.00000 47 D1 0.06159 0.05146 0.000001000.00000 48 D2 0.05825 0.05980 0.000001000.00000 49 D3 0.17078 0.12315 0.000001000.00000 50 D4 0.16744 0.13149 0.000001000.00000 51 D5 -0.00312 -0.02879 0.000001000.00000 52 D6 -0.00646 -0.02044 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00529 0.00136 0.000001000.00000 55 D9 0.00810 0.00589 0.000001000.00000 56 D10 -0.00810 -0.00589 0.000001000.00000 57 D11 -0.01339 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00529 -0.00136 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01339 0.00453 0.000001000.00000 62 D16 0.05512 0.05515 0.000001000.00000 63 D17 0.16578 0.14647 0.000001000.00000 64 D18 -0.00783 0.00579 0.000001000.00000 65 D19 0.05524 0.04970 0.000001000.00000 66 D20 0.16589 0.14101 0.000001000.00000 67 D21 -0.00772 0.00033 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00439 0.00757 0.000001000.00000 70 D24 0.00938 0.01070 0.000001000.00000 71 D25 -0.00938 -0.01070 0.000001000.00000 72 D26 -0.01377 -0.00314 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00439 -0.00757 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01377 0.00314 0.000001000.00000 77 D31 -0.05512 -0.05515 0.000001000.00000 78 D32 -0.05524 -0.04970 0.000001000.00000 79 D33 0.00783 -0.00579 0.000001000.00000 80 D34 0.00772 -0.00033 0.000001000.00000 81 D35 -0.16578 -0.14647 0.000001000.00000 82 D36 -0.16589 -0.14101 0.000001000.00000 83 D37 -0.06159 -0.05146 0.000001000.00000 84 D38 0.00312 0.02879 0.000001000.00000 85 D39 -0.17078 -0.12315 0.000001000.00000 86 D40 -0.05825 -0.05980 0.000001000.00000 87 D41 0.00646 0.02044 0.000001000.00000 88 D42 -0.16744 -0.13149 0.000001000.00000 RFO step: Lambda0=7.533798017D-05 Lambda=-3.81978777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03757005 RMS(Int)= 0.00137898 Iteration 2 RMS(Cart)= 0.00184024 RMS(Int)= 0.00052086 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00052086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052086 ClnCor: largest displacement from symmetrization is 4.10D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R2 4.11942 -0.00021 0.00000 -0.11139 -0.11136 4.00806 R3 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 R4 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 R5 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R7 4.17047 0.00454 0.00000 -0.14835 -0.14839 4.02208 R8 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R9 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R10 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R11 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R12 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R13 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R15 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 R16 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 A1 1.75983 0.00167 0.00000 0.03988 0.03931 1.79914 A2 2.10128 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A3 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A4 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A5 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A6 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 A7 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10861 A8 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A9 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A10 1.75076 0.00092 0.00000 0.04681 0.04619 1.79695 A11 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A12 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A13 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A14 1.57950 -0.00067 0.00000 -0.00150 -0.00102 1.57848 A15 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A16 1.75076 0.00092 0.00000 0.04681 0.04619 1.79695 A17 1.57950 -0.00067 0.00000 -0.00150 -0.00102 1.57848 A18 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A19 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A20 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A21 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A22 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10861 A23 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A24 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A25 1.75983 0.00167 0.00000 0.03988 0.03931 1.79914 A26 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A27 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A28 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A29 2.10128 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A30 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 D1 1.23612 -0.00327 0.00000 -0.08400 -0.08412 1.15200 D2 -1.53599 -0.00217 0.00000 -0.06476 -0.06476 -1.60075 D3 3.10132 -0.00010 0.00000 -0.02260 -0.02306 3.07826 D4 0.32921 0.00100 0.00000 -0.00336 -0.00370 0.32550 D5 -0.48067 -0.00325 0.00000 -0.10961 -0.10934 -0.59001 D6 3.03040 -0.00215 0.00000 -0.09037 -0.08998 2.94042 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09882 0.00030 0.00000 0.00254 0.00276 -2.09606 D9 2.15347 0.00050 0.00000 0.01382 0.01445 2.16792 D10 -2.15347 -0.00050 0.00000 -0.01382 -0.01445 -2.16792 D11 2.03089 -0.00020 0.00000 -0.01128 -0.01169 2.01920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09882 -0.00030 0.00000 -0.00254 -0.00276 2.09606 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03089 0.00020 0.00000 0.01128 0.01169 -2.01920 D16 -1.23129 0.00365 0.00000 0.08019 0.08043 -1.15086 D17 -3.09723 0.00099 0.00000 0.01643 0.01691 -3.08032 D18 0.45353 0.00328 0.00000 0.10296 0.10265 0.55619 D19 1.53998 0.00258 0.00000 0.06083 0.06094 1.60092 D20 -0.32596 -0.00007 0.00000 -0.00293 -0.00258 -0.32854 D21 -3.05838 0.00222 0.00000 0.08360 0.08317 -2.97522 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09969 -0.00053 0.00000 -0.00834 -0.00861 2.09109 D24 -2.15843 -0.00047 0.00000 -0.01592 -0.01669 -2.17512 D25 2.15843 0.00047 0.00000 0.01592 0.01669 2.17512 D26 -2.02506 -0.00007 0.00000 0.00758 0.00808 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09969 0.00053 0.00000 0.00834 0.00861 -2.09109 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02506 0.00007 0.00000 -0.00758 -0.00808 2.01698 D31 1.23129 -0.00365 0.00000 -0.08019 -0.08043 1.15086 D32 -1.53998 -0.00258 0.00000 -0.06083 -0.06094 -1.60092 D33 -0.45353 -0.00328 0.00000 -0.10296 -0.10265 -0.55619 D34 3.05838 -0.00222 0.00000 -0.08360 -0.08317 2.97522 D35 3.09723 -0.00099 0.00000 -0.01643 -0.01691 3.08032 D36 0.32596 0.00007 0.00000 0.00293 0.00258 0.32854 D37 -1.23612 0.00327 0.00000 0.08400 0.08412 -1.15200 D38 0.48067 0.00325 0.00000 0.10961 0.10934 0.59001 D39 -3.10132 0.00010 0.00000 0.02260 0.02306 -3.07826 D40 1.53599 0.00217 0.00000 0.06476 0.06476 1.60075 D41 -3.03040 0.00215 0.00000 0.09037 0.08998 -2.94042 D42 -0.32921 -0.00100 0.00000 0.00336 0.00370 -0.32550 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.169896 0.001800 NO RMS Displacement 0.037451 0.001200 NO Predicted change in Energy=-2.180159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219237 1.439101 0.889876 2 6 0 0.913568 1.787856 0.592762 3 6 0 -0.103499 0.858573 0.678429 4 6 0 0.386602 -0.528522 -0.859695 5 6 0 1.546211 -0.002667 -1.392718 6 6 0 2.707629 0.056842 -0.642886 7 1 0 3.006455 2.157960 0.762009 8 1 0 0.757864 2.647697 -0.037423 9 1 0 1.455354 0.673646 -2.226413 10 1 0 2.902281 -0.723962 0.068249 11 1 0 3.584565 0.521781 -1.052321 12 1 0 2.395576 0.710126 1.658484 13 1 0 -1.103332 1.123779 0.391991 14 1 0 -0.033530 0.080360 1.413934 15 1 0 0.460369 -1.317482 -0.136109 16 1 0 -0.522935 -0.518873 -1.429517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.403502 1.380337 0.000000 4 C 3.207973 2.784408 2.128393 0.000000 5 C 2.782425 2.747424 2.784408 1.380337 0.000000 6 C 2.120973 2.782425 3.207973 2.403502 1.383719 7 H 1.073695 2.132088 3.371529 4.087877 3.382820 8 H 2.110971 1.077359 2.110771 3.301868 3.079406 9 H 3.298590 3.079406 3.301868 2.110771 1.077359 10 H 2.412563 3.246432 3.451297 2.688479 2.119815 11 H 2.545137 3.382820 4.087877 3.371529 2.132088 12 H 1.073898 2.119815 2.688479 3.451297 3.246432 13 H 3.374431 2.132883 1.073335 2.552787 3.387351 14 H 2.682493 2.118220 1.073069 2.390949 3.221765 15 H 3.427100 3.221765 2.390949 1.073069 2.118220 16 H 4.090569 3.387351 2.552787 1.073335 2.132883 6 7 8 9 10 6 C 0.000000 7 H 2.545137 0.000000 8 H 3.298590 2.436205 0.000000 9 H 2.110971 3.679643 3.029033 0.000000 10 H 1.073898 2.966080 3.997220 3.051619 0.000000 11 H 1.073695 2.510595 3.679643 2.436205 1.809161 12 H 2.412563 1.809161 3.051619 3.997220 2.200501 13 H 4.090569 4.254033 2.443517 3.688568 4.423109 14 H 3.427100 3.739376 3.053516 3.977548 3.328181 15 H 2.682493 4.400894 3.977548 3.053516 2.521302 16 H 3.374431 4.942147 3.688568 2.443517 3.743991 11 12 13 14 15 11 H 0.000000 12 H 2.966080 0.000000 13 H 4.942147 3.743991 0.000000 14 H 4.400894 2.521302 1.810405 0.000000 15 H 3.739376 3.328181 2.946830 2.144885 0.000000 16 H 4.254033 4.423109 2.520527 2.946830 1.810405 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705323 0.990214 1.060486 2 6 0 -0.379810 0.190805 1.373712 3 6 0 -0.379810 -1.154383 1.064197 4 6 0 -0.379810 -1.154383 -1.064197 5 6 0 -0.379810 0.190805 -1.373712 6 6 0 0.705323 0.990214 -1.060486 7 1 0 0.665417 2.045334 1.255297 8 1 0 -1.331973 0.674812 1.514517 9 1 0 -1.331973 0.674812 -1.514517 10 1 0 1.689285 0.561853 -1.100250 11 1 0 0.665417 2.045334 -1.255297 12 1 0 1.689285 0.561853 1.100250 13 1 0 -1.248182 -1.753996 1.260264 14 1 0 0.551238 -1.687823 1.072443 15 1 0 0.551238 -1.687823 -1.072443 16 1 0 -1.248182 -1.753996 -1.260264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468508 3.8169458 2.4159206 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6649515333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602338459 A.U. after 14 cycles Convg = 0.1277D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000760546 0.000066886 -0.002700142 2 6 -0.001217868 -0.001165242 0.003046391 3 6 0.000347398 0.003283184 -0.000452330 4 6 0.001145417 0.001024615 -0.002956818 5 6 -0.000424562 -0.003410473 0.000556693 6 6 -0.000198681 0.002781712 0.000310281 7 1 -0.000173707 0.000470819 0.000493552 8 1 -0.000516087 -0.000057771 0.001807331 9 1 0.000122810 -0.001865994 -0.000197775 10 1 0.000481598 -0.000673100 -0.000410223 11 1 0.000150285 -0.000446152 -0.000523261 12 1 0.000091976 0.000429617 0.000812559 13 1 -0.000141897 0.000497482 0.000128069 14 1 -0.000818512 0.001196263 0.002099868 15 1 0.000326198 -0.002043521 -0.001492671 16 1 0.000065086 -0.000088326 -0.000521524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410473 RMS 0.001335089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005670407 RMS 0.000967370 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23124 0.00588 0.01416 0.01663 0.02001 Eigenvalues --- 0.02377 0.04094 0.04939 0.05235 0.06209 Eigenvalues --- 0.06247 0.06401 0.06477 0.06573 0.06909 Eigenvalues --- 0.07881 0.08177 0.08229 0.08265 0.08660 Eigenvalues --- 0.09650 0.09854 0.14859 0.14859 0.15838 Eigenvalues --- 0.16057 0.19134 0.31225 0.34426 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38799 0.40624 Eigenvalues --- 0.41524 0.508381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.58106 -0.56917 0.16817 0.16817 -0.16765 R13 D35 D17 D36 D20 1 -0.16765 0.14550 -0.14550 0.13925 -0.13925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 -0.16765 -0.00326 -0.23124 2 R2 -0.58133 0.58106 0.00000 0.00588 3 R3 0.00414 0.00494 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00180 0.01663 5 R5 -0.05329 0.16817 0.00000 0.02001 6 R6 0.00003 -0.02209 -0.00062 0.02377 7 R7 0.58273 -0.56917 0.00000 0.04094 8 R8 -0.00406 0.00596 0.00073 0.04939 9 R9 -0.00297 0.00230 0.00000 0.05235 10 R10 -0.05329 0.16817 -0.00144 0.06209 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00406 0.00596 0.00000 0.06401 13 R13 0.05344 -0.16765 -0.00110 0.06477 14 R14 0.00003 -0.02209 0.00000 0.06573 15 R15 0.00305 0.00475 0.00226 0.06909 16 R16 0.00414 0.00494 0.00000 0.07881 17 A1 0.10925 -0.11318 0.00047 0.08177 18 A2 -0.04330 0.03494 -0.00103 0.08229 19 A3 -0.01503 0.02549 0.00000 0.08265 20 A4 0.04232 -0.01033 0.00000 0.08660 21 A5 0.00182 -0.01723 0.00166 0.09650 22 A6 -0.02106 0.01247 0.00047 0.09854 23 A7 0.00001 0.04433 -0.00007 0.14859 24 A8 -0.00707 -0.02755 0.00000 0.14859 25 A9 0.00719 -0.01230 0.00000 0.15838 26 A10 -0.11004 0.08308 -0.00108 0.16057 27 A11 0.04265 -0.02975 0.00000 0.19134 28 A12 0.01212 -0.01985 0.00285 0.31225 29 A13 -0.04132 0.03367 0.00070 0.34426 30 A14 -0.00098 0.00180 0.00000 0.34436 31 A15 0.01945 -0.00817 0.00000 0.34436 32 A16 -0.11004 0.08308 0.00030 0.34438 33 A17 -0.00098 0.00180 0.00000 0.34441 34 A18 -0.04132 0.03367 0.00000 0.34441 35 A19 0.01212 -0.01985 0.00052 0.34446 36 A20 0.04265 -0.02975 0.00028 0.34467 37 A21 0.01945 -0.00817 0.00000 0.34598 38 A22 0.00001 0.04433 0.00000 0.38455 39 A23 0.00719 -0.01230 0.00305 0.38799 40 A24 -0.00707 -0.02755 0.00000 0.40624 41 A25 0.10925 -0.11318 0.00158 0.41524 42 A26 0.00182 -0.01723 -0.00574 0.50838 43 A27 0.04232 -0.01033 0.000001000.00000 44 A28 -0.01503 0.02549 0.000001000.00000 45 A29 -0.04330 0.03494 0.000001000.00000 46 A30 -0.02106 0.01247 0.000001000.00000 47 D1 0.05768 -0.04339 0.000001000.00000 48 D2 0.05576 -0.05286 0.000001000.00000 49 D3 0.16654 -0.11912 0.000001000.00000 50 D4 0.16462 -0.12859 0.000001000.00000 51 D5 -0.00452 0.03598 0.000001000.00000 52 D6 -0.00644 0.02651 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00426 -0.00146 0.000001000.00000 55 D9 0.01142 -0.00907 0.000001000.00000 56 D10 -0.01142 0.00907 0.000001000.00000 57 D11 -0.01569 0.00760 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00426 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01569 -0.00760 0.000001000.00000 62 D16 0.05606 -0.05846 0.000001000.00000 63 D17 0.16576 -0.14550 0.000001000.00000 64 D18 -0.00605 -0.01361 0.000001000.00000 65 D19 0.05491 -0.05221 0.000001000.00000 66 D20 0.16461 -0.13925 0.000001000.00000 67 D21 -0.00721 -0.00736 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00319 -0.00839 0.000001000.00000 70 D24 0.01245 -0.01309 0.000001000.00000 71 D25 -0.01245 0.01309 0.000001000.00000 72 D26 -0.01564 0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00319 0.00839 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01564 -0.00470 0.000001000.00000 77 D31 -0.05606 0.05846 0.000001000.00000 78 D32 -0.05491 0.05221 0.000001000.00000 79 D33 0.00605 0.01361 0.000001000.00000 80 D34 0.00721 0.00736 0.000001000.00000 81 D35 -0.16576 0.14550 0.000001000.00000 82 D36 -0.16461 0.13925 0.000001000.00000 83 D37 -0.05768 0.04339 0.000001000.00000 84 D38 0.00452 -0.03598 0.000001000.00000 85 D39 -0.16654 0.11912 0.000001000.00000 86 D40 -0.05576 0.05286 0.000001000.00000 87 D41 0.00644 -0.02651 0.000001000.00000 88 D42 -0.16462 0.12859 0.000001000.00000 RFO step: Lambda0=4.585038082D-05 Lambda=-5.17180004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031493 RMS(Int)= 0.00014515 Iteration 2 RMS(Cart)= 0.00012069 RMS(Int)= 0.00009747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009747 ClnCor: largest displacement from symmetrization is 4.97D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R2 4.00806 0.00157 0.00000 0.00046 0.00048 4.00853 R3 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 R4 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 R5 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R6 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R7 4.02208 0.00567 0.00000 -0.01982 -0.01984 4.00224 R8 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R9 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R10 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R11 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R12 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R13 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R14 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R15 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 R16 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 A1 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A2 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A3 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A4 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A5 1.60783 -0.00009 0.00000 0.00726 0.00726 1.61510 A6 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 A7 2.10861 0.00181 0.00000 0.00110 0.00107 2.10967 A8 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A9 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A10 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A11 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A12 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A13 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A14 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A15 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A16 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A17 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A18 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A19 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A20 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A21 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A22 2.10861 0.00181 0.00000 0.00110 0.00107 2.10967 A23 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A24 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A25 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A26 1.60783 -0.00009 0.00000 0.00726 0.00726 1.61510 A27 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A28 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A29 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A30 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 D1 1.15200 -0.00091 0.00000 -0.01606 -0.01607 1.13593 D2 -1.60075 -0.00049 0.00000 -0.01272 -0.01272 -1.61347 D3 3.07826 0.00005 0.00000 -0.00812 -0.00815 3.07011 D4 0.32550 0.00047 0.00000 -0.00478 -0.00480 0.32071 D5 -0.59001 -0.00101 0.00000 -0.02759 -0.02759 -0.61760 D6 2.94042 -0.00059 0.00000 -0.02426 -0.02423 2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09606 0.00002 0.00000 -0.00216 -0.00217 -2.09824 D9 2.16792 0.00002 0.00000 -0.00027 -0.00027 2.16765 D10 -2.16792 -0.00002 0.00000 0.00027 0.00027 -2.16765 D11 2.01920 0.00000 0.00000 -0.00190 -0.00190 2.01730 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09606 -0.00002 0.00000 0.00216 0.00217 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01920 0.00000 0.00000 0.00190 0.00190 -2.01730 D16 -1.15086 0.00123 0.00000 0.01420 0.01423 -1.13664 D17 -3.08032 0.00031 0.00000 -0.00155 -0.00144 -3.08175 D18 0.55619 0.00201 0.00000 0.04579 0.04569 0.60188 D19 1.60092 0.00089 0.00000 0.01125 0.01126 1.61218 D20 -0.32854 -0.00004 0.00000 -0.00450 -0.00440 -0.33293 D21 -2.97522 0.00167 0.00000 0.04284 0.04273 -2.93249 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09109 -0.00014 0.00000 0.00167 0.00172 2.09280 D24 -2.17512 0.00003 0.00000 0.00078 0.00086 -2.17426 D25 2.17512 -0.00003 0.00000 -0.00078 -0.00086 2.17426 D26 -2.01698 -0.00017 0.00000 0.00089 0.00086 -2.01612 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09109 0.00014 0.00000 -0.00167 -0.00172 -2.09280 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00017 0.00000 -0.00089 -0.00086 2.01612 D31 1.15086 -0.00123 0.00000 -0.01420 -0.01423 1.13664 D32 -1.60092 -0.00089 0.00000 -0.01125 -0.01126 -1.61218 D33 -0.55619 -0.00201 0.00000 -0.04579 -0.04569 -0.60188 D34 2.97522 -0.00167 0.00000 -0.04284 -0.04273 2.93249 D35 3.08032 -0.00031 0.00000 0.00155 0.00144 3.08175 D36 0.32854 0.00004 0.00000 0.00450 0.00440 0.33293 D37 -1.15200 0.00091 0.00000 0.01606 0.01607 -1.13593 D38 0.59001 0.00101 0.00000 0.02759 0.02759 0.61760 D39 -3.07826 -0.00005 0.00000 0.00812 0.00815 -3.07011 D40 1.60075 0.00049 0.00000 0.01272 0.01272 1.61347 D41 -2.94042 0.00059 0.00000 0.02426 0.02423 -2.91618 D42 -0.32550 -0.00047 0.00000 0.00478 0.00480 -0.32071 Item Value Threshold Converged? Maximum Force 0.005670 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.038371 0.001800 NO RMS Displacement 0.010337 0.001200 NO Predicted change in Energy=-2.381600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219924 1.440010 0.889450 2 6 0 0.912904 1.789360 0.601208 3 6 0 -0.103677 0.855277 0.674083 4 6 0 0.384006 -0.524977 -0.856456 5 6 0 1.548881 -0.010596 -1.394731 6 6 0 2.708374 0.057587 -0.643495 7 1 0 3.003085 2.164127 0.762733 8 1 0 0.753326 2.656610 -0.017118 9 1 0 1.460730 0.654500 -2.237223 10 1 0 2.911005 -0.726789 0.062573 11 1 0 3.583644 0.521016 -1.059284 12 1 0 2.400638 0.717665 1.664303 13 1 0 -1.102770 1.131469 0.393442 14 1 0 -0.045633 0.092095 1.427604 15 1 0 0.457621 -1.332225 -0.151799 16 1 0 -0.519642 -0.518913 -1.436637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383268 0.000000 3 C 2.405706 1.382483 0.000000 4 C 3.206237 2.785798 2.117896 0.000000 5 C 2.787837 2.761898 2.785798 1.382483 0.000000 6 C 2.121225 2.787837 3.206237 2.405706 1.383268 7 H 1.074125 2.129647 3.372376 4.088108 3.390985 8 H 2.110187 1.076993 2.111164 3.311099 3.105593 9 H 3.312021 3.105593 3.311099 2.111164 1.076993 10 H 2.419986 3.257843 3.459073 2.696491 2.119446 11 H 2.549871 3.390985 4.088108 3.372376 2.129647 12 H 1.074633 2.119446 2.696491 3.459073 3.257843 13 H 3.373651 2.130476 1.073885 2.552756 3.396045 14 H 2.690582 2.117175 1.074063 2.404641 3.243238 15 H 3.446041 3.243238 2.404641 1.074063 2.117175 16 H 4.093077 3.396045 2.552756 1.073885 2.130476 6 7 8 9 10 6 C 0.000000 7 H 2.549871 0.000000 8 H 3.312021 2.431486 0.000000 9 H 2.110187 3.695615 3.072088 0.000000 10 H 1.074633 2.975920 4.013641 3.049642 0.000000 11 H 1.074125 2.521232 3.695615 2.431486 1.807767 12 H 2.419986 1.807767 3.049642 4.013641 2.216407 13 H 4.093077 4.249801 2.437152 3.703974 4.435424 14 H 3.446041 3.745671 3.049966 4.002048 3.357914 15 H 2.690582 4.420434 4.002048 3.049966 2.536060 16 H 3.373651 4.944243 3.703974 2.437152 3.749692 11 12 13 14 15 11 H 0.000000 12 H 2.975920 0.000000 13 H 4.944243 3.749692 0.000000 14 H 4.420434 2.536060 1.807576 0.000000 15 H 3.745671 3.357914 2.966799 2.185513 0.000000 16 H 4.249801 4.435424 2.532388 2.966799 1.807576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180854 1.202826 1.060612 2 6 0 -0.421093 -0.000700 1.380949 3 6 0 0.180854 -1.202879 1.058948 4 6 0 0.180854 -1.202879 -1.058948 5 6 0 -0.421093 -0.000700 -1.380949 6 6 0 0.180854 1.202826 -1.060612 7 1 0 -0.334495 2.123781 1.260616 8 1 0 -1.486860 0.000501 1.536044 9 1 0 -1.486860 0.000501 -1.536044 10 1 0 1.252258 1.271133 -1.108204 11 1 0 -0.334495 2.123781 -1.260616 12 1 0 1.252258 1.271133 1.108204 13 1 0 -0.327188 -2.126010 1.266194 14 1 0 1.252593 -1.264881 1.092756 15 1 0 1.252593 -1.264881 -1.092756 16 1 0 -0.327188 -2.126010 -1.266194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458733 3.8057878 2.4078892 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4527139585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602615256 A.U. after 14 cycles Convg = 0.2332D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000371180 0.001999172 0.000111081 2 6 0.000655106 -0.001352634 0.001207360 3 6 -0.000634170 0.002096708 0.000613683 4 6 0.000266622 -0.000452734 -0.002213347 5 6 0.000581488 -0.001144279 0.001438401 6 6 0.000305175 0.000084937 -0.002011580 7 1 -0.000108746 0.000135160 0.000158575 8 1 -0.000245932 -0.000194137 0.000904999 9 1 0.000023078 -0.000955497 0.000060741 10 1 -0.000159064 0.000490808 0.000495020 11 1 -0.000003871 -0.000161658 -0.000170563 12 1 0.000169863 -0.000440130 -0.000537281 13 1 -0.000027661 0.000105283 -0.000282838 14 1 -0.000255004 -0.000035083 0.000390750 15 1 -0.000108444 -0.000449881 -0.000069212 16 1 -0.000087261 0.000273965 -0.000095789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213347 RMS 0.000786149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002198651 RMS 0.000534932 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23066 0.00587 0.01400 0.01435 0.02002 Eigenvalues --- 0.02409 0.04141 0.04846 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07144 Eigenvalues --- 0.07875 0.08176 0.08253 0.08302 0.08634 Eigenvalues --- 0.09735 0.09949 0.14846 0.14848 0.15941 Eigenvalues --- 0.16085 0.19189 0.31004 0.34419 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38604 0.40649 Eigenvalues --- 0.41519 0.503831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58548 -0.56524 -0.16801 -0.16801 0.16784 R10 D35 D17 D36 D20 1 0.16784 0.14390 -0.14390 0.13759 -0.13759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.16801 -0.00035 -0.23066 2 R2 -0.58334 0.58548 0.00000 0.00587 3 R3 0.00405 0.00488 0.00000 0.01400 4 R4 0.00296 0.00461 0.00081 0.01435 5 R5 -0.05335 0.16784 0.00000 0.02002 6 R6 -0.00004 -0.02255 0.00013 0.02409 7 R7 0.58157 -0.56524 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00075 0.04846 9 R9 -0.00306 0.00255 0.00000 0.05296 10 R10 -0.05335 0.16784 -0.00013 0.06145 11 R11 -0.00306 0.00255 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05316 -0.16801 -0.00032 0.06504 14 R14 -0.00004 -0.02255 0.00000 0.06627 15 R15 0.00296 0.00461 0.00034 0.07144 16 R16 0.00405 0.00488 0.00000 0.07875 17 A1 0.11028 -0.11397 -0.00014 0.08176 18 A2 -0.04446 0.03627 0.00000 0.08253 19 A3 -0.01615 0.02706 -0.00057 0.08302 20 A4 0.04270 -0.01084 0.00000 0.08634 21 A5 0.00069 -0.01899 0.00007 0.09735 22 A6 -0.02181 0.01379 -0.00031 0.09949 23 A7 -0.00018 0.04594 -0.00004 0.14846 24 A8 -0.00692 -0.02834 0.00000 0.14848 25 A9 0.00691 -0.01297 0.00000 0.15941 26 A10 -0.10914 0.08169 -0.00020 0.16085 27 A11 0.04499 -0.03090 0.00000 0.19189 28 A12 0.01529 -0.02128 0.00227 0.31004 29 A13 -0.04243 0.03383 0.00042 0.34419 30 A14 -0.00200 -0.00020 0.00000 0.34436 31 A15 0.02147 -0.00931 0.00000 0.34436 32 A16 -0.10914 0.08169 0.00014 0.34437 33 A17 -0.00200 -0.00020 0.00000 0.34441 34 A18 -0.04243 0.03383 0.00000 0.34441 35 A19 0.01529 -0.02128 -0.00002 0.34445 36 A20 0.04499 -0.03090 -0.00013 0.34468 37 A21 0.02147 -0.00931 0.00000 0.34598 38 A22 -0.00018 0.04594 0.00000 0.38466 39 A23 0.00691 -0.01297 -0.00229 0.38604 40 A24 -0.00692 -0.02834 0.00000 0.40649 41 A25 0.11028 -0.11397 0.00001 0.41519 42 A26 0.00069 -0.01899 -0.00353 0.50383 43 A27 0.04270 -0.01084 0.000001000.00000 44 A28 -0.01615 0.02706 0.000001000.00000 45 A29 -0.04446 0.03627 0.000001000.00000 46 A30 -0.02181 0.01379 0.000001000.00000 47 D1 0.05537 -0.04198 0.000001000.00000 48 D2 0.05442 -0.05158 0.000001000.00000 49 D3 0.16453 -0.11799 0.000001000.00000 50 D4 0.16358 -0.12759 0.000001000.00000 51 D5 -0.00595 0.03957 0.000001000.00000 52 D6 -0.00690 0.02997 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00428 -0.00092 0.000001000.00000 55 D9 0.01200 -0.00918 0.000001000.00000 56 D10 -0.01200 0.00918 0.000001000.00000 57 D11 -0.01628 0.00826 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00428 0.00092 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01628 -0.00826 0.000001000.00000 62 D16 0.05752 -0.05865 0.000001000.00000 63 D17 0.16618 -0.14390 0.000001000.00000 64 D18 -0.00429 -0.01770 0.000001000.00000 65 D19 0.05547 -0.05234 0.000001000.00000 66 D20 0.16413 -0.13759 0.000001000.00000 67 D21 -0.00634 -0.01139 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00365 -0.00803 0.000001000.00000 70 D24 0.01248 -0.01328 0.000001000.00000 71 D25 -0.01248 0.01328 0.000001000.00000 72 D26 -0.01613 0.00525 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00365 0.00803 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00525 0.000001000.00000 77 D31 -0.05752 0.05865 0.000001000.00000 78 D32 -0.05547 0.05234 0.000001000.00000 79 D33 0.00429 0.01770 0.000001000.00000 80 D34 0.00634 0.01139 0.000001000.00000 81 D35 -0.16618 0.14390 0.000001000.00000 82 D36 -0.16413 0.13759 0.000001000.00000 83 D37 -0.05537 0.04198 0.000001000.00000 84 D38 0.00595 -0.03957 0.000001000.00000 85 D39 -0.16453 0.11799 0.000001000.00000 86 D40 -0.05442 0.05158 0.000001000.00000 87 D41 0.00690 -0.02997 0.000001000.00000 88 D42 -0.16358 0.12759 0.000001000.00000 RFO step: Lambda0=5.323686769D-07 Lambda=-1.22682357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747052 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R2 4.00853 0.00135 0.00000 -0.00458 -0.00458 4.00396 R3 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 R4 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 R5 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R6 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R7 4.00224 0.00220 0.00000 -0.01186 -0.01187 3.99038 R8 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R9 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R10 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R11 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R12 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R13 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R14 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R15 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 R16 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 A1 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A2 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A3 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A4 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A5 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A6 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 A7 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A9 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A10 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A11 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A12 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A13 1.76500 0.00045 0.00000 0.00115 0.00118 1.76618 A14 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A17 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A18 1.76500 0.00045 0.00000 0.00115 0.00118 1.76618 A19 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A20 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A23 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A25 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A26 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A27 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A28 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A29 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A30 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 D1 1.13593 -0.00076 0.00000 -0.01104 -0.01105 1.12489 D2 -1.61347 -0.00057 0.00000 -0.01158 -0.01158 -1.62505 D3 3.07011 -0.00014 0.00000 -0.00392 -0.00393 3.06618 D4 0.32071 0.00005 0.00000 -0.00446 -0.00446 0.31624 D5 -0.61760 0.00014 0.00000 -0.00272 -0.00272 -0.62032 D6 2.91618 0.00034 0.00000 -0.00326 -0.00325 2.91293 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09728 D9 2.16765 0.00009 0.00000 0.00272 0.00274 2.17039 D10 -2.16765 -0.00009 0.00000 -0.00272 -0.00274 -2.17039 D11 2.01730 -0.00006 0.00000 -0.00177 -0.00178 2.01552 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09728 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01730 0.00006 0.00000 0.00177 0.00178 -2.01552 D16 -1.13664 0.00086 0.00000 0.01044 0.01045 -1.12619 D17 -3.08175 0.00046 0.00000 0.00782 0.00784 -3.07392 D18 0.60188 0.00050 0.00000 0.01966 0.01966 0.62154 D19 1.61218 0.00070 0.00000 0.01149 0.01150 1.62368 D20 -0.33293 0.00030 0.00000 0.00887 0.00888 -0.32405 D21 -2.93249 0.00035 0.00000 0.02071 0.02070 -2.91178 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09280 0.00002 0.00000 0.00345 0.00346 2.09626 D24 -2.17426 0.00001 0.00000 0.00225 0.00225 -2.17201 D25 2.17426 -0.00001 0.00000 -0.00225 -0.00225 2.17201 D26 -2.01612 0.00001 0.00000 0.00120 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09280 -0.00002 0.00000 -0.00345 -0.00346 -2.09626 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01612 -0.00001 0.00000 -0.00120 -0.00120 2.01492 D31 1.13664 -0.00086 0.00000 -0.01044 -0.01045 1.12619 D32 -1.61218 -0.00070 0.00000 -0.01149 -0.01150 -1.62368 D33 -0.60188 -0.00050 0.00000 -0.01966 -0.01966 -0.62154 D34 2.93249 -0.00035 0.00000 -0.02071 -0.02070 2.91178 D35 3.08175 -0.00046 0.00000 -0.00782 -0.00784 3.07392 D36 0.33293 -0.00030 0.00000 -0.00887 -0.00888 0.32405 D37 -1.13593 0.00076 0.00000 0.01104 0.01105 -1.12489 D38 0.61760 -0.00014 0.00000 0.00272 0.00272 0.62032 D39 -3.07011 0.00014 0.00000 0.00392 0.00393 -3.06618 D40 1.61347 0.00057 0.00000 0.01158 0.01158 1.62505 D41 -2.91618 -0.00034 0.00000 0.00326 0.00325 -2.91293 D42 -0.32071 -0.00005 0.00000 0.00446 0.00446 -0.31624 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.029986 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-6.143886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222561 1.441178 0.887561 2 6 0 0.913364 1.787686 0.607130 3 6 0 -0.104503 0.852665 0.671830 4 6 0 0.381734 -0.523496 -0.854170 5 6 0 1.550760 -0.016288 -1.393264 6 6 0 2.710454 0.060333 -0.643633 7 1 0 3.002551 2.169086 0.762229 8 1 0 0.749290 2.660719 -0.001250 9 1 0 1.463636 0.638961 -2.243143 10 1 0 2.915552 -0.716654 0.069833 11 1 0 3.584487 0.522077 -1.064110 12 1 0 2.410160 0.713717 1.655947 13 1 0 -1.101541 1.134733 0.388366 14 1 0 -0.055623 0.091180 1.428718 15 1 0 0.448786 -1.336410 -0.154312 16 1 0 -0.519253 -0.513271 -1.439077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.410004 1.383656 0.000000 4 C 3.206590 2.785604 2.111616 0.000000 5 C 2.788851 2.768063 2.785604 1.383656 0.000000 6 C 2.118803 2.788851 3.206590 2.410004 1.383007 7 H 1.074217 2.129372 3.375637 4.090407 3.395542 8 H 2.108980 1.076677 2.109754 3.316896 3.121926 9 H 3.319763 3.121926 3.316896 2.109754 1.076677 10 H 2.409389 3.251025 3.456284 2.703946 2.119865 11 H 2.551197 3.395542 4.090407 3.375637 2.129372 12 H 1.074620 2.119865 2.703946 3.456284 3.251025 13 H 3.375317 2.129330 1.074243 2.548279 3.396139 14 H 2.702863 2.119451 1.074768 2.404306 3.248938 15 H 3.456410 3.248938 2.404306 1.074768 2.119451 16 H 4.092758 3.396139 2.548279 1.074243 2.129330 6 7 8 9 10 6 C 0.000000 7 H 2.551197 0.000000 8 H 3.319763 2.429359 0.000000 9 H 2.108980 3.706993 3.102238 0.000000 10 H 1.074620 2.968919 4.013028 3.048870 0.000000 11 H 1.074217 2.527212 3.706993 2.429359 1.807694 12 H 2.409389 1.807694 3.048870 4.013028 2.194798 13 H 4.092758 4.248909 2.430229 3.708203 4.434652 14 H 3.456410 3.756904 3.048807 4.011331 3.365568 15 H 2.702863 4.432862 4.011331 3.048807 2.553287 16 H 3.375317 4.944077 3.708203 2.430229 3.757135 11 12 13 14 15 11 H 0.000000 12 H 2.968919 0.000000 13 H 4.944077 3.757135 0.000000 14 H 4.432862 2.553287 1.807008 0.000000 15 H 3.756904 3.365568 2.967248 2.190531 0.000000 16 H 4.248909 4.434652 2.528740 2.967248 1.807008 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373381 1.159619 1.059402 2 6 0 -0.373381 -0.184749 1.384031 3 6 0 0.694756 -1.000749 1.055808 4 6 0 0.694756 -1.000749 -1.055808 5 6 0 -0.373381 -0.184749 -1.384031 6 6 0 -0.373381 1.159619 -1.059402 7 1 0 -1.244046 1.754752 1.263606 8 1 0 -1.326866 -0.656111 1.551119 9 1 0 -1.326866 -0.656111 -1.551119 10 1 0 0.555135 1.699270 -1.097399 11 1 0 -1.244046 1.754752 -1.263606 12 1 0 0.555135 1.699270 1.097399 13 1 0 0.640875 -2.053174 1.264370 14 1 0 1.686933 -0.589464 1.095266 15 1 0 1.686933 -0.589464 -1.095266 16 1 0 0.640875 -2.053174 -1.264370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389019 3.8090055 2.4035881 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3852563878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602692747 A.U. after 14 cycles Convg = 0.1370D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001489116 0.002291682 0.001289312 2 6 0.001290477 -0.000868669 0.000690067 3 6 -0.000578590 0.001041375 0.000806097 4 6 0.000063603 -0.000776174 -0.001209351 5 6 0.001122572 -0.000393461 0.001217016 6 6 -0.000214282 -0.001316384 -0.002711608 7 1 -0.000167059 0.000070917 0.000067627 8 1 -0.000036176 -0.000103586 0.000381636 9 1 0.000063585 -0.000385931 0.000068548 10 1 -0.000156604 0.000320527 0.000199458 11 1 -0.000105551 -0.000103165 -0.000125409 12 1 0.000022588 -0.000186625 -0.000362914 13 1 0.000087207 0.000088055 -0.000050173 14 1 0.000025642 0.000058463 -0.000169635 15 1 -0.000015987 0.000176284 -0.000038986 16 1 0.000087689 0.000086691 -0.000051686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711608 RMS 0.000777542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002299520 RMS 0.000408658 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23339 0.00587 0.01392 0.01651 0.01999 Eigenvalues --- 0.02658 0.04134 0.04500 0.05295 0.06099 Eigenvalues --- 0.06223 0.06448 0.06607 0.06646 0.07197 Eigenvalues --- 0.07866 0.08198 0.08272 0.08326 0.08654 Eigenvalues --- 0.09779 0.09974 0.14864 0.14866 0.15994 Eigenvalues --- 0.16154 0.19255 0.30427 0.34421 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34598 0.38211 0.38469 0.40674 Eigenvalues --- 0.41580 0.493201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58177 -0.57380 -0.17053 -0.17053 0.16930 R10 D35 D17 D42 D4 1 0.16930 0.13401 -0.13401 0.13072 -0.13072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.17053 0.00114 -0.23339 2 R2 -0.58394 0.58177 0.00000 0.00587 3 R3 0.00404 0.00479 0.00000 0.01392 4 R4 0.00295 0.00422 0.00053 0.01651 5 R5 -0.05327 0.16930 0.00000 0.01999 6 R6 -0.00005 -0.02282 0.00007 0.02658 7 R7 0.58176 -0.57380 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04500 9 R9 -0.00307 0.00300 0.00000 0.05295 10 R10 -0.05327 0.16930 -0.00020 0.06099 11 R11 -0.00307 0.00300 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05306 -0.17053 0.00023 0.06607 14 R14 -0.00005 -0.02282 0.00000 0.06646 15 R15 0.00295 0.00422 -0.00005 0.07197 16 R16 0.00404 0.00479 0.00000 0.07866 17 A1 0.11045 -0.10876 0.00007 0.08198 18 A2 -0.04495 0.03522 0.00000 0.08272 19 A3 -0.01566 0.02720 0.00024 0.08326 20 A4 0.04290 -0.00537 0.00000 0.08654 21 A5 0.00020 -0.02672 0.00051 0.09779 22 A6 -0.02158 0.01273 -0.00007 0.09974 23 A7 -0.00015 0.04971 0.00006 0.14864 24 A8 -0.00675 -0.02917 0.00000 0.14866 25 A9 0.00668 -0.01574 0.00000 0.15994 26 A10 -0.10911 0.08712 -0.00093 0.16154 27 A11 0.04553 -0.03575 0.00000 0.19255 28 A12 0.01616 -0.02148 0.00139 0.30427 29 A13 -0.04311 0.03629 -0.00012 0.34421 30 A14 -0.00159 0.00515 0.00000 0.34436 31 A15 0.02191 -0.01249 0.00000 0.34436 32 A16 -0.10911 0.08712 -0.00007 0.34439 33 A17 -0.00159 0.00515 0.00000 0.34441 34 A18 -0.04311 0.03629 0.00000 0.34441 35 A19 0.01616 -0.02148 -0.00014 0.34448 36 A20 0.04553 -0.03575 -0.00019 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00102 0.38211 39 A23 0.00668 -0.01574 0.00000 0.38469 40 A24 -0.00675 -0.02917 0.00000 0.40674 41 A25 0.11045 -0.10876 -0.00091 0.41580 42 A26 0.00020 -0.02672 -0.00275 0.49320 43 A27 0.04290 -0.00537 0.000001000.00000 44 A28 -0.01566 0.02720 0.000001000.00000 45 A29 -0.04495 0.03522 0.000001000.00000 46 A30 -0.02158 0.01273 0.000001000.00000 47 D1 0.05453 -0.05499 0.000001000.00000 48 D2 0.05373 -0.06444 0.000001000.00000 49 D3 0.16409 -0.12126 0.000001000.00000 50 D4 0.16329 -0.13072 0.000001000.00000 51 D5 -0.00640 0.03254 0.000001000.00000 52 D6 -0.00720 0.02309 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00372 -0.00068 0.000001000.00000 55 D9 0.01275 -0.00687 0.000001000.00000 56 D10 -0.01275 0.00687 0.000001000.00000 57 D11 -0.01648 0.00619 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00372 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01648 -0.00619 0.000001000.00000 62 D16 0.05719 -0.04461 0.000001000.00000 63 D17 0.16588 -0.13401 0.000001000.00000 64 D18 -0.00424 0.00609 0.000001000.00000 65 D19 0.05510 -0.03804 0.000001000.00000 66 D20 0.16379 -0.12744 0.000001000.00000 67 D21 -0.00633 0.01267 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00367 -0.00486 0.000001000.00000 70 D24 0.01268 -0.01159 0.000001000.00000 71 D25 -0.01268 0.01159 0.000001000.00000 72 D26 -0.01634 0.00673 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00367 0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00673 0.000001000.00000 77 D31 -0.05719 0.04461 0.000001000.00000 78 D32 -0.05510 0.03804 0.000001000.00000 79 D33 0.00424 -0.00609 0.000001000.00000 80 D34 0.00633 -0.01267 0.000001000.00000 81 D35 -0.16588 0.13401 0.000001000.00000 82 D36 -0.16379 0.12744 0.000001000.00000 83 D37 -0.05453 0.05499 0.000001000.00000 84 D38 0.00640 -0.03254 0.000001000.00000 85 D39 -0.16409 0.12126 0.000001000.00000 86 D40 -0.05373 0.06444 0.000001000.00000 87 D41 0.00720 -0.02309 0.000001000.00000 88 D42 -0.16329 0.13072 0.000001000.00000 RFO step: Lambda0=5.569212220D-06 Lambda=-6.24714142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441727 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R2 4.00396 0.00230 0.00000 0.00833 0.00833 4.01228 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 R5 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R6 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R7 3.99038 0.00137 0.00000 0.00971 0.00971 4.00009 R8 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R9 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R10 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R11 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R12 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R14 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R15 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00002 0.00000 0.00145 0.00144 1.80918 A2 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A3 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A4 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A5 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A6 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 A7 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A8 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A9 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A10 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A11 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A12 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A13 1.76618 0.00021 0.00000 -0.00377 -0.00377 1.76241 A14 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A15 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A16 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A17 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A18 1.76618 0.00021 0.00000 -0.00377 -0.00377 1.76241 A19 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A20 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A21 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A22 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A23 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A24 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00145 0.00144 1.80918 A26 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A27 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A28 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A29 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A30 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 D1 1.12489 -0.00042 0.00000 -0.00235 -0.00235 1.12254 D2 -1.62505 -0.00035 0.00000 -0.00642 -0.00642 -1.63147 D3 3.06618 -0.00006 0.00000 0.00185 0.00185 3.06803 D4 0.31624 0.00000 0.00000 -0.00222 -0.00222 0.31402 D5 -0.62032 0.00010 0.00000 0.00153 0.00153 -0.61879 D6 2.91293 0.00016 0.00000 -0.00254 -0.00254 2.91039 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09728 0.00003 0.00000 0.00071 0.00071 -2.09656 D9 2.17039 0.00002 0.00000 0.00127 0.00127 2.17166 D10 -2.17039 -0.00002 0.00000 -0.00127 -0.00127 -2.17166 D11 2.01552 0.00001 0.00000 -0.00056 -0.00056 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09728 -0.00003 0.00000 -0.00071 -0.00071 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01552 -0.00001 0.00000 0.00056 0.00056 -2.01496 D16 -1.12619 0.00039 0.00000 0.00257 0.00257 -1.12362 D17 -3.07392 0.00014 0.00000 0.00766 0.00766 -3.06626 D18 0.62154 0.00009 0.00000 0.00763 0.00763 0.62917 D19 1.62368 0.00032 0.00000 0.00692 0.00691 1.63059 D20 -0.32405 0.00007 0.00000 0.01201 0.01201 -0.31204 D21 -2.91178 0.00003 0.00000 0.01198 0.01198 -2.89980 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09626 -0.00003 0.00000 0.00352 0.00352 2.09978 D24 -2.17201 -0.00001 0.00000 0.00373 0.00373 -2.16828 D25 2.17201 0.00001 0.00000 -0.00373 -0.00373 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01513 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09626 0.00003 0.00000 -0.00352 -0.00352 -2.09978 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513 D31 1.12619 -0.00039 0.00000 -0.00257 -0.00257 1.12362 D32 -1.62368 -0.00032 0.00000 -0.00692 -0.00691 -1.63059 D33 -0.62154 -0.00009 0.00000 -0.00763 -0.00763 -0.62917 D34 2.91178 -0.00003 0.00000 -0.01198 -0.01198 2.89980 D35 3.07392 -0.00014 0.00000 -0.00766 -0.00766 3.06626 D36 0.32405 -0.00007 0.00000 -0.01201 -0.01201 0.31204 D37 -1.12489 0.00042 0.00000 0.00235 0.00235 -1.12254 D38 0.62032 -0.00010 0.00000 -0.00153 -0.00153 0.61879 D39 -3.06618 0.00006 0.00000 -0.00185 -0.00185 -3.06803 D40 1.62505 0.00035 0.00000 0.00642 0.00642 1.63147 D41 -2.91293 -0.00016 0.00000 0.00254 0.00254 -2.91039 D42 -0.31624 0.00000 0.00000 0.00222 0.00222 -0.31402 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017108 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-2.849105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221882 1.443299 0.888480 2 6 0 0.913064 1.789517 0.610796 3 6 0 -0.103954 0.853675 0.674649 4 6 0 0.383466 -0.525835 -0.855065 5 6 0 1.552262 -0.019555 -1.395253 6 6 0 2.710789 0.059583 -0.645898 7 1 0 3.000644 2.172612 0.765404 8 1 0 0.746018 2.666239 0.007803 9 1 0 1.465381 0.630282 -2.249834 10 1 0 2.915408 -0.714303 0.070652 11 1 0 3.584897 0.519046 -1.068208 12 1 0 2.411009 0.713256 1.653648 13 1 0 -1.099334 1.135967 0.385982 14 1 0 -0.059260 0.093920 1.433198 15 1 0 0.447848 -1.341309 -0.158302 16 1 0 -0.517703 -0.510177 -1.439399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382020 0.000000 3 C 2.408920 1.383548 0.000000 4 C 3.208926 2.791071 2.116755 0.000000 5 C 2.793523 2.775887 2.791071 1.383548 0.000000 6 C 2.123209 2.793523 3.208926 2.408920 1.382020 7 H 1.074019 2.128064 3.374368 4.093550 3.401741 8 H 2.109348 1.077101 2.110101 3.326457 3.135615 9 H 3.329010 3.135615 3.326457 2.110101 1.077101 10 H 2.409371 3.251193 3.455418 2.702443 2.118896 11 H 2.557476 3.401741 4.093550 3.374368 2.128064 12 H 1.074343 2.118896 2.702443 3.455418 3.251193 13 H 3.373045 2.127772 1.074150 2.549604 3.396908 14 H 2.705762 2.120568 1.074533 2.411690 3.257301 15 H 3.463667 3.257301 2.411690 1.074533 2.120568 16 H 4.091505 3.396908 2.549604 1.074150 2.127772 6 7 8 9 10 6 C 0.000000 7 H 2.557476 0.000000 8 H 3.329010 2.429190 0.000000 9 H 2.109348 3.718531 3.124024 0.000000 10 H 1.074343 2.970560 4.017247 3.048794 0.000000 11 H 1.074019 2.537275 3.718531 2.429190 1.807309 12 H 2.409371 1.807309 3.048794 4.017247 2.190484 13 H 4.091505 4.245988 2.426948 3.712277 4.431827 14 H 3.463667 3.758979 3.049106 4.022056 3.370223 15 H 2.705762 4.440455 4.022056 3.049106 2.556249 16 H 3.373045 4.943408 3.712277 2.426948 3.756085 11 12 13 14 15 11 H 0.000000 12 H 2.970560 0.000000 13 H 4.943408 3.756085 0.000000 14 H 4.440455 2.556249 1.806731 0.000000 15 H 3.758979 3.370223 2.971012 2.202252 0.000000 16 H 4.245988 4.431827 2.525886 2.971012 1.806731 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372927 1.159178 1.061605 2 6 0 -0.372927 -0.183761 1.387943 3 6 0 0.694049 -1.000555 1.058377 4 6 0 0.694049 -1.000555 -1.058377 5 6 0 -0.372927 -0.183761 -1.387943 6 6 0 -0.372927 1.159178 -1.061605 7 1 0 -1.242213 1.754992 1.268638 8 1 0 -1.325716 -0.654971 1.562012 9 1 0 -1.325716 -0.654971 -1.562012 10 1 0 0.555860 1.698101 -1.095242 11 1 0 -1.242213 1.754992 -1.268638 12 1 0 0.555860 1.698101 1.095242 13 1 0 0.635158 -2.053401 1.262943 14 1 0 1.687738 -0.593891 1.101126 15 1 0 1.687738 -0.593891 -1.101126 16 1 0 0.635158 -2.053401 -1.262943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430700 3.7925335 2.3975051 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2477102804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602723228 A.U. after 10 cycles Convg = 0.8111D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000843071 0.002396648 0.001553237 2 6 0.000978495 -0.000883785 -0.000024654 3 6 -0.001070913 0.000831442 0.000043388 4 6 -0.000693361 -0.000237115 -0.001141517 5 6 0.000601268 0.000183851 0.001159229 6 6 0.000482595 -0.001355281 -0.002607212 7 1 0.000076422 0.000046905 -0.000067618 8 1 0.000155739 -0.000526690 0.000311567 9 1 0.000084839 -0.000326027 0.000534078 10 1 -0.000129655 0.000205226 0.000330274 11 1 0.000059892 0.000093691 -0.000015738 12 1 0.000055610 -0.000319117 -0.000251160 13 1 -0.000122428 0.000081119 0.000229532 14 1 0.000311711 -0.000329053 -0.000355550 15 1 0.000061562 0.000378924 0.000429514 16 1 -0.000008706 -0.000240738 -0.000127369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607212 RMS 0.000748105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001689481 RMS 0.000356242 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23436 0.00585 0.01304 0.01390 0.01996 Eigenvalues --- 0.02833 0.04035 0.04136 0.05295 0.06221 Eigenvalues --- 0.06257 0.06446 0.06635 0.06648 0.07371 Eigenvalues --- 0.07867 0.08210 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10035 0.14885 0.14887 0.16008 Eigenvalues --- 0.16330 0.19256 0.29402 0.34422 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37812 0.38490 0.40682 Eigenvalues --- 0.41506 0.475351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.60725 -0.54865 -0.17439 -0.17439 0.17107 R10 D4 D42 D3 D39 1 0.17107 -0.14375 0.14375 -0.11656 0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.17439 0.00161 -0.23436 2 R2 -0.58342 0.60725 0.00000 0.00585 3 R3 0.00407 0.00426 0.00032 0.01304 4 R4 0.00298 0.00312 0.00000 0.01390 5 R5 -0.05321 0.17107 0.00000 0.01996 6 R6 -0.00002 -0.02157 0.00046 0.02833 7 R7 0.58234 -0.54865 0.00018 0.04035 8 R8 -0.00413 0.00667 0.00000 0.04136 9 R9 -0.00304 0.00293 0.00000 0.05295 10 R10 -0.05321 0.17107 0.00000 0.06221 11 R11 -0.00304 0.00293 0.00011 0.06257 12 R12 -0.00413 0.00667 0.00000 0.06446 13 R13 0.05310 -0.17439 0.00005 0.06635 14 R14 -0.00002 -0.02157 0.00000 0.06648 15 R15 0.00298 0.00312 0.00021 0.07371 16 R16 0.00407 0.00426 0.00000 0.07867 17 A1 0.11016 -0.10415 -0.00005 0.08210 18 A2 -0.04523 0.03525 0.00000 0.08277 19 A3 -0.01549 0.02893 -0.00034 0.08318 20 A4 0.04291 0.00553 0.00000 0.08658 21 A5 0.00050 -0.04710 0.00004 0.09752 22 A6 -0.02152 0.01302 -0.00018 0.10035 23 A7 -0.00003 0.05507 0.00000 0.14885 24 A8 -0.00675 -0.02546 -0.00003 0.14887 25 A9 0.00668 -0.01849 0.00000 0.16008 26 A10 -0.10952 0.09125 -0.00023 0.16330 27 A11 0.04525 -0.04592 0.00000 0.19256 28 A12 0.01642 -0.01218 0.00165 0.29402 29 A13 -0.04332 0.02275 0.00006 0.34422 30 A14 -0.00100 0.02086 0.00000 0.34436 31 A15 0.02194 -0.01419 0.00000 0.34436 32 A16 -0.10952 0.09125 0.00000 0.34439 33 A17 -0.00100 0.02086 0.00000 0.34441 34 A18 -0.04332 0.02275 0.00000 0.34441 35 A19 0.01642 -0.01218 -0.00001 0.34448 36 A20 0.04525 -0.04592 0.00011 0.34477 37 A21 0.02194 -0.01419 0.00000 0.34598 38 A22 -0.00003 0.05507 -0.00176 0.37812 39 A23 0.00668 -0.01849 0.00000 0.38490 40 A24 -0.00675 -0.02546 0.00000 0.40682 41 A25 0.11016 -0.10415 0.00003 0.41506 42 A26 0.00050 -0.04711 -0.00147 0.47535 43 A27 0.04291 0.00553 0.000001000.00000 44 A28 -0.01549 0.02893 0.000001000.00000 45 A29 -0.04523 0.03525 0.000001000.00000 46 A30 -0.02152 0.01302 0.000001000.00000 47 D1 0.05517 -0.06708 0.000001000.00000 48 D2 0.05404 -0.09427 0.000001000.00000 49 D3 0.16451 -0.11656 0.000001000.00000 50 D4 0.16338 -0.14375 0.000001000.00000 51 D5 -0.00593 0.04130 0.000001000.00000 52 D6 -0.00705 0.01411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00349 0.00234 0.000001000.00000 55 D9 0.01299 -0.00079 0.000001000.00000 56 D10 -0.01299 0.00079 0.000001000.00000 57 D11 -0.01648 0.00313 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00349 -0.00234 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01648 -0.00313 0.000001000.00000 62 D16 0.05651 -0.03218 0.000001000.00000 63 D17 0.16533 -0.10226 0.000001000.00000 64 D18 -0.00485 0.04336 0.000001000.00000 65 D19 0.05477 -0.00650 0.000001000.00000 66 D20 0.16360 -0.07658 0.000001000.00000 67 D21 -0.00659 0.06904 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00386 0.01096 0.000001000.00000 70 D24 0.01254 0.00435 0.000001000.00000 71 D25 -0.01254 -0.00435 0.000001000.00000 72 D26 -0.01640 0.00660 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00386 -0.01096 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01640 -0.00660 0.000001000.00000 77 D31 -0.05651 0.03218 0.000001000.00000 78 D32 -0.05477 0.00650 0.000001000.00000 79 D33 0.00485 -0.04336 0.000001000.00000 80 D34 0.00659 -0.06904 0.000001000.00000 81 D35 -0.16533 0.10226 0.000001000.00000 82 D36 -0.16360 0.07658 0.000001000.00000 83 D37 -0.05517 0.06708 0.000001000.00000 84 D38 0.00593 -0.04130 0.000001000.00000 85 D39 -0.16451 0.11656 0.000001000.00000 86 D40 -0.05404 0.09427 0.000001000.00000 87 D41 0.00705 -0.01411 0.000001000.00000 88 D42 -0.16338 0.14375 0.000001000.00000 RFO step: Lambda0=1.099868157D-05 Lambda=-4.09746996D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214347 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R2 4.01228 0.00169 0.00000 0.00219 0.00219 4.01448 R3 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 R5 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R6 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R7 4.00009 0.00030 0.00000 0.01268 0.01268 4.01277 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R10 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R11 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R14 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R15 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.80918 -0.00031 0.00000 -0.00177 -0.00177 1.80741 A2 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A3 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A4 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A5 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A6 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 A7 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A9 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A10 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A11 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A12 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A13 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A14 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A15 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A16 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A17 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A18 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A19 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A20 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A21 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A22 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A23 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A25 1.80918 -0.00031 0.00000 -0.00177 -0.00177 1.80741 A26 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A27 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A28 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A29 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A30 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 D1 1.12254 -0.00027 0.00000 0.00379 0.00379 1.12633 D2 -1.63147 -0.00031 0.00000 -0.00462 -0.00462 -1.63609 D3 3.06803 -0.00014 0.00000 0.00396 0.00396 3.07199 D4 0.31402 -0.00018 0.00000 -0.00445 -0.00445 0.30957 D5 -0.61879 0.00024 0.00000 0.00843 0.00843 -0.61036 D6 2.91039 0.00020 0.00000 0.00002 0.00002 2.91041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00088 0.00088 -2.09568 D9 2.17166 0.00005 0.00000 0.00097 0.00097 2.17263 D10 -2.17166 -0.00005 0.00000 -0.00097 -0.00097 -2.17263 D11 2.01496 -0.00001 0.00000 -0.00008 -0.00009 2.01488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00088 -0.00088 2.09568 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00008 0.00009 -2.01488 D16 -1.12362 0.00018 0.00000 -0.00282 -0.00282 -1.12644 D17 -3.06626 -0.00012 0.00000 0.00253 0.00253 -3.06373 D18 0.62917 -0.00034 0.00000 -0.00638 -0.00638 0.62279 D19 1.63059 0.00021 0.00000 0.00575 0.00574 1.63633 D20 -0.31204 -0.00009 0.00000 0.01109 0.01109 -0.30095 D21 -2.89980 -0.00031 0.00000 0.00218 0.00218 -2.89762 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00013 0.00000 0.00066 0.00066 2.10043 D24 -2.16828 -0.00013 0.00000 0.00118 0.00118 -2.16710 D25 2.16828 0.00013 0.00000 -0.00118 -0.00118 2.16710 D26 -2.01513 0.00000 0.00000 -0.00053 -0.00052 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09978 0.00013 0.00000 -0.00066 -0.00066 -2.10043 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01513 0.00000 0.00000 0.00053 0.00052 2.01565 D31 1.12362 -0.00018 0.00000 0.00282 0.00282 1.12644 D32 -1.63059 -0.00021 0.00000 -0.00575 -0.00574 -1.63633 D33 -0.62917 0.00034 0.00000 0.00638 0.00638 -0.62279 D34 2.89980 0.00031 0.00000 -0.00218 -0.00218 2.89762 D35 3.06626 0.00012 0.00000 -0.00253 -0.00253 3.06373 D36 0.31204 0.00009 0.00000 -0.01109 -0.01109 0.30095 D37 -1.12254 0.00027 0.00000 -0.00379 -0.00379 -1.12633 D38 0.61879 -0.00024 0.00000 -0.00843 -0.00843 0.61036 D39 -3.06803 0.00014 0.00000 -0.00396 -0.00396 -3.07199 D40 1.63147 0.00031 0.00000 0.00462 0.00462 1.63609 D41 -2.91039 -0.00020 0.00000 -0.00002 -0.00002 -2.91041 D42 -0.31402 0.00018 0.00000 0.00445 0.00445 -0.30957 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.002145 0.001200 NO Predicted change in Energy=-1.501867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223311 1.444373 0.888771 2 6 0 0.913505 1.787778 0.610163 3 6 0 -0.105806 0.855361 0.677182 4 6 0 0.383160 -0.528523 -0.857382 5 6 0 1.551924 -0.019089 -1.393439 6 6 0 2.712486 0.059900 -0.646447 7 1 0 3.001605 2.174351 0.765904 8 1 0 0.745124 2.665776 0.010198 9 1 0 1.465240 0.627688 -2.249802 10 1 0 2.916907 -0.711730 0.072631 11 1 0 3.586445 0.519125 -1.069548 12 1 0 2.413781 0.712229 1.651635 13 1 0 -1.100320 1.137371 0.385064 14 1 0 -0.062158 0.094149 1.434260 15 1 0 0.445680 -1.343145 -0.159529 16 1 0 -0.518469 -0.509397 -1.441009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382440 0.000000 3 C 2.411740 1.383072 0.000000 4 C 3.213646 2.792885 2.123466 0.000000 5 C 2.793020 2.772502 2.792885 1.383072 0.000000 6 C 2.124370 2.793020 3.213646 2.411740 1.382440 7 H 1.074107 2.129285 3.376923 4.098394 3.402281 8 H 2.109206 1.076657 2.108685 3.329753 3.135223 9 H 3.330508 3.135223 3.329753 2.108685 1.076657 10 H 2.407475 3.248092 3.458041 2.705247 2.119503 11 H 2.559146 3.402281 4.098394 3.376923 2.129285 12 H 1.074372 2.119503 2.705247 3.458041 3.248092 13 H 3.375574 2.128190 1.074208 2.553349 3.396303 14 H 2.709987 2.121187 1.074484 2.416123 3.257909 15 H 3.468308 3.257909 2.416123 1.074484 2.121187 16 H 4.094197 3.396303 2.553349 1.074208 2.128190 6 7 8 9 10 6 C 0.000000 7 H 2.559146 0.000000 8 H 3.330508 2.429875 0.000000 9 H 2.109206 3.721164 3.127294 0.000000 10 H 1.074372 2.969389 4.015979 3.048782 0.000000 11 H 1.074107 2.539822 3.721164 2.429875 1.807722 12 H 2.407475 1.807722 3.048782 4.015979 2.184960 13 H 4.094197 4.248077 2.425327 3.712734 4.433385 14 H 3.468308 3.763055 3.048430 4.023670 3.373173 15 H 2.709987 4.445443 4.023670 3.048430 2.561161 16 H 3.375574 4.946099 3.712734 2.425327 3.759502 11 12 13 14 15 11 H 0.000000 12 H 2.969389 0.000000 13 H 4.946099 3.759502 0.000000 14 H 4.445443 2.561161 1.807459 0.000000 15 H 3.763055 3.373173 2.973157 2.205420 0.000000 16 H 4.248077 4.433385 2.526844 2.973157 1.807459 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372490 1.160859 1.062185 2 6 0 -0.372490 -0.183061 1.386251 3 6 0 0.693311 -1.002601 1.061733 4 6 0 0.693311 -1.002601 -1.061733 5 6 0 -0.372490 -0.183061 -1.386251 6 6 0 -0.372490 1.160859 -1.062185 7 1 0 -1.241163 1.757487 1.269911 8 1 0 -1.324732 -0.653121 1.563647 9 1 0 -1.324732 -0.653121 -1.563647 10 1 0 0.556881 1.699029 -1.092480 11 1 0 -1.241163 1.757487 -1.269911 12 1 0 0.556881 1.699029 1.092480 13 1 0 0.630877 -2.055856 1.263422 14 1 0 1.688157 -0.598721 1.102710 15 1 0 1.688157 -0.598721 -1.102710 16 1 0 0.630877 -2.055856 -1.263422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357122 3.7903771 2.3940050 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1538840599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602740677 A.U. after 10 cycles Convg = 0.4526D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000975444 0.001405287 0.000928730 2 6 0.000297779 -0.000412006 0.000924378 3 6 -0.000312161 0.001049313 0.000068715 4 6 0.000058749 -0.000000443 -0.001095341 5 6 0.000450190 -0.000843362 0.000446054 6 6 -0.000141129 -0.000956010 -0.001689671 7 1 -0.000120007 0.000056037 -0.000054180 8 1 0.000234919 -0.000359039 -0.000091061 9 1 0.000071939 0.000102229 0.000420430 10 1 -0.000031757 0.000029043 0.000032975 11 1 -0.000108494 0.000023452 -0.000090313 12 1 -0.000008698 -0.000036219 -0.000039393 13 1 0.000007200 0.000184161 0.000376683 14 1 0.000343628 -0.000379637 -0.000441791 15 1 0.000046210 0.000462122 0.000491621 16 1 0.000187076 -0.000324927 -0.000187836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689671 RMS 0.000538285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001571144 RMS 0.000298003 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22791 0.00585 0.00821 0.01394 0.01864 Eigenvalues --- 0.01989 0.04110 0.04115 0.05289 0.06233 Eigenvalues --- 0.06250 0.06436 0.06630 0.06843 0.07361 Eigenvalues --- 0.07866 0.08198 0.08273 0.08336 0.08659 Eigenvalues --- 0.09717 0.10052 0.14935 0.14944 0.15964 Eigenvalues --- 0.17078 0.19257 0.28339 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34450 Eigenvalues --- 0.34486 0.34598 0.37206 0.38485 0.40688 Eigenvalues --- 0.41553 0.471441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.64540 -0.50282 -0.17500 -0.17500 0.16992 R10 D4 D42 A1 A25 1 0.16992 -0.15355 0.15355 -0.11679 -0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.17500 0.00093 -0.22791 2 R2 -0.58263 0.64540 0.00000 0.00585 3 R3 0.00412 0.00373 0.00046 0.00821 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05312 0.16992 -0.00045 0.01864 6 R6 0.00001 -0.02083 0.00000 0.01989 7 R7 0.58325 -0.50282 0.00008 0.04110 8 R8 -0.00408 0.00639 0.00000 0.04115 9 R9 -0.00300 0.00238 0.00000 0.05289 10 R10 -0.05312 0.16992 0.00000 0.06233 11 R11 -0.00300 0.00238 -0.00007 0.06250 12 R12 -0.00408 0.00639 0.00000 0.06436 13 R13 0.05319 -0.17500 0.00000 0.06630 14 R14 0.00001 -0.02083 -0.00021 0.06843 15 R15 0.00303 0.00245 -0.00011 0.07361 16 R16 0.00412 0.00373 0.00000 0.07866 17 A1 0.10963 -0.11679 -0.00017 0.08198 18 A2 -0.04506 0.04140 0.00000 0.08273 19 A3 -0.01515 0.03182 0.00029 0.08336 20 A4 0.04297 -0.00011 0.00000 0.08659 21 A5 0.00089 -0.05796 0.00008 0.09717 22 A6 -0.02130 0.01852 0.00010 0.10052 23 A7 0.00009 0.05963 0.00000 0.14935 24 A8 -0.00677 -0.02306 -0.00004 0.14944 25 A9 0.00675 -0.01820 0.00000 0.15964 26 A10 -0.11005 0.07739 -0.00096 0.17078 27 A11 0.04467 -0.04237 0.00000 0.19257 28 A12 0.01592 -0.00250 0.00107 0.28339 29 A13 -0.04329 0.00525 -0.00003 0.34423 30 A14 -0.00027 0.01853 0.00000 0.34436 31 A15 0.02160 -0.00817 0.00000 0.34436 32 A16 -0.11005 0.07739 -0.00001 0.34439 33 A17 -0.00027 0.01853 0.00000 0.34441 34 A18 -0.04329 0.00525 0.00000 0.34441 35 A19 0.01592 -0.00250 0.00005 0.34450 36 A20 0.04467 -0.04237 -0.00008 0.34486 37 A21 0.02160 -0.00817 0.00000 0.34598 38 A22 0.00009 0.05963 -0.00067 0.37206 39 A23 0.00675 -0.01820 0.00000 0.38485 40 A24 -0.00677 -0.02306 0.00000 0.40688 41 A25 0.10963 -0.11679 -0.00026 0.41553 42 A26 0.00089 -0.05796 -0.00194 0.47144 43 A27 0.04297 -0.00011 0.000001000.00000 44 A28 -0.01515 0.03182 0.000001000.00000 45 A29 -0.04506 0.04140 0.000001000.00000 46 A30 -0.02130 0.01852 0.000001000.00000 47 D1 0.05603 -0.04130 0.000001000.00000 48 D2 0.05443 -0.09090 0.000001000.00000 49 D3 0.16534 -0.10395 0.000001000.00000 50 D4 0.16373 -0.15355 0.000001000.00000 51 D5 -0.00524 0.08646 0.000001000.00000 52 D6 -0.00684 0.03686 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00335 0.00402 0.000001000.00000 55 D9 0.01295 -0.00155 0.000001000.00000 56 D10 -0.01295 0.00155 0.000001000.00000 57 D11 -0.01630 0.00557 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00335 -0.00402 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01630 -0.00557 0.000001000.00000 62 D16 0.05526 -0.05707 0.000001000.00000 63 D17 0.16469 -0.09748 0.000001000.00000 64 D18 -0.00585 0.01077 0.000001000.00000 65 D19 0.05406 -0.00855 0.000001000.00000 66 D20 0.16348 -0.04896 0.000001000.00000 67 D21 -0.00706 0.05929 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00386 0.01734 0.000001000.00000 70 D24 0.01248 0.01392 0.000001000.00000 71 D25 -0.01248 -0.01392 0.000001000.00000 72 D26 -0.01634 0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00386 -0.01734 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00343 0.000001000.00000 77 D31 -0.05526 0.05707 0.000001000.00000 78 D32 -0.05406 0.00855 0.000001000.00000 79 D33 0.00585 -0.01077 0.000001000.00000 80 D34 0.00706 -0.05929 0.000001000.00000 81 D35 -0.16469 0.09748 0.000001000.00000 82 D36 -0.16348 0.04896 0.000001000.00000 83 D37 -0.05603 0.04130 0.000001000.00000 84 D38 0.00524 -0.08646 0.000001000.00000 85 D39 -0.16534 0.10395 0.000001000.00000 86 D40 -0.05443 0.09090 0.000001000.00000 87 D41 0.00684 -0.03686 0.000001000.00000 88 D42 -0.16373 0.15355 0.000001000.00000 RFO step: Lambda0=3.779506956D-06 Lambda=-5.79267023D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414504 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00001865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 ClnCor: largest displacement from symmetrization is 3.73D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R2 4.01448 0.00157 0.00000 0.01843 0.01843 4.03291 R3 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R5 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R6 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R7 4.01277 0.00074 0.00000 0.03189 0.03189 4.04466 R8 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R9 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R10 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R11 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R12 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R13 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R14 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 A1 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A2 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A3 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A4 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A5 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A6 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 A7 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A8 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A9 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296 A10 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A11 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A12 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A13 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75411 A14 1.60894 -0.00052 0.00000 -0.00868 -0.00866 1.60028 A15 1.99896 0.00009 0.00000 0.00407 0.00400 2.00296 A16 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A17 1.60894 -0.00052 0.00000 -0.00868 -0.00866 1.60028 A18 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75411 A19 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A20 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A21 1.99896 0.00009 0.00000 0.00407 0.00400 2.00296 A22 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A23 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296 A24 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A25 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A26 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A27 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A28 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A29 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A30 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 D1 1.12633 -0.00034 0.00000 0.00671 0.00671 1.13304 D2 -1.63609 -0.00019 0.00000 -0.00661 -0.00661 -1.64270 D3 3.07199 -0.00015 0.00000 0.00515 0.00514 3.07713 D4 0.30957 0.00001 0.00000 -0.00817 -0.00817 0.30140 D5 -0.61036 -0.00013 0.00000 0.01124 0.01124 -0.59912 D6 2.91041 0.00003 0.00000 -0.00208 -0.00207 2.90833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09568 0.00002 0.00000 0.00041 0.00040 -2.09528 D9 2.17263 -0.00002 0.00000 -0.00069 -0.00069 2.17194 D10 -2.17263 0.00002 0.00000 0.00069 0.00069 -2.17194 D11 2.01488 0.00004 0.00000 0.00109 0.00109 2.01597 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09568 -0.00002 0.00000 -0.00041 -0.00040 2.09528 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01488 -0.00004 0.00000 -0.00109 -0.00109 -2.01597 D16 -1.12644 0.00028 0.00000 -0.00547 -0.00547 -1.13191 D17 -3.06373 -0.00015 0.00000 0.00392 0.00393 -3.05980 D18 0.62279 -0.00026 0.00000 -0.01671 -0.01673 0.60606 D19 1.63633 0.00010 0.00000 0.00767 0.00768 1.64402 D20 -0.30095 -0.00033 0.00000 0.01706 0.01708 -0.28387 D21 -2.89762 -0.00044 0.00000 -0.00356 -0.00358 -2.90120 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10043 -0.00011 0.00000 0.00153 0.00153 2.10197 D24 -2.16710 -0.00010 0.00000 0.00297 0.00298 -2.16412 D25 2.16710 0.00010 0.00000 -0.00297 -0.00298 2.16412 D26 -2.01565 -0.00001 0.00000 -0.00144 -0.00145 -2.01710 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10043 0.00011 0.00000 -0.00153 -0.00153 -2.10197 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00144 0.00145 2.01710 D31 1.12644 -0.00028 0.00000 0.00547 0.00547 1.13191 D32 -1.63633 -0.00010 0.00000 -0.00767 -0.00768 -1.64402 D33 -0.62279 0.00026 0.00000 0.01671 0.01673 -0.60606 D34 2.89762 0.00044 0.00000 0.00356 0.00358 2.90120 D35 3.06373 0.00015 0.00000 -0.00392 -0.00393 3.05980 D36 0.30095 0.00033 0.00000 -0.01706 -0.01708 0.28387 D37 -1.12633 0.00034 0.00000 -0.00671 -0.00671 -1.13304 D38 0.61036 0.00013 0.00000 -0.01124 -0.01124 0.59912 D39 -3.07199 0.00015 0.00000 -0.00515 -0.00514 -3.07713 D40 1.63609 0.00019 0.00000 0.00661 0.00661 1.64270 D41 -2.91041 -0.00003 0.00000 0.00208 0.00207 -2.90833 D42 -0.30957 -0.00001 0.00000 0.00817 0.00817 -0.30140 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.012840 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-2.717988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221276 1.447380 0.892160 2 6 0 0.912651 1.790067 0.611107 3 6 0 -0.106251 0.860615 0.683977 4 6 0 0.386601 -0.534266 -0.862781 5 6 0 1.552161 -0.019889 -1.395922 6 6 0 2.712697 0.056550 -0.650108 7 1 0 2.999677 2.176883 0.769214 8 1 0 0.743102 2.671183 0.015775 9 1 0 1.466911 0.622642 -2.255816 10 1 0 2.914973 -0.713302 0.071396 11 1 0 3.586583 0.515809 -1.072721 12 1 0 2.411169 0.712576 1.652526 13 1 0 -1.099640 1.139775 0.386571 14 1 0 -0.060147 0.093301 1.434459 15 1 0 0.447289 -1.342856 -0.158070 16 1 0 -0.516638 -0.510251 -1.443113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.409360 1.381069 0.000000 4 C 3.220678 2.802070 2.140340 0.000000 5 C 2.799270 2.777243 2.802070 1.381069 0.000000 6 C 2.134125 2.799270 3.220678 2.409360 1.381639 7 H 1.073870 2.128451 3.374406 4.103888 3.407187 8 H 2.109679 1.076816 2.108567 3.342732 3.144731 9 H 3.340511 3.144731 3.342732 2.108567 1.076816 10 H 2.413175 3.250759 3.461251 2.701371 2.119221 11 H 2.567614 3.407187 4.103888 3.374406 2.128451 12 H 1.074315 2.119221 2.701371 3.461251 3.250759 13 H 3.373237 2.126643 1.073873 2.563631 3.399140 14 H 2.707861 2.122089 1.074300 2.422960 3.259356 15 H 3.469212 3.259356 2.422960 1.074300 2.122089 16 H 4.096583 3.399140 2.563631 1.073873 2.126643 6 7 8 9 10 6 C 0.000000 7 H 2.567614 0.000000 8 H 3.340511 2.429843 0.000000 9 H 2.109679 3.730395 3.143334 0.000000 10 H 1.074315 2.974440 4.021797 3.049187 0.000000 11 H 1.073870 2.548794 3.730395 2.429843 1.808529 12 H 2.413175 1.808529 3.049187 4.021797 2.187903 13 H 4.096583 4.245752 2.424542 3.719788 4.432871 14 H 3.469212 3.761168 3.050140 4.028678 3.370443 15 H 2.707861 4.445571 4.028678 3.050140 2.557040 16 H 3.373237 4.947682 3.719788 2.424542 3.756451 11 12 13 14 15 11 H 0.000000 12 H 2.974440 0.000000 13 H 4.947682 3.756451 0.000000 14 H 4.445571 2.557040 1.809344 0.000000 15 H 3.761168 3.370443 2.975413 2.203676 0.000000 16 H 4.245752 4.432871 2.531841 2.975413 1.809344 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179317 1.204891 1.067063 2 6 0 -0.416066 0.000298 1.388621 3 6 0 0.179317 -1.204467 1.070170 4 6 0 0.179317 -1.204467 -1.070170 5 6 0 -0.416066 0.000298 -1.388621 6 6 0 0.179317 1.204891 -1.067063 7 1 0 -0.335616 2.124158 1.274397 8 1 0 -1.477211 -0.000113 1.571667 9 1 0 -1.477211 -0.000113 -1.571667 10 1 0 1.250998 1.275117 -1.093952 11 1 0 -0.335616 2.124158 -1.274397 12 1 0 1.250998 1.275117 1.093952 13 1 0 -0.343936 -2.121577 1.265921 14 1 0 1.250354 -1.281911 1.101838 15 1 0 1.250354 -1.281911 -1.101838 16 1 0 -0.343936 -2.121577 -1.265921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415467 3.7631786 2.3855427 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9469261952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602762520 A.U. after 13 cycles Convg = 0.4046D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000805392 0.000146160 -0.000296926 2 6 -0.000776667 -0.000316564 0.001225515 3 6 -0.000616040 0.001138914 -0.000642411 4 6 -0.000422686 0.000591680 -0.001249229 5 6 -0.000381446 -0.001435127 -0.000014840 6 6 0.000665029 0.000543418 0.000143586 7 1 0.000078685 0.000064196 0.000057810 8 1 0.000258960 -0.000702182 -0.000232411 9 1 -0.000056602 0.000190928 0.000757943 10 1 0.000082997 -0.000036199 -0.000115610 11 1 0.000108848 -0.000021173 -0.000036854 12 1 0.000024854 0.000128358 0.000066865 13 1 -0.000263811 0.000115532 0.000666483 14 1 0.000338696 -0.000150078 -0.000374386 15 1 0.000133134 0.000431710 0.000270749 16 1 0.000020656 -0.000689574 -0.000226285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435127 RMS 0.000520685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001059545 RMS 0.000306541 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22619 0.00584 0.01019 0.01400 0.01463 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06274 0.06419 0.06598 0.06764 0.07342 Eigenvalues --- 0.07867 0.08202 0.08277 0.08287 0.08666 Eigenvalues --- 0.09702 0.10055 0.14995 0.15009 0.15913 Eigenvalues --- 0.17287 0.19222 0.28429 0.34423 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34488 0.34598 0.37267 0.38512 0.40690 Eigenvalues --- 0.41799 0.471851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.63221 -0.52393 -0.17400 -0.17400 0.17209 R10 D4 D42 A1 A25 1 0.17209 -0.14047 0.14047 -0.11904 -0.11904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05336 -0.17400 -0.00052 -0.22619 2 R2 -0.58138 0.63221 0.00000 0.00584 3 R3 0.00419 0.00367 0.00000 0.01019 4 R4 0.00310 0.00236 0.00000 0.01400 5 R5 -0.05304 0.17209 -0.00032 0.01463 6 R6 0.00007 -0.01994 0.00000 0.01979 7 R7 0.58417 -0.52393 0.00000 0.04095 8 R8 -0.00402 0.00642 -0.00039 0.04467 9 R9 -0.00293 0.00253 0.00000 0.05272 10 R10 -0.05304 0.17209 0.00000 0.06256 11 R11 -0.00293 0.00253 0.00009 0.06274 12 R12 -0.00402 0.00642 0.00000 0.06419 13 R13 0.05336 -0.17400 0.00000 0.06598 14 R14 0.00007 -0.01994 0.00023 0.06764 15 R15 0.00310 0.00236 -0.00013 0.07342 16 R16 0.00419 0.00367 0.00000 0.07867 17 A1 0.10898 -0.11904 -0.00023 0.08202 18 A2 -0.04474 0.04222 0.00000 0.08277 19 A3 -0.01480 0.03081 -0.00011 0.08287 20 A4 0.04294 -0.00491 0.00000 0.08666 21 A5 0.00161 -0.05216 -0.00008 0.09702 22 A6 -0.02107 0.01851 0.00000 0.10055 23 A7 0.00024 0.05434 0.00000 0.14995 24 A8 -0.00690 -0.02377 0.00005 0.15009 25 A9 0.00693 -0.01785 0.00000 0.15913 26 A10 -0.11080 0.07703 -0.00038 0.17287 27 A11 0.04352 -0.03850 0.00000 0.19222 28 A12 0.01466 -0.00489 0.00172 0.28429 29 A13 -0.04301 0.00615 -0.00005 0.34423 30 A14 0.00064 0.01820 0.00000 0.34436 31 A15 0.02075 -0.00796 0.00000 0.34436 32 A16 -0.11080 0.07703 0.00003 0.34440 33 A17 0.00064 0.01820 0.00000 0.34441 34 A18 -0.04301 0.00615 0.00000 0.34441 35 A19 0.01466 -0.00489 -0.00022 0.34461 36 A20 0.04352 -0.03850 0.00006 0.34488 37 A21 0.02075 -0.00796 0.00000 0.34598 38 A22 0.00024 0.05434 -0.00130 0.37267 39 A23 0.00693 -0.01785 0.00000 0.38512 40 A24 -0.00690 -0.02377 0.00000 0.40690 41 A25 0.10898 -0.11904 0.00150 0.41799 42 A26 0.00161 -0.05216 -0.00070 0.47185 43 A27 0.04294 -0.00491 0.000001000.00000 44 A28 -0.01480 0.03081 0.000001000.00000 45 A29 -0.04474 0.04222 0.000001000.00000 46 A30 -0.02107 0.01851 0.000001000.00000 47 D1 0.05760 -0.03601 0.000001000.00000 48 D2 0.05537 -0.07068 0.000001000.00000 49 D3 0.16652 -0.10581 0.000001000.00000 50 D4 0.16429 -0.14047 0.000001000.00000 51 D5 -0.00423 0.08654 0.000001000.00000 52 D6 -0.00646 0.05188 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00329 0.00300 0.000001000.00000 55 D9 0.01274 -0.00340 0.000001000.00000 56 D10 -0.01274 0.00340 0.000001000.00000 57 D11 -0.01603 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00329 -0.00300 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01603 -0.00640 0.000001000.00000 62 D16 0.05406 -0.06367 0.000001000.00000 63 D17 0.16396 -0.10680 0.000001000.00000 64 D18 -0.00718 0.00290 0.000001000.00000 65 D19 0.05351 -0.03022 0.000001000.00000 66 D20 0.16342 -0.07335 0.000001000.00000 67 D21 -0.00773 0.03635 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.01358 0.000001000.00000 70 D24 0.01241 0.01017 0.000001000.00000 71 D25 -0.01241 -0.01017 0.000001000.00000 72 D26 -0.01617 0.00341 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.01358 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01617 -0.00341 0.000001000.00000 77 D31 -0.05406 0.06367 0.000001000.00000 78 D32 -0.05351 0.03022 0.000001000.00000 79 D33 0.00718 -0.00290 0.000001000.00000 80 D34 0.00773 -0.03635 0.000001000.00000 81 D35 -0.16396 0.10680 0.000001000.00000 82 D36 -0.16342 0.07335 0.000001000.00000 83 D37 -0.05760 0.03601 0.000001000.00000 84 D38 0.00423 -0.08654 0.000001000.00000 85 D39 -0.16652 0.10581 0.000001000.00000 86 D40 -0.05537 0.07068 0.000001000.00000 87 D41 0.00646 -0.05188 0.000001000.00000 88 D42 -0.16429 0.14047 0.000001000.00000 RFO step: Lambda0=1.211618822D-06 Lambda=-3.48769167D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255243 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R2 4.03291 -0.00005 0.00000 0.00367 0.00367 4.03659 R3 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R6 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R7 4.04466 0.00070 0.00000 0.00425 0.00425 4.04891 R8 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R9 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R10 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R11 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R12 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R13 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R14 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 A1 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A2 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A3 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A4 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A5 1.59583 0.00002 0.00000 0.00064 0.00065 1.59647 A6 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 A7 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A8 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A9 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A10 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A11 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A12 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A13 1.75411 0.00049 0.00000 0.00175 0.00175 1.75586 A14 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A15 2.00296 -0.00003 0.00000 0.00019 0.00019 2.00316 A16 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A17 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A18 1.75411 0.00049 0.00000 0.00175 0.00175 1.75586 A19 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A20 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A21 2.00296 -0.00003 0.00000 0.00019 0.00019 2.00316 A22 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A23 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A24 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A25 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A26 1.59583 0.00002 0.00000 0.00064 0.00065 1.59647 A27 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A28 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A29 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A30 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 D1 1.13304 -0.00026 0.00000 0.00306 0.00306 1.13609 D2 -1.64270 -0.00002 0.00000 0.00387 0.00387 -1.63883 D3 3.07713 -0.00015 0.00000 -0.00069 -0.00069 3.07645 D4 0.30140 0.00010 0.00000 0.00012 0.00012 0.30152 D5 -0.59912 -0.00022 0.00000 0.00342 0.00342 -0.59570 D6 2.90833 0.00002 0.00000 0.00423 0.00423 2.91256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09528 0.00001 0.00000 -0.00040 -0.00040 -2.09568 D9 2.17194 0.00004 0.00000 -0.00081 -0.00081 2.17113 D10 -2.17194 -0.00004 0.00000 0.00081 0.00081 -2.17113 D11 2.01597 -0.00003 0.00000 0.00041 0.00040 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09528 -0.00001 0.00000 0.00040 0.00040 2.09568 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01597 0.00003 0.00000 -0.00041 -0.00040 -2.01637 D16 -1.13191 0.00029 0.00000 -0.00305 -0.00305 -1.13496 D17 -3.05980 -0.00025 0.00000 -0.00466 -0.00466 -3.06446 D18 0.60606 -0.00018 0.00000 -0.00760 -0.00759 0.59846 D19 1.64402 0.00006 0.00000 -0.00393 -0.00393 1.64008 D20 -0.28387 -0.00049 0.00000 -0.00555 -0.00555 -0.28942 D21 -2.90120 -0.00042 0.00000 -0.00848 -0.00848 -2.90968 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10197 -0.00024 0.00000 -0.00209 -0.00208 2.09988 D24 -2.16412 -0.00027 0.00000 -0.00221 -0.00221 -2.16633 D25 2.16412 0.00027 0.00000 0.00221 0.00221 2.16633 D26 -2.01710 0.00003 0.00000 0.00012 0.00013 -2.01697 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10197 0.00024 0.00000 0.00209 0.00208 -2.09988 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01710 -0.00003 0.00000 -0.00012 -0.00013 2.01697 D31 1.13191 -0.00029 0.00000 0.00305 0.00305 1.13496 D32 -1.64402 -0.00006 0.00000 0.00393 0.00393 -1.64008 D33 -0.60606 0.00018 0.00000 0.00760 0.00759 -0.59846 D34 2.90120 0.00042 0.00000 0.00848 0.00848 2.90968 D35 3.05980 0.00025 0.00000 0.00466 0.00466 3.06446 D36 0.28387 0.00049 0.00000 0.00555 0.00555 0.28942 D37 -1.13304 0.00026 0.00000 -0.00306 -0.00306 -1.13609 D38 0.59912 0.00022 0.00000 -0.00342 -0.00342 0.59570 D39 -3.07713 0.00015 0.00000 0.00069 0.00069 -3.07645 D40 1.64270 0.00002 0.00000 -0.00387 -0.00387 1.63883 D41 -2.90833 -0.00002 0.00000 -0.00423 -0.00423 -2.91256 D42 -0.30140 -0.00010 0.00000 -0.00012 -0.00012 -0.30152 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.009608 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-1.683781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222035 1.447770 0.893395 2 6 0 0.912907 1.788620 0.609900 3 6 0 -0.107990 0.861469 0.684210 4 6 0 0.385380 -0.534878 -0.864175 5 6 0 1.551554 -0.018893 -1.394420 6 6 0 2.713903 0.055673 -0.650277 7 1 0 3.000789 2.176617 0.768122 8 1 0 0.745114 2.666987 0.010691 9 1 0 1.465758 0.627403 -2.250968 10 1 0 2.916842 -0.714427 0.070703 11 1 0 3.587133 0.517131 -1.072052 12 1 0 2.412271 0.713620 1.654239 13 1 0 -1.102033 1.140860 0.388961 14 1 0 -0.060174 0.092774 1.432876 15 1 0 0.446580 -1.341453 -0.157513 16 1 0 -0.517656 -0.513057 -1.445038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411747 1.381073 0.000000 4 C 3.223856 2.801754 2.142591 0.000000 5 C 2.799061 2.773495 2.801754 1.381073 0.000000 6 C 2.136070 2.799061 3.223856 2.411747 1.382159 7 H 1.073950 2.129513 3.376560 4.105723 3.405456 8 H 2.108780 1.076445 2.107441 3.338673 3.136660 9 H 3.336461 3.136660 3.338673 2.107441 1.076445 10 H 2.415507 3.251420 3.465465 2.704539 2.119991 11 H 2.567599 3.405456 4.105723 3.376560 2.129513 12 H 1.074267 2.119991 2.704539 3.465465 3.251420 13 H 3.376104 2.128002 1.073943 2.567264 3.401029 14 H 2.708418 2.121337 1.074095 2.422583 3.256338 15 H 3.469353 3.256338 2.422583 1.074095 2.121337 16 H 4.101100 3.401029 2.567264 1.073943 2.128002 6 7 8 9 10 6 C 0.000000 7 H 2.567599 0.000000 8 H 3.336461 2.429452 0.000000 9 H 2.108780 3.724418 3.129589 0.000000 10 H 1.074267 2.975160 4.019199 3.048984 0.000000 11 H 1.073950 2.546357 3.724418 2.429452 1.808843 12 H 2.415507 1.808843 3.048984 4.019199 2.191232 13 H 4.101100 4.248494 2.425717 3.718388 4.437875 14 H 3.469353 3.762152 3.049208 4.023059 3.371900 15 H 2.708418 4.444951 4.023059 3.049208 2.558795 16 H 3.376104 4.950947 3.718388 2.425717 3.759494 11 12 13 14 15 11 H 0.000000 12 H 2.975160 0.000000 13 H 4.950947 3.759494 0.000000 14 H 4.444951 2.558795 1.809341 0.000000 15 H 3.762152 3.371900 2.976359 2.200714 0.000000 16 H 4.248494 4.437875 2.537812 2.976359 1.809341 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179263 1.206083 1.068035 2 6 0 -0.415876 0.000017 1.386747 3 6 0 0.179263 -1.205662 1.071295 4 6 0 0.179263 -1.205662 -1.071295 5 6 0 -0.415876 0.000017 -1.386747 6 6 0 0.179263 1.206083 -1.068035 7 1 0 -0.337256 2.125045 1.273179 8 1 0 -1.477494 -0.000291 1.564795 9 1 0 -1.477494 -0.000291 -1.564795 10 1 0 1.250804 1.277429 -1.095616 11 1 0 -0.337256 2.125045 -1.273179 12 1 0 1.250804 1.277429 1.095616 13 1 0 -0.342252 -2.123444 1.268906 14 1 0 1.250293 -1.281362 1.100357 15 1 0 1.250293 -1.281362 -1.100357 16 1 0 -0.342252 -2.123444 -1.268906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347699 3.7647275 2.3841937 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9002713238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602784412 A.U. after 10 cycles Convg = 0.3104D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000219595 -0.000298291 -0.000760076 2 6 -0.000703040 -0.000166428 0.001479430 3 6 0.000073059 0.001130480 -0.000438552 4 6 0.000258652 0.000605210 -0.001021014 5 6 -0.000186059 -0.001629600 -0.000143055 6 6 -0.000146185 0.000736948 0.000387883 7 1 -0.000107527 0.000092610 0.000117535 8 1 0.000150572 -0.000309628 -0.000210053 9 1 -0.000028235 0.000196435 0.000351112 10 1 0.000110806 -0.000106499 -0.000144313 11 1 -0.000029211 -0.000129041 -0.000128250 12 1 0.000019062 0.000153157 0.000143615 13 1 -0.000054045 0.000163115 0.000467168 14 1 0.000190570 -0.000165704 -0.000134502 15 1 0.000075862 0.000158943 0.000225494 16 1 0.000156124 -0.000431708 -0.000192422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629600 RMS 0.000477491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000925955 RMS 0.000220420 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22626 0.00584 0.01404 0.01465 0.01568 Eigenvalues --- 0.01979 0.04081 0.04161 0.05267 0.06265 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07316 Eigenvalues --- 0.07866 0.08118 0.08271 0.08286 0.08664 Eigenvalues --- 0.09688 0.10050 0.14997 0.15011 0.15879 Eigenvalues --- 0.17886 0.19222 0.27575 0.34421 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34475 Eigenvalues --- 0.34497 0.34598 0.37143 0.38505 0.40694 Eigenvalues --- 0.41687 0.469731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.59764 -0.56825 0.17682 0.17682 -0.17412 R13 D4 D42 A1 A25 1 -0.17412 -0.13636 0.13636 -0.10819 -0.10819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 -0.17412 -0.00085 -0.22626 2 R2 -0.58162 0.59764 0.00000 0.00584 3 R3 0.00417 0.00383 0.00000 0.01404 4 R4 0.00308 0.00244 -0.00033 0.01465 5 R5 -0.05307 0.17682 0.00016 0.01568 6 R6 0.00006 -0.01827 0.00000 0.01979 7 R7 0.58396 -0.56825 0.00000 0.04081 8 R8 -0.00403 0.00684 -0.00023 0.04161 9 R9 -0.00294 0.00342 0.00000 0.05267 10 R10 -0.05307 0.17682 0.00000 0.06265 11 R11 -0.00294 0.00342 0.00001 0.06278 12 R12 -0.00403 0.00684 0.00000 0.06413 13 R13 0.05334 -0.17412 0.00000 0.06588 14 R14 0.00006 -0.01827 0.00006 0.06766 15 R15 0.00308 0.00244 -0.00009 0.07316 16 R16 0.00417 0.00383 0.00000 0.07866 17 A1 0.10911 -0.10819 -0.00015 0.08118 18 A2 -0.04437 0.03871 0.00000 0.08271 19 A3 -0.01464 0.02710 -0.00002 0.08286 20 A4 0.04296 0.00551 0.00000 0.08664 21 A5 0.00136 -0.05288 -0.00004 0.09688 22 A6 -0.02094 0.01422 0.00001 0.10050 23 A7 0.00018 0.04513 0.00000 0.14997 24 A8 -0.00688 -0.01884 0.00001 0.15011 25 A9 0.00693 -0.01525 0.00000 0.15879 26 A10 -0.11062 0.08951 -0.00057 0.17886 27 A11 0.04350 -0.04705 0.00000 0.19222 28 A12 0.01432 -0.00352 0.00097 0.27575 29 A13 -0.04291 0.00146 0.00000 0.34421 30 A14 0.00046 0.03200 0.00000 0.34436 31 A15 0.02061 -0.01105 0.00000 0.34436 32 A16 -0.11062 0.08951 -0.00001 0.34440 33 A17 0.00046 0.03200 0.00000 0.34441 34 A18 -0.04291 0.00146 0.00000 0.34441 35 A19 0.01432 -0.00352 0.00004 0.34475 36 A20 0.04350 -0.04705 -0.00006 0.34497 37 A21 0.02061 -0.01105 0.00000 0.34598 38 A22 0.00018 0.04513 -0.00043 0.37143 39 A23 0.00693 -0.01525 0.00000 0.38505 40 A24 -0.00688 -0.01884 0.00000 0.40694 41 A25 0.10911 -0.10819 0.00059 0.41687 42 A26 0.00136 -0.05288 -0.00124 0.46973 43 A27 0.04296 0.00551 0.000001000.00000 44 A28 -0.01464 0.02710 0.000001000.00000 45 A29 -0.04437 0.03871 0.000001000.00000 46 A30 -0.02094 0.01422 0.000001000.00000 47 D1 0.05720 -0.05536 0.000001000.00000 48 D2 0.05511 -0.08549 0.000001000.00000 49 D3 0.16640 -0.10623 0.000001000.00000 50 D4 0.16431 -0.13636 0.000001000.00000 51 D5 -0.00452 0.06290 0.000001000.00000 52 D6 -0.00661 0.03277 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00336 0.00511 0.000001000.00000 55 D9 0.01260 0.00191 0.000001000.00000 56 D10 -0.01260 -0.00191 0.000001000.00000 57 D11 -0.01595 0.00320 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00336 -0.00511 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01595 -0.00320 0.000001000.00000 62 D16 0.05422 -0.04496 0.000001000.00000 63 D17 0.16427 -0.08724 0.000001000.00000 64 D18 -0.00696 0.04572 0.000001000.00000 65 D19 0.05354 -0.01556 0.000001000.00000 66 D20 0.16359 -0.05784 0.000001000.00000 67 D21 -0.00764 0.07512 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00360 0.02062 0.000001000.00000 70 D24 0.01249 0.01654 0.000001000.00000 71 D25 -0.01249 -0.01654 0.000001000.00000 72 D26 -0.01609 0.00409 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00360 -0.02062 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01609 -0.00409 0.000001000.00000 77 D31 -0.05422 0.04496 0.000001000.00000 78 D32 -0.05354 0.01556 0.000001000.00000 79 D33 0.00696 -0.04572 0.000001000.00000 80 D34 0.00764 -0.07512 0.000001000.00000 81 D35 -0.16427 0.08724 0.000001000.00000 82 D36 -0.16359 0.05784 0.000001000.00000 83 D37 -0.05720 0.05536 0.000001000.00000 84 D38 0.00452 -0.06290 0.000001000.00000 85 D39 -0.16640 0.10623 0.000001000.00000 86 D40 -0.05511 0.08549 0.000001000.00000 87 D41 0.00661 -0.03277 0.000001000.00000 88 D42 -0.16431 0.13636 0.000001000.00000 RFO step: Lambda0=3.178385490D-06 Lambda=-2.03353027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206787 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R2 4.03659 -0.00001 0.00000 0.00981 0.00981 4.04640 R3 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 R4 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 R5 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R6 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R7 4.04891 0.00093 0.00000 0.00497 0.00497 4.05388 R8 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R9 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R10 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R11 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R12 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R13 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R14 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R15 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 R16 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 A1 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A2 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A3 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A4 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A5 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A6 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 A7 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A8 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A9 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A10 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A11 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A12 2.07721 -0.00006 0.00000 -0.00067 -0.00067 2.07653 A13 1.75586 0.00040 0.00000 0.00289 0.00289 1.75875 A14 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A15 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A16 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A17 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A18 1.75586 0.00040 0.00000 0.00289 0.00289 1.75875 A19 2.07721 -0.00006 0.00000 -0.00067 -0.00067 2.07653 A20 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A21 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A22 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A23 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A24 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A25 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A26 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A27 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A28 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A29 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A30 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D2 -1.63883 -0.00005 0.00000 0.00278 0.00278 -1.63605 D3 3.07645 -0.00007 0.00000 -0.00204 -0.00204 3.07441 D4 0.30152 0.00020 0.00000 -0.00024 -0.00024 0.30128 D5 -0.59570 -0.00034 0.00000 0.00209 0.00209 -0.59361 D6 2.91256 -0.00007 0.00000 0.00389 0.00389 2.91645 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09568 -0.00001 0.00000 -0.00082 -0.00082 -2.09650 D9 2.17113 -0.00001 0.00000 -0.00145 -0.00145 2.16969 D10 -2.17113 0.00001 0.00000 0.00145 0.00145 -2.16969 D11 2.01637 0.00000 0.00000 0.00063 0.00062 2.01700 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09568 0.00001 0.00000 0.00082 0.00082 2.09650 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00063 -0.00062 -2.01700 D16 -1.13496 0.00038 0.00000 -0.00144 -0.00144 -1.13640 D17 -3.06446 -0.00012 0.00000 -0.00519 -0.00519 -3.06965 D18 0.59846 0.00003 0.00000 -0.00635 -0.00635 0.59211 D19 1.64008 0.00010 0.00000 -0.00339 -0.00339 1.63669 D20 -0.28942 -0.00039 0.00000 -0.00714 -0.00714 -0.29656 D21 -2.90968 -0.00024 0.00000 -0.00830 -0.00830 -2.91798 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09988 -0.00014 0.00000 -0.00184 -0.00184 2.09805 D24 -2.16633 -0.00014 0.00000 -0.00192 -0.00192 -2.16825 D25 2.16633 0.00014 0.00000 0.00192 0.00192 2.16825 D26 -2.01697 0.00000 0.00000 0.00008 0.00009 -2.01688 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09988 0.00014 0.00000 0.00184 0.00184 -2.09805 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01697 0.00000 0.00000 -0.00008 -0.00009 2.01688 D31 1.13496 -0.00038 0.00000 0.00144 0.00144 1.13640 D32 -1.64008 -0.00010 0.00000 0.00339 0.00339 -1.63669 D33 -0.59846 -0.00003 0.00000 0.00635 0.00635 -0.59211 D34 2.90968 0.00024 0.00000 0.00830 0.00830 2.91798 D35 3.06446 0.00012 0.00000 0.00519 0.00519 3.06965 D36 0.28942 0.00039 0.00000 0.00714 0.00714 0.29656 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D38 0.59570 0.00034 0.00000 -0.00209 -0.00209 0.59361 D39 -3.07645 0.00007 0.00000 0.00204 0.00204 -3.07441 D40 1.63883 0.00005 0.00000 -0.00278 -0.00278 1.63605 D41 -2.91256 0.00007 0.00000 -0.00389 -0.00389 -2.91645 D42 -0.30152 -0.00020 0.00000 0.00024 0.00024 -0.30128 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.007079 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-8.584549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220870 1.448897 0.895599 2 6 0 0.912671 1.789141 0.610520 3 6 0 -0.108443 0.862835 0.684654 4 6 0 0.385533 -0.535227 -0.865633 5 6 0 1.551706 -0.019470 -1.395017 6 6 0 2.713934 0.053416 -0.651825 7 1 0 2.999674 2.177191 0.768388 8 1 0 0.746491 2.666020 0.008597 9 1 0 1.466003 0.629643 -2.249506 10 1 0 2.916984 -0.716169 0.069707 11 1 0 3.586398 0.516633 -1.072976 12 1 0 2.411544 0.714339 1.655972 13 1 0 -1.103112 1.142988 0.392707 14 1 0 -0.058292 0.091597 1.430716 15 1 0 0.447190 -1.339031 -0.155682 16 1 0 -0.516735 -0.516589 -1.447569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.411155 1.380656 0.000000 4 C 3.226012 2.803496 2.145223 0.000000 5 C 2.801929 2.775179 2.803496 1.380656 0.000000 6 C 2.141262 2.801929 3.226012 2.411155 1.381456 7 H 1.073839 2.128635 3.375639 4.106211 3.406208 8 H 2.107594 1.076497 2.106999 3.338047 3.135341 9 H 3.336568 3.135341 3.338047 2.106999 1.076497 10 H 2.419542 3.253664 3.467654 2.704782 2.120092 11 H 2.570811 3.406208 4.106211 3.375639 2.128635 12 H 1.074290 2.120092 2.704782 3.467654 3.253664 13 H 3.375698 2.127988 1.073818 2.572137 3.405190 14 H 2.706140 2.120647 1.074212 2.421385 3.254104 15 H 3.467517 3.254104 2.421385 1.074212 2.120647 16 H 4.104638 3.405190 2.572137 1.073818 2.127988 6 7 8 9 10 6 C 0.000000 7 H 2.570811 0.000000 8 H 3.336568 2.427564 0.000000 9 H 2.107594 3.722195 3.124669 0.000000 10 H 1.074290 2.977671 4.019201 3.048820 0.000000 11 H 1.073839 2.548003 3.722195 2.427564 1.809320 12 H 2.419542 1.809320 3.048820 4.019201 2.195008 13 H 4.104638 4.247772 2.426561 3.720908 4.440942 14 H 3.467517 3.760258 3.049222 4.019578 3.370030 15 H 2.706140 4.442172 4.019578 3.049222 2.557076 16 H 3.375698 4.952983 3.720908 2.426561 3.759306 11 12 13 14 15 11 H 0.000000 12 H 2.977671 0.000000 13 H 4.952983 3.759306 0.000000 14 H 4.442172 2.557076 1.809567 0.000000 15 H 3.760258 3.370030 2.977345 2.195192 0.000000 16 H 4.247772 4.440942 2.546497 2.977345 1.809567 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179211 1.205689 1.070631 2 6 0 -0.415821 -0.000086 1.387589 3 6 0 0.179211 -1.205465 1.072612 4 6 0 0.179211 -1.205465 -1.072612 5 6 0 -0.415821 -0.000086 -1.387589 6 6 0 0.179211 1.205689 -1.070631 7 1 0 -0.338727 2.124118 1.274001 8 1 0 -1.478040 -0.000005 1.562335 9 1 0 -1.478040 -0.000005 -1.562335 10 1 0 1.250735 1.277892 -1.097504 11 1 0 -0.338727 2.124118 -1.274001 12 1 0 1.250735 1.277892 1.097504 13 1 0 -0.340171 -2.123653 1.273248 14 1 0 1.250599 -1.279184 1.097596 15 1 0 1.250599 -1.279184 -1.097596 16 1 0 -0.340171 -2.123653 -1.273248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367078 3.7572908 2.3817790 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8524731164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602792544 A.U. after 10 cycles Convg = 0.3365D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000530913 -0.000429254 -0.000796150 2 6 -0.000479067 0.000023626 0.000904416 3 6 -0.000100176 0.000372038 -0.000416857 4 6 -0.000116628 0.000418599 -0.000365227 5 6 -0.000120169 -0.000992135 -0.000221944 6 6 0.000080806 0.000844648 0.000616459 7 1 -0.000005555 0.000080806 0.000172538 8 1 0.000029270 -0.000180756 0.000032244 9 1 -0.000017354 -0.000048799 0.000178568 10 1 0.000097467 -0.000043283 -0.000154354 11 1 0.000076710 -0.000152023 -0.000085642 12 1 0.000022769 0.000168129 0.000080078 13 1 -0.000086958 0.000070536 0.000246024 14 1 0.000017327 0.000097174 0.000002033 15 1 0.000045332 0.000017915 -0.000085856 16 1 0.000025314 -0.000247220 -0.000106331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992135 RMS 0.000332863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000526230 RMS 0.000152705 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22067 0.00584 0.01406 0.01552 0.01981 Eigenvalues --- 0.02655 0.03812 0.04073 0.05261 0.06250 Eigenvalues --- 0.06274 0.06410 0.06580 0.06710 0.07281 Eigenvalues --- 0.07862 0.07912 0.08273 0.08275 0.08670 Eigenvalues --- 0.09697 0.10036 0.14990 0.14999 0.15692 Eigenvalues --- 0.15865 0.19219 0.24621 0.34420 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34484 Eigenvalues --- 0.34494 0.34598 0.36520 0.38513 0.40698 Eigenvalues --- 0.40930 0.451981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.62602 -0.54457 -0.18126 -0.18126 0.17230 R13 D42 D4 A1 A25 1 0.17230 -0.11433 0.11433 0.10469 0.10469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.17230 0.00065 -0.22067 2 R2 -0.58218 -0.54457 0.00000 0.00584 3 R3 0.00414 -0.00427 0.00000 0.01406 4 R4 0.00305 -0.00249 0.00008 0.01552 5 R5 -0.05315 -0.18126 0.00000 0.01981 6 R6 0.00003 0.01817 -0.00001 0.02655 7 R7 0.58335 0.62602 -0.00016 0.03812 8 R8 -0.00406 -0.00752 0.00000 0.04073 9 R9 -0.00298 -0.00354 0.00000 0.05261 10 R10 -0.05315 -0.18126 0.00000 0.06250 11 R11 -0.00298 -0.00354 0.00000 0.06274 12 R12 -0.00406 -0.00752 0.00000 0.06410 13 R13 0.05329 0.17230 0.00000 0.06580 14 R14 0.00003 0.01817 0.00018 0.06710 15 R15 0.00305 -0.00249 -0.00004 0.07281 16 R16 0.00414 -0.00427 0.00000 0.07862 17 A1 0.10952 0.10469 -0.00015 0.07912 18 A2 -0.04409 -0.04001 0.00000 0.08273 19 A3 -0.01444 -0.01989 -0.00008 0.08275 20 A4 0.04295 -0.01170 0.00000 0.08670 21 A5 0.00089 0.04461 0.00002 0.09697 22 A6 -0.02079 -0.01024 0.00002 0.10036 23 A7 0.00008 -0.03295 0.00000 0.14990 24 A8 -0.00688 0.01346 0.00007 0.14999 25 A9 0.00691 0.01279 0.00049 0.15692 26 A10 -0.11027 -0.09385 0.00000 0.15865 27 A11 0.04369 0.05278 0.00000 0.19219 28 A12 0.01406 0.00034 0.00087 0.24621 29 A13 -0.04284 0.01579 -0.00002 0.34420 30 A14 0.00001 -0.05497 0.00000 0.34436 31 A15 0.02052 0.01271 0.00000 0.34436 32 A16 -0.11027 -0.09385 -0.00001 0.34440 33 A17 0.00001 -0.05497 0.00000 0.34441 34 A18 -0.04284 0.01579 0.00000 0.34441 35 A19 0.01406 0.00034 -0.00012 0.34484 36 A20 0.04369 0.05278 0.00004 0.34494 37 A21 0.02052 0.01271 0.00000 0.34598 38 A22 0.00008 -0.03295 -0.00052 0.36520 39 A23 0.00691 0.01279 0.00000 0.38513 40 A24 -0.00688 0.01346 0.00000 0.40698 41 A25 0.10952 0.10469 -0.00046 0.40930 42 A26 0.00089 0.04461 0.00019 0.45198 43 A27 0.04295 -0.01170 0.000001000.00000 44 A28 -0.01444 -0.01989 0.000001000.00000 45 A29 -0.04409 -0.04001 0.000001000.00000 46 A30 -0.02079 -0.01024 0.000001000.00000 47 D1 0.05647 0.05700 0.000001000.00000 48 D2 0.05472 0.07433 0.000001000.00000 49 D3 0.16590 0.09699 0.000001000.00000 50 D4 0.16416 0.11433 0.000001000.00000 51 D5 -0.00514 -0.05189 0.000001000.00000 52 D6 -0.00689 -0.03455 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00338 -0.00946 0.000001000.00000 55 D9 0.01259 -0.00762 0.000001000.00000 56 D10 -0.01259 0.00762 0.000001000.00000 57 D11 -0.01596 -0.00183 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00338 0.00946 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01596 0.00183 0.000001000.00000 62 D16 0.05497 0.04369 0.000001000.00000 63 D17 0.16485 0.06502 0.000001000.00000 64 D18 -0.00639 -0.07764 0.000001000.00000 65 D19 0.05394 0.02649 0.000001000.00000 66 D20 0.16382 0.04781 0.000001000.00000 67 D21 -0.00742 -0.09484 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00339 -0.03062 0.000001000.00000 70 D24 0.01264 -0.02795 0.000001000.00000 71 D25 -0.01264 0.02795 0.000001000.00000 72 D26 -0.01603 -0.00267 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00339 0.03062 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01603 0.00267 0.000001000.00000 77 D31 -0.05497 -0.04369 0.000001000.00000 78 D32 -0.05394 -0.02649 0.000001000.00000 79 D33 0.00639 0.07764 0.000001000.00000 80 D34 0.00742 0.09484 0.000001000.00000 81 D35 -0.16485 -0.06502 0.000001000.00000 82 D36 -0.16382 -0.04781 0.000001000.00000 83 D37 -0.05647 -0.05700 0.000001000.00000 84 D38 0.00514 0.05189 0.000001000.00000 85 D39 -0.16590 -0.09699 0.000001000.00000 86 D40 -0.05472 -0.07433 0.000001000.00000 87 D41 0.00689 0.03455 0.000001000.00000 88 D42 -0.16416 -0.11433 0.000001000.00000 RFO step: Lambda0=1.922018177D-06 Lambda=-7.97181206D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122667 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00040 0.00000 0.00021 0.00021 2.61079 R2 4.04640 -0.00022 0.00000 0.00047 0.00047 4.04687 R3 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 R5 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R6 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R7 4.05388 0.00053 0.00000 -0.00186 -0.00186 4.05203 R8 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R9 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R10 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R11 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R12 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R13 2.61057 0.00040 0.00000 0.00021 0.00021 2.61079 R14 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R15 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 R16 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 A1 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A2 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A3 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A4 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A5 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A6 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 A7 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A8 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A9 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A10 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A11 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A12 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07575 A13 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A14 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A15 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A16 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A17 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A18 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A19 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07575 A20 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A21 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A22 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A23 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A24 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A25 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A26 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A27 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A28 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A29 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A30 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 D1 1.13708 -0.00023 0.00000 -0.00186 -0.00186 1.13522 D2 -1.63605 -0.00007 0.00000 -0.00225 -0.00225 -1.63830 D3 3.07441 0.00000 0.00000 -0.00091 -0.00091 3.07350 D4 0.30128 0.00016 0.00000 -0.00130 -0.00130 0.29998 D5 -0.59361 -0.00024 0.00000 -0.00149 -0.00149 -0.59510 D6 2.91645 -0.00008 0.00000 -0.00188 -0.00188 2.91456 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09650 0.00001 0.00000 -0.00014 -0.00014 -2.09664 D9 2.16969 0.00004 0.00000 0.00029 0.00029 2.16997 D10 -2.16969 -0.00004 0.00000 -0.00029 -0.00029 -2.16997 D11 2.01700 -0.00003 0.00000 -0.00043 -0.00043 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09650 -0.00001 0.00000 0.00014 0.00014 2.09664 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01700 0.00003 0.00000 0.00043 0.00043 -2.01657 D16 -1.13640 0.00028 0.00000 0.00164 0.00164 -1.13476 D17 -3.06965 -0.00003 0.00000 -0.00128 -0.00128 -3.07093 D18 0.59211 0.00016 0.00000 0.00151 0.00151 0.59362 D19 1.63669 0.00012 0.00000 0.00205 0.00205 1.63874 D20 -0.29656 -0.00018 0.00000 -0.00087 -0.00087 -0.29742 D21 -2.91798 0.00000 0.00000 0.00192 0.00192 -2.91606 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09805 -0.00009 0.00000 -0.00078 -0.00078 2.09727 D24 -2.16825 -0.00010 0.00000 -0.00120 -0.00120 -2.16945 D25 2.16825 0.00010 0.00000 0.00120 0.00120 2.16945 D26 -2.01688 0.00001 0.00000 0.00042 0.00042 -2.01646 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09805 0.00009 0.00000 0.00078 0.00078 -2.09727 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01688 -0.00001 0.00000 -0.00042 -0.00042 2.01646 D31 1.13640 -0.00028 0.00000 -0.00164 -0.00164 1.13476 D32 -1.63669 -0.00012 0.00000 -0.00205 -0.00205 -1.63874 D33 -0.59211 -0.00016 0.00000 -0.00151 -0.00151 -0.59362 D34 2.91798 0.00000 0.00000 -0.00192 -0.00192 2.91606 D35 3.06965 0.00003 0.00000 0.00128 0.00128 3.07093 D36 0.29656 0.00018 0.00000 0.00087 0.00087 0.29742 D37 -1.13708 0.00023 0.00000 0.00186 0.00186 -1.13522 D38 0.59361 0.00024 0.00000 0.00149 0.00149 0.59510 D39 -3.07441 0.00000 0.00000 0.00091 0.00091 -3.07350 D40 1.63605 0.00007 0.00000 0.00225 0.00225 1.63830 D41 -2.91645 0.00008 0.00000 0.00188 0.00188 -2.91456 D42 -0.30128 -0.00016 0.00000 0.00130 0.00130 -0.29998 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005346 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-3.025921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221265 1.449159 0.895661 2 6 0 0.912650 1.789020 0.611486 3 6 0 -0.109052 0.862681 0.683920 4 6 0 0.384698 -0.534742 -0.865657 5 6 0 1.551972 -0.020404 -1.394953 6 6 0 2.714386 0.053516 -0.651943 7 1 0 2.999605 2.178044 0.768653 8 1 0 0.746140 2.667034 0.011426 9 1 0 1.466935 0.627025 -2.250704 10 1 0 2.918154 -0.715388 0.070016 11 1 0 3.586681 0.516490 -1.073814 12 1 0 2.412927 0.714516 1.655612 13 1 0 -1.103948 1.143967 0.393633 14 1 0 -0.059116 0.091226 1.429687 15 1 0 0.446000 -1.338365 -0.155561 16 1 0 -0.516880 -0.517564 -1.448810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412295 1.381024 0.000000 4 C 3.226621 2.803668 2.144241 0.000000 5 C 2.802585 2.776427 2.803668 1.381024 0.000000 6 C 2.141510 2.802585 3.226621 2.412295 1.381570 7 H 1.073880 2.128715 3.376554 4.107058 3.407347 8 H 2.107388 1.076432 2.106963 3.339354 3.138406 9 H 3.338342 3.138406 3.339354 2.106963 1.076432 10 H 2.419216 3.253813 3.468596 2.706754 2.120281 11 H 2.571588 3.407347 4.107058 3.376554 2.128715 12 H 1.074225 2.120281 2.706754 3.468596 3.253813 13 H 3.376716 2.128431 1.073874 2.572924 3.407155 14 H 2.707268 2.120445 1.074153 2.420209 3.253715 15 H 3.467985 3.253715 2.420209 1.074153 2.120445 16 H 4.106334 3.407155 2.572924 1.073874 2.128431 6 7 8 9 10 6 C 0.000000 7 H 2.571588 0.000000 8 H 3.338342 2.427058 0.000000 9 H 2.107388 3.724413 3.130242 0.000000 10 H 1.074225 2.977697 4.020181 3.048582 0.000000 11 H 1.073880 2.549530 3.724413 2.427058 1.809088 12 H 2.419216 1.809088 3.048582 4.020181 2.194082 13 H 4.106334 4.248424 2.426652 3.724135 4.442885 14 H 3.467985 3.761323 3.048719 4.020098 3.370975 15 H 2.707268 4.442995 4.020098 3.048719 2.559400 16 H 3.376716 4.954707 3.724135 2.426652 3.761040 11 12 13 14 15 11 H 0.000000 12 H 2.977697 0.000000 13 H 4.954707 3.761040 0.000000 14 H 4.442995 2.559400 1.809238 0.000000 15 H 3.761323 3.370975 2.977569 2.193601 0.000000 16 H 4.248424 4.442885 2.549495 2.977569 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178890 1.206211 1.070755 2 6 0 -0.415115 -0.000069 1.388214 3 6 0 0.178890 -1.206083 1.072121 4 6 0 0.178890 -1.206083 -1.072121 5 6 0 -0.415115 -0.000069 -1.388214 6 6 0 0.178890 1.206211 -1.070755 7 1 0 -0.339528 2.124276 1.274765 8 1 0 -1.476910 -0.000028 1.565121 9 1 0 -1.476910 -0.000028 -1.565121 10 1 0 1.250291 1.279474 -1.097041 11 1 0 -0.339528 2.124276 -1.274765 12 1 0 1.250291 1.279474 1.097041 13 1 0 -0.340056 -2.124148 1.274748 14 1 0 1.250217 -1.279927 1.096800 15 1 0 1.250217 -1.279927 -1.096800 16 1 0 -0.340056 -2.124148 -1.274748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345075 3.7568220 2.3803213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170569790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602797049 A.U. after 10 cycles Convg = 0.2112D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000190440 -0.000342711 -0.000672557 2 6 -0.000380335 0.000067567 0.000804746 3 6 0.000150119 0.000294543 -0.000331769 4 6 0.000112184 0.000401906 -0.000212716 5 6 -0.000051890 -0.000862004 -0.000226039 6 6 -0.000156453 0.000639073 0.000416125 7 1 -0.000042621 0.000070786 0.000135922 8 1 0.000038819 -0.000151814 -0.000054798 9 1 -0.000029100 0.000040412 0.000158358 10 1 0.000060742 -0.000056800 -0.000088788 11 1 0.000028381 -0.000130166 -0.000086909 12 1 0.000007702 0.000093313 0.000077669 13 1 -0.000016537 0.000078671 0.000161569 14 1 -0.000000359 0.000038999 0.000044835 15 1 0.000026306 -0.000036468 -0.000038850 16 1 0.000062602 -0.000145308 -0.000086797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862004 RMS 0.000268173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367239 RMS 0.000100811 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20458 0.00584 0.01405 0.01472 0.01921 Eigenvalues --- 0.01980 0.03583 0.04070 0.05259 0.06180 Eigenvalues --- 0.06249 0.06276 0.06412 0.06584 0.07236 Eigenvalues --- 0.07608 0.07858 0.08244 0.08275 0.08675 Eigenvalues --- 0.09713 0.10034 0.12393 0.14994 0.15015 Eigenvalues --- 0.15873 0.19230 0.22551 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34486 Eigenvalues --- 0.34507 0.34598 0.35818 0.38513 0.40339 Eigenvalues --- 0.40703 0.454921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.61008 -0.55382 -0.17690 -0.17690 0.17566 R13 A1 A25 D38 D5 1 0.17566 0.11862 0.11862 0.09539 -0.09539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.17566 0.00055 -0.20458 2 R2 -0.58247 -0.55382 0.00000 0.00584 3 R3 0.00412 -0.00390 0.00000 0.01405 4 R4 0.00304 -0.00292 -0.00027 0.01472 5 R5 -0.05316 -0.17690 -0.00022 0.01921 6 R6 0.00002 0.02058 0.00000 0.01980 7 R7 0.58321 0.61008 0.00012 0.03583 8 R8 -0.00408 -0.00712 0.00000 0.04070 9 R9 -0.00299 -0.00360 0.00000 0.05259 10 R10 -0.05316 -0.17690 0.00015 0.06180 11 R11 -0.00299 -0.00360 0.00005 0.06249 12 R12 -0.00408 -0.00712 0.00000 0.06276 13 R13 0.05325 0.17566 0.00000 0.06412 14 R14 0.00002 0.02058 0.00000 0.06584 15 R15 0.00304 -0.00292 -0.00006 0.07236 16 R16 0.00412 -0.00390 -0.00010 0.07608 17 A1 0.10966 0.11862 0.00000 0.07858 18 A2 -0.04418 -0.04692 -0.00003 0.08244 19 A3 -0.01442 -0.01370 0.00000 0.08275 20 A4 0.04298 -0.00963 0.00000 0.08675 21 A5 0.00068 0.04192 0.00000 0.09713 22 A6 -0.02079 -0.01654 0.00003 0.10034 23 A7 0.00005 -0.02283 0.00044 0.12393 24 A8 -0.00685 0.00725 0.00000 0.14994 25 A9 0.00688 0.00991 -0.00002 0.15015 26 A10 -0.11014 -0.07860 0.00000 0.15873 27 A11 0.04395 0.06088 0.00000 0.19230 28 A12 0.01415 -0.02040 0.00026 0.22551 29 A13 -0.04289 0.06498 -0.00001 0.34417 30 A14 -0.00013 -0.07559 0.00000 0.34436 31 A15 0.02061 0.00179 0.00000 0.34436 32 A16 -0.11014 -0.07860 -0.00001 0.34439 33 A17 -0.00013 -0.07559 0.00000 0.34441 34 A18 -0.04289 0.06498 0.00000 0.34441 35 A19 0.01415 -0.02040 -0.00002 0.34486 36 A20 0.04395 0.06088 0.00001 0.34507 37 A21 0.02061 0.00179 0.00000 0.34598 38 A22 0.00005 -0.02283 -0.00022 0.35818 39 A23 0.00688 0.00991 0.00000 0.38513 40 A24 -0.00685 0.00725 -0.00022 0.40339 41 A25 0.10966 0.11862 0.00000 0.40703 42 A26 0.00068 0.04192 -0.00024 0.45492 43 A27 0.04298 -0.00963 0.000001000.00000 44 A28 -0.01442 -0.01370 0.000001000.00000 45 A29 -0.04418 -0.04692 0.000001000.00000 46 A30 -0.02079 -0.01654 0.000001000.00000 47 D1 0.05608 0.02065 0.000001000.00000 48 D2 0.05448 0.03564 0.000001000.00000 49 D3 0.16564 0.06974 0.000001000.00000 50 D4 0.16404 0.08473 0.000001000.00000 51 D5 -0.00539 -0.09539 0.000001000.00000 52 D6 -0.00700 -0.08040 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00332 -0.01739 0.000001000.00000 55 D9 0.01271 -0.00876 0.000001000.00000 56 D10 -0.01271 0.00876 0.000001000.00000 57 D11 -0.01602 -0.00863 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00332 0.01739 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01602 0.00863 0.000001000.00000 62 D16 0.05513 0.07914 0.000001000.00000 63 D17 0.16498 0.02480 0.000001000.00000 64 D18 -0.00618 -0.06425 0.000001000.00000 65 D19 0.05397 0.06362 0.000001000.00000 66 D20 0.16383 0.00928 0.000001000.00000 67 D21 -0.00733 -0.07977 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00330 -0.05561 0.000001000.00000 70 D24 0.01277 -0.06309 0.000001000.00000 71 D25 -0.01277 0.06309 0.000001000.00000 72 D26 -0.01607 0.00747 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00330 0.05561 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 -0.00747 0.000001000.00000 77 D31 -0.05513 -0.07914 0.000001000.00000 78 D32 -0.05397 -0.06362 0.000001000.00000 79 D33 0.00618 0.06425 0.000001000.00000 80 D34 0.00733 0.07977 0.000001000.00000 81 D35 -0.16498 -0.02480 0.000001000.00000 82 D36 -0.16383 -0.00928 0.000001000.00000 83 D37 -0.05608 -0.02065 0.000001000.00000 84 D38 0.00539 0.09539 0.000001000.00000 85 D39 -0.16564 -0.06974 0.000001000.00000 86 D40 -0.05448 -0.03564 0.000001000.00000 87 D41 0.00700 0.08040 0.000001000.00000 88 D42 -0.16404 -0.08473 0.000001000.00000 RFO step: Lambda0=1.485646716D-06 Lambda=-1.06585835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180171 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 3.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R2 4.04687 -0.00014 0.00000 -0.00239 -0.00239 4.04448 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R5 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R6 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R7 4.05203 0.00037 0.00000 -0.00772 -0.00772 4.04431 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R10 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R11 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R14 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R15 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A2 2.08889 -0.00006 0.00000 -0.00081 -0.00082 2.08807 A3 2.07458 -0.00001 0.00000 0.00022 0.00022 2.07480 A4 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A5 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A6 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 A7 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A8 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A9 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A10 1.80173 0.00002 0.00000 0.00273 0.00273 1.80445 A11 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A12 2.07575 -0.00003 0.00000 -0.00192 -0.00192 2.07382 A13 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480 A14 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A15 2.00300 0.00000 0.00000 -0.00141 -0.00142 2.00158 A16 1.80173 0.00002 0.00000 0.00273 0.00273 1.80445 A17 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A18 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480 A19 2.07575 -0.00003 0.00000 -0.00192 -0.00192 2.07382 A20 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A21 2.00300 0.00000 0.00000 -0.00141 -0.00142 2.00158 A22 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A23 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A24 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A25 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A26 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A27 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A28 2.07458 -0.00001 0.00000 0.00022 0.00022 2.07480 A29 2.08889 -0.00006 0.00000 -0.00081 -0.00082 2.08807 A30 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 D1 1.13522 -0.00017 0.00000 -0.00480 -0.00480 1.13042 D2 -1.63830 -0.00001 0.00000 -0.00192 -0.00192 -1.64022 D3 3.07350 0.00001 0.00000 -0.00245 -0.00245 3.07105 D4 0.29998 0.00016 0.00000 0.00043 0.00043 0.30041 D5 -0.59510 -0.00019 0.00000 -0.00544 -0.00544 -0.60054 D6 2.91456 -0.00004 0.00000 -0.00255 -0.00255 2.91201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09664 0.00001 0.00000 -0.00040 -0.00040 -2.09704 D9 2.16997 0.00001 0.00000 0.00031 0.00031 2.17028 D10 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028 D11 2.01657 -0.00001 0.00000 -0.00071 -0.00071 2.01586 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09664 -0.00001 0.00000 0.00040 0.00040 2.09704 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 0.00001 0.00000 0.00071 0.00071 -2.01586 D16 -1.13476 0.00020 0.00000 0.00433 0.00433 -1.13043 D17 -3.07093 -0.00001 0.00000 -0.00250 -0.00250 -3.07343 D18 0.59362 0.00015 0.00000 0.00615 0.00615 0.59977 D19 1.63874 0.00005 0.00000 0.00144 0.00144 1.64018 D20 -0.29742 -0.00016 0.00000 -0.00539 -0.00539 -0.30281 D21 -2.91606 0.00000 0.00000 0.00326 0.00326 -2.91280 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09727 -0.00004 0.00000 -0.00135 -0.00136 2.09592 D24 -2.16945 -0.00004 0.00000 -0.00215 -0.00215 -2.17160 D25 2.16945 0.00004 0.00000 0.00215 0.00215 2.17160 D26 -2.01646 0.00000 0.00000 0.00080 0.00080 -2.01566 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09727 0.00004 0.00000 0.00135 0.00136 -2.09592 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01646 0.00000 0.00000 -0.00080 -0.00080 2.01566 D31 1.13476 -0.00020 0.00000 -0.00433 -0.00433 1.13043 D32 -1.63874 -0.00005 0.00000 -0.00144 -0.00144 -1.64018 D33 -0.59362 -0.00015 0.00000 -0.00615 -0.00615 -0.59977 D34 2.91606 0.00000 0.00000 -0.00326 -0.00326 2.91280 D35 3.07093 0.00001 0.00000 0.00250 0.00250 3.07343 D36 0.29742 0.00016 0.00000 0.00539 0.00539 0.30281 D37 -1.13522 0.00017 0.00000 0.00480 0.00480 -1.13042 D38 0.59510 0.00019 0.00000 0.00544 0.00544 0.60054 D39 -3.07350 -0.00001 0.00000 0.00245 0.00245 -3.07105 D40 1.63830 0.00001 0.00000 0.00192 0.00192 1.64022 D41 -2.91456 0.00004 0.00000 0.00255 0.00255 -2.91201 D42 -0.29998 -0.00016 0.00000 -0.00043 -0.00043 -0.30041 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007577 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-4.585239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221051 1.448806 0.895036 2 6 0 0.912440 1.789504 0.613326 3 6 0 -0.108861 0.861962 0.681804 4 6 0 0.383949 -0.532799 -0.864822 5 6 0 1.552542 -0.022128 -1.395560 6 6 0 2.713881 0.053988 -0.651654 7 1 0 2.998765 2.178544 0.768811 8 1 0 0.745728 2.668956 0.015436 9 1 0 1.468477 0.623414 -2.252829 10 1 0 2.918562 -0.714333 0.070696 11 1 0 3.586132 0.516165 -1.074572 12 1 0 2.413834 0.714157 1.654724 13 1 0 -1.104364 1.145325 0.395557 14 1 0 -0.059019 0.090929 1.428197 15 1 0 0.445502 -1.336977 -0.155182 16 1 0 -0.516204 -0.519297 -1.450314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.412124 1.381332 0.000000 4 C 3.224718 2.803091 2.140157 0.000000 5 C 2.803102 2.779814 2.803091 1.381332 0.000000 6 C 2.140245 2.803102 3.224718 2.412124 1.381267 7 H 1.073913 2.127975 3.376136 4.105777 3.408668 8 H 2.106903 1.076429 2.107035 3.340206 3.143849 9 H 3.340164 3.143849 3.340206 2.107035 1.076429 10 H 2.417691 3.253947 3.467484 2.707842 2.120157 11 H 2.571502 3.408668 4.105777 3.376136 2.127975 12 H 1.074244 2.120157 2.707842 3.467484 3.253947 13 H 3.376383 2.128353 1.073899 2.572884 3.410307 14 H 2.706808 2.119647 1.074280 2.417270 3.253232 15 H 3.466428 3.253232 2.417270 1.074280 2.119647 16 H 4.106904 3.410307 2.572884 1.073899 2.128353 6 7 8 9 10 6 C 0.000000 7 H 2.571502 0.000000 8 H 3.340164 2.425748 0.000000 9 H 2.106903 3.726999 3.138731 0.000000 10 H 1.074244 2.977001 4.021306 3.048127 0.000000 11 H 1.073913 2.550798 3.726999 2.425748 1.808705 12 H 2.417691 1.808705 3.048127 4.021306 2.191912 13 H 4.106904 4.247649 2.426681 3.729055 4.443849 14 H 3.466428 3.760714 3.047906 4.020788 3.370051 15 H 2.706808 4.442049 4.020788 3.047906 2.560221 16 H 3.376383 4.955590 3.729055 2.426681 3.761533 11 12 13 14 15 11 H 0.000000 12 H 2.977001 0.000000 13 H 4.955590 3.761533 0.000000 14 H 4.442049 2.560221 1.808547 0.000000 15 H 3.760714 3.370051 2.977788 2.191015 0.000000 16 H 4.247649 4.443849 2.554239 2.977788 1.808547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178382 1.206014 1.070123 2 6 0 -0.414177 -0.000017 1.389907 3 6 0 0.178382 -1.206110 1.070079 4 6 0 0.178382 -1.206110 -1.070079 5 6 0 -0.414177 -0.000017 -1.389907 6 6 0 0.178382 1.206014 -1.070123 7 1 0 -0.340456 2.123596 1.275399 8 1 0 -1.475542 0.000058 1.569366 9 1 0 -1.475542 0.000058 -1.569366 10 1 0 1.249719 1.280650 -1.095956 11 1 0 -0.340456 2.123596 -1.275399 12 1 0 1.249719 1.280650 1.095956 13 1 0 -0.339088 -2.124053 1.277120 14 1 0 1.249846 -1.279571 1.095507 15 1 0 1.249846 -1.279571 -1.095507 16 1 0 -0.339088 -2.124053 -1.277120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366495 3.7577483 2.3803786 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8400005946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801398 A.U. after 10 cycles Convg = 0.4142D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000159345 0.000063969 -0.000095346 2 6 -0.000049861 0.000139636 0.000160405 3 6 -0.000091959 -0.000130298 0.000018029 4 6 -0.000115314 -0.000064198 0.000091326 5 6 0.000050721 -0.000145035 -0.000155262 6 6 0.000129913 0.000147266 -0.000002979 7 1 0.000008877 0.000029029 0.000080312 8 1 0.000031983 -0.000119620 -0.000064964 9 1 -0.000028932 0.000052783 0.000126210 10 1 -0.000021864 0.000010418 -0.000014361 11 1 0.000043378 -0.000068615 -0.000027963 12 1 -0.000021198 0.000008534 -0.000016451 13 1 -0.000009062 0.000015112 -0.000042849 14 1 -0.000036766 0.000018096 -0.000012014 15 1 -0.000031434 0.000003006 -0.000028747 16 1 -0.000017827 0.000039917 -0.000015344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160405 RMS 0.000077388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157788 RMS 0.000050400 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20500 0.00583 0.01400 0.01576 0.01899 Eigenvalues --- 0.01982 0.03901 0.04074 0.05259 0.06224 Eigenvalues --- 0.06273 0.06275 0.06421 0.06596 0.07256 Eigenvalues --- 0.07601 0.07850 0.08236 0.08281 0.08684 Eigenvalues --- 0.09746 0.10044 0.12441 0.14981 0.15002 Eigenvalues --- 0.15906 0.19248 0.22526 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34490 Eigenvalues --- 0.34515 0.34598 0.35832 0.38516 0.40364 Eigenvalues --- 0.40707 0.458631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.59125 -0.58201 -0.17751 -0.17751 0.17661 R13 A1 A25 D38 D5 1 0.17661 0.11808 0.11808 0.09719 -0.09719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17661 -0.00009 -0.20500 2 R2 -0.58304 -0.58201 0.00000 0.00583 3 R3 0.00409 -0.00380 0.00000 0.01400 4 R4 0.00301 -0.00193 -0.00002 0.01576 5 R5 -0.05320 -0.17751 -0.00005 0.01899 6 R6 -0.00001 0.02092 0.00000 0.01982 7 R7 0.58279 0.59125 0.00012 0.03901 8 R8 -0.00411 -0.00700 0.00000 0.04074 9 R9 -0.00302 -0.00323 0.00000 0.05259 10 R10 -0.05320 -0.17751 0.00004 0.06224 11 R11 -0.00302 -0.00323 -0.00003 0.06273 12 R12 -0.00411 -0.00700 0.00000 0.06275 13 R13 0.05317 0.17661 0.00000 0.06421 14 R14 -0.00001 0.02092 0.00000 0.06596 15 R15 0.00301 -0.00193 0.00001 0.07256 16 R16 0.00409 -0.00380 -0.00004 0.07601 17 A1 0.11001 0.11808 0.00000 0.07850 18 A2 -0.04446 -0.04595 0.00004 0.08236 19 A3 -0.01452 -0.01860 0.00000 0.08281 20 A4 0.04302 -0.01075 0.00000 0.08684 21 A5 0.00031 0.05145 -0.00002 0.09746 22 A6 -0.02087 -0.01695 0.00002 0.10044 23 A7 -0.00003 -0.03124 0.00014 0.12441 24 A8 -0.00680 0.01148 0.00000 0.14981 25 A9 0.00680 0.01248 -0.00002 0.15002 26 A10 -0.10985 -0.08065 0.00000 0.15906 27 A11 0.04464 0.05680 0.00000 0.19248 28 A12 0.01453 -0.01456 0.00026 0.22526 29 A13 -0.04297 0.04578 0.00000 0.34417 30 A14 -0.00055 -0.05886 0.00000 0.34436 31 A15 0.02092 0.00368 0.00000 0.34436 32 A16 -0.10985 -0.08065 -0.00001 0.34439 33 A17 -0.00055 -0.05886 0.00000 0.34441 34 A18 -0.04297 0.04578 0.00000 0.34441 35 A19 0.01453 -0.01456 -0.00002 0.34490 36 A20 0.04464 0.05680 -0.00004 0.34515 37 A21 0.02092 0.00368 0.00000 0.34598 38 A22 -0.00003 -0.03124 -0.00014 0.35832 39 A23 0.00680 0.01248 0.00000 0.38516 40 A24 -0.00680 0.01148 0.00003 0.40364 41 A25 0.11001 0.11808 0.00000 0.40707 42 A26 0.00031 0.05145 0.00029 0.45863 43 A27 0.04302 -0.01075 0.000001000.00000 44 A28 -0.01452 -0.01860 0.000001000.00000 45 A29 -0.04446 -0.04595 0.000001000.00000 46 A30 -0.02087 -0.01695 0.000001000.00000 47 D1 0.05536 0.02833 0.000001000.00000 48 D2 0.05406 0.04738 0.000001000.00000 49 D3 0.16504 0.07603 0.000001000.00000 50 D4 0.16375 0.09507 0.000001000.00000 51 D5 -0.00590 -0.09719 0.000001000.00000 52 D6 -0.00720 -0.07814 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00324 -0.01511 0.000001000.00000 55 D9 0.01295 -0.00813 0.000001000.00000 56 D10 -0.01295 0.00813 0.000001000.00000 57 D11 -0.01619 -0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00324 0.01511 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01619 0.00698 0.000001000.00000 62 D16 0.05567 0.07203 0.000001000.00000 63 D17 0.16527 0.04466 0.000001000.00000 64 D18 -0.00561 -0.05072 0.000001000.00000 65 D19 0.05422 0.05278 0.000001000.00000 66 D20 0.16382 0.02541 0.000001000.00000 67 D21 -0.00707 -0.06997 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00318 -0.04548 0.000001000.00000 70 D24 0.01301 -0.04969 0.000001000.00000 71 D25 -0.01301 0.04969 0.000001000.00000 72 D26 -0.01619 0.00421 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00318 0.04548 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00421 0.000001000.00000 77 D31 -0.05567 -0.07204 0.000001000.00000 78 D32 -0.05422 -0.05278 0.000001000.00000 79 D33 0.00561 0.05072 0.000001000.00000 80 D34 0.00707 0.06997 0.000001000.00000 81 D35 -0.16527 -0.04466 0.000001000.00000 82 D36 -0.16382 -0.02541 0.000001000.00000 83 D37 -0.05536 -0.02833 0.000001000.00000 84 D38 0.00590 0.09719 0.000001000.00000 85 D39 -0.16504 -0.07603 0.000001000.00000 86 D40 -0.05406 -0.04738 0.000001000.00000 87 D41 0.00720 0.07814 0.000001000.00000 88 D42 -0.16375 -0.09507 0.000001000.00000 RFO step: Lambda0=4.040373862D-08 Lambda=-1.31955786D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055395 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 8.97D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R2 4.04448 0.00007 0.00000 -0.00072 -0.00072 4.04376 R3 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R4 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R6 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04431 -0.00003 0.00000 -0.00036 -0.00036 4.04395 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R10 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R11 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R14 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R16 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 A1 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A2 2.08807 0.00001 0.00000 0.00014 0.00014 2.08822 A3 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A4 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A5 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A6 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 A7 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A8 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A9 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A10 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A11 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A12 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A13 1.76480 -0.00001 0.00000 -0.00039 -0.00039 1.76442 A14 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A15 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A16 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A17 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A18 1.76480 -0.00001 0.00000 -0.00039 -0.00039 1.76442 A19 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A20 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A21 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A22 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A23 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A24 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A25 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A26 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A27 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A28 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A29 2.08807 0.00001 0.00000 0.00014 0.00014 2.08822 A30 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 D1 1.13042 -0.00002 0.00000 -0.00007 -0.00007 1.13035 D2 -1.64022 0.00003 0.00000 0.00131 0.00131 -1.63891 D3 3.07105 0.00002 0.00000 0.00035 0.00035 3.07140 D4 0.30041 0.00007 0.00000 0.00174 0.00174 0.30215 D5 -0.60054 -0.00001 0.00000 -0.00040 -0.00040 -0.60094 D6 2.91201 0.00004 0.00000 0.00098 0.00098 2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09704 0.00002 0.00000 0.00020 0.00020 -2.09684 D9 2.17028 0.00002 0.00000 0.00028 0.00028 2.17056 D10 -2.17028 -0.00002 0.00000 -0.00028 -0.00028 -2.17056 D11 2.01586 0.00000 0.00000 -0.00007 -0.00007 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09704 -0.00002 0.00000 -0.00020 -0.00020 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01586 0.00000 0.00000 0.00007 0.00007 -2.01579 D16 -1.13043 0.00001 0.00000 0.00010 0.00010 -1.13033 D17 -3.07343 0.00005 0.00000 0.00071 0.00071 -3.07272 D18 0.59977 0.00003 0.00000 0.00066 0.00066 0.60044 D19 1.64018 -0.00004 0.00000 -0.00129 -0.00129 1.63890 D20 -0.30281 0.00000 0.00000 -0.00068 -0.00068 -0.30349 D21 -2.91280 -0.00002 0.00000 -0.00072 -0.00072 -2.91352 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09592 0.00003 0.00000 0.00040 0.00040 2.09632 D24 -2.17160 0.00003 0.00000 0.00036 0.00036 -2.17125 D25 2.17160 -0.00003 0.00000 -0.00036 -0.00036 2.17125 D26 -2.01566 0.00000 0.00000 0.00004 0.00004 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09592 -0.00003 0.00000 -0.00040 -0.00040 -2.09632 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01566 0.00000 0.00000 -0.00004 -0.00004 2.01562 D31 1.13043 -0.00001 0.00000 -0.00010 -0.00010 1.13033 D32 -1.64018 0.00004 0.00000 0.00129 0.00129 -1.63890 D33 -0.59977 -0.00003 0.00000 -0.00066 -0.00066 -0.60044 D34 2.91280 0.00002 0.00000 0.00072 0.00072 2.91352 D35 3.07343 -0.00005 0.00000 -0.00071 -0.00071 3.07272 D36 0.30281 0.00000 0.00000 0.00068 0.00068 0.30349 D37 -1.13042 0.00002 0.00000 0.00007 0.00007 -1.13035 D38 0.60054 0.00001 0.00000 0.00040 0.00040 0.60094 D39 -3.07105 -0.00002 0.00000 -0.00035 -0.00035 -3.07140 D40 1.64022 -0.00003 0.00000 -0.00131 -0.00131 1.63891 D41 -2.91201 -0.00004 0.00000 -0.00098 -0.00098 -2.91299 D42 -0.30041 -0.00007 0.00000 -0.00174 -0.00174 -0.30215 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-6.395545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221452 1.448815 0.894892 2 6 0 0.912475 1.789287 0.613326 3 6 0 -0.109026 0.861713 0.681844 4 6 0 0.383740 -0.532924 -0.864644 5 6 0 1.552508 -0.022149 -1.395344 6 6 0 2.714194 0.054245 -0.651523 7 1 0 2.999063 2.178738 0.768906 8 1 0 0.745927 2.667992 0.014361 9 1 0 1.468009 0.624341 -2.251807 10 1 0 2.919034 -0.714282 0.070520 11 1 0 3.586488 0.516194 -1.074659 12 1 0 2.414213 0.714472 1.654841 13 1 0 -1.104383 1.145148 0.395023 14 1 0 -0.059759 0.090919 1.428481 15 1 0 0.444932 -1.337467 -0.155432 16 1 0 -0.516452 -0.518826 -1.450130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381528 0.000000 3 C 2.412718 1.381504 0.000000 4 C 3.224972 2.802966 2.139966 0.000000 5 C 2.802928 2.779514 2.802966 1.381504 0.000000 6 C 2.139865 2.802928 3.224972 2.412718 1.381528 7 H 1.073936 2.128315 3.376737 4.106277 3.408871 8 H 2.106869 1.076391 2.106922 3.339115 3.142404 9 H 3.339034 3.142404 3.339115 2.106922 1.076391 10 H 2.417685 3.254040 3.467942 2.708346 2.120188 11 H 2.571427 3.408871 4.106277 3.376737 2.128315 12 H 1.074216 2.120188 2.708346 3.467942 3.254040 13 H 3.376871 2.128447 1.073935 2.572391 3.409849 14 H 2.707863 2.119946 1.074252 2.417497 3.253641 15 H 3.467358 3.253641 2.417497 1.074252 2.119946 16 H 4.106928 3.409849 2.572391 1.073935 2.128447 6 7 8 9 10 6 C 0.000000 7 H 2.571427 0.000000 8 H 3.339034 2.425969 0.000000 9 H 2.106869 3.726256 3.135830 0.000000 10 H 1.074216 2.977199 4.020612 3.048047 0.000000 11 H 1.073936 2.551049 3.726256 2.425969 1.808592 12 H 2.417685 1.808592 3.048047 4.020612 2.192317 13 H 4.106928 4.248101 2.426438 3.727485 4.444172 14 H 3.467358 3.761704 3.047977 4.020340 3.371292 15 H 2.707863 4.443161 4.020340 3.047977 2.561366 16 H 3.376871 4.955786 3.727485 2.426438 3.762066 11 12 13 14 15 11 H 0.000000 12 H 2.977199 0.000000 13 H 4.955786 3.762066 0.000000 14 H 4.443161 2.561366 1.808501 0.000000 15 H 3.761704 3.371292 2.977710 2.191753 0.000000 16 H 4.248101 4.444172 2.553245 2.977710 1.808501 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691903 1.004167 1.069932 2 6 0 -0.371686 0.182516 1.389757 3 6 0 -0.371686 -1.161470 1.069983 4 6 0 -0.371686 -1.161470 -1.069983 5 6 0 -0.371686 0.182516 -1.389757 6 6 0 0.691903 1.004167 -1.069932 7 1 0 0.630801 2.056468 1.275524 8 1 0 -1.324493 0.650530 1.567915 9 1 0 -1.324493 0.650530 -1.567915 10 1 0 1.686382 0.598873 -1.096158 11 1 0 0.630801 2.056468 -1.275524 12 1 0 1.686382 0.598873 1.096158 13 1 0 -1.241213 -1.756920 1.276623 14 1 0 0.557340 -1.700226 1.095876 15 1 0 0.557340 -1.700226 -1.095876 16 1 0 -1.241213 -1.756920 -1.276623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349093 3.7587162 2.3802563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8297357082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802197 A.U. after 13 cycles Convg = 0.7764D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000056165 0.000040255 -0.000104878 2 6 0.000003770 -0.000008595 0.000135904 3 6 0.000047755 0.000030246 0.000021320 4 6 0.000058864 -0.000001196 -0.000013545 5 6 0.000046021 -0.000128176 0.000003303 6 6 -0.000073032 0.000087992 -0.000051943 7 1 -0.000023089 0.000026907 0.000042766 8 1 0.000010959 -0.000056373 -0.000034413 9 1 -0.000018575 0.000027217 0.000058279 10 1 -0.000008880 -0.000012547 0.000013136 11 1 0.000001668 -0.000043162 -0.000034932 12 1 -0.000007332 -0.000016927 0.000008278 13 1 0.000017521 0.000022197 -0.000028425 14 1 -0.000006226 -0.000001466 -0.000000362 15 1 -0.000006127 -0.000001748 -0.000000675 16 1 0.000012865 0.000035375 -0.000013812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135904 RMS 0.000044538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095668 RMS 0.000025459 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20125 0.00583 0.01282 0.01401 0.01715 Eigenvalues --- 0.01983 0.03274 0.04074 0.05261 0.06139 Eigenvalues --- 0.06177 0.06273 0.06422 0.06597 0.07261 Eigenvalues --- 0.07552 0.07850 0.08214 0.08281 0.08682 Eigenvalues --- 0.09746 0.10110 0.11176 0.14975 0.14993 Eigenvalues --- 0.15906 0.19251 0.21898 0.34416 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34537 0.34598 0.35633 0.38515 0.40348 Eigenvalues --- 0.40708 0.468011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60585 -0.56827 -0.17886 -0.17886 0.17545 R13 A1 A25 D38 D5 1 0.17545 0.11682 0.11682 0.09483 -0.09483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17545 -0.00002 -0.20125 2 R2 -0.58299 -0.56827 0.00000 0.00583 3 R3 0.00410 -0.00384 0.00008 0.01282 4 R4 0.00301 -0.00157 0.00000 0.01401 5 R5 -0.05319 -0.17886 0.00000 0.01715 6 R6 0.00000 0.02050 0.00000 0.01983 7 R7 0.58288 0.60585 0.00005 0.03274 8 R8 -0.00410 -0.00707 0.00000 0.04074 9 R9 -0.00302 -0.00300 0.00000 0.05261 10 R10 -0.05319 -0.17886 -0.00001 0.06139 11 R11 -0.00302 -0.00300 0.00001 0.06177 12 R12 -0.00410 -0.00707 0.00000 0.06273 13 R13 0.05318 0.17545 0.00000 0.06422 14 R14 0.00000 0.02050 0.00000 0.06597 15 R15 0.00301 -0.00157 0.00000 0.07261 16 R16 0.00410 -0.00384 -0.00002 0.07552 17 A1 0.10995 0.11682 0.00000 0.07850 18 A2 -0.04450 -0.04678 0.00001 0.08214 19 A3 -0.01456 -0.01641 0.00000 0.08281 20 A4 0.04303 -0.01299 0.00000 0.08682 21 A5 0.00036 0.04998 -0.00001 0.09746 22 A6 -0.02090 -0.01578 -0.00001 0.10110 23 A7 -0.00001 -0.02726 0.00010 0.11176 24 A8 -0.00678 0.00984 0.00000 0.14975 25 A9 0.00679 0.01140 0.00000 0.14993 26 A10 -0.10988 -0.08203 0.00000 0.15906 27 A11 0.04460 0.05751 0.00000 0.19251 28 A12 0.01456 -0.01556 0.00008 0.21898 29 A13 -0.04301 0.05109 0.00000 0.34416 30 A14 -0.00047 -0.06188 0.00000 0.34436 31 A15 0.02092 0.00343 0.00000 0.34436 32 A16 -0.10988 -0.08203 0.00001 0.34440 33 A17 -0.00047 -0.06188 0.00000 0.34441 34 A18 -0.04301 0.05109 0.00000 0.34441 35 A19 0.01456 -0.01556 0.00001 0.34496 36 A20 0.04460 0.05751 0.00001 0.34537 37 A21 0.02092 0.00343 0.00000 0.34598 38 A22 -0.00001 -0.02726 -0.00005 0.35633 39 A23 0.00679 0.01140 0.00000 0.38515 40 A24 -0.00678 0.00984 0.00000 0.40348 41 A25 0.10995 0.11682 0.00000 0.40708 42 A26 0.00036 0.04998 -0.00017 0.46801 43 A27 0.04303 -0.01299 0.000001000.00000 44 A28 -0.01456 -0.01641 0.000001000.00000 45 A29 -0.04450 -0.04678 0.000001000.00000 46 A30 -0.02090 -0.01578 0.000001000.00000 47 D1 0.05542 0.02888 0.000001000.00000 48 D2 0.05407 0.04427 0.000001000.00000 49 D3 0.16510 0.07253 0.000001000.00000 50 D4 0.16376 0.08793 0.000001000.00000 51 D5 -0.00582 -0.09483 0.000001000.00000 52 D6 -0.00716 -0.07944 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00324 -0.01682 0.000001000.00000 55 D9 0.01295 -0.01045 0.000001000.00000 56 D10 -0.01295 0.01045 0.000001000.00000 57 D11 -0.01619 -0.00637 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00324 0.01682 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01619 0.00637 0.000001000.00000 62 D16 0.05556 0.07151 0.000001000.00000 63 D17 0.16520 0.03815 0.000001000.00000 64 D18 -0.00569 -0.05604 0.000001000.00000 65 D19 0.05415 0.05580 0.000001000.00000 66 D20 0.16379 0.02244 0.000001000.00000 67 D21 -0.00711 -0.07176 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00320 -0.04769 0.000001000.00000 70 D24 0.01299 -0.05218 0.000001000.00000 71 D25 -0.01299 0.05218 0.000001000.00000 72 D26 -0.01619 0.00450 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00320 0.04769 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00450 0.000001000.00000 77 D31 -0.05556 -0.07151 0.000001000.00000 78 D32 -0.05415 -0.05580 0.000001000.00000 79 D33 0.00569 0.05604 0.000001000.00000 80 D34 0.00711 0.07176 0.000001000.00000 81 D35 -0.16520 -0.03815 0.000001000.00000 82 D36 -0.16379 -0.02244 0.000001000.00000 83 D37 -0.05542 -0.02888 0.000001000.00000 84 D38 0.00582 0.09483 0.000001000.00000 85 D39 -0.16510 -0.07253 0.000001000.00000 86 D40 -0.05407 -0.04427 0.000001000.00000 87 D41 0.00716 0.07944 0.000001000.00000 88 D42 -0.16376 -0.08793 0.000001000.00000 RFO step: Lambda0=2.264035237D-09 Lambda=-7.40930166D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056215 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.31D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R2 4.04376 0.00004 0.00000 -0.00058 -0.00058 4.04318 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R5 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R6 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R7 4.04395 0.00001 0.00000 -0.00058 -0.00058 4.04337 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R10 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R14 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R15 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 A1 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A2 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A3 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A4 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A5 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A6 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 A7 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A8 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A9 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A10 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A11 2.08847 -0.00002 0.00000 -0.00042 -0.00042 2.08805 A12 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437 A13 1.76442 0.00000 0.00000 -0.00038 -0.00038 1.76404 A14 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A15 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A16 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A17 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A18 1.76442 0.00000 0.00000 -0.00038 -0.00038 1.76404 A19 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437 A20 2.08847 -0.00002 0.00000 -0.00042 -0.00042 2.08805 A21 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A22 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A23 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A24 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A25 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A26 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A27 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A28 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A29 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 D1 1.13035 -0.00002 0.00000 -0.00023 -0.00023 1.13012 D2 -1.63891 0.00001 0.00000 0.00165 0.00165 -1.63726 D3 3.07140 0.00002 0.00000 0.00048 0.00048 3.07188 D4 0.30215 0.00005 0.00000 0.00236 0.00236 0.30451 D5 -0.60094 -0.00001 0.00000 -0.00035 -0.00035 -0.60129 D6 2.91299 0.00002 0.00000 0.00153 0.00153 2.91452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00019 0.00019 -2.09665 D9 2.17056 0.00000 0.00000 0.00013 0.00013 2.17069 D10 -2.17056 0.00000 0.00000 -0.00013 -0.00013 -2.17069 D11 2.01579 0.00001 0.00000 0.00006 0.00006 2.01585 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00019 -0.00019 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01579 -0.00001 0.00000 -0.00006 -0.00006 -2.01585 D16 -1.13033 0.00002 0.00000 0.00023 0.00022 -1.13010 D17 -3.07272 0.00003 0.00000 0.00084 0.00084 -3.07188 D18 0.60044 0.00002 0.00000 0.00084 0.00084 0.60128 D19 1.63890 -0.00001 0.00000 -0.00163 -0.00163 1.63727 D20 -0.30349 0.00000 0.00000 -0.00101 -0.00101 -0.30451 D21 -2.91352 -0.00001 0.00000 -0.00101 -0.00101 -2.91453 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09632 0.00002 0.00000 0.00042 0.00042 2.09673 D24 -2.17125 0.00003 0.00000 0.00059 0.00059 -2.17066 D25 2.17125 -0.00003 0.00000 -0.00059 -0.00059 2.17066 D26 -2.01562 -0.00001 0.00000 -0.00017 -0.00017 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09632 -0.00002 0.00000 -0.00042 -0.00042 -2.09673 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00017 0.00017 2.01579 D31 1.13033 -0.00002 0.00000 -0.00023 -0.00022 1.13010 D32 -1.63890 0.00001 0.00000 0.00163 0.00163 -1.63727 D33 -0.60044 -0.00002 0.00000 -0.00084 -0.00084 -0.60128 D34 2.91352 0.00001 0.00000 0.00101 0.00101 2.91453 D35 3.07272 -0.00003 0.00000 -0.00084 -0.00084 3.07188 D36 0.30349 0.00000 0.00000 0.00101 0.00101 0.30451 D37 -1.13035 0.00002 0.00000 0.00023 0.00023 -1.13012 D38 0.60094 0.00001 0.00000 0.00035 0.00035 0.60129 D39 -3.07140 -0.00002 0.00000 -0.00048 -0.00048 -3.07188 D40 1.63891 -0.00001 0.00000 -0.00165 -0.00165 1.63726 D41 -2.91299 -0.00002 0.00000 -0.00153 -0.00153 -2.91452 D42 -0.30215 -0.00005 0.00000 -0.00236 -0.00236 -0.30451 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-3.693127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221477 1.448777 0.894722 2 6 0 0.912522 1.789061 0.613435 3 6 0 -0.108802 0.861518 0.681878 4 6 0 0.383893 -0.532918 -0.864388 5 6 0 1.552519 -0.022272 -1.395120 6 6 0 2.714149 0.054407 -0.651471 7 1 0 2.998796 2.179073 0.769146 8 1 0 0.746109 2.666871 0.013172 9 1 0 1.467438 0.625347 -2.250638 10 1 0 2.919064 -0.714240 0.070510 11 1 0 3.586430 0.515938 -1.075075 12 1 0 2.414250 0.714497 1.654811 13 1 0 -1.103916 1.145149 0.394406 14 1 0 -0.060046 0.090929 1.428762 15 1 0 0.444771 -1.337817 -0.155549 16 1 0 -0.516239 -0.518105 -1.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 2.106560 1.076365 2.106499 3.337658 3.140872 9 H 3.337649 3.140872 3.337658 2.106499 1.076365 10 H 2.417560 3.253842 3.467673 2.708137 2.119985 11 H 2.571650 3.409059 4.106220 3.376496 2.128119 12 H 1.074274 2.119985 2.708137 3.467673 3.253842 13 H 3.376499 2.128055 1.073936 2.571779 3.409094 14 H 2.708191 2.119976 1.074254 2.417603 3.253843 15 H 3.467688 3.253843 2.417603 1.074254 2.119976 16 H 4.106238 3.409094 2.571779 1.073936 2.128055 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 3.337649 2.425705 0.000000 9 H 2.106560 3.725348 3.132566 0.000000 10 H 1.074274 2.977534 4.019568 3.047858 0.000000 11 H 1.073930 2.551956 3.725348 2.425705 1.808612 12 H 2.417560 1.808612 3.047858 4.019568 2.192290 13 H 4.106238 4.247548 2.425606 3.725361 4.443715 14 H 3.467688 3.761908 3.047829 4.019552 3.371682 15 H 2.708191 4.443716 4.019552 3.047829 2.561655 16 H 3.376499 4.955262 3.725361 2.425606 3.761857 11 12 13 14 15 11 H 0.000000 12 H 2.977534 0.000000 13 H 4.955262 3.761857 0.000000 14 H 4.443716 2.561655 1.808573 0.000000 15 H 3.761908 3.371682 2.977583 2.192304 0.000000 16 H 4.247548 4.443715 2.552140 2.977583 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389678 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389678 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340283 2.123789 1.275978 8 1 0 -1.475690 -0.000032 1.566283 9 1 0 -1.475690 -0.000032 -1.566283 10 1 0 1.249721 1.280804 -1.096145 11 1 0 -0.340283 2.123789 -1.275978 12 1 0 1.249721 1.280804 1.096145 13 1 0 -0.340293 -2.123759 1.276070 14 1 0 1.249698 -1.280851 1.096152 15 1 0 1.249698 -1.280851 -1.096152 16 1 0 -0.340293 -2.123759 -1.276070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355541 3.7596495 2.3807488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497501643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802391 A.U. after 13 cycles Convg = 0.6562D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000073118 -0.000011759 0.000036718 2 6 0.000013657 0.000029345 -0.000059465 3 6 -0.000099234 -0.000019746 0.000043440 4 6 -0.000080180 -0.000073674 -0.000016360 5 6 0.000001225 0.000064529 -0.000020450 6 6 0.000074055 -0.000014411 0.000033777 7 1 0.000006787 0.000001484 0.000003160 8 1 -0.000006351 0.000025479 0.000025450 9 1 0.000010440 -0.000022043 -0.000027246 10 1 0.000006965 0.000010316 -0.000012691 11 1 0.000007565 -0.000000716 0.000000721 12 1 0.000005098 0.000015598 -0.000006834 13 1 -0.000003931 -0.000007215 -0.000004451 14 1 -0.000000512 -0.000001011 -0.000002340 15 1 -0.000001540 0.000001898 0.000000886 16 1 -0.000007161 0.000001927 0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099234 RMS 0.000032498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105295 RMS 0.000022511 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20008 0.00583 0.01401 0.01485 0.01682 Eigenvalues --- 0.01985 0.03067 0.04075 0.05262 0.06109 Eigenvalues --- 0.06272 0.06370 0.06423 0.06597 0.07253 Eigenvalues --- 0.07516 0.07850 0.08201 0.08280 0.08682 Eigenvalues --- 0.09566 0.09774 0.10221 0.14967 0.14984 Eigenvalues --- 0.15907 0.19253 0.21490 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34498 Eigenvalues --- 0.34540 0.34598 0.35493 0.38515 0.40339 Eigenvalues --- 0.40708 0.468251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60236 -0.57298 -0.17907 -0.17907 0.17587 R13 A1 A25 D38 D5 1 0.17587 0.11690 0.11690 0.09770 -0.09770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17587 0.00001 -0.20008 2 R2 -0.58293 -0.57298 0.00000 0.00583 3 R3 0.00410 -0.00379 0.00000 0.01401 4 R4 0.00301 -0.00119 -0.00004 0.01485 5 R5 -0.05318 -0.17907 0.00000 0.01682 6 R6 0.00000 0.02053 0.00000 0.01985 7 R7 0.58295 0.60236 0.00000 0.03067 8 R8 -0.00410 -0.00699 0.00000 0.04075 9 R9 -0.00301 -0.00267 0.00000 0.05262 10 R10 -0.05318 -0.17907 0.00000 0.06109 11 R11 -0.00301 -0.00267 0.00000 0.06272 12 R12 -0.00410 -0.00699 0.00000 0.06370 13 R13 0.05318 0.17587 0.00000 0.06423 14 R14 0.00000 0.02053 0.00000 0.06597 15 R15 0.00301 -0.00119 0.00000 0.07253 16 R16 0.00410 -0.00379 0.00003 0.07516 17 A1 0.10992 0.11690 0.00000 0.07850 18 A2 -0.04457 -0.04719 0.00001 0.08201 19 A3 -0.01459 -0.01687 0.00000 0.08280 20 A4 0.04305 -0.01447 0.00000 0.08682 21 A5 0.00041 0.05299 -0.00001 0.09566 22 A6 -0.02093 -0.01577 0.00001 0.09774 23 A7 0.00000 -0.02813 0.00002 0.10221 24 A8 -0.00676 0.00988 0.00000 0.14967 25 A9 0.00677 0.01134 -0.00001 0.14984 26 A10 -0.10993 -0.08215 0.00000 0.15907 27 A11 0.04457 0.05641 0.00000 0.19253 28 A12 0.01459 -0.01549 0.00001 0.21490 29 A13 -0.04305 0.04995 0.00000 0.34417 30 A14 -0.00039 -0.05735 0.00000 0.34436 31 A15 0.02093 0.00295 0.00000 0.34436 32 A16 -0.10993 -0.08215 -0.00001 0.34440 33 A17 -0.00039 -0.05735 0.00000 0.34441 34 A18 -0.04305 0.04995 0.00000 0.34441 35 A19 0.01459 -0.01549 -0.00001 0.34498 36 A20 0.04457 0.05641 -0.00001 0.34540 37 A21 0.02093 0.00295 0.00000 0.34598 38 A22 0.00000 -0.02813 0.00002 0.35493 39 A23 0.00677 0.01134 0.00000 0.38515 40 A24 -0.00676 0.00988 0.00004 0.40339 41 A25 0.10992 0.11690 0.00000 0.40708 42 A26 0.00041 0.05299 0.00020 0.46825 43 A27 0.04305 -0.01447 0.000001000.00000 44 A28 -0.01459 -0.01687 0.000001000.00000 45 A29 -0.04457 -0.04719 0.000001000.00000 46 A30 -0.02093 -0.01577 0.000001000.00000 47 D1 0.05549 0.02944 0.000001000.00000 48 D2 0.05411 0.04740 0.000001000.00000 49 D3 0.16514 0.07111 0.000001000.00000 50 D4 0.16376 0.08907 0.000001000.00000 51 D5 -0.00575 -0.09770 0.000001000.00000 52 D6 -0.00713 -0.07974 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00323 -0.01724 0.000001000.00000 55 D9 0.01297 -0.01142 0.000001000.00000 56 D10 -0.01297 0.01142 0.000001000.00000 57 D11 -0.01620 -0.00582 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00323 0.01724 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01620 0.00582 0.000001000.00000 62 D16 0.05547 0.07102 0.000001000.00000 63 D17 0.16512 0.03967 0.000001000.00000 64 D18 -0.00577 -0.05127 0.000001000.00000 65 D19 0.05410 0.05277 0.000001000.00000 66 D20 0.16375 0.02142 0.000001000.00000 67 D21 -0.00714 -0.06953 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.04640 0.000001000.00000 70 D24 0.01298 -0.05047 0.000001000.00000 71 D25 -0.01298 0.05047 0.000001000.00000 72 D26 -0.01620 0.00406 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.04640 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00406 0.000001000.00000 77 D31 -0.05547 -0.07102 0.000001000.00000 78 D32 -0.05410 -0.05277 0.000001000.00000 79 D33 0.00577 0.05127 0.000001000.00000 80 D34 0.00714 0.06953 0.000001000.00000 81 D35 -0.16512 -0.03967 0.000001000.00000 82 D36 -0.16375 -0.02142 0.000001000.00000 83 D37 -0.05549 -0.02944 0.000001000.00000 84 D38 0.00575 0.09770 0.000001000.00000 85 D39 -0.16514 -0.07111 0.000001000.00000 86 D40 -0.05411 -0.04740 0.000001000.00000 87 D41 0.00713 0.07974 0.000001000.00000 88 D42 -0.16376 -0.08907 0.000001000.00000 RFO step: Lambda0=4.129381004D-10 Lambda=-1.95507296D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025783 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R2 4.04318 0.00001 0.00000 0.00065 0.00065 4.04383 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R5 2.61037 0.00011 0.00000 0.00015 0.00015 2.61052 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R7 4.04337 0.00003 0.00000 0.00070 0.00070 4.04406 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R10 2.61037 0.00011 0.00000 0.00015 0.00015 2.61052 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A2 2.08809 0.00000 0.00000 0.00002 0.00002 2.08811 A3 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A4 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A5 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A8 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A9 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A10 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A11 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A12 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A13 1.76404 0.00000 0.00000 -0.00001 -0.00001 1.76403 A14 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A15 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A16 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A17 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A18 1.76404 0.00000 0.00000 -0.00001 -0.00001 1.76403 A19 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A20 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A21 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A22 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A23 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A24 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A25 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A26 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A27 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A28 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A29 2.08809 0.00000 0.00000 0.00002 0.00002 2.08811 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13012 0.00000 0.00000 0.00004 0.00004 1.13016 D2 -1.63726 -0.00001 0.00000 -0.00069 -0.00069 -1.63794 D3 3.07188 0.00000 0.00000 0.00002 0.00002 3.07191 D4 0.30451 -0.00001 0.00000 -0.00071 -0.00071 0.30380 D5 -0.60129 0.00000 0.00000 0.00023 0.00023 -0.60106 D6 2.91452 -0.00001 0.00000 -0.00050 -0.00050 2.91402 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00000 0.00000 -0.00003 -0.00003 -2.09668 D9 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D11 2.01585 0.00000 0.00000 -0.00004 -0.00004 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01585 0.00000 0.00000 0.00004 0.00004 -2.01580 D16 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13014 D17 -3.07188 0.00000 0.00000 0.00000 0.00000 -3.07189 D18 0.60128 -0.00001 0.00000 -0.00031 -0.00031 0.60097 D19 1.63727 0.00002 0.00000 0.00069 0.00069 1.63796 D20 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30378 D21 -2.91453 0.00001 0.00000 0.00042 0.00042 -2.91412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09673 0.00000 0.00000 -0.00001 -0.00001 2.09673 D24 -2.17066 -0.00001 0.00000 -0.00003 -0.00003 -2.17069 D25 2.17066 0.00001 0.00000 0.00003 0.00003 2.17069 D26 -2.01579 0.00000 0.00000 0.00002 0.00002 -2.01577 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09673 0.00000 0.00000 0.00001 0.00001 -2.09673 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577 D31 1.13010 0.00000 0.00000 0.00004 0.00004 1.13014 D32 -1.63727 -0.00002 0.00000 -0.00069 -0.00069 -1.63796 D33 -0.60128 0.00001 0.00000 0.00031 0.00031 -0.60097 D34 2.91453 -0.00001 0.00000 -0.00042 -0.00042 2.91412 D35 3.07188 0.00000 0.00000 0.00000 0.00000 3.07189 D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30378 D37 -1.13012 0.00000 0.00000 -0.00004 -0.00004 -1.13016 D38 0.60129 0.00000 0.00000 -0.00023 -0.00023 0.60106 D39 -3.07188 0.00000 0.00000 -0.00002 -0.00002 -3.07191 D40 1.63726 0.00001 0.00000 0.00069 0.00069 1.63794 D41 -2.91452 0.00001 0.00000 0.00050 0.00050 -2.91402 D42 -0.30451 0.00001 0.00000 0.00071 0.00071 -0.30380 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-9.754740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1396 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3898 61.0382 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 121.8702 112.9109 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8472 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0698 98.0318 111.4156 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4064 111.9555 112.9152 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 116.4776 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4482 118.9818 115.7269 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4472 115.7269 118.9818 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 100.0 61.0382 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6367 112.9109 121.8702 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8526 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.072 111.4156 98.0318 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4041 112.9152 111.9555 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6838 106.6601 116.4776 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 100.0 61.0382 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4041 112.9152 111.9555 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.072 111.4156 98.0318 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8526 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6367 112.9109 121.8702 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6838 106.6601 116.4776 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 115.7269 118.9818 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4482 118.9818 115.7269 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3898 61.0382 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4064 111.9555 112.9152 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0698 98.0318 111.4156 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8472 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6385 121.8702 112.9109 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 116.4776 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.751 98.5413 118.5276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8078 -80.6385 -60.676 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.006 179.564 -122.9801 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4473 0.3842 57.8163 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4516 -0.7139 -1.7811 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9896 -179.8937 179.0153 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1291 -115.0591 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3713 122.0966 119.5893 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3713 -122.0966 -119.5893 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4995 122.8443 120.0093 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1291 115.0591 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4995 -122.8443 -120.0093 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7502 -118.5276 -98.5413 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.006 122.9801 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4505 1.7811 0.7139 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8088 60.676 80.6385 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.447 -57.8163 -0.3842 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9905 -179.0153 179.8937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1339 120.4014 115.0591 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3697 -119.5893 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3697 119.5893 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4964 -120.0093 -122.8443 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1339 -120.4014 -115.0591 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4964 120.0093 122.8443 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7502 118.5276 98.5413 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8088 -60.676 -80.6385 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4505 -1.7811 -0.7139 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9905 179.0153 -179.8937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.006 -122.9801 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.447 57.8163 0.3842 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.751 -98.5413 -118.5276 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4516 0.7139 1.7811 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.006 -179.564 122.9801 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8078 80.6385 60.676 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9896 179.8937 -179.0153 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4473 -0.3842 -57.8163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221477 1.448777 0.894722 2 6 0 0.912522 1.789061 0.613435 3 6 0 -0.108802 0.861518 0.681878 4 6 0 0.383893 -0.532918 -0.864388 5 6 0 1.552519 -0.022272 -1.395120 6 6 0 2.714149 0.054407 -0.651471 7 1 0 2.998796 2.179073 0.769146 8 1 0 0.746109 2.666871 0.013172 9 1 0 1.467438 0.625347 -2.250638 10 1 0 2.919064 -0.714240 0.070510 11 1 0 3.586430 0.515938 -1.075075 12 1 0 2.414250 0.714497 1.654811 13 1 0 -1.103916 1.145149 0.394406 14 1 0 -0.060046 0.090929 1.428762 15 1 0 0.444771 -1.337817 -0.155549 16 1 0 -0.516239 -0.518105 -1.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 2.106560 1.076365 2.106499 3.337658 3.140872 9 H 3.337649 3.140872 3.337658 2.106499 1.076365 10 H 2.417560 3.253842 3.467673 2.708137 2.119985 11 H 2.571650 3.409059 4.106220 3.376496 2.128119 12 H 1.074274 2.119985 2.708137 3.467673 3.253842 13 H 3.376499 2.128055 1.073936 2.571779 3.409094 14 H 2.708191 2.119976 1.074254 2.417603 3.253843 15 H 3.467688 3.253843 2.417603 1.074254 2.119976 16 H 4.106238 3.409094 2.571779 1.073936 2.128055 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 3.337649 2.425705 0.000000 9 H 2.106560 3.725348 3.132566 0.000000 10 H 1.074274 2.977534 4.019568 3.047858 0.000000 11 H 1.073930 2.551956 3.725348 2.425705 1.808612 12 H 2.417560 1.808612 3.047858 4.019568 2.192290 13 H 4.106238 4.247548 2.425606 3.725361 4.443715 14 H 3.467688 3.761908 3.047829 4.019552 3.371682 15 H 2.708191 4.443716 4.019552 3.047829 2.561655 16 H 3.376499 4.955262 3.725361 2.425606 3.761857 11 12 13 14 15 11 H 0.000000 12 H 2.977534 0.000000 13 H 4.955262 3.761857 0.000000 14 H 4.443716 2.561655 1.808573 0.000000 15 H 3.761908 3.371682 2.977583 2.192304 0.000000 16 H 4.247548 4.443715 2.552140 2.977583 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389678 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389678 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340283 2.123789 1.275978 8 1 0 -1.475690 -0.000032 1.566283 9 1 0 -1.475690 -0.000032 -1.566283 10 1 0 1.249721 1.280804 -1.096145 11 1 0 -0.340283 2.123789 -1.275978 12 1 0 1.249721 1.280804 1.096145 13 1 0 -0.340293 -2.123759 1.276070 14 1 0 1.249698 -1.280851 1.096152 15 1 0 1.249698 -1.280851 -1.096152 16 1 0 -0.340293 -2.123759 -1.276070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355541 3.7596495 2.3807488 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07043 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63488 Alpha virt. eigenvalues -- 2.69611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439181 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439181 5.282087 0.439251 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439251 5.342328 0.081116 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081116 5.342328 0.439251 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439251 5.282087 0.439181 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439181 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 10 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 11 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 12 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 13 H 0.003250 -0.044235 0.392469 -0.009505 0.000417 0.000121 14 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 16 H 0.000121 0.000417 -0.009505 0.392469 -0.044235 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043486 0.000476 -0.016295 -0.009512 0.395185 2 C -0.044227 0.407769 -0.000292 -0.000074 0.000417 -0.054313 3 C 0.003250 -0.043492 0.000476 0.000333 0.000121 0.000907 4 C 0.000121 0.000476 -0.043492 0.000907 0.003250 0.000333 5 C 0.000417 -0.000292 0.407769 -0.054313 -0.044227 -0.000074 6 C -0.009512 0.000476 -0.043486 0.395185 0.392464 -0.016295 7 H 0.468330 -0.002371 -0.000007 0.000227 -0.000082 -0.023479 8 H -0.002371 0.469796 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469796 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477446 -0.023479 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023479 0.468330 0.000227 12 H -0.023479 0.002375 -0.000006 -0.001576 0.000227 0.477446 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000906 0.000333 0.000121 2 C -0.044235 -0.054309 -0.000075 0.000417 3 C 0.392469 0.395190 -0.016290 -0.009505 4 C -0.009505 -0.016290 0.395190 0.392469 5 C 0.000417 -0.000075 -0.054309 -0.044235 6 C 0.000121 0.000333 0.000906 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002373 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468340 -0.023484 0.000227 -0.000082 14 H -0.023484 0.477439 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477439 -0.023484 16 H -0.000082 0.000227 -0.023484 0.468340 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427235 7 H 0.214962 8 H 0.208731 9 H 0.208731 10 H 0.217626 11 H 0.214962 12 H 0.217626 13 H 0.214955 14 H 0.217626 15 H 0.217626 16 H 0.214955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2397 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7334 ZZZZ= -435.0842 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9903 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.288497501643D+02 E-N=-9.960459401765D+02 KE= 2.312148505634D+02 Symmetry A' KE= 1.154371095280D+02 Symmetry A" KE= 1.157777410354D+02 1|1|UNPC-CHWS-LAP89|FTS|RHF|3-21G|C6H10|VM1110|04-Dec-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.22147 72074,1.4487773176,0.8947220346|C,0.9125223835,1.7890606292,0.61343522 44|C,-0.1088018755,0.8615184813,0.6818775108|C,0.3838929602,-0.5329175 357,-0.8643880739|C,1.5525190959,-0.0222724759,-1.3951202121|C,2.71414 8919,0.054406747,-0.6514709776|H,2.9987956856,2.1790727562,0.769146241 3|H,0.7461086454,2.666870927,0.0131718281|H,1.4674384318,0.6253471243, -2.250638026|H,2.9190638955,-0.7142395243,0.0705099558|H,3.5864295821, 0.5159380716,-1.0750745721|H,2.4142496704,0.7144970615,1.6548108381|H, -1.1039155417,1.1451493703,0.3944059058|H,-0.0600463227,0.0909286337,1 .4287618344|H,0.4447710852,-1.3378169605,-0.1555490372|H,-0.5162393419 ,-0.518105042,-1.4499476715||Version=EM64W-G09RevC.01|State=1-A'|HF=-2 31.6028024|RMSD=6.562e-009|RMSF=3.250e-005|Dipole=0.0073922,-0.0447729 ,0.042732|Quadrupole=2.0000244,-0.6769748,-1.3230496,1.0436408,1.10125 93,-3.0338315|PG=CS [X(C6H10)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:05:50 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\vm1110\DOCUMENTS\3rdyearlab\mod3\cope\hexadiene_boat_TS_QST2_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2214772074,1.4487773176,0.8947220346 C,0,0.9125223835,1.7890606292,0.6134352244 C,0,-0.1088018755,0.8615184813,0.6818775108 C,0,0.3838929602,-0.5329175357,-0.8643880739 C,0,1.5525190959,-0.0222724759,-1.3951202121 C,0,2.714148919,0.054406747,-0.6514709776 H,0,2.9987956856,2.1790727562,0.7691462413 H,0,0.7461086454,2.666870927,0.0131718281 H,0,1.4674384318,0.6253471243,-2.250638026 H,0,2.9190638955,-0.7142395243,0.0705099558 H,0,3.5864295821,0.5159380716,-1.0750745721 H,0,2.4142496704,0.7144970615,1.6548108381 H,0,-1.1039155417,1.1451493703,0.3944059058 H,0,-0.0600463227,0.0909286337,1.4287618344 H,0,0.4447710852,-1.3378169605,-0.1555490372 H,0,-0.5162393419,-0.518105042,-1.4499476715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3898 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6385 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8472 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0698 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4064 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6747 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4482 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3882 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6367 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8526 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.072 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4041 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6838 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3882 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4041 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.072 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8526 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6367 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6838 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6747 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4472 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4482 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3898 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4064 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0698 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8472 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6385 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6865 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.751 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8078 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.006 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4473 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4516 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9896 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1291 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3713 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3713 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4995 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1291 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4995 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7502 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.006 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4505 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8088 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.447 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9905 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1339 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3697 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3697 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4964 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1339 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4964 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7502 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8088 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4505 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9905 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.006 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.447 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.751 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4516 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.006 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8078 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9896 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221477 1.448777 0.894722 2 6 0 0.912522 1.789061 0.613435 3 6 0 -0.108802 0.861518 0.681878 4 6 0 0.383893 -0.532918 -0.864388 5 6 0 1.552519 -0.022272 -1.395120 6 6 0 2.714149 0.054407 -0.651471 7 1 0 2.998796 2.179073 0.769146 8 1 0 0.746109 2.666871 0.013172 9 1 0 1.467438 0.625347 -2.250638 10 1 0 2.919064 -0.714240 0.070510 11 1 0 3.586430 0.515938 -1.075075 12 1 0 2.414250 0.714497 1.654811 13 1 0 -1.103916 1.145149 0.394406 14 1 0 -0.060046 0.090929 1.428762 15 1 0 0.444771 -1.337817 -0.155549 16 1 0 -0.516239 -0.518105 -1.449948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 2.106560 1.076365 2.106499 3.337658 3.140872 9 H 3.337649 3.140872 3.337658 2.106499 1.076365 10 H 2.417560 3.253842 3.467673 2.708137 2.119985 11 H 2.571650 3.409059 4.106220 3.376496 2.128119 12 H 1.074274 2.119985 2.708137 3.467673 3.253842 13 H 3.376499 2.128055 1.073936 2.571779 3.409094 14 H 2.708191 2.119976 1.074254 2.417603 3.253843 15 H 3.467688 3.253843 2.417603 1.074254 2.119976 16 H 4.106238 3.409094 2.571779 1.073936 2.128055 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 3.337649 2.425705 0.000000 9 H 2.106560 3.725348 3.132566 0.000000 10 H 1.074274 2.977534 4.019568 3.047858 0.000000 11 H 1.073930 2.551956 3.725348 2.425705 1.808612 12 H 2.417560 1.808612 3.047858 4.019568 2.192290 13 H 4.106238 4.247548 2.425606 3.725361 4.443715 14 H 3.467688 3.761908 3.047829 4.019552 3.371682 15 H 2.708191 4.443716 4.019552 3.047829 2.561655 16 H 3.376499 4.955262 3.725361 2.425606 3.761857 11 12 13 14 15 11 H 0.000000 12 H 2.977534 0.000000 13 H 4.955262 3.761857 0.000000 14 H 4.443716 2.561655 1.808573 0.000000 15 H 3.761908 3.371682 2.977583 2.192304 0.000000 16 H 4.247548 4.443715 2.552140 2.977583 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389678 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389678 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340283 2.123789 1.275978 8 1 0 -1.475690 -0.000032 1.566283 9 1 0 -1.475690 -0.000032 -1.566283 10 1 0 1.249721 1.280804 -1.096145 11 1 0 -0.340283 2.123789 -1.275978 12 1 0 1.249721 1.280804 1.096145 13 1 0 -0.340293 -2.123759 1.276070 14 1 0 1.249698 -1.280851 1.096152 15 1 0 1.249698 -1.280851 -1.096152 16 1 0 -0.340293 -2.123759 -1.276070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355541 3.7596495 2.3807488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497501643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\vm1110\DOCUMENTS\3rdyearlab\mod3\cope\hexadiene_boat_TS_QST2_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802391 A.U. after 1 cycles Convg = 0.7292D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.61D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.94D-14 6.21D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.60D-02 1.40D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.00D-03 2.78D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.42D-05 2.16D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.38D-07 1.08D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.03D-11 1.20D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.30D-13 8.16D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-15 6.00D-09. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07043 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63488 Alpha virt. eigenvalues -- 2.69611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439181 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439181 5.282087 0.439251 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439251 5.342328 0.081116 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081116 5.342328 0.439251 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439251 5.282087 0.439181 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439181 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 10 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 11 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 12 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 13 H 0.003250 -0.044235 0.392469 -0.009505 0.000417 0.000121 14 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 16 H 0.000121 0.000417 -0.009505 0.392469 -0.044235 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043486 0.000476 -0.016295 -0.009512 0.395185 2 C -0.044227 0.407769 -0.000292 -0.000074 0.000417 -0.054313 3 C 0.003250 -0.043492 0.000476 0.000333 0.000121 0.000907 4 C 0.000121 0.000476 -0.043492 0.000907 0.003250 0.000333 5 C 0.000417 -0.000292 0.407769 -0.054313 -0.044227 -0.000074 6 C -0.009512 0.000476 -0.043486 0.395185 0.392464 -0.016295 7 H 0.468330 -0.002371 -0.000007 0.000227 -0.000082 -0.023479 8 H -0.002371 0.469796 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469796 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477446 -0.023479 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023479 0.468330 0.000227 12 H -0.023479 0.002375 -0.000006 -0.001576 0.000227 0.477446 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000906 0.000333 0.000121 2 C -0.044235 -0.054309 -0.000075 0.000417 3 C 0.392469 0.395190 -0.016290 -0.009505 4 C -0.009505 -0.016290 0.395190 0.392469 5 C 0.000417 -0.000075 -0.054309 -0.044235 6 C 0.000121 0.000333 0.000906 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002373 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468340 -0.023484 0.000227 -0.000082 14 H -0.023484 0.477439 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477439 -0.023484 16 H -0.000082 0.000227 -0.023484 0.468340 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427235 7 H 0.214962 8 H 0.208731 9 H 0.208731 10 H 0.217626 11 H 0.214962 12 H 0.217626 13 H 0.214955 14 H 0.217626 15 H 0.217626 16 H 0.214955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064437 2 C -0.169022 3 C 0.064416 4 C 0.064416 5 C -0.169022 6 C 0.064437 7 H 0.004934 8 H 0.022908 9 H 0.022908 10 H 0.003685 11 H 0.004934 12 H 0.003685 13 H 0.004942 14 H 0.003699 15 H 0.003699 16 H 0.004942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146113 3 C 0.073057 4 C 0.073057 5 C -0.146113 6 C 0.073056 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2397 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7334 ZZZZ= -435.0842 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9903 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.288497501643D+02 E-N=-9.960459401775D+02 KE= 2.312148505625D+02 Symmetry A' KE= 1.154371095274D+02 Symmetry A" KE= 1.157777410351D+02 Exact polarizability: 50.337 -0.001 74.221 0.000 0.000 63.727 Approx polarizability: 47.601 -0.002 74.137 0.000 0.000 59.550 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9270 -8.0951 -6.3232 -4.0857 -0.0007 0.0003 Low frequencies --- 0.0007 155.0903 382.2141 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -839.9270 155.0903 382.2141 Red. masses -- 8.4582 2.2248 5.3929 Frc consts -- 3.5157 0.0315 0.4642 IR Inten -- 1.6354 0.0000 0.0615 Raman Activ -- 26.9976 0.1930 41.9305 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2997 441.8345 459.2484 Red. masses -- 4.5465 2.1416 2.1547 Frc consts -- 0.4186 0.2463 0.2678 IR Inten -- 0.0000 12.2644 0.0031 Raman Activ -- 21.0650 18.1520 1.7843 Depolar (P) -- 0.7500 0.7500 0.1196 Depolar (U) -- 0.8571 0.8571 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8099 494.2296 858.6142 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7434 0.0405 0.1235 Raman Activ -- 0.6541 8.1828 5.1424 Depolar (P) -- 0.7500 0.2000 0.7296 Depolar (U) -- 0.8571 0.3334 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.02 -0.02 -0.09 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.02 -0.02 -0.09 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.6746 872.1524 886.1547 Red. masses -- 1.2601 1.4579 1.0882 Frc consts -- 0.5564 0.6534 0.5035 IR Inten -- 15.9290 71.9986 7.3979 Raman Activ -- 1.1354 6.2443 0.6253 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.18 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3749 1085.3786 1105.9526 Red. masses -- 1.2297 1.0422 1.8268 Frc consts -- 0.6978 0.7234 1.3165 IR Inten -- 0.0000 0.0000 2.6601 Raman Activ -- 0.7815 3.8347 7.1522 Depolar (P) -- 0.7500 0.7500 0.0464 Depolar (U) -- 0.8571 0.8571 0.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.4366 1131.2994 1160.8727 Red. masses -- 1.0766 1.9121 1.2593 Frc consts -- 0.7949 1.4419 0.9999 IR Inten -- 0.2046 26.5298 0.1517 Raman Activ -- 0.0001 0.1152 19.2418 Depolar (P) -- 0.6457 0.7500 0.3211 Depolar (U) -- 0.7847 0.8571 0.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6705 1188.3600 1198.3560 Red. masses -- 1.2210 1.2192 1.2364 Frc consts -- 0.9724 1.0144 1.0461 IR Inten -- 31.4673 0.0000 0.0000 Raman Activ -- 2.9770 5.4299 6.9400 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.02 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.02 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.6858 1396.7379 1403.2464 Red. masses -- 1.2708 1.4482 2.0928 Frc consts -- 1.1120 1.6646 2.4280 IR Inten -- 20.3495 3.5346 2.1005 Raman Activ -- 3.2452 7.0540 2.6182 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.7907 1423.7284 1583.0944 Red. masses -- 1.8757 1.3463 1.3349 Frc consts -- 2.2214 1.6078 1.9712 IR Inten -- 0.1073 0.0000 10.4101 Raman Activ -- 9.9462 8.8163 0.0186 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8108 1671.5161 1687.2041 Red. masses -- 1.1981 1.2693 1.3608 Frc consts -- 1.8066 2.0895 2.2824 IR Inten -- 0.0000 0.5778 4.2658 Raman Activ -- 9.3023 3.5436 16.9757 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 -0.04 -0.09 -0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.02 0.07 -0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 -0.01 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 -0.01 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.02 0.07 0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 -0.04 -0.09 0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.43 0.17 0.03 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 -0.16 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 -0.16 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.08 0.46 -0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.43 0.17 -0.03 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.08 0.46 0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.06 -0.06 -0.05 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.01 -0.01 -0.01 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.01 -0.01 0.01 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.06 -0.06 0.05 31 32 33 A' A" A" Frequencies -- 1687.2568 1747.8192 3302.0238 Red. masses -- 1.3613 2.8583 1.0706 Frc consts -- 2.2834 5.1446 6.8776 IR Inten -- 4.2565 0.0000 0.3189 Raman Activ -- 16.9795 22.1478 20.4690 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.02 0.07 0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 0.04 -0.09 0.01 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 0.04 -0.09 -0.01 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 -0.02 0.07 -0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 0.01 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.06 -0.06 0.05 -0.20 0.00 -0.01 0.13 -0.23 -0.05 8 1 -0.03 -0.16 0.00 0.00 0.38 0.00 -0.53 0.00 0.09 9 1 -0.03 -0.16 0.00 0.00 -0.38 0.00 0.53 0.00 0.09 10 1 0.01 -0.01 -0.01 -0.08 0.30 -0.01 0.20 0.01 0.00 11 1 -0.06 -0.06 -0.05 0.20 0.00 -0.01 -0.13 0.23 -0.05 12 1 0.01 -0.01 0.01 0.08 -0.30 -0.01 -0.20 -0.01 0.00 13 1 -0.43 0.17 -0.03 0.20 0.00 0.01 0.12 0.21 -0.04 14 1 0.08 0.46 -0.11 -0.08 -0.30 0.01 -0.18 0.01 0.00 15 1 0.08 0.46 0.11 0.08 0.30 0.01 0.18 -0.01 0.00 16 1 -0.43 0.17 0.03 -0.20 0.00 0.01 -0.12 -0.21 -0.04 34 35 36 A" A' A" Frequencies -- 3302.7447 3307.3623 3308.8950 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8060 6.9702 6.9394 IR Inten -- 0.0039 27.4869 31.1374 Raman Activ -- 26.9225 77.4602 2.2723 Depolar (P) -- 0.7500 0.7028 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03 8 1 0.02 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07 9 1 -0.02 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.16 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4005 3324.5443 3379.7028 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9317 7.5040 IR Inten -- 30.8999 1.1126 0.0000 Raman Activ -- 0.2710 361.9045 23.5478 Depolar (P) -- 0.7018 0.0787 0.7500 Depolar (U) -- 0.8248 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 12 1 -0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3383.8114 3396.7343 3403.5650 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5941 12.6110 40.1008 Raman Activ -- 36.0489 92.0552 97.8961 Depolar (P) -- 0.7500 0.7500 0.6021 Depolar (U) -- 0.8571 0.8571 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.90975 480.02910 758.05611 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18043 0.11426 Rotational constants (GHZ): 4.53555 3.75965 2.38075 1 imaginary frequencies ignored. Zero-point vibrational energy 398761.4 (Joules/Mol) 95.30626 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.14 549.92 568.75 635.70 660.76 (Kelvin) 661.56 711.09 1235.35 1245.51 1254.83 1274.98 1411.98 1561.62 1591.22 1610.62 1627.69 1670.23 1672.82 1709.78 1724.16 1753.41 2009.59 2018.96 2039.88 2048.43 2277.72 2301.77 2404.94 2427.51 2427.58 2514.72 4750.87 4751.91 4758.55 4760.76 4772.99 4783.27 4862.63 4868.54 4887.14 4896.96 Zero-point correction= 0.151880 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450922 Sum of electronic and thermal Energies= -231.445293 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.558 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.596 8.941 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.255921D-56 -56.591894 -130.307652 Total V=0 0.185351D+14 13.267996 30.550689 Vib (Bot) 0.642814D-69 -69.191915 -159.320271 Vib (Bot) 1 0.130547D+01 0.115768 0.266567 Vib (Bot) 2 0.472314D+00 -0.325769 -0.750111 Vib (Bot) 3 0.452435D+00 -0.344444 -0.793111 Vib (Bot) 4 0.390686D+00 -0.408172 -0.939852 Vib (Bot) 5 0.370592D+00 -0.431104 -0.992654 Vib (Bot) 6 0.369968D+00 -0.431836 -0.994339 Vib (Bot) 7 0.334243D+00 -0.475937 -1.095886 Vib (V=0) 0.465560D+01 0.667975 1.538070 Vib (V=0) 1 0.189795D+01 0.278285 0.640774 Vib (V=0) 2 0.118781D+01 0.074747 0.172110 Vib (V=0) 3 0.117431D+01 0.069784 0.160683 Vib (V=0) 4 0.113454D+01 0.054818 0.126223 Vib (V=0) 5 0.112237D+01 0.050134 0.115438 Vib (V=0) 6 0.112199D+01 0.049990 0.115107 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136214D+06 5.134223 11.821986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073112 -0.000011753 0.000036720 2 6 0.000013666 0.000029348 -0.000059465 3 6 -0.000099236 -0.000019752 0.000043435 4 6 -0.000080184 -0.000073671 -0.000016355 5 6 0.000001235 0.000064532 -0.000020449 6 6 0.000074052 -0.000014414 0.000033770 7 1 0.000006787 0.000001483 0.000003160 8 1 -0.000006352 0.000025477 0.000025451 9 1 0.000010439 -0.000022044 -0.000027245 10 1 0.000006964 0.000010316 -0.000012691 11 1 0.000007564 -0.000000716 0.000000721 12 1 0.000005098 0.000015597 -0.000006834 13 1 -0.000003932 -0.000007214 -0.000004451 14 1 -0.000000513 -0.000001012 -0.000002339 15 1 -0.000001540 0.000001897 0.000000886 16 1 -0.000007161 0.000001926 0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099236 RMS 0.000032497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105300 RMS 0.000022511 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03118 0.03763 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06446 Eigenvalues --- 0.06457 0.06622 0.06646 0.06916 0.07540 Eigenvalues --- 0.08524 0.08743 0.10160 0.13078 0.13196 Eigenvalues --- 0.14243 0.16308 0.22111 0.38582 0.38613 Eigenvalues --- 0.38965 0.39085 0.39271 0.39607 0.39767 Eigenvalues --- 0.39802 0.39881 0.40182 0.40265 0.48038 Eigenvalues --- 0.48525 0.57802 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 -0.55521 0.55517 0.14995 0.14995 -0.14991 R5 D41 D6 D21 D34 1 -0.14991 0.11743 -0.11743 -0.11741 0.11741 Angle between quadratic step and forces= 69.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027842 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.89D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R2 4.04318 0.00001 0.00000 0.00080 0.00080 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R5 2.61037 0.00011 0.00000 0.00018 0.00018 2.61055 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04337 0.00003 0.00000 0.00061 0.00061 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61037 0.00011 0.00000 0.00018 0.00018 2.61055 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A2 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A3 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A4 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A5 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A8 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A9 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A10 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A11 2.08805 0.00001 0.00000 0.00004 0.00004 2.08810 A12 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A13 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A14 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A17 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A18 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A19 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A20 2.08805 0.00001 0.00000 0.00004 0.00004 2.08810 A21 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A22 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A23 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A24 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A26 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A27 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A28 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A29 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015 D2 -1.63726 -0.00001 0.00000 -0.00075 -0.00075 -1.63801 D3 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194 D4 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D5 -0.60129 0.00000 0.00000 0.00030 0.00030 -0.60100 D6 2.91452 -0.00001 0.00000 -0.00048 -0.00048 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D9 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D11 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580 D16 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13015 D17 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D18 0.60128 -0.00001 0.00000 -0.00028 -0.00028 0.60100 D19 1.63727 0.00002 0.00000 0.00073 0.00073 1.63801 D20 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 D21 -2.91453 0.00001 0.00000 0.00050 0.00050 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D24 -2.17066 -0.00001 0.00000 -0.00004 -0.00004 -2.17070 D25 2.17066 0.00001 0.00000 0.00004 0.00004 2.17070 D26 -2.01579 0.00000 0.00000 0.00000 0.00000 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D31 1.13010 0.00000 0.00000 0.00004 0.00004 1.13015 D32 -1.63727 -0.00002 0.00000 -0.00073 -0.00073 -1.63801 D33 -0.60128 0.00001 0.00000 0.00028 0.00028 -0.60100 D34 2.91453 -0.00001 0.00000 -0.00050 -0.00050 2.91404 D35 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194 D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D37 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D38 0.60129 0.00000 0.00000 -0.00030 -0.00030 0.60100 D39 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D40 1.63726 0.00001 0.00000 0.00075 0.00075 1.63801 D41 -2.91452 0.00001 0.00000 0.00048 0.00048 -2.91404 D42 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-9.912162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3898 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8472 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0698 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4064 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4482 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6367 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8526 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.072 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4041 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6838 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4041 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.072 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8526 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6367 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6838 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4482 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3898 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4064 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0698 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8472 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6385 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.751 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8078 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.006 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4473 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4516 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9896 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1291 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3713 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3713 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4995 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1291 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4995 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7502 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.006 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4505 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8088 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.447 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9905 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1339 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3697 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3697 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4964 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1339 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4964 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7502 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8088 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4505 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9905 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.006 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.447 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.751 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4516 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.006 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8078 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9896 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RHF|3-21G|C6H10|VM1110|04-Dec-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,2.2214772074,1.4487773176,0.8947220346|C,0.9125223835,1. 7890606292,0.6134352244|C,-0.1088018755,0.8615184813,0.6818775108|C,0. 3838929602,-0.5329175357,-0.8643880739|C,1.5525190959,-0.0222724759,-1 .3951202121|C,2.714148919,0.054406747,-0.6514709776|H,2.9987956856,2.1 790727562,0.7691462413|H,0.7461086454,2.666870927,0.0131718281|H,1.467 4384318,0.6253471243,-2.250638026|H,2.9190638955,-0.7142395243,0.07050 99558|H,3.5864295821,0.5159380716,-1.0750745721|H,2.4142496704,0.71449 70615,1.6548108381|H,-1.1039155417,1.1451493703,0.3944059058|H,-0.0600 463227,0.0909286337,1.4287618344|H,0.4447710852,-1.3378169605,-0.15554 90372|H,-0.5162393419,-0.518105042,-1.4499476715||Version=EM64W-G09Rev C.01|State=1-A'|HF=-231.6028024|RMSD=7.292e-010|RMSF=3.250e-005|ZeroPo int=0.1518802|Thermal=0.1575089|Dipole=0.0073922,-0.0447729,0.042732|D ipoleDeriv=0.030112,0.0202437,-0.0140672,0.0917103,0.0223259,-0.108415 ,-0.0076673,0.1125663,0.1408723,-0.0879348,0.037259,0.075569,0.0140848 ,-0.0572045,-0.1947533,0.1395088,-0.4484321,-0.3619255,0.0742799,-0.01 13723,0.0521469,-0.044301,-0.0227041,-0.1051997,-0.0604432,0.0953554,0 .1416715,0.0546189,-0.0464594,-0.0056866,-0.0086193,0.1331011,0.121134 7,0.1024744,-0.0809854,0.0055274,-0.1019969,0.0764584,0.121031,0.09962 77,-0.2976133,-0.4669833,0.0570956,-0.213303,-0.1074547,0.0656654,0.02 32811,-0.0414548,-0.0531127,0.1388225,0.1078118,-0.0434114,-0.1115995, -0.0111777,-0.0113665,-0.0845698,-0.027093,-0.1140523,-0.0272731,-0.00 15672,-0.0393483,-0.0032855,0.0534419,0.0401269,0.0064997,-0.0237534,0 .0157006,-0.0515132,0.0795875,-0.0491526,0.1803766,0.0801111,0.0465338 ,-0.0127571,-0.0406985,-0.0219673,0.0582754,0.1888533,-0.0152911,0.088 0672,-0.0360844,0.0112155,-0.0043774,0.0065988,0.0560248,-0.0135821,0. 0725056,-0.0118361,0.1033997,0.0134231,-0.0791651,-0.0235297,0.0611269 ,-0.0127261,0.0562715,0.0329593,0.0902269,0.0406293,0.0376958,0.039096 5,-0.019411,-0.0186969,-0.0096404,-0.0085184,0.1025321,-0.0635444,0.04 92784,-0.0195217,-0.1040826,0.0426955,-0.000848,0.0719617,0.0575809,0. 0241987,0.0120438,0.0234455,0.0613284,0.0150733,0.0208718,-0.0256278,0 .0041174,0.0066194,0.1025895,0.0385035,0.0792488,-0.0105958,0.0401679, 0.0112387,-0.0353234,-0.0421467,-0.0361904,0.0523266,-0.036202,0.09801 64,0.0071195,-0.0323442,-0.0360711,-0.0832229,-0.0466614,0.0416023,-0. 0075806,-0.1129568,-0.0127783,0.0055687|Polar=73.3291676,3.607247,57.4 400112,-0.1934349,6.8189945,57.515864|PolarDeriv=-3.6774419,4.4770657, 2.6992009,1.1270234,0.8252223,-0.3213425,2.1959692,-4.2154333,0.486015 9,3.2817448,1.772011,5.1376382,4.4574643,0.5149985,0.6288007,3.1439112 ,6.2234424,4.6071872,4.3803682,-6.5378095,-4.816428,-1.1647627,-2.2221 539,-0.4676205,1.4364194,-2.7312603,1.3552569,-1.4622524,4.0920558,-0. 1989289,-3.7625344,-3.0932631,4.5296607,-0.798838,0.0178612,2.0847608, -2.5688117,2.707194,-0.0581269,4.1128823,-0.2829527,-1.5807588,-1.4185 804,5.1186279,4.9601592,-3.1888514,0.6479269,3.5259668,5.5462047,1.575 3909,0.9246338,-4.9787775,4.0888425,2.9439264,2.8229675,-0.4371171,-0. 0502046,-4.4388098,-0.5514854,-1.2796466,-2.7496496,-3.9457712,-4.9532 975,-0.1994265,-5.8967389,-1.3640784,-0.2644201,-3.0036709,-6.3227859, 5.0441348,-0.8261301,-1.8893715,-3.0361291,0.396837,0.9216365,7.425585 5,2.3550665,3.0339725,3.7082797,1.7832928,-1.5963849,2.7329214,0.95358 16,-4.6790967,-0.0878108,0.3809165,0.6723162,2.1309173,-4.0438554,-3.4 543953,3.6796477,-3.4350842,0.0304514,-4.199289,0.8819713,0.7012121,-6 .5677457,2.7017259,-0.9502564,-0.0767299,-4.7565621,-0.8254771,-2.4384 429,4.427061,-2.2953152,-4.771064,-2.4262949,-3.4957699,5.2767794,3.49 16268,2.2982586,1.0297483,0.5294875,0.7227751,2.4062909,3.7361942,4.68 30422,0.3406501,0.5157936,-0.4563268,-0.353461,0.063566,-0.1835997,1.1 926651,0.4989879,-0.2394973,-0.7570136,1.3970086,-0.7648988,-0.4597836 ,0.2690934,0.0125076,0.6995546,-1.1079588,6.8667529,0.3984194,-1.85538 14,0.2473834,0.1064775,0.8735589,-3.5682329,-0.4688876,2.4057177,-1.57 12167,0.1021245,0.5206255,-0.19799,-1.2613625,0.2036794,-0.5833538,-0. 2159217,-0.1729685,1.8657417,-0.0115383,-2.7055166,3.814261,-0.5082456 ,-0.1880796,-0.4432312,-0.1066725,2.1801801,-6.6869365,2.5501303,-1.41 21823,0.6661426,0.613998,-0.6636387,-0.11012,-0.9325138,1.9256896,-4.3 137059,-0.7118447,2.275254,-0.3563419,1.6659764,-1.6494661,1.5419188,1 .6790466,-1.3370346,2.1508751,7.8981834,1.1663606,0.2948021,-2.7072426 ,-0.6888963,0.9572239,2.3352237,1.5340908,1.2102921,-0.8993548,-0.2958 299,0.675019,-1.9989075,-0.9404632,0.3757351,2.7290366,0.762017,-1.828 5329,1.8801707,-0.3410726,0.1625852,1.8999953,-0.0153102,0.8359512,-1. 0130449,1.4322519,-1.4215598,-1.3309392,1.4835125,-2.5242348,0.5528426 ,0.0158798,0.4262518,1.7473361,-2.2008916,5.0934881,-9.5589718,1.97775 01,-0.5003312,-0.0250434,0.2322702,-0.1131287,1.6987445,-2.3578644,0.9 061076,0.436672,-0.0589794,-0.6256178,-1.4066526,0.2100249,-0.3140244, -1.2223628,-0.0925539,-0.7413185,-1.594375,-0.6069096,0.3629335,1.0738 641,0.2804974,0.0343357,-0.9784668,-1.4011953,-2.8228723,1.4711824,2.0 437067,-2.1829932,0.5274674,0.4111006,0.6385234,-0.9674013,-2.806674,4 .5357575,-0.9783217,-1.676174,-0.0260262,0.3281427,-0.2953369,0.035708 ,-0.4348319,-0.8647844,-5.9492586,-0.3164011,2.2044622,-0.2468511,0.41 09983,1.0133219,2.891493,-1.0242443,-1.7118752,1.6822432,-6.4193077,-1 .6881187,-1.0220058,-3.3549456,-0.8575147,-1.877716,-0.1697264,-1.4346 376,-0.3260348,-0.4642521,-0.4192965,0.0596774,-2.4469561,-0.610877,0. 497856,-3.328801,-0.7317395,-3.1911992|HyperPolar=-13.3665481,25.14185 51,10.9610878,7.7870444,-25.8182519,-6.8194394,15.5421993,-0.6087941,- 14.7166355,-7.1083764|PG=CS [X(C6H10)]|NImag=1||0.71793273,0.11899675, 0.50913828,0.16045240,-0.28460722,0.34713405,-0.32160050,-0.00695093,- 0.13016044,0.71582078,0.08389468,-0.14406224,0.04379980,0.04060646,0.6 5428414,-0.08118604,0.04688518,-0.10479704,0.09065174,-0.22306258,0.35 705595,-0.06648247,-0.00986146,0.01687816,-0.26872081,-0.15674176,0.01 382638,0.75968558,-0.07035695,0.06998048,0.03619247,-0.06573240,-0.222 91114,0.06426760,0.07524173,0.48451005,-0.05188886,0.02438963,0.029863 28,0.06234712,0.06913482,-0.07897198,0.06948651,-0.31251536,0.33017260 ,-0.05673585,0.04423233,0.03454787,0.06906545,0.02473988,0.00973183,-0 .03421839,-0.07438455,-0.05114811,0.70661099,0.02466318,-0.01802460,-0 .01264465,-0.04223316,-0.02368776,-0.01437213,0.00821778,0.02952820,0. 03155221,0.16024196,0.42850685,0.06004342,-0.05401087,-0.03498900,-0.0 9009930,-0.03550814,-0.02032868,0.01596565,0.10084317,0.04932013,0.135 39271,-0.29438218,0.43925039,0.07519742,-0.07571636,-0.05885311,-0.108 37019,-0.02373725,-0.00203601,0.01722113,0.10653680,0.07522226,-0.2672 7916,-0.14782434,0.00191225,0.70170685,0.02201188,-0.02953878,-0.02565 999,-0.02235023,-0.01541753,-0.02876722,0.00844780,0.01665165,0.008224 00,-0.10455088,-0.14983233,0.06357872,0.10341969,0.41178817,0.01389938 ,-0.01834549,-0.02060136,-0.00584637,-0.01363006,-0.01292099,0.0034517 9,-0.00299737,-0.00882377,0.09348164,0.08365629,-0.15349243,0.07191672 ,-0.24180580,0.61366585,-0.03923360,0.01764060,0.01535402,0.02297167,0 .00775942,0.00614782,-0.01086998,-0.03023733,-0.02149204,-0.06940594,0 .00590247,0.01051465,-0.31477014,-0.00497867,-0.15028563,0.76052505,-0 .05475270,0.03717000,0.04269061,0.07437326,0.00434835,-0.00355968,-0.0 1911846,-0.05074006,-0.03182389,-0.06010802,0.01977573,0.03143400,0.03 813639,-0.07485031,0.04028162,0.08066215,0.38495795,-0.07994605,0.0852 1304,0.04667848,0.10695955,0.01366897,-0.00226275,-0.02367121,-0.08296 840,-0.04813941,-0.05327891,0.02138843,0.08299150,-0.05826738,0.058575 65,-0.18083933,0.08061847,-0.31666951,0.42872206,-0.22222260,-0.149110 40,0.02189320,-0.02198721,-0.03054994,0.00528831,-0.00456569,0.0045622 1,-0.00244169,0.00133359,-0.00014430,-0.00101076,-0.00143744,-0.000330 63,-0.00034194,0.00118931,0.00337018,0.00243023,0.23958096,-0.16362707 ,-0.20399090,0.04068311,0.01676531,0.01374049,0.00018158,0.00062438,-0 .00169153,0.00166814,-0.00243797,0.00071753,0.00188147,0.00300215,0.00 065035,0.00093877,-0.00442022,-0.00720522,-0.00281117,0.16579072,0.210 84097,0.01307114,0.04068298,-0.05190482,0.00427676,-0.00306438,0.00324 333,-0.00439263,-0.00349052,0.00121941,-0.00518313,0.00234490,0.004662 36,0.00673001,0.00110735,0.00162151,-0.00804668,-0.01098541,-0.0076163 2,-0.02561433,-0.03906044,0.05081191,-0.00437643,0.03122939,-0.0254798 2,-0.07742567,0.03305618,-0.02728207,0.00614164,-0.02545890,0.01921038 ,0.00097912,-0.00027008,-0.00081990,-0.00056237,-0.00066136,-0.0003615 9,0.00050376,0.00001073,0.00072683,0.00105359,-0.00003968,0.00090853,0 .08107315,0.00023997,-0.00456775,0.00682462,0.03398481,-0.25567203,0.1 3588735,0.00397604,-0.01858490,0.01818863,-0.00042364,0.00074807,0.000 07199,-0.00055346,0.00111181,0.00089798,0.00027575,0.00102445,0.000535 30,0.00112137,-0.00028100,-0.00295806,-0.03526943,0.27311088,0.0017480 9,0.00738887,-0.00060481,-0.02984568,0.14607553,-0.14786915,-0.0037272 1,0.00058842,0.00288902,-0.00049127,0.00082738,0.00027929,-0.00065621, 0.00207136,0.00071767,0.00008710,0.00100862,0.00047543,0.00107027,-0.0 0290213,-0.00362393,0.03432728,-0.15962449,0.13994494,0.00102078,-0.00 064544,-0.00047089,-0.00060193,-0.00037566,-0.00071030,0.00039439,0.00 079687,-0.00002134,0.00427216,-0.02482686,0.02726899,-0.07212903,0.010 43363,-0.02283396,-0.00117335,0.02310433,-0.02747478,-0.00009327,0.000 01953,0.00005568,0.00008810,0.00018941,0.00024789,0.07450358,-0.000188 58,0.00005433,0.00079006,-0.00048386,0.00042307,0.00201784,0.00022909, 0.00056475,0.00095713,0.00394654,-0.00531538,0.01207888,0.00949895,-0. 16477165,0.15309783,-0.00410965,0.00508118,-0.00232922,0.00008375,-0.0 0002907,-0.00001170,0.00018392,-0.00029398,-0.00076538,-0.00604932,0.1 6033536,-0.00048215,0.00008672,0.00092854,-0.00041541,0.00084455,0.001 44597,0.00030054,0.00043159,0.00104733,-0.00228621,0.01113186,-0.00851 102,-0.02026489,0.14291157,-0.24406616,-0.00221434,0.01565219,-0.01345 682,-0.00000165,-0.00019685,-0.00021369,0.00026297,-0.00082528,-0.0004 4323,0.02562242,-0.16833866,0.25929002,-0.00469677,0.00724959,0.001398 04,0.00444757,0.00090653,0.00055960,-0.00121597,-0.00346118,-0.0019739 5,-0.00153733,0.00247532,0.00371660,0.00395796,0.02664005,-0.02212976, -0.08023724,0.03027528,-0.04518187,0.00010354,0.00003871,0.00018850,0. 00009872,-0.00007149,-0.00002608,-0.00355008,-0.00193414,-0.00363224,0 .07366284,0.00978742,-0.01806826,-0.00361677,-0.00915108,-0.00063399,- 0.00097783,0.00310912,0.00702732,0.00374636,0.00605011,-0.00396803,-0. 00851764,-0.01445391,0.00375751,-0.00544410,0.04177685,-0.20508436,0.1 7520484,0.00002919,-0.00014577,-0.00031321,-0.00036059,-0.00000467,-0. 00007498,-0.00268355,0.00465488,0.00156173,-0.03917855,0.21870153,0.00 990071,-0.01614994,-0.00732709,-0.00935113,-0.00180158,-0.00029371,0.0 0273688,0.00762073,0.00373378,0.00794416,-0.00513515,-0.00772447,-0.01 463286,0.01540020,-0.01696440,-0.03588696,0.16101642,-0.18031342,-0.00 021498,-0.00038929,0.00005323,-0.00017892,0.00013246,0.00041264,-0.005 10096,0.00354401,0.00223179,0.04751201,-0.16896159,0.21114949,-0.00387 313,-0.00016926,0.00171765,0.00191122,0.00011160,0.00034212,-0.0004666 8,-0.00139146,-0.00129130,-0.00448978,-0.00004271,-0.00399493,-0.01711 478,-0.01312720,0.01814660,-0.26709433,-0.11396979,0.08881676,0.001032 21,0.00036764,-0.00031943,-0.00007788,0.00011570,-0.00007241,0.0007088 4,0.00141519,0.00052251,0.00856576,0.00395807,-0.00396409,0.28200347,0 .01207321,-0.00331693,-0.00759086,-0.00645756,-0.00065147,-0.00105297, 0.00228235,0.00530815,0.00385183,0.00333659,0.00305722,-0.00312206,-0. 00898844,-0.00170976,0.00133648,-0.10630591,-0.10624858,0.06994399,0.0 0007677,0.00094661,0.00094135,-0.00000278,-0.00017969,-0.00006334,0.00 153448,-0.00280633,-0.00323005,-0.02134846,-0.00771659,0.00877262,0.12 322211,0.11198717,0.00817965,-0.00083520,-0.00644217,-0.00381124,-0.00 019033,-0.00042533,0.00163644,0.00294863,0.00187201,-0.00154031,0.0022 1457,-0.00360525,-0.02724353,-0.01181262,0.01382115,0.10381873,0.07212 767,-0.10477542,-0.00018309,-0.00035737,0.00084850,0.00003502,-0.00019 028,-0.00007846,0.00162371,-0.00284218,-0.00075386,0.01931217,0.008174 13,-0.00714843,-0.10117389,-0.06842394,0.10724321,-0.07377121,0.026566 01,-0.03953765,-0.00505110,0.02831669,-0.02900511,0.00195137,0.0025226 4,0.00175451,0.00134285,-0.00010673,-0.00123611,-0.00164074,-0.0006647 1,-0.00065082,-0.00023436,0.00210280,0.00484459,0.00695164,-0.01685522 ,0.01914109,-0.00549779,0.00034118,-0.00259706,-0.00004701,-0.00011326 ,-0.00001055,0.00080876,0.00017530,0.00119384,0.00001568,-0.00009881,0 .00013646,0.07544980,0.02304472,-0.19336412,0.16058574,0.01248897,-0.0 0507807,0.00947899,-0.00242614,-0.00805730,-0.00735051,-0.00554111,0.0 0151901,0.00607761,0.00849719,0.00263275,0.00113919,-0.00162205,-0.006 95497,-0.01720053,0.00599667,-0.01327379,0.01659754,0.00103154,0.00330 215,0.00427278,-0.00005120,0.00040518,0.00020443,-0.00026645,0.0014755 1,-0.00318512,0.00030614,0.00016343,-0.00025466,-0.04130973,0.21645111 ,-0.05602925,0.17223135,-0.19849969,0.01483045,0.00677194,0.00088025,- 0.00123398,-0.01029520,-0.00712390,-0.00697132,0.00184129,0.00668328,0 .01006767,0.00224835,0.00252785,-0.00258762,-0.00428914,-0.02290279,-0 .00101233,0.00065409,0.00002288,-0.00107511,0.00230931,0.00553224,0.00 034704,0.00006933,0.00014851,-0.00046353,0.00011924,0.00129053,0.00018 334,-0.00030458,-0.00016810,0.04463408,-0.17000034,0.21161295,-0.00280 420,-0.00437873,0.00046263,-0.01779141,0.01340393,-0.00779650,-0.32888 788,0.06789279,-0.08368136,-0.00328306,0.00090333,-0.00000613,0.001307 15,0.00045216,-0.00018239,-0.00033259,-0.00091634,-0.00091418,-0.00112 412,0.00047848,-0.00044696,0.00088551,0.00015303,0.00123257,-0.0000492 4,-0.00008488,0.00012027,-0.00001737,0.00010385,0.00010876,-0.00006132 ,0.00011595,0.00010426,0.00014569,0.00009882,-0.00004939,0.34892374,-0 .00129740,-0.00453912,0.00218544,-0.03368555,0.01183515,-0.00782008,0. 08256434,-0.08048734,0.03901701,0.00762599,-0.00450292,-0.00221944,-0. 00310246,-0.00086458,0.00035823,0.00159905,0.00164581,0.00231224,-0.00 117747,0.00018066,-0.00020358,0.00129261,-0.00017891,-0.00273707,0.000 00741,-0.00007750,-0.00016826,0.00000620,-0.00022934,-0.00021150,0.000 08818,-0.00025045,-0.00027984,0.00002409,-0.00000680,0.00013427,-0.077 27907,0.08138236,0.00477739,-0.00203530,0.00231003,-0.00740893,-0.0020 8947,0.00094857,-0.07528031,0.04068992,-0.06873347,0.01340302,-0.00569 755,-0.00584002,-0.00663772,-0.00225232,0.00039241,0.00264326,0.004285 11,0.00539969,0.00006621,0.00007697,0.00103008,0.00145202,-0.00290727, -0.00356017,-0.00001460,-0.00004602,-0.00020941,0.00027159,-0.00068074 ,-0.00054681,0.00016063,-0.00046095,-0.00032485,0.00069367,-0.00006262 ,0.00086321,0.08943006,-0.03479051,0.07091668,-0.00182315,0.00298526,0 .00301604,0.01094355,-0.01951505,0.02187463,-0.07106443,0.00487531,-0. 01964490,-0.00357240,0.00092620,0.00734065,0.00427578,0.00111309,0.000 37940,-0.00133947,-0.00193626,-0.00328928,0.00028368,0.00007224,-0.000 67739,-0.00268652,-0.00404321,-0.00135651,0.00006329,-0.00008965,-0.00 010698,-0.00044233,0.00050159,0.00056608,-0.00005467,0.00023049,0.0000 1836,-0.00028326,-0.00041399,-0.00097296,0.00191362,0.02339564,-0.0234 1595,0.06286152,0.00748372,-0.00520440,-0.00604137,-0.00627593,-0.0228 7641,0.02021714,0.01103517,-0.20206665,0.16446014,0.00711270,-0.004839 38,-0.01569282,-0.00817747,-0.00149649,-0.00026012,0.00293784,0.003365 16,0.00639672,0.00006408,-0.00001194,-0.00041413,-0.00512259,0.0004689 1,0.00396039,-0.00018925,0.00036923,0.00016490,0.00046209,-0.00069986, -0.00083907,0.00014046,-0.00044001,-0.00024164,-0.00107439,0.00219880, 0.00050651,-0.00095484,-0.00456328,0.00535455,-0.00770221,0.23422831,0 .00724797,-0.00802949,-0.00620402,-0.01481301,-0.00543749,0.00268780,- 0.01043334,0.18170128,-0.19254364,0.00798259,-0.00165749,-0.02167710,- 0.00998420,-0.00277789,0.00074153,0.00399195,0.00449881,0.00752002,-0. 00011824,0.00011819,0.00073046,-0.00180460,0.00166181,0.00555798,-0.00 036136,-0.00010981,0.00007393,0.00064709,-0.00110095,-0.00097481,0.000 18916,-0.00070959,-0.00029917,0.00043311,0.00092151,0.00049009,0.00086 337,0.00492295,-0.00365153,0.01584746,-0.17391991,0.20645613,0.0016318 0,-0.00097526,-0.00046013,-0.00169219,-0.00112214,-0.00031658,-0.00070 915,0.00535346,0.00187830,-0.06642311,0.01192307,-0.02370081,0.0036399 5,-0.02801907,0.02441287,0.00184414,0.00178648,0.00253533,-0.00005022, 0.00013910,0.00017841,-0.00011664,-0.00001676,-0.00003361,-0.00432721, -0.00352200,0.00115893,-0.00039133,0.00048274,-0.00068085,0.00007684,0 .00054366,0.00000486,-0.00009879,0.00003444,0.00010999,0.00001432,0.00 012187,-0.00001767,0.00079501,0.00052892,0.00028799,0.06475505,-0.0069 8519,0.00492931,0.00314003,0.00906427,0.00383617,0.00060794,0.00035293 ,-0.02117296,-0.00445072,-0.00221767,-0.22168266,0.17630601,0.01566596 ,-0.00240556,0.00904425,-0.00133789,-0.00622006,-0.00956933,0.00012996 ,-0.00018735,-0.00070125,0.00030985,0.00019165,-0.00001089,-0.00238296 ,0.00438221,0.00281628,-0.00100921,0.00034201,0.00043508,-0.00016056,0 .00094645,0.00019719,0.00004354,-0.00094493,-0.00128608,0.00013547,-0. 00009221,-0.00035310,-0.00054029,0.00149601,0.00024324,-0.01030971,0.2 3382040,-0.00671705,0.00539986,0.00298461,0.00923913,0.00284027,0.0013 7685,0.00016685,-0.01886394,-0.00820677,-0.02571515,0.16160787,-0.1775 6896,0.00976580,0.01656083,-0.01047945,-0.00293578,-0.00801905,-0.0088 5565,0.00009705,-0.00020169,-0.00055629,0.00001605,0.00019148,0.000431 44,0.00155321,0.00509585,0.00328538,-0.00014591,0.00070590,0.00245494, 0.00008813,-0.00010815,-0.00002108,0.00005640,-0.00101451,-0.00107328, 0.00037419,-0.00023099,0.00008919,0.00036214,-0.00332220,0.00128281,0. 01311283,-0.17481595,0.20497051,0.00183719,-0.00109208,-0.00075796,-0. 00191923,-0.00075357,-0.00008980,0.00180734,0.00324097,0.00368447,-0.2 7665914,0.00019488,-0.14128698,-0.02400236,0.00216444,-0.02305595,-0.0 0234294,-0.00302002,0.00509188,-0.00004796,0.00008189,0.00013043,-0.00 008028,-0.00001929,0.00009285,0.00091998,0.00121792,0.00142679,0.00044 326,-0.00014658,0.00004831,-0.00108145,-0.00021366,-0.00091760,-0.0000 4154,0.00013216,0.00022292,0.00116115,-0.00018345,-0.00012267,0.000129 79,-0.00026832,0.00002405,0.00105152,-0.00075851,0.00068212,0.29882466 ,-0.00498764,0.00340470,0.00326897,0.00603761,0.00252328,0.00006888,-0 .00793292,-0.00785872,-0.00904944,-0.00762227,-0.05199954,0.02118131,- 0.00220345,0.00429475,-0.00826770,-0.00554242,-0.00006508,-0.00169101, 0.00008783,-0.00026004,-0.00047144,0.00007117,-0.00019498,-0.00001507, 0.00111856,-0.00297629,-0.00304672,-0.00078429,0.00059210,-0.00024829, -0.00086410,0.00091078,-0.00023413,0.00013062,-0.00046795,-0.00071035, -0.00012394,0.00074845,0.00096929,0.00014083,0.00007200,-0.00032515,0. 02305119,0.00276153,0.01417443,-0.00057679,0.04851501,-0.00307075,0.00 173587,0.00147102,0.00344676,0.00164814,0.00023093,-0.00571052,-0.0041 5302,-0.00757462,-0.15586939,0.01732435,-0.14945000,0.02296120,0.00239 782,0.01469993,0.00027307,0.00235163,-0.00262527,0.00009374,-0.0002833 8,-0.00032862,0.00006290,-0.00019554,-0.00006089,0.00026925,-0.0032079 7,-0.00079726,-0.00005225,0.00017561,-0.00003325,0.00064916,0.00022022 ,0.00025728,0.00014956,-0.00020950,-0.00028402,0.00038079,-0.00026886, 0.00091640,0.00005921,-0.00032907,-0.00019049,-0.01846984,-0.00160271, -0.01011424,0.15482712,-0.01560359,0.15388312||-0.00007311,0.00001175, -0.00003672,-0.00001367,-0.00002935,0.00005946,0.00009924,0.00001975,- 0.00004344,0.00008018,0.00007367,0.00001636,-0.00000123,-0.00006453,0. 00002045,-0.00007405,0.00001441,-0.00003377,-0.00000679,-0.00000148,-0 .00000316,0.00000635,-0.00002548,-0.00002545,-0.00001044,0.00002204,0. 00002724,-0.00000696,-0.00001032,0.00001269,-0.00000756,0.00000072,-0. 00000072,-0.00000510,-0.00001560,0.00000683,0.00000393,0.00000721,0.00 000445,0.00000051,0.00000101,0.00000234,0.00000154,-0.00000190,-0.0000 0089,0.00000716,-0.00000193,-0.00000568|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:06:20 2012.