Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=NEW.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.77544 -3.42969 0.24904 C -3.85689 -2.15253 0.64035 C -3.55537 -0.95692 -0.22641 C -2.37774 -0.33274 0.5747 C -2.28285 -1.31824 1.71111 C -1.21307 -2.07154 1.99213 H -3.99941 -4.25284 0.92102 H -4.15245 -1.92763 1.66692 H -3.17713 -1.41067 2.3304 H -0.30151 -2.01311 1.4014 H -1.20403 -2.7712 2.82262 H -3.48403 -3.69995 -0.76356 H -4.35411 -0.20394 -0.30186 H -3.22638 -1.17225 -1.25221 H -1.4157 -0.27784 0.04713 H -2.58068 0.67456 0.96816 --- NEW --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -9.9878 -0.05454 0.64037 C -9.89291 -1.04004 1.77679 C -8.82313 -1.79334 2.05781 C -11.3855 -3.15148 0.31471 C -11.46695 -1.87433 0.70602 C -11.16543 -0.67872 -0.16073 H -10.19074 0.95277 1.03383 H -10.78719 -1.13247 2.39608 H -11.76251 -1.64943 1.7326 H -10.83644 -0.89405 -1.18653 H -11.96417 0.07426 -0.23619 H -9.02576 0.00036 0.11281 H -8.81409 -2.493 2.88829 H -7.91157 -1.73491 1.46708 H -11.09409 -3.42175 -0.69788 H -11.60946 -3.97464 0.9867 Iteration 1 RMS(Cart)= 0.08739225 RMS(Int)= 0.78084018 Iteration 2 RMS(Cart)= 0.05145128 RMS(Int)= 0.77446729 Iteration 3 RMS(Cart)= 0.04859786 RMS(Int)= 0.77175330 Iteration 4 RMS(Cart)= 0.04476076 RMS(Int)= 0.77207435 Iteration 5 RMS(Cart)= 0.03967815 RMS(Int)= 0.77486384 Iteration 6 RMS(Cart)= 0.03669392 RMS(Int)= 0.77837327 Iteration 7 RMS(Cart)= 0.03286583 RMS(Int)= 0.78277133 Iteration 8 RMS(Cart)= 0.01838975 RMS(Int)= 0.78692019 Iteration 9 RMS(Cart)= 0.00322921 RMS(Int)= 0.78850789 Iteration 10 RMS(Cart)= 0.00126365 RMS(Int)= 0.78908984 Iteration 11 RMS(Cart)= 0.00053711 RMS(Int)= 0.78930125 Iteration 12 RMS(Cart)= 0.00024468 RMS(Int)= 0.78937803 Iteration 13 RMS(Cart)= 0.00011884 RMS(Int)= 0.78940595 Iteration 14 RMS(Cart)= 0.00006054 RMS(Int)= 0.78941615 Iteration 15 RMS(Cart)= 0.00003177 RMS(Int)= 0.78941992 Iteration 16 RMS(Cart)= 0.00001695 RMS(Int)= 0.78942134 Iteration 17 RMS(Cart)= 0.00000913 RMS(Int)= 0.78942190 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.78942213 Iteration 19 RMS(Cart)= 0.00000269 RMS(Int)= 0.78942224 Iteration 20 RMS(Cart)= 0.00000147 RMS(Int)= 0.78942230 Iteration 21 RMS(Cart)= 0.00000080 RMS(Int)= 0.78942232 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.78942234 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.78942235 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.78942236 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.78942236 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.78942236 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.78942237 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78942237 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78942237 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78942237 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5289 2.6988 0.1596 0.1699 1.0643 2 6.3941 4.7011 -1.7277 -1.6929 0.9799 3 2.0522 2.0657 0.0135 0.0135 1.0000 4 2.0557 2.0658 0.0102 0.0102 1.0000 5 2.8482 2.7101 -0.1596 -0.1381 0.8649 6 2.0630 2.0630 0.0000 0.0000 7 2.9386 4.6313 1.7277 1.6927 0.9797 8 2.0793 2.0657 -0.0135 -0.0135 1.0000 9 2.0760 2.0658 -0.0102 -0.0102 1.0000 10 2.8482 2.6781 -0.1596 -0.1701 1.0656 11 2.0760 2.0658 -0.0102 -0.0102 1.0000 12 2.0793 2.0657 -0.0135 -0.0135 1.0000 13 2.5289 2.6663 0.1596 0.1374 0.8609 14 2.0630 2.0630 0.0000 0.0000 15 2.0557 2.0658 0.0102 0.0102 1.0000 16 2.0522 2.0657 0.0135 0.0135 1.0000 17 1.0614 1.3969 0.3419 0.3354 0.9810 18 2.1293 2.1084 -0.1055 -0.0209 0.1981 19 2.1242 2.0782 -0.1035 -0.0460 0.4450 20 1.7129 1.7305 0.1413 0.0176 0.1245 21 1.9567 1.8863 0.0325 -0.0704 -2.1647 22 2.0297 2.0449 -0.0836 0.0153 -0.1827 23 2.1855 2.1918 0.0000 0.0063 24 2.0807 2.0527 -0.0318 -0.0280 0.8790 25 2.0170 2.0368 0.0318 0.0198 0.6234 26 1.7453 1.4124 -0.3419 -0.3329 0.9736 27 2.0231 2.1214 0.0531 0.0983 1.8517 28 2.0280 2.0951 0.0481 0.0672 1.3956 29 1.8864 1.8593 -0.0867 -0.0271 0.3126 30 1.9102 1.9403 0.0233 0.0301 1.2958 31 1.8624 1.9343 0.0836 0.0719 0.8601 32 1.7453 1.4116 -0.3419 -0.3338 0.9761 33 2.0218 2.0700 -0.0325 0.0482 -1.4812 34 1.9955 1.9404 -0.1413 -0.0551 0.3897 35 1.9173 2.0448 0.1035 0.1275 1.2326 36 1.9183 2.0754 0.1055 0.1571 1.4890 37 1.8624 1.8889 0.0836 0.0264 0.3162 38 2.1855 2.1801 0.0000 -0.0054 39 2.0170 2.0585 0.0318 0.0415 1.3044 40 2.0807 2.0429 -0.0318 -0.0377 1.1850 41 1.0614 1.3994 0.3419 0.3379 0.9882 42 1.9567 1.9226 -0.0233 -0.0341 1.4675 43 1.7129 1.7278 0.0867 0.0148 0.1712 44 2.1242 2.1062 -0.0481 -0.0181 0.3751 45 2.1293 2.1328 -0.0531 0.0035 -0.0668 46 2.0297 1.9845 -0.0836 -0.0452 0.5403 47 1.7222 1.8812 0.1755 0.1590 0.9059 48 -1.4072 -1.1912 0.1753 0.2160 1.2316 49 3.1347 -2.7478 -2.6200 -5.8825 2.2452 50 0.0053 0.4629 0.5214 0.4576 0.8777 51 -0.0110 0.0445 -0.0250 0.0556 -2.2199 52 -3.1404 -3.0279 3.1164 0.1125 0.0361 53 0.0000 0.0006 0.0000 0.0006 54 -2.0074 -2.0800 -0.0655 -0.0726 1.1085 55 2.1332 2.1184 -0.0052 -0.0148 56 -2.1332 -2.0919 0.0426 0.0413 0.9692 57 2.1425 2.1107 -0.0229 -0.0318 1.3925 58 0.0000 0.0259 0.0374 0.0259 0.6931 59 2.0074 2.0512 0.0255 0.0437 1.7141 60 0.0000 -0.0294 -0.0400 -0.0294 0.7359 61 -2.1425 -2.1142 0.0203 0.0284 1.3949 62 -2.0733 -1.8889 0.1755 0.1844 1.0504 63 2.1878 2.5811 -2.6613 0.3933 -0.1478 64 -0.0206 0.0184 0.0158 0.0389 2.4652 65 1.0565 1.1841 0.1753 0.1276 0.7279 66 -0.9656 -0.6291 0.4801 0.3365 0.7008 67 3.1092 3.0914 0.0156 -0.0178 -1.1432 68 0.0000 -0.0007 0.0000 -0.0007 69 2.0585 2.0247 -0.0255 -0.0338 1.3255 70 -2.0480 -2.0527 -0.0426 -0.0047 0.1110 71 2.1229 2.0999 0.0052 -0.0230 72 -2.1019 -2.1580 -0.0203 -0.0562 2.7605 73 0.0749 0.0478 -0.0374 -0.0271 0.7232 74 -2.1384 -2.0742 0.0655 0.0642 0.9803 75 -0.0799 -0.0489 0.0400 0.0310 0.7765 76 2.0968 2.1569 0.0229 0.0601 2.6298 77 2.0733 1.9172 -0.1755 -0.1561 0.8890 78 -1.0565 -1.2877 -0.1753 -0.2312 1.3183 79 -0.0611 -0.1344 0.0250 -0.0733 -2.9300 80 3.0923 2.9439 -3.1164 -0.1484 0.0476 81 -2.1053 -2.4596 2.6200 -0.3544 -0.1353 82 1.0481 0.6187 -0.5214 -0.4295 0.8236 83 -1.7222 -1.9113 -0.1755 -0.1891 1.0773 84 0.0110 -0.0317 -0.0158 -0.0428 2.7072 85 -3.1347 2.7225 2.6613 5.8572 2.2009 86 1.4072 1.2931 -0.1753 -0.1141 0.6509 87 3.1404 -3.1105 -0.0156 -6.2510 400.8275 88 -0.0053 -0.3563 -0.4801 -0.3510 0.7310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 1.3382 1.5072 estimate D2E/DX2 ! ! R2 R(1,6) 2.4877 3.3836 1.5551 estimate D2E/DX2 ! ! R3 R(1,7) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R5 R(2,3) 1.4341 1.5072 1.3382 estimate D2E/DX2 ! ! R6 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R7 R(3,4) 2.4508 1.5551 3.3836 estimate D2E/DX2 ! ! R8 R(3,13) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R10 R(4,5) 1.4172 1.5072 1.3382 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R12 R(4,16) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R13 R(5,6) 1.411 1.3382 1.5072 estimate D2E/DX2 ! ! R14 R(5,9) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R16 R(6,11) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.0359 60.8161 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8023 121.9994 109.9125 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.0715 121.7092 109.8543 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1519 98.144 114.3313 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.0761 112.111 115.8389 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.1667 116.291 106.708 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5797 125.2204 125.2204 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6089 119.2125 115.5638 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.701 115.5638 119.2125 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9262 100.0 60.8161 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.5483 115.9176 121.9994 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.0423 116.1937 121.7092 estimate D2E/DX2 ! ! A13 A(4,3,13) 106.5288 108.0822 98.144 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.1728 109.4463 112.111 estimate D2E/DX2 ! ! A15 A(13,3,14) 110.8294 106.708 116.291 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.8767 100.0 60.8161 estimate D2E/DX2 ! ! A17 A(3,4,15) 118.5998 115.8389 112.111 estimate D2E/DX2 ! ! A18 A(3,4,16) 111.1771 114.3313 98.144 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.1605 109.8543 121.7092 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.911 109.9125 121.9994 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.2232 106.708 116.291 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.9126 125.2204 125.2204 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.9435 115.5638 119.2125 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.0506 119.2125 115.5638 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1774 60.8161 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.1558 112.111 109.4463 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9946 98.144 108.0822 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.6747 121.7092 116.1937 estimate D2E/DX2 ! ! A29 A(5,6,11) 122.2026 121.9994 115.9176 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.7023 116.291 106.708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.786 98.6744 118.7905 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -68.2531 -80.6263 -60.5329 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.4373 179.6035 -120.6226 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 26.5235 0.3028 60.054 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5514 -0.6317 -3.4995 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -173.4878 -179.9324 177.1771 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.032 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.1758 -115.0183 -122.5195 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.3758 122.223 121.6312 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.857 -122.223 -117.3408 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.9352 122.7588 120.1397 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 1.4868 0.0 4.2904 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.5234 115.0183 117.9412 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -1.6845 0.0 -4.5783 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.1329 -122.7588 -120.4276 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.2258 -118.7905 -98.6744 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 147.8867 125.3543 -179.6035 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 1.0526 -1.1781 0.6317 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 67.8455 60.5329 80.6263 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.0421 -55.3223 -0.3028 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.1239 178.1454 179.9324 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0378 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.0041 117.9412 115.0183 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -117.6117 -117.3408 -122.223 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.3129 121.6312 122.223 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.6452 -120.4276 -122.7588 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 2.7391 4.2904 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.8426 -122.5195 -115.0183 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -2.8007 -4.5783 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.5835 120.1397 122.7588 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.8488 118.7905 98.6744 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7774 -60.5329 -80.6263 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.7008 -3.4995 -0.6317 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.673 177.1771 -179.9324 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -140.9261 -120.6226 179.6035 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.4477 60.054 0.3028 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -109.5097 -98.6744 -118.7905 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.818 0.6317 -1.1781 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 155.9896 -179.6035 125.3543 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0872 80.6263 60.5329 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -178.2211 179.9324 178.1454 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -20.4135 -0.3028 -55.3223 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 -3.370191 -3.380761 0.463319 2 6 0 -3.857500 -2.045839 0.605155 3 6 0 -3.940925 -1.072076 -0.444399 4 6 0 -2.080499 -0.110148 0.828310 5 6 0 -2.338886 -1.247679 1.633074 6 6 0 -1.490450 -2.369845 1.741357 7 1 0 -3.661712 -4.161230 1.171002 8 1 0 -4.134939 -1.712299 1.606938 9 1 0 -3.231399 -1.237578 2.261651 10 1 0 -0.565939 -2.428098 1.160885 11 1 0 -1.503607 -3.028055 2.614007 12 1 0 -2.984913 -3.705308 -0.506883 13 1 0 -4.729975 -0.315743 -0.461481 14 1 0 -3.631243 -1.333751 -1.459626 15 1 0 -1.098072 -0.047950 0.352884 16 1 0 -2.336535 0.879813 1.214777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428147 0.000000 3 C 2.545528 1.434133 0.000000 4 C 3.534605 2.637125 2.450771 0.000000 5 C 2.642339 1.999966 2.629308 1.417175 0.000000 6 C 2.487722 2.645535 3.530802 2.507597 1.410966 7 H 1.093129 2.198499 3.497192 4.362217 3.232980 8 H 2.162515 1.091691 2.157663 2.719167 1.855360 9 H 2.801160 1.946603 2.802414 2.156417 1.091691 10 H 3.042696 3.359960 3.975709 2.788798 2.181672 11 H 2.869494 3.246697 4.372667 3.469251 2.197649 12 H 1.093189 2.179880 2.802102 3.940290 3.322154 13 H 3.478304 2.211822 1.093129 2.953904 3.312547 14 H 2.820659 2.195811 1.093189 3.022692 3.352968 15 H 4.035139 3.416086 3.125109 1.093189 2.148920 16 H 4.448103 3.353268 3.022714 1.093129 2.168225 6 7 8 9 10 6 C 0.000000 7 H 2.872063 0.000000 8 H 2.728325 2.532044 0.000000 9 H 2.140943 3.149989 1.212598 0.000000 10 H 1.093189 3.547909 3.667300 3.119888 0.000000 11 H 1.093129 2.832625 3.109551 2.513012 1.830501 12 H 3.011887 1.865803 3.124562 3.716884 3.203771 13 H 4.423387 4.312071 2.565695 3.242060 4.943006 14 H 3.987829 3.862095 3.130627 3.743932 4.178608 15 H 2.733681 4.915347 3.683106 3.099950 2.569267 16 H 3.399032 5.212497 3.179165 2.525880 3.752357 11 12 13 14 15 11 H 0.000000 12 H 3.520354 0.000000 13 H 5.217730 3.812671 0.000000 14 H 4.898162 2.636238 1.799957 0.000000 15 H 3.762733 4.204240 3.731705 3.369783 0.000000 16 H 4.233562 4.940429 3.157174 3.705208 1.771269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273177 1.245714 0.192237 2 6 0 -1.013029 -0.017984 -0.420132 3 6 0 -1.206896 -1.298950 0.194912 4 6 0 1.243082 -1.236596 0.195800 5 6 0 0.986613 0.017244 -0.412881 6 6 0 1.214418 1.270836 0.193285 7 1 0 -1.455780 2.135467 -0.415979 8 1 0 -0.572059 -0.015032 -1.418794 9 1 0 0.639623 0.021998 -1.447949 10 1 0 1.590044 1.334840 1.217917 11 1 0 1.376392 2.179947 -0.391704 12 1 0 -1.613099 1.272730 1.230883 13 1 0 -1.495446 -2.176342 -0.389771 14 1 0 -1.600592 -1.363416 1.212709 15 1 0 1.765973 -1.227643 1.155783 16 1 0 1.658877 -2.044129 -0.412424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2679642 3.7576582 2.3005845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9403572212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724106. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411214988 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.18418 -11.18097 -11.18071 -11.17927 -11.17367 Alpha occ. eigenvalues -- -11.17057 -1.10685 -1.01462 -0.92241 -0.87891 Alpha occ. eigenvalues -- -0.82527 -0.71108 -0.66355 -0.60741 -0.60168 Alpha occ. eigenvalues -- -0.56692 -0.54141 -0.53315 -0.51067 -0.48544 Alpha occ. eigenvalues -- -0.43999 -0.26402 -0.25450 Alpha virt. eigenvalues -- 0.09061 0.11062 0.23718 0.29160 0.30301 Alpha virt. eigenvalues -- 0.31660 0.34625 0.34696 0.35663 0.35811 Alpha virt. eigenvalues -- 0.36657 0.39155 0.48653 0.50460 0.53961 Alpha virt. eigenvalues -- 0.57917 0.62048 0.83075 0.86692 0.94729 Alpha virt. eigenvalues -- 0.96946 0.98170 1.02525 1.02762 1.04137 Alpha virt. eigenvalues -- 1.04601 1.06185 1.10970 1.15144 1.21216 Alpha virt. eigenvalues -- 1.21979 1.25026 1.27076 1.30408 1.30918 Alpha virt. eigenvalues -- 1.34574 1.35043 1.35641 1.35764 1.36967 Alpha virt. eigenvalues -- 1.43182 1.45378 1.59682 1.61962 1.68014 Alpha virt. eigenvalues -- 1.76882 1.81327 2.05645 2.10435 2.30727 Alpha virt. eigenvalues -- 2.93814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260151 0.493036 -0.066799 -0.003301 -0.052502 -0.002591 2 C 0.493036 5.839204 0.440872 -0.053820 -0.494756 -0.056711 3 C -0.066799 0.440872 5.235845 0.073475 -0.050935 -0.003683 4 C -0.003301 -0.053820 0.073475 5.263884 0.427698 -0.073437 5 C -0.052502 -0.494756 -0.050935 0.427698 5.846991 0.493112 6 C -0.002591 -0.056711 -0.003683 -0.073437 0.493112 5.275990 7 H 0.388517 -0.047020 0.001692 -0.000022 0.000816 -0.000678 8 H -0.045954 0.418662 -0.047309 0.001762 -0.045328 0.001614 9 H 0.002299 -0.060777 0.003222 -0.042314 0.426432 -0.044962 10 H -0.000589 0.000822 0.000114 0.000215 -0.050569 0.394220 11 H -0.000471 0.000913 -0.000028 0.001860 -0.046620 0.389046 12 H 0.391299 -0.051637 0.000741 0.000100 0.001086 -0.000470 13 H 0.001643 -0.044408 0.386793 -0.001604 0.000458 -0.000014 14 H 0.000291 -0.049391 0.388612 -0.000910 0.001131 0.000115 15 H 0.000110 0.001078 -0.000084 0.393109 -0.055755 -0.000537 16 H -0.000008 0.000589 -0.001590 0.388201 -0.049759 0.002201 7 8 9 10 11 12 1 C 0.388517 -0.045954 0.002299 -0.000589 -0.000471 0.391299 2 C -0.047020 0.418662 -0.060777 0.000822 0.000913 -0.051637 3 C 0.001692 -0.047309 0.003222 0.000114 -0.000028 0.000741 4 C -0.000022 0.001762 -0.042314 0.000215 0.001860 0.000100 5 C 0.000816 -0.045328 0.426432 -0.050569 -0.046620 0.001086 6 C -0.000678 0.001614 -0.044962 0.394220 0.389046 -0.000470 7 H 0.459938 -0.000819 0.000116 0.000001 -0.000057 -0.021332 8 H -0.000819 0.515062 -0.030565 -0.000094 0.000135 0.002004 9 H 0.000116 -0.030565 0.495408 0.001928 -0.000725 -0.000102 10 H 0.000001 -0.000094 0.001928 0.471003 -0.024889 -0.000153 11 H -0.000057 0.000135 -0.000725 -0.024889 0.469526 0.000007 12 H -0.021332 0.002004 -0.000102 -0.000153 0.000007 0.464216 13 H -0.000040 -0.001595 0.000123 0.000001 0.000000 -0.000009 14 H 0.000015 0.002099 -0.000113 -0.000015 0.000001 0.001490 15 H 0.000001 -0.000109 0.002331 0.001676 0.000037 -0.000013 16 H 0.000000 0.000154 -0.002311 -0.000004 -0.000057 0.000001 13 14 15 16 1 C 0.001643 0.000291 0.000110 -0.000008 2 C -0.044408 -0.049391 0.001078 0.000589 3 C 0.386793 0.388612 -0.000084 -0.001590 4 C -0.001604 -0.000910 0.393109 0.388201 5 C 0.000458 0.001131 -0.055755 -0.049759 6 C -0.000014 0.000115 -0.000537 0.002201 7 H -0.000040 0.000015 0.000001 0.000000 8 H -0.001595 0.002099 -0.000109 0.000154 9 H 0.000123 -0.000113 0.002331 -0.002311 10 H 0.000001 -0.000015 0.001676 -0.000004 11 H 0.000000 0.000001 0.000037 -0.000057 12 H -0.000009 0.001490 -0.000013 0.000001 13 H 0.471776 -0.029110 0.000009 -0.000097 14 H -0.029110 0.478256 -0.000148 0.000012 15 H 0.000009 -0.000148 0.490671 -0.033801 16 H -0.000097 0.000012 -0.033801 0.488888 Mulliken charges: 1 1 C -0.365132 2 C -0.336657 3 C -0.360939 4 C -0.374896 5 C -0.351501 6 C -0.373215 7 H 0.218873 8 H 0.230282 9 H 0.250011 10 H 0.206332 11 H 0.211324 12 H 0.212771 13 H 0.216074 14 H 0.207664 15 H 0.201426 16 H 0.207581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066513 2 C -0.106375 3 C 0.062800 4 C 0.034111 5 C -0.101491 6 C 0.044441 Electronic spatial extent (au): = 608.2229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0408 Y= 0.3128 Z= -0.3732 Tot= 0.4887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7306 YY= -37.1208 ZZ= -37.0548 XY= -0.1092 XZ= -0.2628 YZ= 0.2600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7619 YY= 1.8479 ZZ= 1.9139 XY= -0.1092 XZ= -0.2628 YZ= 0.2600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6565 YYY= 3.1700 ZZZ= 0.2161 XYY= -1.1104 XXY= -2.5500 XXZ= 6.6821 XZZ= 0.0498 YZZ= 0.6871 YYZ= -3.2980 XYZ= 0.4931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3901 YYYY= -337.2960 ZZZZ= -91.5183 XXXY= -3.4232 XXXZ= 0.1192 YYYX= 2.0704 YYYZ= -0.2247 ZZZX= -1.2696 ZZZY= 0.9944 XXYY= -106.9636 XXZZ= -77.7645 YYZZ= -72.8529 XXYZ= 0.6017 YYXZ= -0.0862 ZZXY= 0.1802 N-N= 2.259403572212D+02 E-N=-9.894861468157D+02 KE= 2.307774650270D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035621676 0.055198351 -0.011194809 2 6 -0.097907065 -0.084918879 -0.095419463 3 6 0.005798580 -0.027826922 0.016852823 4 6 0.010975526 -0.016436117 0.021487276 5 6 0.143731364 0.037231701 0.084272156 6 6 -0.007972575 0.046818291 0.004903637 7 1 0.013643325 0.014919759 -0.002324790 8 1 -0.052344497 -0.034973981 -0.053249898 9 1 0.063245235 0.025428424 0.021877447 10 1 -0.015104510 0.002492220 0.001588575 11 1 -0.012751636 0.004616973 -0.015138517 12 1 -0.003846033 0.004624676 0.013313545 13 1 0.017276527 -0.002032034 0.014848498 14 1 0.003865402 -0.000947813 0.015194628 15 1 -0.014608418 -0.010395056 -0.006665688 16 1 -0.018379549 -0.013799593 -0.010345420 ------------------------------------------------------------------- Cartesian Forces: Max 0.143731364 RMS 0.040488140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109468999 RMS 0.036559626 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 --- 0.00719 0.01678 0.01760 0.01906 0.03067 Eigenvalues --- 0.03251 0.03626 0.03777 0.04723 0.04952 Eigenvalues --- 0.05000 0.05017 0.05136 0.05972 0.07403 Eigenvalues --- 0.07505 0.07657 0.08159 0.08395 0.08858 Eigenvalues --- 0.08897 0.10011 0.10231 0.12589 0.15958 Eigenvalues --- 0.15968 0.17461 0.21946 0.34445 0.34447 Eigenvalues --- 0.34447 0.34447 0.34451 0.34454 0.34454 Eigenvalues --- 0.34454 0.34618 0.34618 0.37416 0.39496 Eigenvalues --- 0.41808 0.427311000.000001000.000001000.00000 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 D26 D14 D15 D11 1 0.22815 0.22302 0.22292 0.22131 0.22115 D12 D30 D27 D23 D28 1 0.21954 0.21806 0.21292 0.20229 0.19856 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05503 -0.05503 0.01776 0.05017 2 R2 -0.58331 0.58331 0.02524 0.01678 3 R3 0.00457 -0.00457 0.00387 0.01760 4 R4 0.00343 -0.00343 -0.02288 0.01906 5 R5 -0.05313 0.05313 0.05515 0.03067 6 R6 0.00000 0.00000 0.04151 0.03251 7 R7 0.58330 -0.58330 0.00066 0.03626 8 R8 -0.00457 0.00457 0.06888 0.03777 9 R9 -0.00343 0.00343 -0.00031 0.04723 10 R10 -0.05471 0.05471 0.00600 0.04952 11 R11 -0.00343 0.00343 -0.00163 0.05000 12 R12 -0.00457 0.00457 0.00009 0.00719 13 R13 0.05283 -0.05283 0.00381 0.05136 14 R14 0.00000 0.00000 -0.00116 0.05972 15 R15 0.00343 -0.00343 -0.00356 0.07403 16 R16 0.00457 -0.00457 0.00485 0.07505 17 A1 0.11359 -0.11359 0.01132 0.07657 18 A2 -0.02001 0.02001 -0.00688 0.08159 19 A3 -0.02094 0.02094 0.00073 0.08395 20 A4 0.04139 -0.04139 0.00361 0.08858 21 A5 0.00182 -0.00182 0.00031 0.08897 22 A6 -0.01337 0.01337 -0.02560 0.10011 23 A7 0.00041 -0.00041 -0.07799 0.10231 24 A8 -0.01044 0.01044 -0.00458 0.12589 25 A9 0.00988 -0.00988 -0.00054 0.15958 26 A10 -0.11392 0.11392 -0.00006 0.15968 27 A11 0.02509 -0.02509 0.00140 0.17461 28 A12 0.01778 -0.01778 0.06523 0.21946 29 A13 -0.02830 0.02830 -0.00144 0.34445 30 A14 0.01066 -0.01066 -0.00632 0.34447 31 A15 0.02843 -0.02843 -0.01136 0.34447 32 A16 -0.11257 0.11257 0.00005 0.34447 33 A17 -0.00523 0.00523 0.00071 0.34451 34 A18 -0.04525 0.04525 -0.00827 0.34454 35 A19 0.04453 -0.04453 -0.00507 0.34454 36 A20 0.04760 -0.04760 -0.01029 0.34454 37 A21 0.03254 -0.03254 -0.01944 0.34618 38 A22 0.00000 0.00000 -0.02312 0.34618 39 A23 0.01116 -0.01116 -0.02492 0.37416 40 A24 -0.01133 0.01133 -0.00837 0.39496 41 A25 0.11333 -0.11333 -0.03467 0.41808 42 A26 -0.01112 0.01112 -0.06456 0.42731 43 A27 0.02659 -0.02659 0.000001000.00000 44 A28 -0.01273 0.01273 0.000001000.00000 45 A29 -0.01024 0.01024 0.000001000.00000 46 A30 -0.02479 0.02479 0.000001000.00000 47 D1 0.05481 -0.05481 0.000001000.00000 48 D2 0.05715 -0.05715 0.000001000.00000 49 D3 0.17210 -0.17210 0.000001000.00000 50 D4 0.17444 -0.17444 0.000001000.00000 51 D5 -0.00793 0.00793 0.000001000.00000 52 D6 -0.00558 0.00558 0.000001000.00000 53 D7 0.00052 -0.00052 0.000001000.00000 54 D8 -0.02253 0.02253 0.000001000.00000 55 D9 -0.00367 0.00367 0.000001000.00000 56 D10 0.01582 -0.01582 0.000001000.00000 57 D11 -0.00723 0.00723 0.000001000.00000 58 D12 0.01163 -0.01163 0.000001000.00000 59 D13 0.00984 -0.00984 0.000001000.00000 60 D14 -0.01321 0.01321 0.000001000.00000 61 D15 0.00564 -0.00564 0.000001000.00000 62 D16 0.05618 -0.05618 0.000001000.00000 63 D17 0.15727 -0.15727 0.000001000.00000 64 D18 0.00566 -0.00566 0.000001000.00000 65 D19 0.05315 -0.05315 0.000001000.00000 66 D20 0.15423 -0.15423 0.000001000.00000 67 D21 0.00262 -0.00262 0.000001000.00000 68 D22 0.00034 -0.00034 0.000001000.00000 69 D23 -0.00872 0.00872 0.000001000.00000 70 D24 -0.01000 0.01000 0.000001000.00000 71 D25 -0.00169 0.00169 0.000001000.00000 72 D26 -0.01075 0.01075 0.000001000.00000 73 D27 -0.01203 0.01203 0.000001000.00000 74 D28 0.02129 -0.02129 0.000001000.00000 75 D29 0.01223 -0.01223 0.000001000.00000 76 D30 0.01095 -0.01095 0.000001000.00000 77 D31 -0.05506 0.05506 0.000001000.00000 78 D32 -0.05880 0.05880 0.000001000.00000 79 D33 0.00269 -0.00269 0.000001000.00000 80 D34 -0.00105 0.00105 0.000001000.00000 81 D35 -0.16523 0.16523 0.000001000.00000 82 D36 -0.16897 0.16897 0.000001000.00000 83 D37 -0.05614 0.05614 0.000001000.00000 84 D38 -0.00486 0.00486 0.000001000.00000 85 D39 -0.15905 0.15905 0.000001000.00000 86 D40 -0.05316 0.05316 0.000001000.00000 87 D41 -0.00189 0.00189 0.000001000.00000 88 D42 -0.15608 0.15608 0.000001000.00000 RFO step: Lambda0=5.582044328D-02 Lambda=-1.25163252D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.03525978 RMS(Int)= 0.00303576 Iteration 2 RMS(Cart)= 0.00426988 RMS(Int)= 0.00025439 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00025438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69881 -0.09564 0.00000 0.00912 0.00914 2.70795 R2 4.70111 0.10947 0.00000 -0.16411 -0.16417 4.53694 R3 2.06571 -0.01580 0.00000 -0.00026 -0.00026 2.06546 R4 2.06583 -0.01454 0.00000 -0.00050 -0.00050 2.06533 R5 2.71012 -0.07090 0.00000 -0.02532 -0.02532 2.68480 R6 2.06300 -0.04625 0.00000 -0.00528 -0.00528 2.05772 R7 4.63129 0.08649 0.00000 0.22883 0.22889 4.86018 R8 2.06571 -0.01411 0.00000 -0.00317 -0.00317 2.06254 R9 2.06583 -0.01279 0.00000 -0.00263 -0.00263 2.06320 R10 2.67807 -0.05243 0.00000 -0.02364 -0.02367 2.65440 R11 2.06583 -0.01082 0.00000 -0.00241 -0.00241 2.06342 R12 2.06571 -0.01185 0.00000 -0.00291 -0.00291 2.06280 R13 2.66634 -0.08573 0.00000 0.00979 0.00979 2.67613 R14 2.06300 -0.03887 0.00000 -0.00444 -0.00444 2.05856 R15 2.06583 -0.01375 0.00000 -0.00041 -0.00041 2.06542 R16 2.06571 -0.01471 0.00000 -0.00013 -0.00013 2.06558 A1 1.39689 0.04542 0.00000 0.04995 0.04989 1.44678 A2 2.10840 -0.00341 0.00000 -0.00775 -0.00900 2.09940 A3 2.07819 -0.00606 0.00000 -0.00810 -0.00842 2.06977 A4 1.73053 0.01352 0.00000 0.01754 0.01793 1.74846 A5 1.88628 -0.05240 0.00000 -0.01085 -0.01079 1.87549 A6 2.04494 0.00692 0.00000 -0.00379 -0.00415 2.04079 A7 2.19178 0.05594 0.00000 0.00721 0.00724 2.19902 A8 2.05266 -0.02914 0.00000 -0.00738 -0.00740 2.04527 A9 2.03682 -0.02791 0.00000 -0.00022 -0.00025 2.03657 A10 1.41243 0.05015 0.00000 -0.02696 -0.02704 1.38539 A11 2.12142 -0.01056 0.00000 0.00649 0.00610 2.12752 A12 2.09513 -0.01064 0.00000 0.00383 0.00345 2.09858 A13 1.85928 0.00993 0.00000 -0.00732 -0.00727 1.85201 A14 1.94033 -0.05476 0.00000 -0.00837 -0.00829 1.93204 A15 1.93434 0.01582 0.00000 0.01234 0.01213 1.94647 A16 1.41157 0.04651 0.00000 -0.02690 -0.02695 1.38461 A17 2.06996 -0.05537 0.00000 -0.01431 -0.01412 2.05584 A18 1.94041 0.01093 0.00000 -0.01341 -0.01324 1.92717 A19 2.04484 -0.01393 0.00000 0.01247 0.01192 2.05675 A20 2.07539 -0.00913 0.00000 0.01459 0.01406 2.08945 A21 1.88885 0.01922 0.00000 0.01451 0.01399 1.90285 A22 2.18014 0.06417 0.00000 0.00875 0.00876 2.18889 A23 2.05850 -0.03100 0.00000 -0.00030 -0.00031 2.05819 A24 2.04292 -0.03175 0.00000 -0.00812 -0.00813 2.03479 A25 1.39936 0.03871 0.00000 0.04866 0.04853 1.44789 A26 1.92258 -0.05333 0.00000 -0.01560 -0.01564 1.90694 A27 1.72778 0.01590 0.00000 0.01268 0.01296 1.74074 A28 2.10617 -0.00775 0.00000 -0.00584 -0.00592 2.10025 A29 2.13284 -0.00337 0.00000 -0.00454 -0.00550 2.12734 A30 1.98448 0.00947 0.00000 -0.00684 -0.00705 1.97743 D1 1.88122 -0.06927 0.00000 -0.00141 -0.00143 1.87979 D2 -1.19124 -0.04793 0.00000 0.00553 0.00551 -1.18573 D3 -2.74780 -0.02650 0.00000 0.04926 0.04904 -2.69876 D4 0.46292 -0.00516 0.00000 0.05620 0.05599 0.51891 D5 0.04453 -0.03349 0.00000 -0.01564 -0.01555 0.02898 D6 -3.02793 -0.01215 0.00000 -0.00869 -0.00861 -3.03654 D7 0.00056 -0.00116 0.00000 -0.00006 -0.00005 0.00051 D8 -2.08001 -0.00507 0.00000 -0.00948 -0.00915 -2.08916 D9 2.11841 -0.00319 0.00000 -0.00214 -0.00159 2.11681 D10 -2.09190 -0.00005 0.00000 0.00553 0.00496 -2.08694 D11 2.11072 -0.00396 0.00000 -0.00389 -0.00415 2.10657 D12 0.02595 -0.00208 0.00000 0.00345 0.00341 0.02936 D13 2.05117 0.00650 0.00000 0.00554 0.00525 2.05642 D14 -0.02940 0.00259 0.00000 -0.00389 -0.00385 -0.03325 D15 -2.11417 0.00447 0.00000 0.00346 0.00370 -2.11046 D16 -1.88890 0.06756 0.00000 0.03893 0.03884 -1.85005 D17 2.58111 0.02604 0.00000 0.06359 0.06366 2.64477 D18 0.01837 0.03185 0.00000 0.01438 0.01431 0.03269 D19 1.18413 0.04631 0.00000 0.03179 0.03167 1.21580 D20 -0.62905 0.00479 0.00000 0.05645 0.05649 -0.57256 D21 3.09139 0.01060 0.00000 0.00723 0.00715 3.09854 D22 -0.00066 0.00274 0.00000 0.00062 0.00063 -0.00003 D23 2.02465 0.00654 0.00000 -0.00061 -0.00055 2.02410 D24 -2.05271 -0.00412 0.00000 -0.00524 -0.00528 -2.05799 D25 2.09986 0.00417 0.00000 0.00072 0.00079 2.10064 D26 -2.15802 0.00797 0.00000 -0.00051 -0.00040 -2.15841 D27 0.04781 -0.00269 0.00000 -0.00514 -0.00512 0.04268 D28 -2.07420 -0.00192 0.00000 0.00632 0.00626 -2.06794 D29 -0.04888 0.00188 0.00000 0.00509 0.00507 -0.04381 D30 2.15694 -0.00878 0.00000 0.00046 0.00035 2.15729 D31 1.91722 -0.06903 0.00000 -0.03865 -0.03857 1.87865 D32 -1.28766 -0.04289 0.00000 -0.03242 -0.03230 -1.31996 D33 -0.13440 -0.02843 0.00000 -0.01029 -0.01008 -0.14448 D34 2.94390 -0.00229 0.00000 -0.00405 -0.00381 2.94009 D35 -2.45962 -0.03215 0.00000 -0.06787 -0.06810 -2.52773 D36 0.61868 -0.00601 0.00000 -0.06163 -0.06183 0.55685 D37 -1.91131 0.07278 0.00000 0.00141 0.00146 -1.90984 D38 -0.03173 0.03268 0.00000 0.01083 0.01082 -0.02091 D39 2.72253 0.02953 0.00000 -0.04430 -0.04415 2.67838 D40 1.29306 0.04687 0.00000 -0.00503 -0.00498 1.28809 D41 -3.11055 0.00677 0.00000 0.00440 0.00437 -3.10617 D42 -0.35628 0.00362 0.00000 -0.05073 -0.05059 -0.40688 Item Value Threshold Converged? Maximum Force 0.109469 0.000450 NO RMS Force 0.036560 0.000300 NO Maximum Displacement 0.097509 0.001800 NO RMS Displacement 0.038278 0.001200 NO Predicted change in Energy=-1.782729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331074 -3.365264 0.481796 2 6 0 -3.877654 -2.044854 0.587683 3 6 0 -3.988749 -1.100059 -0.467546 4 6 0 -2.037590 -0.090197 0.869545 5 6 0 -2.321466 -1.227893 1.642916 6 6 0 -1.517410 -2.391273 1.717119 7 1 0 -3.641337 -4.147826 1.178912 8 1 0 -4.174915 -1.707539 1.579425 9 1 0 -3.204527 -1.204131 2.280338 10 1 0 -0.599284 -2.466192 1.128883 11 1 0 -1.522112 -3.041339 2.595852 12 1 0 -2.933313 -3.690844 -0.482709 13 1 0 -4.772032 -0.340093 -0.481149 14 1 0 -3.668803 -1.363686 -1.477573 15 1 0 -1.061681 -0.034857 0.382905 16 1 0 -2.304838 0.899498 1.244574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432984 0.000000 3 C 2.542624 1.420735 0.000000 4 C 3.542529 2.699252 2.571897 0.000000 5 C 2.633603 2.050040 2.692624 1.404649 0.000000 6 C 2.400844 2.639390 3.542246 2.506775 1.416145 7 H 1.092994 2.197245 3.481436 4.374021 3.237803 8 H 2.159840 1.088898 2.143310 2.772703 1.915559 9 H 2.814474 2.006240 2.859494 2.143111 1.089343 10 H 2.947835 3.349348 3.987904 2.789504 2.182551 11 H 2.801161 3.251815 4.386032 3.457614 2.199010 12 H 1.092925 2.178715 2.797559 3.949122 3.310403 13 H 3.486442 2.201936 1.091451 3.060064 3.362307 14 H 2.821259 2.184695 1.091796 3.129152 3.401648 15 H 4.031318 3.465793 3.228877 1.091915 2.144299 16 H 4.452323 3.402126 3.124922 1.091588 2.164427 6 7 8 9 10 6 C 0.000000 7 H 2.808239 0.000000 8 H 2.747505 2.529845 0.000000 9 H 2.138431 3.173214 1.298597 0.000000 10 H 1.092973 3.476275 3.682891 3.115436 0.000000 11 H 1.093060 2.779055 3.138394 2.511056 1.826036 12 H 2.921114 1.863092 3.118889 3.727161 3.089449 13 H 4.430833 4.305009 2.544095 3.290812 4.952204 14 H 3.986286 3.848259 3.117630 3.789843 4.175054 15 H 2.745999 4.919833 3.731186 3.091802 2.584894 16 H 3.416506 5.221687 3.225826 2.511474 3.774939 11 12 13 14 15 11 H 0.000000 12 H 3.448316 0.000000 13 H 5.227489 3.822096 0.000000 14 H 4.900571 2.635595 1.804915 0.000000 15 H 3.761391 4.197443 3.821840 3.467600 0.000000 16 H 4.238963 4.944666 3.256033 3.793743 1.777901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210889 1.267940 0.186445 2 6 0 -1.037720 -0.019137 -0.419268 3 6 0 -1.285806 -1.273545 0.199927 4 6 0 1.285934 -1.245066 0.200163 5 6 0 1.012290 -0.010805 -0.412011 6 6 0 1.189941 1.259838 0.187467 7 1 0 -1.400822 2.147852 -0.433488 8 1 0 -0.614803 -0.044042 -1.422373 9 1 0 0.683233 -0.018205 -1.450440 10 1 0 1.550289 1.339307 1.216264 11 1 0 1.378090 2.157560 -0.407070 12 1 0 -1.539050 1.315975 1.227833 13 1 0 -1.578935 -2.153087 -0.376048 14 1 0 -1.671336 -1.316288 1.220494 15 1 0 1.794849 -1.233504 1.166160 16 1 0 1.675989 -2.070912 -0.397667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2747907 3.6864868 2.2762225 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2424064450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.004157 0.000150 0.007121 Ang= 0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.437004543 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218194 0.041103411 0.001032524 2 6 -0.094427588 -0.038249621 -0.099150531 3 6 -0.013226364 -0.055130470 0.021252334 4 6 0.027056818 -0.024577030 0.047942751 5 6 0.117890912 0.068041691 0.060928897 6 6 -0.014933804 0.010048917 -0.012321504 7 1 0.009806702 0.014342409 -0.004183839 8 1 -0.042495492 -0.029613924 -0.043513920 9 1 0.051202101 0.019537043 0.015939209 10 1 -0.014416771 0.003484580 0.002561107 11 1 -0.010713308 0.007938612 -0.012584793 12 1 -0.004854680 0.004130947 0.012988371 13 1 0.019574908 0.001640785 0.014999316 14 1 0.003853341 -0.000159027 0.013717629 15 1 -0.013839462 -0.009546165 -0.006814675 16 1 -0.020259118 -0.012992157 -0.012792877 ------------------------------------------------------------------- Cartesian Forces: Max 0.117890912 RMS 0.036150361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090274087 RMS 0.030885248 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 --- -0.15155 0.00706 0.01710 0.01772 0.01995 Eigenvalues --- 0.03148 0.03405 0.03732 0.04632 0.04826 Eigenvalues --- 0.05086 0.05258 0.05422 0.05949 0.07412 Eigenvalues --- 0.07503 0.07758 0.08092 0.08282 0.08655 Eigenvalues --- 0.08762 0.10070 0.11113 0.12476 0.15940 Eigenvalues --- 0.15970 0.17516 0.21875 0.34397 0.34445 Eigenvalues --- 0.34447 0.34447 0.34449 0.34452 0.34454 Eigenvalues --- 0.34454 0.34560 0.34618 0.36408 0.37589 Eigenvalues --- 0.40567 0.425341000.000001000.000001000.00000 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 D4 D35 1 0.57765 -0.57591 -0.17895 -0.17683 0.17469 D36 D42 D20 D17 D39 1 0.17296 0.16315 -0.16213 -0.16084 0.16083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05366 -0.05366 -0.02253 -0.15155 2 R2 -0.57765 0.57765 -0.00025 0.00706 3 R3 0.00455 -0.00455 0.00818 0.01710 4 R4 0.00342 -0.00342 0.00211 0.01772 5 R5 -0.05368 0.05368 -0.00398 0.01995 6 R6 0.00014 -0.00014 -0.00607 0.03148 7 R7 0.57591 -0.57591 -0.01341 0.03405 8 R8 -0.00446 0.00446 0.00063 0.03732 9 R9 -0.00334 0.00334 -0.00942 0.04632 10 R10 -0.05308 0.05308 0.00321 0.04826 11 R11 -0.00335 0.00335 0.04193 0.05086 12 R12 -0.00446 0.00446 0.03439 0.05258 13 R13 0.05367 -0.05367 0.03434 0.05422 14 R14 0.00012 -0.00012 -0.00252 0.05949 15 R15 0.00342 -0.00342 -0.00174 0.07412 16 R16 0.00454 -0.00454 -0.00012 0.07503 17 A1 0.11189 -0.11189 0.00244 0.07758 18 A2 -0.02674 0.02674 -0.00523 0.08092 19 A3 -0.02417 0.02417 -0.00266 0.08282 20 A4 0.05005 -0.05005 0.00015 0.08655 21 A5 0.00946 -0.00946 0.00007 0.08762 22 A6 -0.01915 0.01915 0.00055 0.10070 23 A7 -0.00053 0.00053 -0.08298 0.11113 24 A8 -0.01023 0.01023 -0.00659 0.12476 25 A9 0.01086 -0.01086 0.00061 0.15940 26 A10 -0.11298 0.11298 0.00050 0.15970 27 A11 0.02233 -0.02233 -0.00091 0.17516 28 A12 0.01582 -0.01582 0.05516 0.21875 29 A13 -0.03257 0.03257 -0.00810 0.34397 30 A14 0.01047 -0.01047 -0.00197 0.34445 31 A15 0.02890 -0.02890 0.00000 0.34447 32 A16 -0.11179 0.11179 -0.00084 0.34447 33 A17 -0.01050 0.01050 -0.00144 0.34449 34 A18 -0.05093 0.05093 -0.00124 0.34452 35 A19 0.04226 -0.04226 0.00000 0.34454 36 A20 0.04449 -0.04449 -0.00123 0.34454 37 A21 0.03652 -0.03652 -0.02806 0.34560 38 A22 -0.00017 0.00017 -0.00278 0.34618 39 A23 0.01062 -0.01062 -0.02490 0.36408 40 A24 -0.01036 0.01036 -0.02016 0.37589 41 A25 0.11148 -0.11148 -0.01226 0.40567 42 A26 -0.01001 0.01001 -0.06530 0.42534 43 A27 0.03166 -0.03166 0.000001000.00000 44 A28 -0.01418 0.01418 0.000001000.00000 45 A29 -0.01503 0.01503 0.000001000.00000 46 A30 -0.02712 0.02712 0.000001000.00000 47 D1 0.05562 -0.05562 0.000001000.00000 48 D2 0.05351 -0.05351 0.000001000.00000 49 D3 0.17895 -0.17895 0.000001000.00000 50 D4 0.17683 -0.17683 0.000001000.00000 51 D5 -0.01393 0.01393 0.000001000.00000 52 D6 -0.01605 0.01605 0.000001000.00000 53 D7 0.00048 -0.00048 0.000001000.00000 54 D8 -0.02089 0.02089 0.000001000.00000 55 D9 -0.00203 0.00203 0.000001000.00000 56 D10 0.01456 -0.01456 0.000001000.00000 57 D11 -0.00682 0.00682 0.000001000.00000 58 D12 0.01204 -0.01204 0.000001000.00000 59 D13 0.00780 -0.00780 0.000001000.00000 60 D14 -0.01358 0.01358 0.000001000.00000 61 D15 0.00528 -0.00528 0.000001000.00000 62 D16 0.05389 -0.05389 0.000001000.00000 63 D17 0.16084 -0.16084 0.000001000.00000 64 D18 0.00350 -0.00350 0.000001000.00000 65 D19 0.05518 -0.05518 0.000001000.00000 66 D20 0.16213 -0.16213 0.000001000.00000 67 D21 0.00479 -0.00479 0.000001000.00000 68 D22 0.00037 -0.00037 0.000001000.00000 69 D23 -0.00760 0.00760 0.000001000.00000 70 D24 -0.01198 0.01198 0.000001000.00000 71 D25 -0.00020 0.00020 0.000001000.00000 72 D26 -0.00817 0.00817 0.000001000.00000 73 D27 -0.01255 0.01255 0.000001000.00000 74 D28 0.02061 -0.02061 0.000001000.00000 75 D29 0.01264 -0.01264 0.000001000.00000 76 D30 0.00826 -0.00826 0.000001000.00000 77 D31 -0.05502 0.05502 0.000001000.00000 78 D32 -0.05329 0.05329 0.000001000.00000 79 D33 0.01029 -0.01029 0.000001000.00000 80 D34 0.01202 -0.01202 0.000001000.00000 81 D35 -0.17469 0.17469 0.000001000.00000 82 D36 -0.17296 0.17296 0.000001000.00000 83 D37 -0.05463 0.05463 0.000001000.00000 84 D38 -0.00300 0.00300 0.000001000.00000 85 D39 -0.16083 0.16083 0.000001000.00000 86 D40 -0.05695 0.05695 0.000001000.00000 87 D41 -0.00532 0.00532 0.000001000.00000 88 D42 -0.16315 0.16315 0.000001000.00000 RFO step: Lambda0=3.278858316D-03 Lambda=-8.97671338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07133852 RMS(Int)= 0.00253795 Iteration 2 RMS(Cart)= 0.00329602 RMS(Int)= 0.00048861 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00048856 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70795 -0.06070 0.00000 -0.03817 -0.03814 2.66980 R2 4.53694 0.06965 0.00000 0.20585 0.20584 4.74278 R3 2.06546 -0.01572 0.00000 -0.01082 -0.01082 2.05464 R4 2.06533 -0.01446 0.00000 -0.00988 -0.00988 2.05545 R5 2.68480 -0.09014 0.00000 -0.04911 -0.04911 2.63569 R6 2.05772 -0.03720 0.00000 -0.02376 -0.02376 2.03396 R7 4.86018 0.09027 0.00000 0.09580 0.09580 4.95598 R8 2.06254 -0.01309 0.00000 -0.00810 -0.00810 2.05444 R9 2.06320 -0.01152 0.00000 -0.00716 -0.00716 2.05603 R10 2.65440 -0.07199 0.00000 -0.03579 -0.03579 2.61861 R11 2.06342 -0.00982 0.00000 -0.00606 -0.00606 2.05737 R12 2.06280 -0.01121 0.00000 -0.00689 -0.00689 2.05591 R13 2.67613 -0.05183 0.00000 -0.03128 -0.03131 2.64482 R14 2.05856 -0.03175 0.00000 -0.02033 -0.02033 2.03823 R15 2.06542 -0.01373 0.00000 -0.00940 -0.00940 2.05602 R16 2.06558 -0.01479 0.00000 -0.01022 -0.01022 2.05536 A1 1.44678 0.04280 0.00000 0.04567 0.04477 1.49155 A2 2.09940 -0.00494 0.00000 -0.00290 -0.00339 2.09601 A3 2.06977 -0.00546 0.00000 -0.00339 -0.00243 2.06733 A4 1.74846 0.01021 0.00000 0.00871 0.00914 1.75760 A5 1.87549 -0.04382 0.00000 -0.05303 -0.05295 1.82254 A6 2.04079 0.00640 0.00000 0.00573 0.00541 2.04620 A7 2.19902 0.04244 0.00000 0.02842 0.02869 2.22771 A8 2.04527 -0.02079 0.00000 -0.01266 -0.01298 2.03229 A9 2.03657 -0.02276 0.00000 -0.01764 -0.01795 2.01862 A10 1.38539 0.03610 0.00000 0.06530 0.06455 1.44994 A11 2.12752 -0.00700 0.00000 -0.01062 -0.01175 2.11578 A12 2.09858 -0.00737 0.00000 -0.00968 -0.00831 2.09027 A13 1.85201 0.00816 0.00000 0.01281 0.01345 1.86546 A14 1.93204 -0.04581 0.00000 -0.06009 -0.06003 1.87202 A15 1.94647 0.01332 0.00000 0.00954 0.00916 1.95564 A16 1.38461 0.03146 0.00000 0.06155 0.06087 1.44548 A17 2.05584 -0.04668 0.00000 -0.06200 -0.06207 1.99377 A18 1.92717 0.00900 0.00000 0.01267 0.01309 1.94026 A19 2.05675 -0.00898 0.00000 -0.01418 -0.01273 2.04402 A20 2.08945 -0.00471 0.00000 -0.01004 -0.01087 2.07858 A21 1.90285 0.01630 0.00000 0.01443 0.01397 1.91682 A22 2.18889 0.04955 0.00000 0.03711 0.03693 2.22582 A23 2.05819 -0.02595 0.00000 -0.02122 -0.02153 2.03666 A24 2.03479 -0.02245 0.00000 -0.01385 -0.01415 2.02063 A25 1.44789 0.03725 0.00000 0.04036 0.03943 1.48731 A26 1.90694 -0.04461 0.00000 -0.05368 -0.05347 1.85346 A27 1.74074 0.01171 0.00000 0.01059 0.01115 1.75189 A28 2.10025 -0.00759 0.00000 -0.00852 -0.00782 2.09243 A29 2.12734 -0.00475 0.00000 -0.00504 -0.00542 2.12192 A30 1.97743 0.00926 0.00000 0.01319 0.01301 1.99044 D1 1.87979 -0.05690 0.00000 -0.10258 -0.10283 1.77696 D2 -1.18573 -0.03754 0.00000 -0.07108 -0.07110 -1.25683 D3 -2.69876 -0.02033 0.00000 -0.06619 -0.06655 -2.76531 D4 0.51891 -0.00097 0.00000 -0.03470 -0.03482 0.48409 D5 0.02898 -0.02957 0.00000 -0.06634 -0.06639 -0.03741 D6 -3.03654 -0.01021 0.00000 -0.03484 -0.03466 -3.07120 D7 0.00051 -0.00130 0.00000 -0.00183 -0.00187 -0.00136 D8 -2.08916 -0.00306 0.00000 -0.00311 -0.00244 -2.09160 D9 2.11681 -0.00191 0.00000 -0.00230 -0.00183 2.11499 D10 -2.08694 -0.00166 0.00000 -0.00472 -0.00521 -2.09215 D11 2.10657 -0.00341 0.00000 -0.00601 -0.00577 2.10080 D12 0.02936 -0.00227 0.00000 -0.00520 -0.00516 0.02420 D13 2.05642 0.00429 0.00000 0.00653 0.00572 2.06214 D14 -0.03325 0.00254 0.00000 0.00525 0.00515 -0.02810 D15 -2.11046 0.00369 0.00000 0.00606 0.00577 -2.10470 D16 -1.85005 0.05951 0.00000 0.09322 0.09333 -1.75672 D17 2.64477 0.02799 0.00000 0.03862 0.03907 2.68384 D18 0.03269 0.02648 0.00000 0.05980 0.05980 0.09249 D19 1.21580 0.04029 0.00000 0.06204 0.06199 1.27779 D20 -0.57256 0.00878 0.00000 0.00744 0.00772 -0.56483 D21 3.09854 0.00726 0.00000 0.02862 0.02846 3.12700 D22 -0.00003 0.00241 0.00000 0.00249 0.00251 0.00248 D23 2.02410 0.00560 0.00000 0.01396 0.01264 2.03674 D24 -2.05799 -0.00253 0.00000 -0.00638 -0.00730 -2.06528 D25 2.10064 0.00284 0.00000 0.00549 0.00651 2.10715 D26 -2.15841 0.00604 0.00000 0.01696 0.01664 -2.14177 D27 0.04268 -0.00209 0.00000 -0.00338 -0.00330 0.03939 D28 -2.06794 -0.00194 0.00000 -0.00909 -0.00779 -2.07573 D29 -0.04381 0.00125 0.00000 0.00238 0.00234 -0.04147 D30 2.15729 -0.00688 0.00000 -0.01796 -0.01760 2.13969 D31 1.87865 -0.06091 0.00000 -0.09380 -0.09399 1.78466 D32 -1.31996 -0.03677 0.00000 -0.05003 -0.05007 -1.37004 D33 -0.14448 -0.02324 0.00000 -0.05346 -0.05350 -0.19798 D34 2.94009 0.00090 0.00000 -0.00969 -0.00958 2.93051 D35 -2.52773 -0.03350 0.00000 -0.04585 -0.04625 -2.57398 D36 0.55685 -0.00936 0.00000 -0.00208 -0.00233 0.55451 D37 -1.90984 0.05971 0.00000 0.10495 0.10524 -1.80460 D38 -0.02091 0.02891 0.00000 0.06535 0.06542 0.04451 D39 2.67838 0.02290 0.00000 0.06755 0.06799 2.74637 D40 1.28809 0.03600 0.00000 0.06194 0.06190 1.34999 D41 -3.10617 0.00520 0.00000 0.02235 0.02209 -3.08409 D42 -0.40688 -0.00081 0.00000 0.02455 0.02465 -0.38222 Item Value Threshold Converged? Maximum Force 0.090274 0.000450 NO RMS Force 0.030885 0.000300 NO Maximum Displacement 0.307614 0.001800 NO RMS Displacement 0.072456 0.001200 NO Predicted change in Energy=-1.024917D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.377339 -3.375529 0.453620 2 6 0 -3.962476 -2.091675 0.526659 3 6 0 -4.007935 -1.118342 -0.471275 4 6 0 -2.019886 -0.082798 0.890087 5 6 0 -2.230394 -1.185411 1.702568 6 6 0 -1.479816 -2.365781 1.749292 7 1 0 -3.694564 -4.158926 1.137584 8 1 0 -4.337698 -1.790048 1.489312 9 1 0 -3.060598 -1.130070 2.388897 10 1 0 -0.595569 -2.471073 1.124182 11 1 0 -1.479987 -3.006412 2.628254 12 1 0 -2.927833 -3.687380 -0.486475 13 1 0 -4.797580 -0.371450 -0.494513 14 1 0 -3.632905 -1.347345 -1.466598 15 1 0 -1.078639 -0.040880 0.344572 16 1 0 -2.273564 0.906571 1.264804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412799 0.000000 3 C 2.519519 1.394746 0.000000 4 C 3.588211 2.818035 2.622594 0.000000 5 C 2.769832 2.281268 2.808869 1.385711 0.000000 6 C 2.509771 2.780929 3.588650 2.498383 1.399579 7 H 1.087266 2.172218 3.454241 4.413685 3.362259 8 H 2.123369 1.076323 2.098532 2.940412 2.202678 9 H 2.981226 2.281666 3.013001 2.103875 1.078586 10 H 3.000990 3.440500 4.002451 2.790581 2.158729 11 H 2.909506 3.378786 4.422942 3.443869 2.176246 12 H 1.087698 2.154809 2.786900 3.963875 3.396789 13 H 3.455507 2.167802 1.087164 3.117053 3.475649 14 H 2.804654 2.153072 1.088006 3.123280 3.469420 15 H 4.051641 3.543365 3.226036 1.088711 2.116754 16 H 4.495856 3.519483 3.181554 1.087941 2.137731 6 7 8 9 10 6 C 0.000000 7 H 2.914561 0.000000 8 H 2.926866 2.479700 0.000000 9 H 2.105932 3.337914 1.695821 0.000000 10 H 1.087999 3.528852 3.821079 3.078013 0.000000 11 H 1.087650 2.907703 3.308057 2.465012 1.825106 12 H 2.973555 1.856825 3.080799 3.850355 3.084328 13 H 4.474323 4.269116 2.481829 3.450603 4.968449 14 H 4.001868 3.832826 3.070851 3.903792 4.147327 15 H 2.745786 4.942695 3.871884 3.048567 2.597496 16 H 3.401919 5.262574 3.403353 2.455792 3.774113 11 12 13 14 15 11 H 0.000000 12 H 3.501644 0.000000 13 H 5.263185 3.806759 0.000000 14 H 4.914811 2.633160 1.803826 0.000000 15 H 3.764394 4.172184 3.826730 3.392855 0.000000 16 H 4.219028 4.959782 3.331544 3.793218 1.781106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261671 1.258825 0.185890 2 6 0 -1.153263 -0.015681 -0.414012 3 6 0 -1.313787 -1.260139 0.194983 4 6 0 1.308762 -1.244788 0.193488 5 6 0 1.127989 -0.009569 -0.407969 6 6 0 1.248092 1.252842 0.184245 7 1 0 -1.461910 2.134460 -0.426741 8 1 0 -0.819348 -0.037036 -1.437005 9 1 0 0.876196 -0.013567 -1.456746 10 1 0 1.552438 1.336493 1.225454 11 1 0 1.445720 2.143358 -0.408128 12 1 0 -1.531789 1.315006 1.238015 13 1 0 -1.624755 -2.131252 -0.376320 14 1 0 -1.635668 -1.316099 1.232778 15 1 0 1.756271 -1.252692 1.185942 16 1 0 1.706117 -2.067612 -0.397007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3141833 3.3951691 2.1720271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4739149749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000721 -0.000367 0.001244 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724029. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.508873772 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280524 0.036997420 -0.001551095 2 6 -0.043195044 -0.027515787 -0.048845402 3 6 -0.002358971 -0.032244273 0.005258965 4 6 0.024490987 -0.013643448 0.024560140 5 6 0.062415560 0.026205249 0.038084984 6 6 -0.012141027 0.010938811 -0.013971959 7 1 0.010205756 0.011116801 -0.001538672 8 1 -0.019024023 -0.011971346 -0.012977955 9 1 0.015378567 0.006136236 0.005487458 10 1 -0.010360040 0.001318797 0.001966144 11 1 -0.010206750 0.004562991 -0.010822420 12 1 -0.003410489 0.001210994 0.009867441 13 1 0.016548902 0.002904921 0.013506287 14 1 0.003077556 0.000949057 0.010317971 15 1 -0.012577315 -0.006436869 -0.007838119 16 1 -0.019124194 -0.010529555 -0.011503770 ------------------------------------------------------------------- Cartesian Forces: Max 0.062415560 RMS 0.019612090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044861150 RMS 0.014104190 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 --- -0.17382 0.00649 0.01644 0.01804 0.02012 Eigenvalues --- 0.02535 0.03116 0.04128 0.04760 0.05158 Eigenvalues --- 0.05388 0.05575 0.05955 0.06752 0.07365 Eigenvalues --- 0.07683 0.07860 0.07930 0.08253 0.08382 Eigenvalues --- 0.08429 0.10183 0.12183 0.15296 0.15928 Eigenvalues --- 0.15991 0.17742 0.31960 0.34352 0.34444 Eigenvalues --- 0.34447 0.34447 0.34450 0.34451 0.34453 Eigenvalues --- 0.34454 0.34618 0.35940 0.37729 0.39666 Eigenvalues --- 0.40915 0.525761000.000001000.000001000.00000 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 D4 D35 1 0.58106 -0.57819 -0.17672 -0.17544 0.17099 D36 D42 D39 D20 D17 1 0.17069 0.16053 0.16009 -0.15882 -0.15862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05418 -0.05418 -0.01085 -0.17382 2 R2 -0.58106 0.58106 -0.00036 0.00649 3 R3 0.00462 -0.00462 -0.00736 0.01644 4 R4 0.00348 -0.00348 0.00183 0.01804 5 R5 -0.05318 0.05318 0.00216 0.02012 6 R6 0.00023 -0.00023 -0.01820 0.02535 7 R7 0.57819 -0.57819 0.00311 0.03116 8 R8 -0.00444 0.00444 0.00081 0.04128 9 R9 -0.00332 0.00332 -0.01028 0.04760 10 R10 -0.05331 0.05331 -0.00297 0.05158 11 R11 -0.00334 0.00334 0.00241 0.05388 12 R12 -0.00445 0.00445 -0.00296 0.05575 13 R13 0.05351 -0.05351 0.00041 0.05955 14 R14 0.00019 -0.00019 0.00212 0.06752 15 R15 0.00348 -0.00348 -0.00039 0.07365 16 R16 0.00461 -0.00461 0.00235 0.07683 17 A1 0.11205 -0.11205 -0.00319 0.07860 18 A2 -0.03008 0.03008 0.00045 0.07930 19 A3 -0.02213 0.02213 0.00531 0.08253 20 A4 0.05010 -0.05010 -0.00302 0.08382 21 A5 0.00721 -0.00721 0.00996 0.08429 22 A6 -0.01707 0.01707 -0.00182 0.10183 23 A7 -0.00047 0.00047 -0.00010 0.12183 24 A8 -0.00997 0.00997 -0.01937 0.15296 25 A9 0.01050 -0.01050 0.00221 0.15928 26 A10 -0.11335 0.11335 0.00116 0.15991 27 A11 0.02731 -0.02731 -0.00047 0.17742 28 A12 0.01407 -0.01407 0.00510 0.31960 29 A13 -0.03350 0.03350 -0.01301 0.34352 30 A14 0.01157 -0.01157 -0.00102 0.34444 31 A15 0.02883 -0.02883 0.00021 0.34447 32 A16 -0.11224 0.11224 0.00000 0.34447 33 A17 -0.00851 0.00851 0.00060 0.34450 34 A18 -0.05174 0.05174 0.00019 0.34451 35 A19 0.04046 -0.04046 -0.00025 0.34453 36 A20 0.04960 -0.04960 0.00003 0.34454 37 A21 0.03460 -0.03460 -0.00018 0.34618 38 A22 -0.00050 0.00050 0.00078 0.35940 39 A23 0.01088 -0.01088 -0.01244 0.37729 40 A24 -0.01037 0.01037 -0.00575 0.39666 41 A25 0.11182 -0.11182 -0.00503 0.40915 42 A26 -0.01068 0.01068 -0.05349 0.52576 43 A27 0.03215 -0.03215 0.000001000.00000 44 A28 -0.01178 0.01178 0.000001000.00000 45 A29 -0.01790 0.01790 0.000001000.00000 46 A30 -0.02669 0.02669 0.000001000.00000 47 D1 0.05503 -0.05503 0.000001000.00000 48 D2 0.05375 -0.05375 0.000001000.00000 49 D3 0.17672 -0.17672 0.000001000.00000 50 D4 0.17544 -0.17544 0.000001000.00000 51 D5 -0.01236 0.01236 0.000001000.00000 52 D6 -0.01364 0.01364 0.000001000.00000 53 D7 0.00053 -0.00053 0.000001000.00000 54 D8 -0.01849 0.01849 0.000001000.00000 55 D9 0.00103 -0.00103 0.000001000.00000 56 D10 0.01100 -0.01100 0.000001000.00000 57 D11 -0.00802 0.00802 0.000001000.00000 58 D12 0.01149 -0.01149 0.000001000.00000 59 D13 0.00593 -0.00593 0.000001000.00000 60 D14 -0.01309 0.01309 0.000001000.00000 61 D15 0.00643 -0.00643 0.000001000.00000 62 D16 0.05310 -0.05310 0.000001000.00000 63 D17 0.15862 -0.15862 0.000001000.00000 64 D18 0.00348 -0.00348 0.000001000.00000 65 D19 0.05330 -0.05330 0.000001000.00000 66 D20 0.15882 -0.15882 0.000001000.00000 67 D21 0.00367 -0.00367 0.000001000.00000 68 D22 0.00041 -0.00041 0.000001000.00000 69 D23 -0.00522 0.00522 0.000001000.00000 70 D24 -0.00765 0.00765 0.000001000.00000 71 D25 -0.00413 0.00413 0.000001000.00000 72 D26 -0.00977 0.00977 0.000001000.00000 73 D27 -0.01219 0.01219 0.000001000.00000 74 D28 0.01791 -0.01791 0.000001000.00000 75 D29 0.01228 -0.01228 0.000001000.00000 76 D30 0.00985 -0.00985 0.000001000.00000 77 D31 -0.05384 0.05384 0.000001000.00000 78 D32 -0.05353 0.05353 0.000001000.00000 79 D33 0.00880 -0.00880 0.000001000.00000 80 D34 0.00911 -0.00911 0.000001000.00000 81 D35 -0.17099 0.17099 0.000001000.00000 82 D36 -0.17069 0.17069 0.000001000.00000 83 D37 -0.05451 0.05451 0.000001000.00000 84 D38 -0.00361 0.00361 0.000001000.00000 85 D39 -0.16009 0.16009 0.000001000.00000 86 D40 -0.05496 0.05496 0.000001000.00000 87 D41 -0.00405 0.00405 0.000001000.00000 88 D42 -0.16053 0.16053 0.000001000.00000 RFO step: Lambda0=6.745152198D-04 Lambda=-2.09131637D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537890 RMS(Int)= 0.00380264 Iteration 2 RMS(Cart)= 0.00398140 RMS(Int)= 0.00152748 Iteration 3 RMS(Cart)= 0.00002400 RMS(Int)= 0.00152740 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00152740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66980 -0.04272 0.00000 -0.04201 -0.04176 2.62805 R2 4.74278 0.02028 0.00000 0.00189 0.00174 4.74452 R3 2.05464 -0.01196 0.00000 -0.01910 -0.01910 2.03553 R4 2.05545 -0.01029 0.00000 -0.01554 -0.01554 2.03991 R5 2.63569 -0.04486 0.00000 -0.04159 -0.04142 2.59427 R6 2.03396 -0.00833 0.00000 0.01528 0.01528 2.04923 R7 4.95598 0.02923 0.00000 -0.09808 -0.09792 4.85806 R8 2.05444 -0.01031 0.00000 -0.01578 -0.01578 2.03867 R9 2.05603 -0.00858 0.00000 -0.01236 -0.01236 2.04367 R10 2.61861 -0.03201 0.00000 -0.02275 -0.02294 2.59567 R11 2.05737 -0.00719 0.00000 -0.01022 -0.01022 2.04715 R12 2.05591 -0.00908 0.00000 -0.01426 -0.01426 2.04165 R13 2.64482 -0.03531 0.00000 -0.02901 -0.02925 2.61557 R14 2.03823 -0.00803 0.00000 0.01020 0.01020 2.04843 R15 2.05602 -0.00968 0.00000 -0.01456 -0.01456 2.04146 R16 2.05536 -0.01143 0.00000 -0.01858 -0.01858 2.03678 A1 1.49155 0.01671 0.00000 0.03783 0.04225 1.53380 A2 2.09601 -0.00233 0.00000 0.00468 0.00486 2.10087 A3 2.06733 -0.00018 0.00000 0.01456 0.01404 2.08138 A4 1.75760 0.00198 0.00000 -0.05399 -0.05613 1.70147 A5 1.82254 -0.01876 0.00000 -0.02831 -0.03008 1.79246 A6 2.04620 0.00249 0.00000 0.00009 -0.00134 2.04486 A7 2.22771 0.00411 0.00000 -0.06765 -0.06920 2.15851 A8 2.03229 -0.00377 0.00000 0.02478 0.02458 2.05687 A9 2.01862 -0.00129 0.00000 0.03673 0.03632 2.05494 A10 1.44994 0.01500 0.00000 0.05897 0.06295 1.51289 A11 2.11578 -0.00338 0.00000 -0.00168 -0.00108 2.11470 A12 2.09027 -0.00208 0.00000 0.00530 0.00545 2.09572 A13 1.86546 -0.00103 0.00000 -0.05828 -0.06116 1.80430 A14 1.87202 -0.02123 0.00000 -0.05069 -0.05182 1.82020 A15 1.95564 0.00835 0.00000 0.02126 0.01905 1.97469 A16 1.44548 0.01084 0.00000 0.04912 0.05333 1.49881 A17 1.99377 -0.02367 0.00000 -0.07540 -0.07744 1.91634 A18 1.94026 -0.00147 0.00000 -0.07414 -0.07772 1.86254 A19 2.04402 -0.00072 0.00000 0.02588 0.02625 2.07028 A20 2.07858 -0.00055 0.00000 0.01595 0.01580 2.09437 A21 1.91682 0.01074 0.00000 0.03405 0.02814 1.94495 A22 2.22582 0.00720 0.00000 -0.05944 -0.06152 2.16430 A23 2.03666 -0.00389 0.00000 0.02788 0.02583 2.06249 A24 2.02063 -0.00315 0.00000 0.03282 0.03084 2.05147 A25 1.48731 0.01327 0.00000 0.03162 0.03524 1.52255 A26 1.85346 -0.01936 0.00000 -0.03061 -0.03187 1.82160 A27 1.75189 0.00322 0.00000 -0.04929 -0.05095 1.70094 A28 2.09243 -0.00196 0.00000 0.00139 0.00117 2.09360 A29 2.12192 -0.00263 0.00000 -0.00629 -0.00644 2.11548 A30 1.99044 0.00527 0.00000 0.02370 0.02276 2.01320 D1 1.77696 -0.02628 0.00000 -0.11155 -0.11048 1.66647 D2 -1.25683 -0.01492 0.00000 -0.04225 -0.04238 -1.29921 D3 -2.76531 -0.01444 0.00000 -0.15213 -0.15080 -2.91611 D4 0.48409 -0.00308 0.00000 -0.08283 -0.08270 0.40139 D5 -0.03741 -0.01391 0.00000 -0.10046 -0.10046 -0.13787 D6 -3.07120 -0.00254 0.00000 -0.03116 -0.03235 -3.10356 D7 -0.00136 -0.00085 0.00000 -0.00507 -0.00486 -0.00622 D8 -2.09160 -0.00126 0.00000 -0.01346 -0.01325 -2.10485 D9 2.11499 -0.00131 0.00000 -0.00695 -0.00724 2.10775 D10 -2.09215 -0.00139 0.00000 -0.01544 -0.01475 -2.10690 D11 2.10080 -0.00180 0.00000 -0.02383 -0.02314 2.07766 D12 0.02420 -0.00185 0.00000 -0.01732 -0.01713 0.00707 D13 2.06214 0.00223 0.00000 0.01805 0.01790 2.08004 D14 -0.02810 0.00182 0.00000 0.00966 0.00951 -0.01859 D15 -2.10470 0.00176 0.00000 0.01617 0.01552 -2.08917 D16 -1.75672 0.02753 0.00000 0.10705 0.10515 -1.65158 D17 2.68384 0.01995 0.00000 0.14021 0.13893 2.82277 D18 0.09249 0.01139 0.00000 0.08185 0.08161 0.17410 D19 1.27779 0.01611 0.00000 0.03765 0.03650 1.31429 D20 -0.56483 0.00853 0.00000 0.07080 0.07028 -0.49455 D21 3.12700 -0.00003 0.00000 0.01245 0.01297 3.13997 D22 0.00248 0.00104 0.00000 0.00017 -0.00010 0.00238 D23 2.03674 0.00303 0.00000 0.04391 0.04213 2.07888 D24 -2.06528 -0.00231 0.00000 -0.03031 -0.02874 -2.09403 D25 2.10715 0.00167 0.00000 0.01274 0.01173 2.11888 D26 -2.14177 0.00367 0.00000 0.05648 0.05396 -2.08781 D27 0.03939 -0.00168 0.00000 -0.01773 -0.01692 0.02247 D28 -2.07573 -0.00039 0.00000 -0.02065 -0.02004 -2.09577 D29 -0.04147 0.00160 0.00000 0.02309 0.02219 -0.01928 D30 2.13969 -0.00374 0.00000 -0.05113 -0.04869 2.09101 D31 1.78466 -0.02896 0.00000 -0.10609 -0.10423 1.68043 D32 -1.37004 -0.01369 0.00000 0.01727 0.01814 -1.35190 D33 -0.19798 -0.00768 0.00000 -0.04810 -0.04729 -0.24527 D34 2.93051 0.00758 0.00000 0.07526 0.07508 3.00559 D35 -2.57398 -0.02475 0.00000 -0.16311 -0.16235 -2.73633 D36 0.55451 -0.00949 0.00000 -0.03976 -0.03999 0.51453 D37 -1.80460 0.02827 0.00000 0.11606 0.11537 -1.68923 D38 0.04451 0.01335 0.00000 0.09893 0.09899 0.14350 D39 2.74637 0.01645 0.00000 0.15476 0.15382 2.90019 D40 1.34999 0.01313 0.00000 -0.00630 -0.00626 1.34373 D41 -3.08409 -0.00178 0.00000 -0.02343 -0.02264 -3.10672 D42 -0.38222 0.00131 0.00000 0.03240 0.03219 -0.35003 Item Value Threshold Converged? Maximum Force 0.044861 0.000450 NO RMS Force 0.014104 0.000300 NO Maximum Displacement 0.232580 0.001800 NO RMS Displacement 0.067012 0.001200 NO Predicted change in Energy=-3.246932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384428 -3.337044 0.439077 2 6 0 -4.027086 -2.107615 0.536778 3 6 0 -3.972325 -1.140646 -0.436173 4 6 0 -2.020784 -0.124546 0.893457 5 6 0 -2.208710 -1.163412 1.772168 6 6 0 -1.483871 -2.342195 1.743580 7 1 0 -3.623837 -4.132713 1.124543 8 1 0 -4.460774 -1.837284 1.493217 9 1 0 -3.036903 -1.101057 2.468751 10 1 0 -0.630722 -2.435029 1.087412 11 1 0 -1.506393 -3.031866 2.571554 12 1 0 -2.913876 -3.613784 -0.492190 13 1 0 -4.695171 -0.340498 -0.469335 14 1 0 -3.546090 -1.368721 -1.403578 15 1 0 -1.125773 -0.116607 0.283179 16 1 0 -2.320044 0.876468 1.168529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390702 0.000000 3 C 2.436360 1.372830 0.000000 4 C 3.519394 2.843419 2.570776 0.000000 5 C 2.807868 2.392530 2.826240 1.373569 0.000000 6 C 2.510690 2.824772 3.519580 2.434944 1.384102 7 H 1.077158 2.146881 3.392601 4.323030 3.352425 8 H 2.125797 1.084407 2.108657 3.040845 2.367215 9 H 3.039735 2.392935 3.052076 2.113676 1.083983 10 H 2.969321 3.456253 3.893977 2.703372 2.139146 11 H 2.857903 3.368746 4.324808 3.396044 2.150206 12 H 1.079473 2.136950 2.690700 3.859070 3.410118 13 H 3.394488 2.140398 1.078816 3.009350 3.447320 14 H 2.701075 2.131268 1.081465 3.025046 3.451970 15 H 3.936628 3.527895 3.109499 1.083304 2.117934 16 H 4.406665 3.495404 3.061675 1.080394 2.130231 6 7 8 9 10 6 C 0.000000 7 H 2.858079 0.000000 8 H 3.029779 2.470906 0.000000 9 H 2.116177 3.367837 1.876460 0.000000 10 H 1.080295 3.441257 3.897598 3.078520 0.000000 11 H 1.077819 2.790928 3.364253 2.465979 1.823648 12 H 2.942876 1.840422 3.080695 3.885370 3.016190 13 H 4.383632 4.250776 2.479299 3.458418 4.830142 14 H 3.886515 3.746610 3.073698 3.914824 3.980128 15 H 2.685935 4.803886 3.942988 3.065663 2.503387 16 H 3.374857 5.176264 3.471685 2.472867 3.718387 11 12 13 14 15 11 H 0.000000 12 H 3.421428 0.000000 13 H 5.163214 3.726652 0.000000 14 H 4.767399 2.504123 1.802898 0.000000 15 H 3.725623 4.003593 3.654724 3.204820 0.000000 16 H 4.231499 4.824209 3.131267 3.627643 1.787828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263148 1.213416 0.202971 2 6 0 -1.208470 -0.015131 -0.446441 3 6 0 -1.280830 -1.222880 0.202226 4 6 0 1.289907 -1.208985 0.199975 5 6 0 1.184019 -0.001116 -0.445417 6 6 0 1.247491 1.225578 0.192495 7 1 0 -1.410246 2.120461 -0.359079 8 1 0 -0.937046 -0.021538 -1.496311 9 1 0 0.939333 -0.004830 -1.501417 10 1 0 1.519709 1.277116 1.236660 11 1 0 1.380618 2.138561 -0.364670 12 1 0 -1.496225 1.243262 1.256558 13 1 0 -1.526028 -2.128639 -0.330055 14 1 0 -1.546646 -1.260345 1.249844 15 1 0 1.657798 -1.222396 1.218809 16 1 0 1.604925 -2.086944 -0.345189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4530506 3.3662093 2.2183799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8798174566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001319 -0.001067 -0.000985 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.543573491 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417428 0.022375305 0.008910164 2 6 -0.023988879 -0.026252339 -0.027157080 3 6 -0.001554408 -0.003497323 0.000052475 4 6 0.009184227 0.001262374 0.010233459 5 6 0.042302111 0.010610193 0.022979096 6 6 -0.015366380 0.003467277 -0.006240554 7 1 0.005939087 0.004374163 0.000457607 8 1 -0.009884981 -0.009096541 -0.014467186 9 1 0.014935723 0.004475615 0.001377450 10 1 -0.005747637 0.000093986 0.000375220 11 1 -0.005795068 0.000789317 -0.005082645 12 1 -0.000846161 0.000392805 0.004938562 13 1 0.010068523 0.003801611 0.009322132 14 1 0.003089049 0.000276631 0.006636711 15 1 -0.009082516 -0.006213866 -0.004841068 16 1 -0.014670117 -0.006859208 -0.007494341 ------------------------------------------------------------------- Cartesian Forces: Max 0.042302111 RMS 0.012105379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021996905 RMS 0.008829687 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 --- -0.22738 0.00618 0.01027 0.01800 0.01902 Eigenvalues --- 0.02131 0.03304 0.04236 0.05107 0.05532 Eigenvalues --- 0.05621 0.05747 0.06123 0.07208 0.07392 Eigenvalues --- 0.07752 0.07822 0.08036 0.08142 0.08199 Eigenvalues --- 0.08361 0.10082 0.12345 0.15477 0.15855 Eigenvalues --- 0.15934 0.17443 0.31978 0.34421 0.34447 Eigenvalues --- 0.34447 0.34448 0.34451 0.34453 0.34454 Eigenvalues --- 0.34479 0.34618 0.37740 0.39217 0.39728 Eigenvalues --- 0.41798 0.520731000.000001000.000001000.00000 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 R1 R13 1 0.58388 -0.54059 -0.17908 0.17436 0.16765 R10 D35 D36 D17 D20 1 -0.16706 -0.15072 -0.14366 0.14320 0.13862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05368 0.17436 -0.00041 -0.22738 2 R2 -0.57737 -0.54059 0.00011 0.00618 3 R3 0.00437 -0.00459 -0.03649 0.01027 4 R4 0.00327 -0.00439 -0.00506 0.01800 5 R5 -0.05359 -0.17908 -0.00379 0.01902 6 R6 -0.00007 0.02408 -0.00825 0.02131 7 R7 0.57878 0.58388 0.00167 0.03304 8 R8 -0.00467 -0.00547 0.00026 0.04236 9 R9 -0.00352 -0.00200 0.01673 0.05107 10 R10 -0.05413 -0.16706 0.00230 0.05532 11 R11 -0.00350 -0.00211 -0.00056 0.05621 12 R12 -0.00465 -0.00608 -0.00183 0.05747 13 R13 0.05236 0.16765 0.00101 0.06123 14 R14 -0.00008 0.01804 0.00259 0.07208 15 R15 0.00327 -0.00418 -0.00132 0.07392 16 R16 0.00438 -0.00470 0.00950 0.07752 17 A1 0.11275 0.10546 0.00515 0.07822 18 A2 -0.02661 -0.02011 -0.00083 0.08036 19 A3 -0.02004 -0.02320 -0.00172 0.08142 20 A4 0.04537 0.00829 -0.00564 0.08199 21 A5 0.00701 0.02279 -0.00620 0.08361 22 A6 -0.01270 -0.00582 0.00188 0.10082 23 A7 0.00016 -0.05104 -0.00148 0.12345 24 A8 -0.01056 0.03104 0.01893 0.15477 25 A9 0.01030 0.01880 0.00918 0.15855 26 A10 -0.11201 -0.11039 0.00267 0.15934 27 A11 0.02452 0.02296 0.00053 0.17443 28 A12 0.01126 0.02238 0.00958 0.31978 29 A13 -0.02968 -0.01650 -0.00930 0.34421 30 A14 0.00827 0.01252 -0.00002 0.34447 31 A15 0.02720 0.00978 -0.00014 0.34447 32 A16 -0.11074 -0.12115 -0.00049 0.34448 33 A17 -0.01026 0.00540 -0.00010 0.34451 34 A18 -0.04685 -0.02367 0.00032 0.34453 35 A19 0.03446 0.03943 -0.00002 0.34454 36 A20 0.04394 0.03780 -0.00726 0.34479 37 A21 0.02608 0.01070 -0.00035 0.34618 38 A22 -0.00034 -0.04998 -0.00053 0.37740 39 A23 0.01076 0.01494 -0.01423 0.39217 40 A24 -0.01048 0.03418 0.00438 0.39728 41 A25 0.11283 0.10902 -0.00832 0.41798 42 A26 -0.00915 0.01570 -0.06286 0.52073 43 A27 0.02894 -0.00457 0.000001000.00000 44 A28 -0.00977 -0.02442 0.000001000.00000 45 A29 -0.01489 -0.01459 0.000001000.00000 46 A30 -0.02497 -0.00650 0.000001000.00000 47 D1 0.05823 0.05996 0.000001000.00000 48 D2 0.05799 0.06571 0.000001000.00000 49 D3 0.17589 0.13060 0.000001000.00000 50 D4 0.17566 0.13635 0.000001000.00000 51 D5 -0.01185 -0.02384 0.000001000.00000 52 D6 -0.01209 -0.01809 0.000001000.00000 53 D7 0.00037 -0.00224 0.000001000.00000 54 D8 -0.01893 -0.00765 0.000001000.00000 55 D9 -0.00003 -0.00356 0.000001000.00000 56 D10 0.01095 0.00400 0.000001000.00000 57 D11 -0.00835 -0.00142 0.000001000.00000 58 D12 0.01055 0.00267 0.000001000.00000 59 D13 0.00720 0.00095 0.000001000.00000 60 D14 -0.01211 -0.00447 0.000001000.00000 61 D15 0.00679 -0.00038 0.000001000.00000 62 D16 0.06056 0.05872 0.000001000.00000 63 D17 0.16133 0.14320 0.000001000.00000 64 D18 0.00582 0.01087 0.000001000.00000 65 D19 0.05884 0.05414 0.000001000.00000 66 D20 0.15962 0.13862 0.000001000.00000 67 D21 0.00411 0.00628 0.000001000.00000 68 D22 0.00046 -0.00003 0.000001000.00000 69 D23 -0.00504 -0.00226 0.000001000.00000 70 D24 -0.00753 -0.00051 0.000001000.00000 71 D25 -0.00377 -0.00446 0.000001000.00000 72 D26 -0.00927 -0.00669 0.000001000.00000 73 D27 -0.01175 -0.00494 0.000001000.00000 74 D28 0.01737 0.00460 0.000001000.00000 75 D29 0.01187 0.00237 0.000001000.00000 76 D30 0.00938 0.00412 0.000001000.00000 77 D31 -0.06121 -0.05663 0.000001000.00000 78 D32 -0.05982 -0.04957 0.000001000.00000 79 D33 0.00770 -0.00049 0.000001000.00000 80 D34 0.00910 0.00657 0.000001000.00000 81 D35 -0.17550 -0.15072 0.000001000.00000 82 D36 -0.17411 -0.14366 0.000001000.00000 83 D37 -0.05798 -0.06286 0.000001000.00000 84 D38 -0.00375 0.01643 0.000001000.00000 85 D39 -0.15964 -0.12302 0.000001000.00000 86 D40 -0.05815 -0.07095 0.000001000.00000 87 D41 -0.00391 0.00833 0.000001000.00000 88 D42 -0.15980 -0.13111 0.000001000.00000 RFO step: Lambda0=7.358570257D-07 Lambda=-4.23818680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07349473 RMS(Int)= 0.00358272 Iteration 2 RMS(Cart)= 0.00412515 RMS(Int)= 0.00143857 Iteration 3 RMS(Cart)= 0.00001848 RMS(Int)= 0.00143849 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62805 -0.02200 0.00000 -0.01394 -0.01386 2.61419 R2 4.74452 0.00925 0.00000 -0.11154 -0.11130 4.63322 R3 2.03553 -0.00426 0.00000 -0.00555 -0.00555 2.02999 R4 2.03991 -0.00473 0.00000 -0.00859 -0.00859 2.03132 R5 2.59427 -0.01179 0.00000 0.00483 0.00490 2.59918 R6 2.04923 -0.01107 0.00000 -0.01090 -0.01090 2.03833 R7 4.85806 0.01157 0.00000 -0.14234 -0.14257 4.71549 R8 2.03867 -0.00421 0.00000 -0.00641 -0.00641 2.03225 R9 2.04367 -0.00478 0.00000 -0.00994 -0.00994 2.03373 R10 2.59567 -0.00977 0.00000 -0.00104 -0.00112 2.59455 R11 2.04715 -0.00482 0.00000 -0.01174 -0.01174 2.03541 R12 2.04165 -0.00420 0.00000 -0.00818 -0.00818 2.03346 R13 2.61557 -0.01835 0.00000 -0.00664 -0.00671 2.60886 R14 2.04843 -0.01027 0.00000 -0.01322 -0.01322 2.03521 R15 2.04146 -0.00478 0.00000 -0.00943 -0.00943 2.03204 R16 2.03678 -0.00429 0.00000 -0.00654 -0.00654 2.03025 A1 1.53380 0.01204 0.00000 0.05986 0.06220 1.59601 A2 2.10087 -0.00050 0.00000 0.01267 0.01291 2.11378 A3 2.08138 -0.00045 0.00000 -0.00059 0.00005 2.08142 A4 1.70147 0.00215 0.00000 -0.02940 -0.03121 1.67026 A5 1.79246 -0.01461 0.00000 -0.05560 -0.05647 1.73598 A6 2.04486 0.00104 0.00000 -0.00273 -0.00423 2.04063 A7 2.15851 0.00797 0.00000 -0.02751 -0.02852 2.12999 A8 2.05687 -0.00526 0.00000 0.00454 0.00374 2.06060 A9 2.05494 -0.00391 0.00000 0.01129 0.01040 2.06534 A10 1.51289 0.01145 0.00000 0.06741 0.06927 1.58215 A11 2.11470 -0.00132 0.00000 0.00860 0.00940 2.12410 A12 2.09572 -0.00179 0.00000 -0.00496 -0.00396 2.09176 A13 1.80430 -0.00142 0.00000 -0.05685 -0.05860 1.74570 A14 1.82020 -0.01597 0.00000 -0.07557 -0.07637 1.74383 A15 1.97469 0.00539 0.00000 0.02480 0.02113 1.99582 A16 1.49881 0.01083 0.00000 0.06529 0.06763 1.56644 A17 1.91634 -0.01867 0.00000 -0.10235 -0.10397 1.81236 A18 1.86254 -0.00280 0.00000 -0.07503 -0.07753 1.78501 A19 2.07028 -0.00124 0.00000 0.00802 0.00905 2.07933 A20 2.09437 -0.00041 0.00000 0.01684 0.01739 2.11176 A21 1.94495 0.00756 0.00000 0.04254 0.03517 1.98012 A22 2.16430 0.00921 0.00000 -0.02755 -0.02868 2.13562 A23 2.06249 -0.00526 0.00000 0.00587 0.00444 2.06693 A24 2.05147 -0.00486 0.00000 0.01284 0.01136 2.06283 A25 1.52255 0.01075 0.00000 0.05919 0.06150 1.58405 A26 1.82160 -0.01498 0.00000 -0.05772 -0.05845 1.76315 A27 1.70094 0.00241 0.00000 -0.02946 -0.03082 1.67011 A28 2.09360 -0.00137 0.00000 -0.00655 -0.00579 2.08781 A29 2.11548 -0.00100 0.00000 0.00145 0.00157 2.11705 A30 2.01320 0.00281 0.00000 0.01451 0.01318 2.02638 D1 1.66647 -0.01984 0.00000 -0.12468 -0.12404 1.54244 D2 -1.29921 -0.01128 0.00000 -0.04689 -0.04693 -1.34614 D3 -2.91611 -0.01031 0.00000 -0.12319 -0.12222 -3.03833 D4 0.40139 -0.00175 0.00000 -0.04541 -0.04512 0.35627 D5 -0.13787 -0.00982 0.00000 -0.09462 -0.09457 -0.23244 D6 -3.10356 -0.00127 0.00000 -0.01683 -0.01746 -3.12102 D7 -0.00622 -0.00025 0.00000 0.00141 0.00155 -0.00467 D8 -2.10485 -0.00032 0.00000 -0.00229 -0.00139 -2.10624 D9 2.10775 0.00012 0.00000 0.00954 0.00925 2.11700 D10 -2.10690 -0.00139 0.00000 -0.01819 -0.01770 -2.12460 D11 2.07766 -0.00146 0.00000 -0.02190 -0.02064 2.05702 D12 0.00707 -0.00102 0.00000 -0.01007 -0.01000 -0.00293 D13 2.08004 0.00090 0.00000 0.01032 0.00948 2.08953 D14 -0.01859 0.00084 0.00000 0.00661 0.00654 -0.01204 D15 -2.08917 0.00128 0.00000 0.01844 0.01718 -2.07199 D16 -1.65158 0.01976 0.00000 0.11977 0.11920 -1.53238 D17 2.82277 0.01458 0.00000 0.14464 0.14407 2.96684 D18 0.17410 0.00776 0.00000 0.07105 0.07081 0.24492 D19 1.31429 0.01109 0.00000 0.04144 0.04125 1.35554 D20 -0.49455 0.00590 0.00000 0.06630 0.06613 -0.42842 D21 3.13997 -0.00091 0.00000 -0.00729 -0.00713 3.13284 D22 0.00238 0.00032 0.00000 -0.00185 -0.00198 0.00040 D23 2.07888 0.00083 0.00000 0.01902 0.01636 2.09524 D24 -2.09403 -0.00231 0.00000 -0.03263 -0.03034 -2.12437 D25 2.11888 0.00163 0.00000 0.01904 0.01763 2.13651 D26 -2.08781 0.00214 0.00000 0.03992 0.03598 -2.05184 D27 0.02247 -0.00100 0.00000 -0.01173 -0.01073 0.01174 D28 -2.09577 0.00048 0.00000 -0.00817 -0.00665 -2.10242 D29 -0.01928 0.00100 0.00000 0.01270 0.01169 -0.00758 D30 2.09101 -0.00214 0.00000 -0.03894 -0.03501 2.05600 D31 1.68043 -0.02074 0.00000 -0.12173 -0.12101 1.55942 D32 -1.35190 -0.01022 0.00000 -0.02490 -0.02485 -1.37674 D33 -0.24527 -0.00519 0.00000 -0.04169 -0.04101 -0.28628 D34 3.00559 0.00532 0.00000 0.05514 0.05515 3.06074 D35 -2.73633 -0.01772 0.00000 -0.16903 -0.16874 -2.90507 D36 0.51453 -0.00721 0.00000 -0.07220 -0.07258 0.44195 D37 -1.68923 0.02058 0.00000 0.12299 0.12251 -1.56673 D38 0.14350 0.00934 0.00000 0.08997 0.09005 0.23355 D39 2.90019 0.01129 0.00000 0.12164 0.12105 3.02123 D40 1.34373 0.01009 0.00000 0.02634 0.02617 1.36990 D41 -3.10672 -0.00114 0.00000 -0.00668 -0.00629 -3.11301 D42 -0.35003 0.00080 0.00000 0.02499 0.02470 -0.32532 Item Value Threshold Converged? Maximum Force 0.021997 0.000450 NO RMS Force 0.008830 0.000300 NO Maximum Displacement 0.219633 0.001800 NO RMS Displacement 0.074166 0.001200 NO Predicted change in Energy=-2.509440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367432 -3.312693 0.454719 2 6 0 -4.080115 -2.129367 0.529061 3 6 0 -3.937288 -1.131543 -0.406749 4 6 0 -2.043368 -0.149597 0.887670 5 6 0 -2.178301 -1.142231 1.826574 6 6 0 -1.509882 -2.346329 1.730232 7 1 0 -3.557945 -4.119249 1.138186 8 1 0 -4.576998 -1.893686 1.456975 9 1 0 -2.965872 -1.054436 2.555909 10 1 0 -0.702049 -2.451121 1.028300 11 1 0 -1.540901 -3.067152 2.526286 12 1 0 -2.849014 -3.557492 -0.454560 13 1 0 -4.601293 -0.286146 -0.437283 14 1 0 -3.438254 -1.337720 -1.337701 15 1 0 -1.214850 -0.186883 0.200433 16 1 0 -2.393224 0.849098 1.082917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383367 0.000000 3 C 2.413354 1.375425 0.000000 4 C 3.456265 2.862941 2.495331 0.000000 5 C 2.829651 2.504971 2.842866 1.372979 0.000000 6 C 2.451792 2.845345 3.454663 2.412499 1.380550 7 H 1.074223 2.145536 3.384836 4.256153 3.352601 8 H 2.116873 1.078640 2.112714 3.128136 2.540676 9 H 3.110623 2.550515 3.118804 2.110158 1.076989 10 H 2.859295 3.429883 3.777225 2.667570 2.128322 11 H 2.772706 3.363921 4.253464 3.383736 2.145040 12 H 1.074929 2.126655 2.659296 3.750254 3.389236 13 H 3.387930 2.145440 1.075421 2.883943 3.424737 14 H 2.668015 2.126850 1.076204 2.882641 3.411500 15 H 3.803808 3.477209 2.944949 1.077092 2.117843 16 H 4.320210 3.467508 2.919962 1.076062 2.136494 6 7 8 9 10 6 C 0.000000 7 H 2.772783 0.000000 8 H 3.112356 2.468447 0.000000 9 H 2.114388 3.428347 2.123140 0.000000 10 H 1.075307 3.309210 3.938240 3.067444 0.000000 11 H 1.074361 2.664995 3.426126 2.466261 1.824042 12 H 2.834345 1.831664 3.067271 3.916870 2.834147 13 H 4.301081 4.273565 2.484550 3.496294 4.694588 14 H 3.761399 3.725755 3.068558 3.932377 3.784764 15 H 2.662806 4.672577 3.974432 3.060554 2.464773 16 H 3.377878 5.103342 3.525855 2.474080 3.708706 11 12 13 14 15 11 H 0.000000 12 H 3.291966 0.000000 13 H 5.087508 3.711130 0.000000 14 H 4.639103 2.460596 1.808099 0.000000 15 H 3.716430 3.802699 3.447394 2.938333 0.000000 16 H 4.259904 4.689309 2.911246 3.425441 1.800166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237132 1.196446 0.207727 2 6 0 -1.263973 -0.013710 -0.461980 3 6 0 -1.236071 -1.216905 0.203855 4 6 0 1.259150 -1.194008 0.199215 5 6 0 1.240907 0.007467 -0.465011 6 6 0 1.214545 1.218078 0.198045 7 1 0 -1.354087 2.125178 -0.319278 8 1 0 -1.069001 -0.011027 -1.522849 9 1 0 1.054083 0.004115 -1.525667 10 1 0 1.423987 1.251379 1.252232 11 1 0 1.310783 2.147276 -0.332598 12 1 0 -1.409863 1.213751 1.268545 13 1 0 -1.415613 -2.147915 -0.303604 14 1 0 -1.419125 -1.246823 1.263954 15 1 0 1.518931 -1.211552 1.244362 16 1 0 1.495340 -2.108597 -0.316199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4772106 3.4105630 2.2571171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7471838298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001233 -0.000204 -0.001441 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568366106 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003819498 0.015516990 0.012071818 2 6 -0.008945317 -0.015535740 -0.023712544 3 6 0.001833729 0.001756943 0.007132583 4 6 -0.002085920 0.000818841 0.004200691 5 6 0.031931134 0.004871836 0.006917408 6 6 -0.017754975 0.000350524 -0.003343463 7 1 0.002114761 0.002288900 0.000064801 8 1 -0.007531704 -0.004968893 -0.008110404 9 1 0.007777034 0.003118687 0.003218782 10 1 -0.002240765 -0.000939829 -0.000533120 11 1 -0.002529456 0.000679024 -0.001994045 12 1 0.000359304 -0.000758171 0.001855071 13 1 0.005130691 0.001526858 0.006383173 14 1 0.002090192 -0.000171206 0.002743060 15 1 -0.004767668 -0.003908505 -0.003486959 16 1 -0.009200537 -0.004646259 -0.003406851 ------------------------------------------------------------------- Cartesian Forces: Max 0.031931134 RMS 0.008279559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014400915 RMS 0.005657387 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 --- -0.22667 0.00599 0.01389 0.01772 0.01968 Eigenvalues --- 0.02288 0.03510 0.04434 0.05558 0.05593 Eigenvalues --- 0.05765 0.05910 0.06419 0.07225 0.07534 Eigenvalues --- 0.07701 0.07780 0.07900 0.08039 0.08392 Eigenvalues --- 0.08535 0.09669 0.12912 0.15358 0.15663 Eigenvalues --- 0.15738 0.17615 0.31887 0.34433 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34453 0.34454 Eigenvalues --- 0.34476 0.34619 0.37744 0.39180 0.39668 Eigenvalues --- 0.41790 0.514871000.000001000.000001000.00000 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 R1 R13 1 0.58805 -0.54095 -0.17897 0.17421 0.16720 R10 D35 D36 D17 D20 1 -0.16707 -0.14872 -0.14464 0.13994 0.13818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05381 0.17421 -0.00134 -0.22667 2 R2 -0.57768 -0.54095 0.00006 0.00599 3 R3 0.00440 -0.00459 -0.02692 0.01389 4 R4 0.00328 -0.00437 0.00460 0.01772 5 R5 -0.05336 -0.17897 -0.00565 0.01968 6 R6 -0.00009 0.02414 -0.01389 0.02288 7 R7 0.57773 0.58805 -0.00043 0.03510 8 R8 -0.00464 -0.00545 -0.00018 0.04434 9 R9 -0.00351 -0.00194 -0.01335 0.05558 10 R10 -0.05399 -0.16707 0.00616 0.05593 11 R11 -0.00351 -0.00203 0.00066 0.05765 12 R12 -0.00464 -0.00604 -0.00183 0.05910 13 R13 0.05236 0.16720 -0.00058 0.06419 14 R14 -0.00010 0.01811 0.00227 0.07225 15 R15 0.00328 -0.00414 0.00097 0.07534 16 R16 0.00440 -0.00470 0.00192 0.07701 17 A1 0.11121 0.10369 -0.00458 0.07780 18 A2 -0.02698 -0.02025 0.00018 0.07900 19 A3 -0.01763 -0.02098 -0.00047 0.08039 20 A4 0.04421 0.00769 -0.00165 0.08392 21 A5 0.00826 0.02431 0.00106 0.08535 22 A6 -0.00970 -0.00379 0.00091 0.09669 23 A7 0.00007 -0.04968 -0.00135 0.12912 24 A8 -0.01064 0.02970 0.00666 0.15358 25 A9 0.01042 0.01857 0.00354 0.15663 26 A10 -0.11068 -0.10461 0.00818 0.15738 27 A11 0.02229 0.01984 0.00024 0.17615 28 A12 0.00670 0.01780 0.00945 0.31887 29 A13 -0.02846 -0.01784 -0.00281 0.34433 30 A14 0.00710 0.01165 -0.00001 0.34447 31 A15 0.02498 0.00826 -0.00006 0.34447 32 A16 -0.10918 -0.11496 -0.00028 0.34450 33 A17 -0.01114 0.00517 -0.00021 0.34453 34 A18 -0.04543 -0.02416 0.00007 0.34453 35 A19 0.02683 0.03154 0.00002 0.34454 36 A20 0.03882 0.03128 -0.00329 0.34476 37 A21 0.01837 0.00594 0.00035 0.34619 38 A22 -0.00043 -0.04847 -0.00127 0.37744 39 A23 0.01082 0.01464 -0.00720 0.39180 40 A24 -0.01057 0.03240 0.00348 0.39668 41 A25 0.11171 0.10731 -0.00487 0.41790 42 A26 -0.00786 0.01747 -0.03556 0.51487 43 A27 0.02840 -0.00461 0.000001000.00000 44 A28 -0.00702 -0.02187 0.000001000.00000 45 A29 -0.01510 -0.01450 0.000001000.00000 46 A30 -0.02388 -0.00562 0.000001000.00000 47 D1 0.05975 0.06347 0.000001000.00000 48 D2 0.05896 0.06673 0.000001000.00000 49 D3 0.17682 0.13383 0.000001000.00000 50 D4 0.17604 0.13709 0.000001000.00000 51 D5 -0.01149 -0.02149 0.000001000.00000 52 D6 -0.01228 -0.01823 0.000001000.00000 53 D7 0.00043 -0.00217 0.000001000.00000 54 D8 -0.01744 -0.00705 0.000001000.00000 55 D9 0.00137 -0.00372 0.000001000.00000 56 D10 0.00893 0.00384 0.000001000.00000 57 D11 -0.00894 -0.00104 0.000001000.00000 58 D12 0.00986 0.00229 0.000001000.00000 59 D13 0.00648 0.00091 0.000001000.00000 60 D14 -0.01139 -0.00397 0.000001000.00000 61 D15 0.00741 -0.00064 0.000001000.00000 62 D16 0.06195 0.05533 0.000001000.00000 63 D17 0.16264 0.13994 0.000001000.00000 64 D18 0.00592 0.00961 0.000001000.00000 65 D19 0.05982 0.05357 0.000001000.00000 66 D20 0.16050 0.13818 0.000001000.00000 67 D21 0.00379 0.00785 0.000001000.00000 68 D22 0.00020 -0.00062 0.000001000.00000 69 D23 -0.00425 0.00044 0.000001000.00000 70 D24 -0.00633 -0.00066 0.000001000.00000 71 D25 -0.00452 -0.00520 0.000001000.00000 72 D26 -0.00897 -0.00414 0.000001000.00000 73 D27 -0.01105 -0.00524 0.000001000.00000 74 D28 0.01572 0.00176 0.000001000.00000 75 D29 0.01127 0.00282 0.000001000.00000 76 D30 0.00919 0.00172 0.000001000.00000 77 D31 -0.06300 -0.05382 0.000001000.00000 78 D32 -0.06083 -0.04973 0.000001000.00000 79 D33 0.00887 0.00184 0.000001000.00000 80 D34 0.01104 0.00592 0.000001000.00000 81 D35 -0.17823 -0.14872 0.000001000.00000 82 D36 -0.17606 -0.14464 0.000001000.00000 83 D37 -0.05968 -0.06601 0.000001000.00000 84 D38 -0.00425 0.01404 0.000001000.00000 85 D39 -0.16029 -0.12523 0.000001000.00000 86 D40 -0.05944 -0.07205 0.000001000.00000 87 D41 -0.00401 0.00800 0.000001000.00000 88 D42 -0.16006 -0.13127 0.000001000.00000 RFO step: Lambda0=7.872266580D-06 Lambda=-2.84719504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.06538692 RMS(Int)= 0.00215885 Iteration 2 RMS(Cart)= 0.00297251 RMS(Int)= 0.00070667 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00070666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61419 -0.01196 0.00000 -0.00760 -0.00760 2.60658 R2 4.63322 0.00099 0.00000 -0.15489 -0.15479 4.47842 R3 2.02999 -0.00205 0.00000 -0.00298 -0.00298 2.02700 R4 2.03132 -0.00122 0.00000 -0.00101 -0.00101 2.03031 R5 2.59918 -0.00821 0.00000 -0.00621 -0.00619 2.59298 R6 2.03833 -0.00459 0.00000 -0.00212 -0.00212 2.03622 R7 4.71549 0.00082 0.00000 -0.17054 -0.17063 4.54486 R8 2.03225 -0.00215 0.00000 -0.00402 -0.00402 2.02824 R9 2.03373 -0.00137 0.00000 -0.00233 -0.00233 2.03140 R10 2.59455 -0.00497 0.00000 -0.00176 -0.00178 2.59277 R11 2.03541 -0.00131 0.00000 -0.00325 -0.00325 2.03216 R12 2.03346 -0.00194 0.00000 -0.00449 -0.00449 2.02897 R13 2.60886 -0.01067 0.00000 -0.00422 -0.00420 2.60466 R14 2.03521 -0.00325 0.00000 -0.00039 -0.00039 2.03482 R15 2.03204 -0.00124 0.00000 -0.00157 -0.00157 2.03046 R16 2.03025 -0.00186 0.00000 -0.00289 -0.00289 2.02736 A1 1.59601 0.00784 0.00000 0.05473 0.05473 1.65074 A2 2.11378 -0.00076 0.00000 0.00104 0.00058 2.11436 A3 2.08142 0.00029 0.00000 0.00266 0.00354 2.08497 A4 1.67026 0.00243 0.00000 -0.00059 -0.00085 1.66942 A5 1.73598 -0.00995 0.00000 -0.05365 -0.05381 1.68218 A6 2.04063 0.00026 0.00000 -0.00432 -0.00476 2.03587 A7 2.12999 0.00699 0.00000 -0.00483 -0.00504 2.12495 A8 2.06060 -0.00397 0.00000 -0.00113 -0.00151 2.05909 A9 2.06534 -0.00404 0.00000 -0.00399 -0.00435 2.06099 A10 1.58215 0.00777 0.00000 0.05822 0.05817 1.64033 A11 2.12410 -0.00142 0.00000 -0.00357 -0.00335 2.12075 A12 2.09176 -0.00057 0.00000 -0.00223 -0.00114 2.09062 A13 1.74570 -0.00018 0.00000 -0.02741 -0.02751 1.71818 A14 1.74383 -0.01086 0.00000 -0.06480 -0.06492 1.67891 A15 1.99582 0.00302 0.00000 0.01766 0.01604 2.01186 A16 1.56644 0.00729 0.00000 0.05918 0.05937 1.62581 A17 1.81236 -0.01286 0.00000 -0.08924 -0.08973 1.72264 A18 1.78501 -0.00135 0.00000 -0.04478 -0.04533 1.73967 A19 2.07933 -0.00019 0.00000 0.00623 0.00732 2.08665 A20 2.11176 -0.00069 0.00000 0.00179 0.00223 2.11400 A21 1.98012 0.00398 0.00000 0.02703 0.02318 2.00330 A22 2.13562 0.00761 0.00000 -0.00435 -0.00508 2.13054 A23 2.06693 -0.00425 0.00000 -0.00444 -0.00497 2.06196 A24 2.06283 -0.00445 0.00000 -0.00239 -0.00293 2.05990 A25 1.58405 0.00722 0.00000 0.05611 0.05628 1.64033 A26 1.76315 -0.01069 0.00000 -0.05960 -0.05976 1.70339 A27 1.67011 0.00286 0.00000 -0.00115 -0.00128 1.66883 A28 2.08781 -0.00006 0.00000 -0.00083 0.00011 2.08792 A29 2.11705 -0.00097 0.00000 -0.00281 -0.00324 2.11381 A30 2.02638 0.00110 0.00000 0.00441 0.00391 2.03028 D1 1.54244 -0.01332 0.00000 -0.10100 -0.10101 1.44143 D2 -1.34614 -0.00801 0.00000 -0.05508 -0.05505 -1.40120 D3 -3.03833 -0.00575 0.00000 -0.06809 -0.06806 -3.10640 D4 0.35627 -0.00044 0.00000 -0.02217 -0.02211 0.33417 D5 -0.23244 -0.00640 0.00000 -0.07101 -0.07113 -0.30357 D6 -3.12102 -0.00109 0.00000 -0.02509 -0.02517 3.13700 D7 -0.00467 -0.00003 0.00000 0.00097 0.00090 -0.00378 D8 -2.10624 -0.00027 0.00000 -0.00356 -0.00265 -2.10890 D9 2.11700 0.00012 0.00000 0.00507 0.00547 2.12247 D10 -2.12460 -0.00053 0.00000 -0.00728 -0.00776 -2.13236 D11 2.05702 -0.00077 0.00000 -0.01180 -0.01131 2.04571 D12 -0.00293 -0.00038 0.00000 -0.00318 -0.00319 -0.00612 D13 2.08953 0.00064 0.00000 0.00830 0.00737 2.09689 D14 -0.01204 0.00040 0.00000 0.00377 0.00382 -0.00822 D15 -2.07199 0.00079 0.00000 0.01240 0.01194 -2.06005 D16 -1.53238 0.01339 0.00000 0.09944 0.09943 -1.43295 D17 2.96684 0.00888 0.00000 0.09548 0.09553 3.06237 D18 0.24492 0.00529 0.00000 0.05822 0.05817 0.30308 D19 1.35554 0.00809 0.00000 0.05379 0.05382 1.40936 D20 -0.42842 0.00357 0.00000 0.04983 0.04992 -0.37850 D21 3.13284 -0.00002 0.00000 0.01257 0.01256 -3.13779 D22 0.00040 0.00022 0.00000 -0.00136 -0.00129 -0.00089 D23 2.09524 0.00031 0.00000 0.00956 0.00776 2.10300 D24 -2.12437 -0.00073 0.00000 -0.01238 -0.01126 -2.13563 D25 2.13651 0.00043 0.00000 0.00415 0.00383 2.14033 D26 -2.05184 0.00052 0.00000 0.01506 0.01288 -2.03896 D27 0.01174 -0.00053 0.00000 -0.00688 -0.00614 0.00560 D28 -2.10242 0.00043 0.00000 -0.00375 -0.00260 -2.10503 D29 -0.00758 0.00052 0.00000 0.00716 0.00645 -0.00113 D30 2.05600 -0.00052 0.00000 -0.01478 -0.01258 2.04342 D31 1.55942 -0.01418 0.00000 -0.10539 -0.10535 1.45407 D32 -1.37674 -0.00740 0.00000 -0.04136 -0.04137 -1.41811 D33 -0.28628 -0.00350 0.00000 -0.03747 -0.03729 -0.32357 D34 3.06074 0.00327 0.00000 0.02656 0.02669 3.08743 D35 -2.90507 -0.01136 0.00000 -0.12118 -0.12130 -3.02636 D36 0.44195 -0.00458 0.00000 -0.05715 -0.05731 0.38464 D37 -1.56673 0.01440 0.00000 0.10738 0.10739 -1.45934 D38 0.23355 0.00624 0.00000 0.07109 0.07119 0.30474 D39 3.02123 0.00669 0.00000 0.07451 0.07453 3.09576 D40 1.36990 0.00766 0.00000 0.04327 0.04325 1.41315 D41 -3.11301 -0.00050 0.00000 0.00697 0.00705 -3.10596 D42 -0.32532 -0.00005 0.00000 0.01039 0.01039 -0.31493 Item Value Threshold Converged? Maximum Force 0.014401 0.000450 NO RMS Force 0.005657 0.000300 NO Maximum Displacement 0.179986 0.001800 NO RMS Displacement 0.065456 0.001200 NO Predicted change in Energy=-1.485270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.337981 -3.289916 0.476863 2 6 0 -4.101105 -2.141392 0.510379 3 6 0 -3.899606 -1.114447 -0.377072 4 6 0 -2.074757 -0.169496 0.872402 5 6 0 -2.147577 -1.129466 1.849970 6 6 0 -1.542642 -2.360398 1.713422 7 1 0 -3.524766 -4.100054 1.154619 8 1 0 -4.665659 -1.935526 1.404777 9 1 0 -2.889436 -1.013169 2.621709 10 1 0 -0.775337 -2.496049 0.973600 11 1 0 -1.574100 -3.084352 2.504541 12 1 0 -2.768922 -3.520679 -0.404753 13 1 0 -4.541004 -0.254055 -0.394400 14 1 0 -3.343238 -1.290342 -1.279890 15 1 0 -1.310095 -0.236313 0.119239 16 1 0 -2.460561 0.819107 1.035565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379343 0.000000 3 C 2.403600 1.372147 0.000000 4 C 3.389573 2.850530 2.405035 0.000000 5 C 2.823125 2.575805 2.833645 1.372036 0.000000 6 C 2.369879 2.835667 3.387895 2.406348 1.378327 7 H 1.072644 2.140927 3.376452 4.198983 3.347321 8 H 2.111427 1.077520 2.106179 3.180418 2.681169 9 H 3.159927 2.683047 3.165973 2.106077 1.076783 10 H 2.728392 3.376549 3.673445 2.666754 2.125704 11 H 2.695370 3.354342 4.194306 3.378005 2.139841 12 H 1.074396 2.124761 2.658790 3.652864 3.344809 13 H 3.379765 2.138732 1.073296 2.773862 3.395884 14 H 2.661673 2.122194 1.074972 2.738192 3.354326 15 H 3.683030 3.401772 2.779031 1.075372 2.120029 16 H 4.238642 3.425165 2.793747 1.073687 2.134982 6 7 8 9 10 6 C 0.000000 7 H 2.695826 0.000000 8 H 3.166861 2.459552 0.000000 9 H 2.110418 3.476328 2.342356 0.000000 10 H 1.074474 3.188254 3.954075 3.063431 0.000000 11 H 1.072832 2.580512 3.476640 2.456346 1.824254 12 H 2.708630 1.827188 3.063449 3.932124 2.631369 13 H 4.227264 4.268946 2.465749 3.521483 4.591101 14 H 3.653365 3.722132 3.061453 3.937668 3.622990 15 H 2.665940 4.572229 3.974889 3.059441 2.474329 16 H 3.378064 5.034367 3.547784 2.461101 3.719419 11 12 13 14 15 11 H 0.000000 12 H 3.175212 0.000000 13 H 5.021649 3.716344 0.000000 14 H 4.546453 2.463758 1.814559 0.000000 15 H 3.724338 3.631777 3.271530 2.683693 0.000000 16 H 4.263883 4.582940 2.743122 3.254262 1.810286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194531 1.192795 0.205047 2 6 0 -1.296451 -0.012027 -0.458733 3 6 0 -1.191125 -1.210799 0.200539 4 6 0 1.213837 -1.192351 0.197629 5 6 0 1.279270 0.008130 -0.463466 6 6 0 1.175240 1.213688 0.196530 7 1 0 -1.310228 2.123998 -0.314606 8 1 0 -1.180572 -0.010339 -1.530003 9 1 0 1.161727 0.005548 -1.533811 10 1 0 1.320794 1.251124 1.260442 11 1 0 1.270164 2.143767 -0.329693 12 1 0 -1.310353 1.219241 1.272854 13 1 0 -1.342197 -2.144820 -0.306162 14 1 0 -1.305572 -1.244510 1.268870 15 1 0 1.378016 -1.222544 1.259965 16 1 0 1.400785 -2.118083 -0.313129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4927211 3.5132147 2.3063043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1332348881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000385 0.000699 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583329741 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007167089 0.010437567 0.011953544 2 6 -0.005470953 -0.010276526 -0.016841519 3 6 0.004181339 0.004619519 0.006681221 4 6 -0.006318056 -0.000906735 0.000632077 5 6 0.022604322 0.004085162 0.002620861 6 6 -0.016515243 -0.002684421 -0.003966342 7 1 0.000125440 0.000551155 -0.000379517 8 1 -0.005693790 -0.003750688 -0.005697988 9 1 0.006035925 0.002486877 0.002771508 10 1 -0.000876160 -0.000795009 0.000082277 11 1 -0.000321619 0.000642749 -0.000335589 12 1 -0.000244622 -0.000948570 0.000891279 13 1 0.002229279 0.000845769 0.003436850 14 1 0.000643563 0.000090364 0.001102042 15 1 -0.002557392 -0.001971118 -0.001633753 16 1 -0.004989122 -0.002426096 -0.001316952 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604322 RMS 0.006250706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010511358 RMS 0.003838580 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 --- -0.22623 0.00590 0.01343 0.01698 0.01980 Eigenvalues --- 0.02285 0.03656 0.04680 0.05499 0.05752 Eigenvalues --- 0.05819 0.06032 0.06559 0.07101 0.07449 Eigenvalues --- 0.07767 0.07851 0.07906 0.07957 0.08637 Eigenvalues --- 0.08778 0.09246 0.13558 0.15209 0.15437 Eigenvalues --- 0.15715 0.17969 0.31722 0.34434 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34453 0.34454 Eigenvalues --- 0.34477 0.34619 0.37711 0.39123 0.39603 Eigenvalues --- 0.41776 0.511811000.000001000.000001000.00000 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 R1 R13 1 0.59033 -0.54487 -0.17854 0.17391 0.16686 R10 D35 D36 D17 D20 1 -0.16684 -0.14747 -0.14441 0.13795 0.13737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.17391 -0.00036 -0.22623 2 R2 -0.57853 -0.54487 0.00009 0.00590 3 R3 0.00453 -0.00461 -0.02268 0.01343 4 R4 0.00340 -0.00439 0.00316 0.01698 5 R5 -0.05300 -0.17854 0.00388 0.01980 6 R6 0.00000 0.02418 -0.00907 0.02285 7 R7 0.57854 0.59033 -0.00015 0.03656 8 R8 -0.00453 -0.00546 -0.00032 0.04680 9 R9 -0.00340 -0.00195 -0.00087 0.05499 10 R10 -0.05362 -0.16684 0.00154 0.05752 11 R11 -0.00340 -0.00204 -0.00973 0.05819 12 R12 -0.00453 -0.00605 0.00176 0.06032 13 R13 0.05264 0.16686 0.00078 0.06559 14 R14 0.00000 0.01814 0.00193 0.07101 15 R15 0.00340 -0.00416 0.00020 0.07449 16 R16 0.00453 -0.00472 0.00005 0.07767 17 A1 0.10983 0.10359 0.00133 0.07851 18 A2 -0.03031 -0.02237 -0.00007 0.07906 19 A3 -0.01627 -0.01974 -0.00037 0.07957 20 A4 0.04560 0.00846 -0.00084 0.08637 21 A5 0.00876 0.02357 0.00044 0.08778 22 A6 -0.00825 -0.00319 0.00046 0.09246 23 A7 0.00034 -0.04821 -0.00129 0.13558 24 A8 -0.01035 0.02884 0.00326 0.15209 25 A9 0.01006 0.01782 0.00101 0.15437 26 A10 -0.11089 -0.09943 0.00659 0.15715 27 A11 0.02246 0.01887 -0.00018 0.17969 28 A12 0.00359 0.01502 0.00757 0.31722 29 A13 -0.02892 -0.02112 -0.00098 0.34434 30 A14 0.00813 0.01092 0.00003 0.34447 31 A15 0.02350 0.00764 -0.00004 0.34447 32 A16 -0.10923 -0.10922 -0.00022 0.34450 33 A17 -0.00964 0.00464 0.00004 0.34453 34 A18 -0.04565 -0.02744 0.00003 0.34453 35 A19 0.02087 0.02609 -0.00017 0.34454 36 A20 0.03661 0.02801 -0.00129 0.34477 37 A21 0.01298 0.00302 0.00008 0.34619 38 A22 -0.00039 -0.04709 0.00169 0.37711 39 A23 0.01056 0.01387 -0.00513 0.39123 40 A24 -0.01024 0.03129 0.00336 0.39603 41 A25 0.11064 0.10739 -0.00172 0.41776 42 A26 -0.00776 0.01661 -0.02015 0.51181 43 A27 0.02964 -0.00371 0.000001000.00000 44 A28 -0.00479 -0.01997 0.000001000.00000 45 A29 -0.01779 -0.01640 0.000001000.00000 46 A30 -0.02334 -0.00533 0.000001000.00000 47 D1 0.06066 0.06296 0.000001000.00000 48 D2 0.05882 0.06533 0.000001000.00000 49 D3 0.17782 0.13375 0.000001000.00000 50 D4 0.17597 0.13611 0.000001000.00000 51 D5 -0.01111 -0.02174 0.000001000.00000 52 D6 -0.01296 -0.01937 0.000001000.00000 53 D7 0.00039 -0.00209 0.000001000.00000 54 D8 -0.01518 -0.00541 0.000001000.00000 55 D9 0.00417 -0.00219 0.000001000.00000 56 D10 0.00580 0.00209 0.000001000.00000 57 D11 -0.00977 -0.00123 0.000001000.00000 58 D12 0.00957 0.00198 0.000001000.00000 59 D13 0.00460 -0.00018 0.000001000.00000 60 D14 -0.01097 -0.00350 0.000001000.00000 61 D15 0.00837 -0.00028 0.000001000.00000 62 D16 0.06021 0.05274 0.000001000.00000 63 D17 0.16133 0.13795 0.000001000.00000 64 D18 0.00464 0.00910 0.000001000.00000 65 D19 0.05871 0.05217 0.000001000.00000 66 D20 0.15983 0.13737 0.000001000.00000 67 D21 0.00314 0.00852 0.000001000.00000 68 D22 0.00011 -0.00090 0.000001000.00000 69 D23 -0.00297 0.00356 0.000001000.00000 70 D24 -0.00382 0.00086 0.000001000.00000 71 D25 -0.00649 -0.00727 0.000001000.00000 72 D26 -0.00958 -0.00281 0.000001000.00000 73 D27 -0.01043 -0.00551 0.000001000.00000 74 D28 0.01383 -0.00113 0.000001000.00000 75 D29 0.01074 0.00333 0.000001000.00000 76 D30 0.00989 0.00063 0.000001000.00000 77 D31 -0.06146 -0.05135 0.000001000.00000 78 D32 -0.05965 -0.04829 0.000001000.00000 79 D33 0.01065 0.00323 0.000001000.00000 80 D34 0.01246 0.00629 0.000001000.00000 81 D35 -0.17744 -0.14747 0.000001000.00000 82 D36 -0.17564 -0.14441 0.000001000.00000 83 D37 -0.06046 -0.06496 0.000001000.00000 84 D38 -0.00475 0.01444 0.000001000.00000 85 D39 -0.16131 -0.12466 0.000001000.00000 86 D40 -0.05920 -0.07057 0.000001000.00000 87 D41 -0.00349 0.00883 0.000001000.00000 88 D42 -0.16005 -0.13027 0.000001000.00000 RFO step: Lambda0=5.614862174D-07 Lambda=-2.04545032D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.06166998 RMS(Int)= 0.00192908 Iteration 2 RMS(Cart)= 0.00278442 RMS(Int)= 0.00047940 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00047938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60658 -0.00500 0.00000 0.00054 0.00048 2.60706 R2 4.47842 -0.00194 0.00000 -0.16760 -0.16756 4.31086 R3 2.02700 -0.00068 0.00000 -0.00042 -0.00042 2.02658 R4 2.03031 -0.00066 0.00000 -0.00063 -0.00063 2.02969 R5 2.59298 -0.00261 0.00000 0.00344 0.00339 2.59637 R6 2.03622 -0.00246 0.00000 0.00036 0.00036 2.03657 R7 4.54486 -0.00150 0.00000 -0.17995 -0.17999 4.36487 R8 2.02824 -0.00071 0.00000 -0.00113 -0.00113 2.02711 R9 2.03140 -0.00061 0.00000 -0.00111 -0.00111 2.03029 R10 2.59277 -0.00244 0.00000 0.00064 0.00069 2.59346 R11 2.03216 -0.00055 0.00000 -0.00175 -0.00175 2.03041 R12 2.02897 -0.00064 0.00000 -0.00172 -0.00172 2.02725 R13 2.60466 -0.00488 0.00000 0.00079 0.00086 2.60552 R14 2.03482 -0.00190 0.00000 0.00065 0.00065 2.03547 R15 2.03046 -0.00058 0.00000 -0.00071 -0.00071 2.02975 R16 2.02736 -0.00067 0.00000 -0.00078 -0.00078 2.02658 A1 1.65074 0.00526 0.00000 0.05262 0.05209 1.70283 A2 2.11436 -0.00078 0.00000 -0.00179 -0.00290 2.11147 A3 2.08497 0.00028 0.00000 0.00026 0.00101 2.08597 A4 1.66942 0.00297 0.00000 0.01810 0.01815 1.68756 A5 1.68218 -0.00687 0.00000 -0.04827 -0.04817 1.63401 A6 2.03587 -0.00003 0.00000 -0.00656 -0.00650 2.02937 A7 2.12495 0.00471 0.00000 -0.00185 -0.00205 2.12290 A8 2.05909 -0.00293 0.00000 -0.00443 -0.00462 2.05448 A9 2.06099 -0.00258 0.00000 -0.00281 -0.00302 2.05797 A10 1.64033 0.00485 0.00000 0.05393 0.05338 1.69370 A11 2.12075 -0.00098 0.00000 -0.00423 -0.00449 2.11626 A12 2.09062 -0.00003 0.00000 -0.00071 0.00026 2.09088 A13 1.71818 0.00119 0.00000 -0.00580 -0.00563 1.71255 A14 1.67891 -0.00734 0.00000 -0.05693 -0.05680 1.62211 A15 2.01186 0.00135 0.00000 0.00692 0.00630 2.01816 A16 1.62581 0.00539 0.00000 0.05966 0.05937 1.68518 A17 1.72264 -0.00897 0.00000 -0.07784 -0.07790 1.64474 A18 1.73967 0.00024 0.00000 -0.01876 -0.01886 1.72081 A19 2.08665 0.00003 0.00000 0.00297 0.00417 2.09082 A20 2.11400 -0.00072 0.00000 -0.00246 -0.00239 2.11161 A21 2.00330 0.00192 0.00000 0.01336 0.01165 2.01495 A22 2.13054 0.00488 0.00000 -0.00408 -0.00465 2.12589 A23 2.06196 -0.00275 0.00000 -0.00366 -0.00394 2.05802 A24 2.05990 -0.00306 0.00000 -0.00366 -0.00391 2.05599 A25 1.64033 0.00528 0.00000 0.05583 0.05556 1.69590 A26 1.70339 -0.00760 0.00000 -0.05601 -0.05593 1.64746 A27 1.66883 0.00314 0.00000 0.01792 0.01794 1.68677 A28 2.08792 0.00019 0.00000 -0.00048 0.00035 2.08827 A29 2.11381 -0.00089 0.00000 -0.00439 -0.00548 2.10833 A30 2.03028 0.00033 0.00000 -0.00195 -0.00191 2.02838 D1 1.44143 -0.00980 0.00000 -0.09856 -0.09869 1.34273 D2 -1.40120 -0.00627 0.00000 -0.06337 -0.06340 -1.46460 D3 -3.10640 -0.00315 0.00000 -0.04454 -0.04472 3.13207 D4 0.33417 0.00039 0.00000 -0.00935 -0.00943 0.32474 D5 -0.30357 -0.00496 0.00000 -0.07340 -0.07347 -0.37704 D6 3.13700 -0.00143 0.00000 -0.03821 -0.03818 3.09882 D7 -0.00378 0.00004 0.00000 0.00210 0.00194 -0.00184 D8 -2.10890 0.00003 0.00000 0.00059 0.00142 -2.10748 D9 2.12247 0.00043 0.00000 0.00909 0.01004 2.13251 D10 -2.13236 -0.00051 0.00000 -0.00767 -0.00877 -2.14113 D11 2.04571 -0.00052 0.00000 -0.00919 -0.00930 2.03641 D12 -0.00612 -0.00012 0.00000 -0.00069 -0.00067 -0.00679 D13 2.09689 0.00016 0.00000 0.00402 0.00309 2.09998 D14 -0.00822 0.00015 0.00000 0.00250 0.00256 -0.00566 D15 -2.06005 0.00055 0.00000 0.01100 0.01119 -2.04886 D16 -1.43295 0.00990 0.00000 0.09710 0.09723 -1.33572 D17 3.06237 0.00556 0.00000 0.07019 0.07039 3.13277 D18 0.30308 0.00422 0.00000 0.06263 0.06266 0.36574 D19 1.40936 0.00631 0.00000 0.06160 0.06160 1.47097 D20 -0.37850 0.00197 0.00000 0.03470 0.03477 -0.34373 D21 -3.13779 0.00062 0.00000 0.02714 0.02704 -3.11075 D22 -0.00089 0.00009 0.00000 -0.00154 -0.00141 -0.00231 D23 2.10300 -0.00012 0.00000 0.00203 0.00073 2.10373 D24 -2.13563 -0.00048 0.00000 -0.00987 -0.00966 -2.14529 D25 2.14033 0.00037 0.00000 0.00501 0.00536 2.14569 D26 -2.03896 0.00016 0.00000 0.00858 0.00751 -2.03145 D27 0.00560 -0.00020 0.00000 -0.00332 -0.00288 0.00271 D28 -2.10503 0.00037 0.00000 -0.00159 -0.00063 -2.10566 D29 -0.00113 0.00016 0.00000 0.00198 0.00152 0.00038 D30 2.04342 -0.00020 0.00000 -0.00992 -0.00887 2.03455 D31 1.45407 -0.01048 0.00000 -0.10302 -0.10305 1.35102 D32 -1.41811 -0.00602 0.00000 -0.05362 -0.05362 -1.47173 D33 -0.32357 -0.00325 0.00000 -0.04827 -0.04826 -0.37183 D34 3.08743 0.00122 0.00000 0.00112 0.00118 3.08860 D35 -3.02636 -0.00693 0.00000 -0.08795 -0.08803 -3.11440 D36 0.38464 -0.00247 0.00000 -0.03856 -0.03860 0.34604 D37 -1.45934 0.01051 0.00000 0.10451 0.10454 -1.35480 D38 0.30474 0.00482 0.00000 0.07231 0.07236 0.37710 D39 3.09576 0.00368 0.00000 0.04937 0.04950 -3.13792 D40 1.41315 0.00610 0.00000 0.05517 0.05516 1.46831 D41 -3.10596 0.00041 0.00000 0.02297 0.02298 -3.08298 D42 -0.31493 -0.00074 0.00000 0.00003 0.00012 -0.31481 Item Value Threshold Converged? Maximum Force 0.010511 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.180210 0.001800 NO RMS Displacement 0.061602 0.001200 NO Predicted change in Energy=-1.037853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305660 -3.270245 0.503284 2 6 0 -4.113601 -2.152080 0.488292 3 6 0 -3.862352 -1.092687 -0.349722 4 6 0 -2.110721 -0.188523 0.854188 5 6 0 -2.117462 -1.118790 1.863169 6 6 0 -1.578211 -2.376615 1.695450 7 1 0 -3.506555 -4.087534 1.167937 8 1 0 -4.747167 -1.980054 1.342960 9 1 0 -2.803039 -0.971065 2.680704 10 1 0 -0.850273 -2.544051 0.923596 11 1 0 -1.595197 -3.092273 2.493966 12 1 0 -2.692023 -3.491200 -0.350087 13 1 0 -4.499241 -0.229608 -0.362034 14 1 0 -3.258092 -1.236940 -1.226284 15 1 0 -1.405458 -0.279592 0.048743 16 1 0 -2.511731 0.794710 1.006809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379596 0.000000 3 C 2.404013 1.373939 0.000000 4 C 3.323856 2.828597 2.309789 0.000000 5 C 2.808889 2.634871 2.818193 1.372401 0.000000 6 C 2.281209 2.817064 3.323929 2.403962 1.378784 7 H 1.072420 2.139253 3.376239 4.153201 3.350577 8 H 2.108931 1.077708 2.106060 3.224799 2.815625 9 H 3.206246 2.814078 3.212541 2.104242 1.077127 10 H 2.594792 3.315485 3.577767 2.672463 2.126014 11 H 2.630622 3.353960 4.150289 3.374374 2.136657 12 H 1.074063 2.125325 2.668808 3.563126 3.294989 13 H 3.379184 2.137212 1.072700 2.680656 3.378616 14 H 2.669830 2.123476 1.074383 2.596922 3.295408 15 H 3.572307 3.321664 2.618440 1.074445 2.122108 16 H 4.172255 3.393879 2.688238 1.072777 2.133139 6 7 8 9 10 6 C 0.000000 7 H 2.631354 0.000000 8 H 3.213066 2.451779 0.000000 9 H 2.108672 3.534937 2.566565 0.000000 10 H 1.074099 3.081863 3.959766 3.061864 0.000000 11 H 1.072419 2.530254 3.535076 2.448117 1.822505 12 H 2.582073 1.823039 3.061631 3.943234 2.431338 13 H 4.168369 4.267298 2.456122 3.561617 4.508266 14 H 3.557723 3.730940 3.061140 3.942375 3.482544 15 H 2.671890 4.490838 3.966559 3.059180 2.490255 16 H 3.376831 4.985172 3.579035 2.450458 3.730240 11 12 13 14 15 11 H 0.000000 12 H 3.074216 0.000000 13 H 4.978460 3.728829 0.000000 14 H 4.477470 2.483917 1.817167 0.000000 15 H 3.731795 3.482635 3.121335 2.444272 0.000000 16 H 4.261491 4.499188 2.621670 3.109881 1.815448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145213 1.197341 0.199236 2 6 0 -1.322792 -0.006723 -0.450365 3 6 0 -1.148375 -1.206668 0.195715 4 6 0 1.161388 -1.195896 0.194366 5 6 0 1.312054 0.003946 -0.454603 6 6 0 1.135965 1.207932 0.193823 7 1 0 -1.275701 2.127889 -0.317620 8 1 0 -1.291087 -0.004463 -1.527604 9 1 0 1.275464 0.003086 -1.531108 10 1 0 1.220565 1.252610 1.263653 11 1 0 1.254510 2.136189 -0.329978 12 1 0 -1.210701 1.235301 1.270629 13 1 0 -1.295876 -2.139360 -0.313220 14 1 0 -1.202663 -1.248602 1.267906 15 1 0 1.241582 -1.237557 1.265004 16 1 0 1.325751 -2.124686 -0.316695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5022926 3.6297640 2.3528372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4861956574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000119 0.000695 0.002132 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593504167 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007612807 0.008079274 0.010557384 2 6 -0.003482641 -0.005863781 -0.013058798 3 6 0.004096636 0.003043649 0.007491946 4 6 -0.007588750 -0.001747515 -0.000457179 5 6 0.015970660 0.003402958 0.000570222 6 6 -0.014497243 -0.003744248 -0.003753497 7 1 -0.000897797 -0.000200980 -0.000866242 8 1 -0.003885521 -0.002684417 -0.004750723 9 1 0.005101664 0.001989806 0.001932209 10 1 0.000486293 -0.000108480 0.000917236 11 1 0.000980698 0.000575407 0.000387206 12 1 -0.001177513 -0.001229611 -0.000150787 13 1 0.000411932 0.000046276 0.001415373 14 1 -0.000858934 -0.000357577 -0.000099543 15 1 -0.000386681 -0.000370893 0.000049324 16 1 -0.001885612 -0.000829868 -0.000184131 ------------------------------------------------------------------- Cartesian Forces: Max 0.015970660 RMS 0.004985953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007446254 RMS 0.002592738 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 --- -0.22586 0.00586 0.01495 0.01609 0.01986 Eigenvalues --- 0.02286 0.03786 0.04927 0.05360 0.05778 Eigenvalues --- 0.06102 0.06186 0.06522 0.06858 0.07124 Eigenvalues --- 0.07931 0.07974 0.08009 0.08050 0.08861 Eigenvalues --- 0.08914 0.09035 0.14275 0.15082 0.15228 Eigenvalues --- 0.15822 0.18370 0.31554 0.34435 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34454 0.34454 Eigenvalues --- 0.34478 0.34619 0.37653 0.39065 0.39554 Eigenvalues --- 0.41741 0.510321000.000001000.000001000.00000 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 R1 R13 1 0.58713 -0.55420 -0.17777 0.17353 0.16651 R10 D35 D36 D17 D20 1 -0.16634 -0.14818 -0.14462 0.13788 0.13732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05391 0.17353 0.00150 -0.22586 2 R2 -0.57901 -0.55420 0.00009 0.00586 3 R3 0.00463 -0.00462 -0.01590 0.01495 4 R4 0.00350 -0.00441 -0.00388 0.01609 5 R5 -0.05261 -0.17777 -0.00250 0.01986 6 R6 0.00007 0.02429 -0.00581 0.02286 7 R7 0.58068 0.58713 -0.00001 0.03786 8 R8 -0.00443 -0.00549 -0.00027 0.04927 9 R9 -0.00331 -0.00198 -0.00027 0.05360 10 R10 -0.05322 -0.16634 0.00041 0.05778 11 R11 -0.00331 -0.00209 0.00021 0.06102 12 R12 -0.00443 -0.00610 -0.00548 0.06186 13 R13 0.05279 0.16651 -0.00006 0.06522 14 R14 0.00007 0.01823 0.00124 0.06858 15 R15 0.00350 -0.00418 0.00022 0.07124 16 R16 0.00463 -0.00475 -0.00029 0.07931 17 A1 0.10862 0.10489 -0.00007 0.07974 18 A2 -0.03565 -0.02614 0.00033 0.08009 19 A3 -0.01603 -0.01940 -0.00033 0.08050 20 A4 0.04722 0.00999 -0.00031 0.08861 21 A5 0.00936 0.02157 0.00045 0.08914 22 A6 -0.00796 -0.00381 0.00017 0.09035 23 A7 0.00057 -0.04650 -0.00115 0.14275 24 A8 -0.00979 0.02799 0.00151 0.15082 25 A9 0.00952 0.01663 0.00047 0.15228 26 A10 -0.11123 -0.09320 -0.00533 0.15822 27 A11 0.02459 0.01928 -0.00001 0.18370 28 A12 0.00150 0.01349 0.00484 0.31554 29 A13 -0.02960 -0.02461 -0.00034 0.34435 30 A14 0.00956 0.00899 -0.00002 0.34447 31 A15 0.02263 0.00769 -0.00006 0.34447 32 A16 -0.10974 -0.10254 -0.00010 0.34450 33 A17 -0.00785 0.00212 -0.00015 0.34453 34 A18 -0.04627 -0.03172 0.00010 0.34454 35 A19 0.01682 0.02288 -0.00011 0.34454 36 A20 0.03762 0.02741 -0.00038 0.34478 37 A21 0.00953 0.00168 0.00003 0.34619 38 A22 -0.00035 -0.04560 0.00078 0.37653 39 A23 0.01007 0.01262 -0.00340 0.39065 40 A24 -0.00958 0.03033 0.00312 0.39554 41 A25 0.10963 0.10889 -0.00018 0.41741 42 A26 -0.00779 0.01418 -0.01307 0.51032 43 A27 0.03093 -0.00218 0.000001000.00000 44 A28 -0.00348 -0.01891 0.000001000.00000 45 A29 -0.02241 -0.01998 0.000001000.00000 46 A30 -0.02329 -0.00582 0.000001000.00000 47 D1 0.06113 0.05909 0.000001000.00000 48 D2 0.05840 0.06170 0.000001000.00000 49 D3 0.17805 0.13160 0.000001000.00000 50 D4 0.17533 0.13421 0.000001000.00000 51 D5 -0.01066 -0.02403 0.000001000.00000 52 D6 -0.01339 -0.02143 0.000001000.00000 53 D7 0.00032 -0.00199 0.000001000.00000 54 D8 -0.01259 -0.00324 0.000001000.00000 55 D9 0.00792 0.00059 0.000001000.00000 56 D10 0.00184 -0.00080 0.000001000.00000 57 D11 -0.01107 -0.00205 0.000001000.00000 58 D12 0.00944 0.00178 0.000001000.00000 59 D13 0.00221 -0.00178 0.000001000.00000 60 D14 -0.01070 -0.00302 0.000001000.00000 61 D15 0.00981 0.00080 0.000001000.00000 62 D16 0.05775 0.05250 0.000001000.00000 63 D17 0.15948 0.13788 0.000001000.00000 64 D18 0.00318 0.01036 0.000001000.00000 65 D19 0.05694 0.05194 0.000001000.00000 66 D20 0.15867 0.13732 0.000001000.00000 67 D21 0.00237 0.00980 0.000001000.00000 68 D22 0.00001 -0.00125 0.000001000.00000 69 D23 -0.00118 0.00661 0.000001000.00000 70 D24 -0.00037 0.00374 0.000001000.00000 71 D25 -0.00946 -0.01052 0.000001000.00000 72 D26 -0.01065 -0.00265 0.000001000.00000 73 D27 -0.00984 -0.00553 0.000001000.00000 74 D28 0.01155 -0.00418 0.000001000.00000 75 D29 0.01036 0.00368 0.000001000.00000 76 D30 0.01117 0.00081 0.000001000.00000 77 D31 -0.05906 -0.05113 0.000001000.00000 78 D32 -0.05786 -0.04756 0.000001000.00000 79 D33 0.01219 0.00293 0.000001000.00000 80 D34 0.01339 0.00650 0.000001000.00000 81 D35 -0.17545 -0.14818 0.000001000.00000 82 D36 -0.17426 -0.14462 0.000001000.00000 83 D37 -0.06078 -0.06046 0.000001000.00000 84 D38 -0.00521 0.01702 0.000001000.00000 85 D39 -0.16172 -0.12207 0.000001000.00000 86 D40 -0.05855 -0.06709 0.000001000.00000 87 D41 -0.00298 0.01038 0.000001000.00000 88 D42 -0.15949 -0.12870 0.000001000.00000 RFO step: Lambda0=9.915873994D-06 Lambda=-1.21194636D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.05784892 RMS(Int)= 0.00205670 Iteration 2 RMS(Cart)= 0.00294195 RMS(Int)= 0.00051717 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00051715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60706 -0.00232 0.00000 -0.00001 -0.00008 2.60698 R2 4.31086 -0.00187 0.00000 -0.16794 -0.16790 4.14296 R3 2.02658 -0.00022 0.00000 0.00041 0.00041 2.02699 R4 2.02969 -0.00030 0.00000 -0.00016 -0.00016 2.02953 R5 2.59637 -0.00275 0.00000 0.00219 0.00211 2.59848 R6 2.03657 -0.00191 0.00000 -0.00004 -0.00004 2.03654 R7 4.36487 -0.00011 0.00000 -0.18992 -0.18996 4.17491 R8 2.02711 -0.00022 0.00000 -0.00017 -0.00017 2.02694 R9 2.03029 -0.00035 0.00000 -0.00104 -0.00104 2.02925 R10 2.59346 -0.00149 0.00000 0.00481 0.00488 2.59834 R11 2.03041 -0.00026 0.00000 -0.00129 -0.00129 2.02911 R12 2.02725 -0.00008 0.00000 -0.00023 -0.00023 2.02703 R13 2.60552 -0.00201 0.00000 0.00177 0.00185 2.60738 R14 2.03547 -0.00151 0.00000 0.00025 0.00025 2.03573 R15 2.02975 -0.00031 0.00000 -0.00048 -0.00048 2.02927 R16 2.02658 -0.00011 0.00000 0.00054 0.00054 2.02712 A1 1.70283 0.00366 0.00000 0.05388 0.05326 1.75609 A2 2.11147 -0.00085 0.00000 -0.00603 -0.00795 2.10351 A3 2.08597 -0.00001 0.00000 -0.00367 -0.00335 2.08262 A4 1.68756 0.00271 0.00000 0.03161 0.03169 1.71926 A5 1.63401 -0.00396 0.00000 -0.03423 -0.03393 1.60008 A6 2.02937 -0.00006 0.00000 -0.00944 -0.00942 2.01994 A7 2.12290 0.00250 0.00000 -0.00819 -0.00832 2.11458 A8 2.05448 -0.00152 0.00000 -0.00097 -0.00119 2.05329 A9 2.05797 -0.00156 0.00000 -0.00068 -0.00091 2.05706 A10 1.69370 0.00327 0.00000 0.05723 0.05658 1.75028 A11 2.11626 -0.00084 0.00000 -0.00697 -0.00810 2.10816 A12 2.09088 -0.00012 0.00000 -0.00530 -0.00465 2.08623 A13 1.71255 0.00176 0.00000 0.01357 0.01376 1.72631 A14 1.62211 -0.00428 0.00000 -0.04086 -0.04052 1.58160 A15 2.01816 0.00061 0.00000 0.00033 0.00025 2.01841 A16 1.68518 0.00327 0.00000 0.06287 0.06242 1.74760 A17 1.64474 -0.00511 0.00000 -0.05988 -0.05962 1.58511 A18 1.72081 0.00145 0.00000 0.00395 0.00382 1.72463 A19 2.09082 -0.00013 0.00000 -0.00323 -0.00222 2.08860 A20 2.11161 -0.00055 0.00000 -0.00391 -0.00459 2.10702 A21 2.01495 0.00074 0.00000 0.00304 0.00269 2.01764 A22 2.12589 0.00258 0.00000 -0.01032 -0.01100 2.11488 A23 2.05802 -0.00154 0.00000 -0.00055 -0.00072 2.05729 A24 2.05599 -0.00175 0.00000 -0.00177 -0.00193 2.05406 A25 1.69590 0.00356 0.00000 0.05756 0.05715 1.75305 A26 1.64746 -0.00453 0.00000 -0.04365 -0.04334 1.60412 A27 1.68677 0.00297 0.00000 0.03238 0.03225 1.71902 A28 2.08827 -0.00001 0.00000 -0.00469 -0.00428 2.08398 A29 2.10833 -0.00077 0.00000 -0.00539 -0.00731 2.10102 A30 2.02838 -0.00001 0.00000 -0.00760 -0.00744 2.02094 D1 1.34273 -0.00670 0.00000 -0.10246 -0.10256 1.24017 D2 -1.46460 -0.00440 0.00000 -0.06910 -0.06908 -1.53368 D3 3.13207 -0.00132 0.00000 -0.03152 -0.03188 3.10019 D4 0.32474 0.00098 0.00000 0.00184 0.00160 0.32634 D5 -0.37704 -0.00422 0.00000 -0.09354 -0.09350 -0.47054 D6 3.09882 -0.00193 0.00000 -0.06018 -0.06002 3.03879 D7 -0.00184 -0.00001 0.00000 0.00119 0.00091 -0.00093 D8 -2.10748 0.00029 0.00000 0.00491 0.00563 -2.10186 D9 2.13251 0.00063 0.00000 0.01534 0.01669 2.14920 D10 -2.14113 -0.00058 0.00000 -0.01200 -0.01356 -2.15469 D11 2.03641 -0.00028 0.00000 -0.00828 -0.00884 2.02757 D12 -0.00679 0.00006 0.00000 0.00215 0.00223 -0.00456 D13 2.09998 -0.00022 0.00000 -0.00094 -0.00189 2.09809 D14 -0.00566 0.00007 0.00000 0.00279 0.00283 -0.00283 D15 -2.04886 0.00042 0.00000 0.01322 0.01389 -2.03496 D16 -1.33572 0.00693 0.00000 0.10018 0.10030 -1.23542 D17 3.13277 0.00290 0.00000 0.04825 0.04856 -3.10186 D18 0.36574 0.00384 0.00000 0.08533 0.08529 0.45104 D19 1.47097 0.00464 0.00000 0.06670 0.06670 1.53766 D20 -0.34373 0.00061 0.00000 0.01477 0.01495 -0.32877 D21 -3.11075 0.00155 0.00000 0.05185 0.05169 -3.05906 D22 -0.00231 0.00011 0.00000 -0.00040 -0.00016 -0.00247 D23 2.10373 -0.00042 0.00000 -0.00462 -0.00554 2.09819 D24 -2.14529 -0.00048 0.00000 -0.01321 -0.01381 -2.15909 D25 2.14569 0.00048 0.00000 0.00998 0.01103 2.15672 D26 -2.03145 -0.00005 0.00000 0.00576 0.00565 -2.02580 D27 0.00271 -0.00011 0.00000 -0.00283 -0.00261 0.00010 D28 -2.10566 0.00054 0.00000 0.00450 0.00539 -2.10027 D29 0.00038 0.00001 0.00000 0.00028 0.00001 0.00039 D30 2.03455 -0.00005 0.00000 -0.00831 -0.00826 2.02629 D31 1.35102 -0.00745 0.00000 -0.10874 -0.10876 1.24227 D32 -1.47173 -0.00456 0.00000 -0.06326 -0.06325 -1.53498 D33 -0.37183 -0.00340 0.00000 -0.07553 -0.07549 -0.44732 D34 3.08860 -0.00051 0.00000 -0.03005 -0.02999 3.05862 D35 -3.11440 -0.00374 0.00000 -0.06431 -0.06437 3.10442 D36 0.34604 -0.00086 0.00000 -0.01883 -0.01886 0.32718 D37 -1.35480 0.00735 0.00000 0.11130 0.11128 -1.24352 D38 0.37710 0.00417 0.00000 0.09351 0.09342 0.47052 D39 -3.13792 0.00174 0.00000 0.03742 0.03761 -3.10031 D40 1.46831 0.00451 0.00000 0.06609 0.06607 1.53438 D41 -3.08298 0.00133 0.00000 0.04829 0.04821 -3.03477 D42 -0.31481 -0.00110 0.00000 -0.00779 -0.00760 -0.32242 Item Value Threshold Converged? Maximum Force 0.007446 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.192382 0.001800 NO RMS Displacement 0.057684 0.001200 NO Predicted change in Energy=-6.754510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.275031 -3.248239 0.530076 2 6 0 -4.124569 -2.163405 0.462314 3 6 0 -3.824390 -1.072440 -0.319009 4 6 0 -2.150735 -0.208729 0.835871 5 6 0 -2.083955 -1.107753 1.874076 6 6 0 -1.616054 -2.390968 1.678690 7 1 0 -3.500562 -4.077523 1.171924 8 1 0 -4.827837 -2.027954 1.267597 9 1 0 -2.701235 -0.926153 2.738066 10 1 0 -0.919532 -2.582905 0.884234 11 1 0 -1.604778 -3.093581 2.489185 12 1 0 -2.629810 -3.463775 -0.300985 13 1 0 -4.471156 -0.217003 -0.339292 14 1 0 -3.186859 -1.193470 -1.174591 15 1 0 -1.492951 -0.318817 -0.005651 16 1 0 -2.547332 0.776166 0.988466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379554 0.000000 3 C 2.399342 1.375055 0.000000 4 C 3.255176 2.802913 2.209269 0.000000 5 C 2.794043 2.696587 2.799998 1.374981 0.000000 6 C 2.192358 2.797142 3.256696 2.399665 1.379764 7 H 1.072635 2.134661 3.370203 4.111269 3.364421 8 H 2.108136 1.077689 2.106473 3.265400 2.956937 9 H 3.255233 2.955626 3.260152 2.106203 1.077261 10 H 2.473150 3.259794 3.488194 2.674866 2.124086 11 H 2.579102 3.364934 4.110674 3.369552 2.133420 12 H 1.073979 2.123180 2.673169 3.480989 3.252644 13 H 3.372670 2.133348 1.072608 2.601044 3.375080 14 H 2.671281 2.121210 1.073832 2.466825 3.243165 15 H 3.470494 3.247601 2.470173 1.073760 2.122518 16 H 4.115277 3.377217 2.599560 1.072657 2.132645 6 7 8 9 10 6 C 0.000000 7 H 2.579274 0.000000 8 H 3.258271 2.443674 0.000000 9 H 2.108454 3.608719 2.810459 0.000000 10 H 1.073845 2.996392 3.966079 3.058755 0.000000 11 H 1.072704 2.509445 3.607761 2.441700 1.818302 12 H 2.469359 1.817789 3.058325 3.959856 2.259586 13 H 4.117035 4.257868 2.447214 3.620172 4.439430 14 H 3.470251 3.731261 3.058342 3.951731 3.363043 15 H 2.673195 4.420980 3.957749 3.058888 2.499359 16 H 3.372599 4.949809 3.625149 2.445952 3.734160 11 12 13 14 15 11 H 0.000000 12 H 2.995461 0.000000 13 H 4.948848 3.732767 0.000000 14 H 4.420029 2.495552 1.816764 0.000000 15 H 3.733099 3.357147 2.998564 2.236239 0.000000 16 H 4.256231 4.432448 2.539768 2.994541 1.816309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092807 1.202205 0.190986 2 6 0 -1.349751 0.002048 -0.438913 3 6 0 -1.106944 -1.197094 0.188685 4 6 0 1.102320 -1.201456 0.189773 5 6 0 1.346828 -0.004314 -0.440815 6 6 0 1.099546 1.198208 0.188899 7 1 0 -1.250260 2.131163 -0.321646 8 1 0 -1.408074 0.004547 -1.515020 9 1 0 1.402372 -0.003873 -1.516643 10 1 0 1.136443 1.249350 1.260891 11 1 0 1.259167 2.124333 -0.328312 12 1 0 -1.123142 1.250445 1.263452 13 1 0 -1.274664 -2.126634 -0.319560 14 1 0 -1.119164 -1.245103 1.261374 15 1 0 1.117069 -1.249933 1.262336 16 1 0 1.265099 -2.131883 -0.318559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336415 3.7412560 2.3964034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9319231893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000002 0.000998 0.003510 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599843438 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005699884 0.003369709 0.007679004 2 6 -0.001968553 -0.002598339 -0.007677682 3 6 0.001613171 0.002525953 0.004845340 4 6 -0.006099747 -0.000892865 0.000202045 5 6 0.008949678 0.002484156 -0.001322313 6 6 -0.009516911 -0.003871750 -0.001841628 7 1 -0.000908353 -0.000677633 -0.000886461 8 1 -0.002175667 -0.001728008 -0.003650609 9 1 0.003962708 0.001535257 0.000920462 10 1 0.001748816 0.000526388 0.001636096 11 1 0.001368687 0.000312013 0.000473450 12 1 -0.002000260 -0.001460140 -0.000899797 13 1 -0.000490618 -0.000147267 -0.000100140 14 1 -0.002330713 -0.000781193 -0.001341746 15 1 0.001895022 0.001152413 0.001585614 16 1 0.000252857 0.000251306 0.000378366 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516911 RMS 0.003268701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003866619 RMS 0.001536644 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 --- -0.22538 0.00581 0.01490 0.01619 0.02006 Eigenvalues --- 0.02349 0.03928 0.05088 0.05152 0.05981 Eigenvalues --- 0.06189 0.06387 0.06515 0.06749 0.06779 Eigenvalues --- 0.07979 0.08101 0.08138 0.08207 0.08634 Eigenvalues --- 0.09262 0.09423 0.14917 0.15002 0.15095 Eigenvalues --- 0.15972 0.18778 0.31372 0.34435 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34454 0.34454 Eigenvalues --- 0.34480 0.34619 0.37641 0.39007 0.39534 Eigenvalues --- 0.41702 0.508061000.000001000.000001000.00000 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 R1 R13 1 0.58150 -0.56555 -0.17708 0.17271 0.16594 R10 D35 D36 D17 D20 1 -0.16555 -0.14865 -0.14427 0.13749 0.13660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.17271 0.00258 -0.22538 2 R2 -0.57987 -0.56555 0.00005 0.00581 3 R3 0.00463 -0.00465 0.00198 0.01490 4 R4 0.00350 -0.00440 -0.00804 0.01619 5 R5 -0.05236 -0.17708 -0.00153 0.02006 6 R6 0.00007 0.02446 -0.00347 0.02349 7 R7 0.58250 0.58150 0.00002 0.03928 8 R8 -0.00443 -0.00553 -0.00010 0.05088 9 R9 -0.00331 -0.00200 0.00011 0.05152 10 R10 -0.05294 -0.16555 0.00001 0.05981 11 R11 -0.00331 -0.00213 0.00007 0.06189 12 R12 -0.00443 -0.00615 0.00053 0.06387 13 R13 0.05268 0.16594 0.00035 0.06515 14 R14 0.00007 0.01838 0.00018 0.06749 15 R15 0.00350 -0.00420 -0.00047 0.06779 16 R16 0.00463 -0.00476 -0.00014 0.07979 17 A1 0.10839 0.10668 -0.00027 0.08101 18 A2 -0.04295 -0.03186 0.00030 0.08138 19 A3 -0.01771 -0.02075 0.00003 0.08207 20 A4 0.04851 0.01232 0.00004 0.08634 21 A5 0.00972 0.01975 0.00122 0.09262 22 A6 -0.00929 -0.00585 0.00076 0.09423 23 A7 0.00066 -0.04483 0.00068 0.14917 24 A8 -0.00910 0.02718 0.00003 0.15002 25 A9 0.00880 0.01534 -0.00057 0.15095 26 A10 -0.11129 -0.08677 -0.00264 0.15972 27 A11 0.02928 0.02132 0.00016 0.18778 28 A12 0.00161 0.01375 0.00449 0.31372 29 A13 -0.03041 -0.02718 -0.00012 0.34435 30 A14 0.00993 0.00660 0.00002 0.34447 31 A15 0.02304 0.00881 -0.00005 0.34447 32 A16 -0.11000 -0.09569 -0.00011 0.34450 33 A17 -0.00740 -0.00128 -0.00009 0.34453 34 A18 -0.04723 -0.03532 0.00010 0.34454 35 A19 0.01558 0.02206 0.00030 0.34454 36 A20 0.04213 0.02949 0.00016 0.34480 37 A21 0.00835 0.00183 -0.00003 0.34619 38 A22 -0.00041 -0.04415 0.00250 0.37641 39 A23 0.00933 0.01120 -0.00303 0.39007 40 A24 -0.00872 0.02942 0.00391 0.39534 41 A25 0.10947 0.11094 0.00161 0.41702 42 A26 -0.00808 0.01179 -0.00733 0.50806 43 A27 0.03154 -0.00009 0.000001000.00000 44 A28 -0.00375 -0.01937 0.000001000.00000 45 A29 -0.02894 -0.02533 0.000001000.00000 46 A30 -0.02403 -0.00745 0.000001000.00000 47 D1 0.06050 0.05402 0.000001000.00000 48 D2 0.05766 0.05727 0.000001000.00000 49 D3 0.17640 0.12879 0.000001000.00000 50 D4 0.17356 0.13204 0.000001000.00000 51 D5 -0.01055 -0.02702 0.000001000.00000 52 D6 -0.01339 -0.02377 0.000001000.00000 53 D7 0.00021 -0.00203 0.000001000.00000 54 D8 -0.01012 -0.00116 0.000001000.00000 55 D9 0.01230 0.00427 0.000001000.00000 56 D10 -0.00269 -0.00449 0.000001000.00000 57 D11 -0.01301 -0.00362 0.000001000.00000 58 D12 0.00940 0.00181 0.000001000.00000 59 D13 -0.00018 -0.00344 0.000001000.00000 60 D14 -0.01050 -0.00257 0.000001000.00000 61 D15 0.01191 0.00286 0.000001000.00000 62 D16 0.05637 0.05335 0.000001000.00000 63 D17 0.15812 0.13749 0.000001000.00000 64 D18 0.00264 0.01322 0.000001000.00000 65 D19 0.05558 0.05246 0.000001000.00000 66 D20 0.15733 0.13660 0.000001000.00000 67 D21 0.00185 0.01233 0.000001000.00000 68 D22 -0.00010 -0.00149 0.000001000.00000 69 D23 0.00091 0.00919 0.000001000.00000 70 D24 0.00373 0.00759 0.000001000.00000 71 D25 -0.01325 -0.01447 0.000001000.00000 72 D26 -0.01224 -0.00378 0.000001000.00000 73 D27 -0.00943 -0.00539 0.000001000.00000 74 D28 0.00925 -0.00674 0.000001000.00000 75 D29 0.01025 0.00395 0.000001000.00000 76 D30 0.01307 0.00234 0.000001000.00000 77 D31 -0.05746 -0.05185 0.000001000.00000 78 D32 -0.05636 -0.04748 0.000001000.00000 79 D33 0.01284 0.00112 0.000001000.00000 80 D34 0.01395 0.00550 0.000001000.00000 81 D35 -0.17382 -0.14865 0.000001000.00000 82 D36 -0.17271 -0.14427 0.000001000.00000 83 D37 -0.05990 -0.05449 0.000001000.00000 84 D38 -0.00518 0.02035 0.000001000.00000 85 D39 -0.16050 -0.11896 0.000001000.00000 86 D40 -0.05738 -0.06248 0.000001000.00000 87 D41 -0.00267 0.01236 0.000001000.00000 88 D42 -0.15798 -0.12694 0.000001000.00000 RFO step: Lambda0=2.946433002D-05 Lambda=-4.23580166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04038802 RMS(Int)= 0.00155211 Iteration 2 RMS(Cart)= 0.00208936 RMS(Int)= 0.00056236 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00056236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60698 0.00100 0.00000 0.00615 0.00610 2.61308 R2 4.14296 0.00026 0.00000 -0.12613 -0.12608 4.01688 R3 2.02699 0.00018 0.00000 0.00186 0.00186 2.02885 R4 2.02953 -0.00021 0.00000 -0.00036 -0.00036 2.02917 R5 2.59848 -0.00036 0.00000 0.01307 0.01300 2.61148 R6 2.03654 -0.00153 0.00000 0.00002 0.00002 2.03656 R7 4.17491 0.00333 0.00000 -0.15621 -0.15626 4.01865 R8 2.02694 0.00018 0.00000 0.00143 0.00143 2.02837 R9 2.02925 -0.00023 0.00000 -0.00109 -0.00109 2.02816 R10 2.59834 -0.00050 0.00000 0.01091 0.01095 2.60929 R11 2.02911 -0.00020 0.00000 -0.00131 -0.00131 2.02781 R12 2.02703 0.00019 0.00000 0.00112 0.00112 2.02814 R13 2.60738 0.00074 0.00000 0.00549 0.00556 2.61294 R14 2.03573 -0.00127 0.00000 -0.00005 -0.00005 2.03568 R15 2.02927 -0.00017 0.00000 -0.00034 -0.00034 2.02894 R16 2.02712 0.00017 0.00000 0.00161 0.00161 2.02873 A1 1.75609 0.00154 0.00000 0.04161 0.04092 1.79701 A2 2.10351 -0.00058 0.00000 -0.00796 -0.00979 2.09372 A3 2.08262 -0.00032 0.00000 -0.00942 -0.01013 2.07249 A4 1.71926 0.00195 0.00000 0.03410 0.03430 1.75356 A5 1.60008 -0.00088 0.00000 0.00084 0.00122 1.60130 A6 2.01994 -0.00021 0.00000 -0.01518 -0.01596 2.00398 A7 2.11458 0.00232 0.00000 -0.00463 -0.00490 2.10968 A8 2.05329 -0.00119 0.00000 -0.00095 -0.00095 2.05234 A9 2.05706 -0.00140 0.00000 -0.00084 -0.00082 2.05624 A10 1.75028 0.00110 0.00000 0.04700 0.04625 1.79654 A11 2.10816 -0.00047 0.00000 -0.00898 -0.01079 2.09736 A12 2.08623 -0.00036 0.00000 -0.01220 -0.01309 2.07313 A13 1.72631 0.00174 0.00000 0.02775 0.02809 1.75440 A14 1.58160 -0.00075 0.00000 0.00379 0.00426 1.58586 A15 2.01841 -0.00001 0.00000 -0.01081 -0.01168 2.00672 A16 1.74760 0.00117 0.00000 0.05193 0.05130 1.79890 A17 1.58511 -0.00087 0.00000 -0.00627 -0.00575 1.57936 A18 1.72463 0.00179 0.00000 0.02500 0.02512 1.74975 A19 2.08860 -0.00052 0.00000 -0.01289 -0.01356 2.07503 A20 2.10702 -0.00039 0.00000 -0.00703 -0.00875 2.09827 A21 2.01764 0.00006 0.00000 -0.00908 -0.00967 2.00798 A22 2.11488 0.00245 0.00000 -0.00748 -0.00794 2.10694 A23 2.05729 -0.00144 0.00000 -0.00074 -0.00069 2.05660 A24 2.05406 -0.00131 0.00000 -0.00009 -0.00006 2.05400 A25 1.75305 0.00173 0.00000 0.04618 0.04562 1.79866 A26 1.60412 -0.00109 0.00000 -0.00572 -0.00529 1.59884 A27 1.71902 0.00191 0.00000 0.03494 0.03493 1.75396 A28 2.08398 -0.00039 0.00000 -0.01067 -0.01134 2.07264 A29 2.10102 -0.00046 0.00000 -0.00640 -0.00837 2.09265 A30 2.02094 -0.00024 0.00000 -0.01520 -0.01585 2.00509 D1 1.24017 -0.00343 0.00000 -0.08764 -0.08780 1.15237 D2 -1.53368 -0.00232 0.00000 -0.06801 -0.06802 -1.60170 D3 3.10019 -0.00024 0.00000 -0.02112 -0.02166 3.07853 D4 0.32634 0.00087 0.00000 -0.00150 -0.00187 0.32447 D5 -0.47054 -0.00323 0.00000 -0.11080 -0.11054 -0.58108 D6 3.03879 -0.00212 0.00000 -0.09118 -0.09075 2.94804 D7 -0.00093 -0.00008 0.00000 0.00148 0.00130 0.00037 D8 -2.10186 0.00033 0.00000 0.00700 0.00725 -2.09461 D9 2.14920 0.00056 0.00000 0.01961 0.02044 2.16964 D10 -2.15469 -0.00055 0.00000 -0.01368 -0.01459 -2.16927 D11 2.02757 -0.00015 0.00000 -0.00817 -0.00864 2.01893 D12 -0.00456 0.00008 0.00000 0.00445 0.00455 -0.00001 D13 2.09809 -0.00039 0.00000 -0.00204 -0.00248 2.09561 D14 -0.00283 0.00001 0.00000 0.00347 0.00347 0.00063 D15 -2.03496 0.00025 0.00000 0.01609 0.01666 -2.01830 D16 -1.23542 0.00366 0.00000 0.08374 0.08402 -1.15140 D17 -3.10186 0.00097 0.00000 0.02130 0.02190 -3.07996 D18 0.45104 0.00334 0.00000 0.11296 0.11265 0.56368 D19 1.53766 0.00259 0.00000 0.06405 0.06416 1.60183 D20 -0.32877 -0.00010 0.00000 0.00161 0.00204 -0.32673 D21 -3.05906 0.00227 0.00000 0.09328 0.09279 -2.96627 D22 -0.00247 0.00010 0.00000 0.00001 0.00019 -0.00228 D23 2.09819 -0.00048 0.00000 -0.00823 -0.00840 2.08980 D24 -2.15909 -0.00042 0.00000 -0.01629 -0.01699 -2.17608 D25 2.15672 0.00049 0.00000 0.01397 0.01479 2.17151 D26 -2.02580 -0.00008 0.00000 0.00573 0.00620 -2.01960 D27 0.00010 -0.00002 0.00000 -0.00233 -0.00239 -0.00229 D28 -2.10027 0.00050 0.00000 0.00613 0.00645 -2.09382 D29 0.00039 -0.00008 0.00000 -0.00212 -0.00213 -0.00174 D30 2.02629 -0.00001 0.00000 -0.01017 -0.01073 2.01557 D31 1.24227 -0.00387 0.00000 -0.08927 -0.08947 1.15280 D32 -1.53498 -0.00265 0.00000 -0.06371 -0.06382 -1.59880 D33 -0.44732 -0.00340 0.00000 -0.10959 -0.10926 -0.55658 D34 3.05862 -0.00219 0.00000 -0.08402 -0.08361 2.97501 D35 3.10442 -0.00104 0.00000 -0.02635 -0.02677 3.07766 D36 0.32718 0.00018 0.00000 -0.00078 -0.00112 0.32606 D37 -1.24352 0.00358 0.00000 0.09145 0.09156 -1.15195 D38 0.47052 0.00322 0.00000 0.10938 0.10909 0.57961 D39 -3.10031 0.00028 0.00000 0.02061 0.02103 -3.07928 D40 1.53438 0.00234 0.00000 0.06581 0.06583 1.60021 D41 -3.03477 0.00198 0.00000 0.08374 0.08335 -2.95142 D42 -0.32242 -0.00096 0.00000 -0.00503 -0.00470 -0.32712 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.182953 0.001800 NO RMS Displacement 0.040247 0.001200 NO Predicted change in Energy=-2.484898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253288 -3.235957 0.553581 2 6 0 -4.132570 -2.175070 0.437498 3 6 0 -3.796218 -1.051999 -0.294161 4 6 0 -2.186839 -0.221906 0.820816 5 6 0 -2.054654 -1.099303 1.878761 6 6 0 -1.646098 -2.403359 1.668062 7 1 0 -3.505437 -4.076079 1.172673 8 1 0 -4.894815 -2.073626 1.192570 9 1 0 -2.604420 -0.886532 2.780384 10 1 0 -0.951516 -2.605177 0.874597 11 1 0 -1.602861 -3.090355 2.491888 12 1 0 -2.606073 -3.463015 -0.272602 13 1 0 -4.463400 -0.211956 -0.330312 14 1 0 -3.163549 -1.165562 -1.153646 15 1 0 -1.534568 -0.327273 -0.024712 16 1 0 -2.560479 0.770621 0.985573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382785 0.000000 3 C 2.404810 1.381936 0.000000 4 C 3.208307 2.783461 2.126577 0.000000 5 C 2.785339 2.748135 2.785116 1.380778 0.000000 6 C 2.125640 2.783693 3.209284 2.401867 1.382706 7 H 1.073619 2.132513 3.373605 4.088662 3.385930 8 H 2.110434 1.077702 2.112110 3.301546 3.080045 9 H 3.301436 3.079722 3.301604 2.110926 1.077236 10 H 2.408130 3.239622 3.445386 2.684939 2.119650 11 H 2.549930 3.384922 4.089961 3.370685 2.131744 12 H 1.073788 2.119726 2.688848 3.446173 3.243387 13 H 3.374940 2.133729 1.073365 2.551064 3.386657 14 H 2.684997 2.118926 1.073257 2.396446 3.229478 15 H 3.427661 3.221430 2.390165 1.073069 2.118899 16 H 4.088920 3.383630 2.546903 1.073248 2.133134 6 7 8 9 10 6 C 0.000000 7 H 2.549615 0.000000 8 H 3.299845 2.437331 0.000000 9 H 2.111020 3.683717 3.029234 0.000000 10 H 1.073667 2.962248 3.991649 3.052516 0.000000 11 H 1.073556 2.516302 3.682245 2.437865 1.809773 12 H 2.410518 1.809288 3.052126 3.994871 2.188495 13 H 4.090591 4.255362 2.443585 3.686094 4.417312 14 H 3.434652 3.741624 3.053947 3.983350 3.328566 15 H 2.681055 4.401318 3.977787 3.053837 2.517450 16 H 3.372838 4.941503 3.685338 2.443243 3.741269 11 12 13 14 15 11 H 0.000000 12 H 2.964408 0.000000 13 H 4.942943 3.744647 0.000000 14 H 4.408004 2.522956 1.810208 0.000000 15 H 3.737990 3.323018 2.946989 2.151929 0.000000 16 H 4.253605 4.416872 2.513587 2.947670 1.810674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058980 1.205478 0.182430 2 6 0 -1.373306 0.003872 -0.425384 3 6 0 -1.067002 -1.199319 0.181457 4 6 0 1.059570 -1.203875 0.182987 5 6 0 1.374814 -0.005065 -0.425308 6 6 0 1.066646 1.197982 0.182627 7 1 0 -1.250798 2.130610 -0.327466 8 1 0 -1.513907 0.006732 -1.493871 9 1 0 1.515305 -0.004612 -1.493344 10 1 0 1.096863 1.257835 1.254198 11 1 0 1.265488 2.121610 -0.327173 12 1 0 -1.091616 1.266234 1.254001 13 1 0 -1.264589 -2.124728 -0.325187 14 1 0 -1.084058 -1.256710 1.253043 15 1 0 1.067869 -1.259449 1.254584 16 1 0 1.248986 -2.131959 -0.321634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468195 3.8142515 2.4150940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6383178057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000655 0.000480 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602318973 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357533 0.000782736 0.002036349 2 6 0.000148134 -0.000297948 -0.003352634 3 6 -0.001944342 -0.001321132 0.002226591 4 6 -0.001591220 0.000164184 0.001886320 5 6 0.002985540 0.000452214 -0.001707383 6 6 -0.002107267 -0.000353624 0.001211825 7 1 -0.000578445 -0.000165114 -0.000237090 8 1 -0.000157388 -0.000423344 -0.001911648 9 1 0.001848542 0.000609094 -0.000195724 10 1 0.001217502 0.000222357 0.000560783 11 1 0.000412807 0.000128409 0.000336897 12 1 -0.000622605 -0.000676799 -0.000703230 13 1 -0.000604005 -0.000212867 -0.000082992 14 1 -0.001436694 -0.000592176 -0.001562546 15 1 0.002268542 0.001279543 0.000941218 16 1 0.000518432 0.000404467 0.000553266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352634 RMS 0.001259770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004758957 RMS 0.000937672 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 --- -0.22502 0.00579 0.01405 0.01666 0.02003 Eigenvalues --- 0.02374 0.04061 0.04886 0.05192 0.06146 Eigenvalues --- 0.06243 0.06359 0.06491 0.06544 0.06886 Eigenvalues --- 0.07874 0.08162 0.08194 0.08296 0.08649 Eigenvalues --- 0.09582 0.09823 0.14831 0.14864 0.15719 Eigenvalues --- 0.16174 0.19123 0.31133 0.34437 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34454 0.34455 Eigenvalues --- 0.34480 0.34619 0.37607 0.38932 0.39484 Eigenvalues --- 0.41660 0.505161000.000001000.000001000.00000 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 R1 R13 1 0.57804 -0.57446 -0.17600 0.17222 0.16562 R10 D35 D36 D17 D20 1 -0.16446 -0.14714 -0.14260 0.13566 0.13471 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05274 0.17222 0.00166 -0.22502 2 R2 -0.58249 -0.57446 0.00003 0.00579 3 R3 0.00455 -0.00461 0.00012 0.01405 4 R4 0.00342 -0.00443 -0.00195 0.01666 5 R5 -0.05223 -0.17600 -0.00033 0.02003 6 R6 0.00001 0.02460 -0.00064 0.02374 7 R7 0.58282 0.57804 -0.00003 0.04061 8 R8 -0.00453 -0.00552 0.00053 0.04886 9 R9 -0.00340 -0.00207 0.00000 0.05192 10 R10 -0.05272 -0.16446 -0.00126 0.06146 11 R11 -0.00340 -0.00221 -0.00021 0.06243 12 R12 -0.00453 -0.00615 -0.00017 0.06359 13 R13 0.05229 0.16562 0.00111 0.06491 14 R14 0.00001 0.01849 -0.00008 0.06544 15 R15 0.00342 -0.00423 0.00256 0.06886 16 R16 0.00455 -0.00474 0.00000 0.07874 17 A1 0.10919 0.10776 -0.00089 0.08162 18 A2 -0.05049 -0.03811 0.00085 0.08194 19 A3 -0.02185 -0.02442 0.00022 0.08296 20 A4 0.04982 0.01488 0.00000 0.08649 21 A5 0.00931 0.01935 0.00170 0.09582 22 A6 -0.01263 -0.00943 0.00055 0.09823 23 A7 0.00046 -0.04324 -0.00002 0.14831 24 A8 -0.00835 0.02665 -0.00011 0.14864 25 A9 0.00797 0.01406 -0.00011 0.15719 26 A10 -0.11047 -0.08194 -0.00092 0.16174 27 A11 0.03560 0.02471 0.00018 0.19123 28 A12 0.00540 0.01619 0.00275 0.31133 29 A13 -0.03158 -0.02854 0.00079 0.34437 30 A14 0.00911 0.00611 0.00000 0.34447 31 A15 0.02543 0.01119 0.00006 0.34447 32 A16 -0.10940 -0.09085 0.00018 0.34450 33 A17 -0.00896 -0.00291 0.00004 0.34453 34 A18 -0.04912 -0.03755 -0.00004 0.34454 35 A19 0.01967 0.02490 -0.00037 0.34455 36 A20 0.04969 0.03408 0.00033 0.34480 37 A21 0.01113 0.00454 0.00003 0.34619 38 A22 -0.00051 -0.04256 0.00060 0.37607 39 A23 0.00837 0.00974 0.00216 0.38932 40 A24 -0.00789 0.02883 0.00234 0.39484 41 A25 0.11031 0.11235 0.00093 0.41660 42 A26 -0.00903 0.01112 -0.00592 0.50516 43 A27 0.03204 0.00206 0.000001000.00000 44 A28 -0.00664 -0.02244 0.000001000.00000 45 A29 -0.03590 -0.03130 0.000001000.00000 46 A30 -0.02602 -0.01046 0.000001000.00000 47 D1 0.05758 0.04915 0.000001000.00000 48 D2 0.05565 0.05275 0.000001000.00000 49 D3 0.17274 0.12559 0.000001000.00000 50 D4 0.17082 0.12919 0.000001000.00000 51 D5 -0.01121 -0.02985 0.000001000.00000 52 D6 -0.01314 -0.02625 0.000001000.00000 53 D7 0.00011 -0.00207 0.000001000.00000 54 D8 -0.00878 -0.00060 0.000001000.00000 55 D9 0.01600 0.00743 0.000001000.00000 56 D10 -0.00637 -0.00743 0.000001000.00000 57 D11 -0.01526 -0.00595 0.000001000.00000 58 D12 0.00952 0.00208 0.000001000.00000 59 D13 -0.00159 -0.00384 0.000001000.00000 60 D14 -0.01048 -0.00237 0.000001000.00000 61 D15 0.01430 0.00566 0.000001000.00000 62 D16 0.05641 0.05365 0.000001000.00000 63 D17 0.15733 0.13566 0.000001000.00000 64 D18 0.00386 0.01771 0.000001000.00000 65 D19 0.05484 0.05270 0.000001000.00000 66 D20 0.15575 0.13471 0.000001000.00000 67 D21 0.00228 0.01676 0.000001000.00000 68 D22 -0.00021 -0.00171 0.000001000.00000 69 D23 0.00207 0.01030 0.000001000.00000 70 D24 0.00688 0.01072 0.000001000.00000 71 D25 -0.01643 -0.01768 0.000001000.00000 72 D26 -0.01415 -0.00568 0.000001000.00000 73 D27 -0.00934 -0.00525 0.000001000.00000 74 D28 0.00817 -0.00795 0.000001000.00000 75 D29 0.01045 0.00405 0.000001000.00000 76 D30 0.01526 0.00448 0.000001000.00000 77 D31 -0.05722 -0.05189 0.000001000.00000 78 D32 -0.05544 -0.04735 0.000001000.00000 79 D33 0.01175 -0.00264 0.000001000.00000 80 D34 0.01353 0.00190 0.000001000.00000 81 D35 -0.17278 -0.14714 0.000001000.00000 82 D36 -0.17100 -0.14260 0.000001000.00000 83 D37 -0.05684 -0.04925 0.000001000.00000 84 D38 -0.00424 0.02334 0.000001000.00000 85 D39 -0.15730 -0.11600 0.000001000.00000 86 D40 -0.05511 -0.05789 0.000001000.00000 87 D41 -0.00251 0.01471 0.000001000.00000 88 D42 -0.15557 -0.12464 0.000001000.00000 RFO step: Lambda0=1.223237839D-05 Lambda=-5.72934450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091303 RMS(Int)= 0.00015309 Iteration 2 RMS(Cart)= 0.00013167 RMS(Int)= 0.00010166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 -0.00021 0.00000 -0.00075 -0.00075 2.61233 R2 4.01688 0.00246 0.00000 -0.00565 -0.00564 4.01123 R3 2.02885 0.00013 0.00000 0.00078 0.00078 2.02963 R4 2.02917 0.00031 0.00000 0.00133 0.00133 2.03049 R5 2.61148 -0.00169 0.00000 0.00195 0.00195 2.61343 R6 2.03656 -0.00127 0.00000 -0.00079 -0.00079 2.03577 R7 4.01865 0.00476 0.00000 -0.01800 -0.01801 4.00064 R8 2.02837 0.00021 0.00000 0.00100 0.00100 2.02937 R9 2.02816 0.00047 0.00000 0.00171 0.00171 2.02987 R10 2.60929 -0.00070 0.00000 0.00439 0.00438 2.61368 R11 2.02781 0.00051 0.00000 0.00182 0.00182 2.02963 R12 2.02814 0.00028 0.00000 0.00114 0.00114 2.02929 R13 2.61294 0.00000 0.00000 0.00004 0.00004 2.61298 R14 2.03568 -0.00099 0.00000 -0.00051 -0.00051 2.03517 R15 2.02894 0.00033 0.00000 0.00140 0.00140 2.03033 R16 2.02873 0.00019 0.00000 0.00094 0.00094 2.02967 A1 1.79701 0.00034 0.00000 0.00709 0.00706 1.80407 A2 2.09372 -0.00043 0.00000 -0.00557 -0.00565 2.08808 A3 2.07249 -0.00009 0.00000 -0.00183 -0.00194 2.07055 A4 1.75356 0.00070 0.00000 0.00663 0.00667 1.76023 A5 1.60130 0.00005 0.00000 0.01041 0.01042 1.61172 A6 2.00398 -0.00002 0.00000 -0.00452 -0.00464 1.99934 A7 2.10968 0.00184 0.00000 0.00036 0.00033 2.11000 A8 2.05234 -0.00074 0.00000 0.00013 0.00013 2.05248 A9 2.05624 -0.00115 0.00000 -0.00218 -0.00218 2.05406 A10 1.79654 0.00012 0.00000 0.00951 0.00948 1.80602 A11 2.09736 -0.00046 0.00000 -0.00853 -0.00873 2.08863 A12 2.07313 -0.00021 0.00000 -0.00468 -0.00503 2.06811 A13 1.75440 0.00090 0.00000 0.00918 0.00926 1.76366 A14 1.58586 0.00058 0.00000 0.02256 0.02257 1.60843 A15 2.00672 -0.00008 0.00000 -0.00640 -0.00676 1.99996 A16 1.79890 -0.00044 0.00000 0.00846 0.00843 1.80733 A17 1.57936 0.00113 0.00000 0.02525 0.02529 1.60465 A18 1.74975 0.00123 0.00000 0.01142 0.01150 1.76125 A19 2.07503 -0.00041 0.00000 -0.00627 -0.00666 2.06837 A20 2.09827 -0.00030 0.00000 -0.00764 -0.00788 2.09039 A21 2.00798 -0.00016 0.00000 -0.00720 -0.00765 2.00032 A22 2.10694 0.00204 0.00000 0.00079 0.00075 2.10769 A23 2.05660 -0.00113 0.00000 -0.00143 -0.00141 2.05519 A24 2.05400 -0.00094 0.00000 -0.00007 -0.00005 2.05394 A25 1.79866 0.00005 0.00000 0.00664 0.00661 1.80527 A26 1.59884 0.00026 0.00000 0.01125 0.01126 1.61010 A27 1.75396 0.00074 0.00000 0.00667 0.00671 1.76066 A28 2.07264 -0.00017 0.00000 -0.00305 -0.00317 2.06947 A29 2.09265 -0.00022 0.00000 -0.00354 -0.00362 2.08903 A30 2.00509 -0.00013 0.00000 -0.00563 -0.00575 1.99934 D1 1.15237 -0.00095 0.00000 -0.01697 -0.01698 1.13539 D2 -1.60170 -0.00052 0.00000 -0.01164 -0.01163 -1.61333 D3 3.07853 -0.00004 0.00000 -0.00633 -0.00637 3.07216 D4 0.32447 0.00039 0.00000 -0.00100 -0.00103 0.32344 D5 -0.58108 -0.00119 0.00000 -0.03293 -0.03291 -0.61399 D6 2.94804 -0.00076 0.00000 -0.02760 -0.02756 2.92048 D7 0.00037 -0.00008 0.00000 0.00034 0.00034 0.00071 D8 -2.09461 0.00002 0.00000 -0.00079 -0.00080 -2.09541 D9 2.16964 0.00000 0.00000 0.00171 0.00170 2.17134 D10 -2.16927 -0.00003 0.00000 0.00105 0.00106 -2.16822 D11 2.01893 0.00007 0.00000 -0.00008 -0.00008 2.01885 D12 -0.00001 0.00006 0.00000 0.00243 0.00242 0.00242 D13 2.09561 -0.00010 0.00000 0.00258 0.00260 2.09821 D14 0.00063 0.00000 0.00000 0.00146 0.00146 0.00209 D15 -2.01830 -0.00002 0.00000 0.00396 0.00396 -2.01434 D16 -1.15140 0.00115 0.00000 0.01524 0.01526 -1.13614 D17 -3.07996 0.00015 0.00000 0.00103 0.00114 -3.07882 D18 0.56368 0.00184 0.00000 0.04606 0.04598 0.60966 D19 1.60183 0.00081 0.00000 0.01040 0.01041 1.61224 D20 -0.32673 -0.00019 0.00000 -0.00381 -0.00371 -0.33045 D21 -2.96627 0.00150 0.00000 0.04122 0.04112 -2.92515 D22 -0.00228 0.00010 0.00000 0.00098 0.00099 -0.00130 D23 2.08980 -0.00009 0.00000 0.00258 0.00262 2.09242 D24 -2.17608 0.00009 0.00000 0.00149 0.00158 -2.17450 D25 2.17151 0.00000 0.00000 -0.00098 -0.00104 2.17046 D26 -2.01960 -0.00018 0.00000 0.00062 0.00059 -2.01900 D27 -0.00229 0.00000 0.00000 -0.00047 -0.00045 -0.00274 D28 -2.09382 0.00014 0.00000 -0.00175 -0.00180 -2.09563 D29 -0.00174 -0.00004 0.00000 -0.00015 -0.00017 -0.00191 D30 2.01557 0.00014 0.00000 -0.00124 -0.00121 2.01436 D31 1.15280 -0.00113 0.00000 -0.01642 -0.01645 1.13635 D32 -1.59880 -0.00080 0.00000 -0.01438 -0.01439 -1.61319 D33 -0.55658 -0.00208 0.00000 -0.04935 -0.04924 -0.60583 D34 2.97501 -0.00175 0.00000 -0.04731 -0.04719 2.92782 D35 3.07766 -0.00004 0.00000 0.00026 0.00014 3.07780 D36 0.32606 0.00029 0.00000 0.00230 0.00219 0.32825 D37 -1.15195 0.00095 0.00000 0.01689 0.01691 -1.13504 D38 0.57961 0.00123 0.00000 0.03318 0.03315 0.61276 D39 -3.07928 0.00009 0.00000 0.00559 0.00563 -3.07365 D40 1.60021 0.00058 0.00000 0.01456 0.01457 1.61477 D41 -2.95142 0.00086 0.00000 0.03085 0.03081 -2.92061 D42 -0.32712 -0.00028 0.00000 0.00325 0.00328 -0.32384 Item Value Threshold Converged? Maximum Force 0.004759 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.042429 0.001800 NO RMS Displacement 0.010938 0.001200 NO Predicted change in Energy=-2.837582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253026 -3.235917 0.555317 2 6 0 -4.135548 -2.179357 0.429496 3 6 0 -3.793175 -1.050214 -0.291900 4 6 0 -2.191794 -0.222321 0.818078 5 6 0 -2.046312 -1.097512 1.879131 6 6 0 -1.647948 -2.404702 1.668179 7 1 0 -3.513873 -4.075201 1.172657 8 1 0 -4.907347 -2.082295 1.174777 9 1 0 -2.581968 -0.878074 2.787304 10 1 0 -0.943050 -2.606700 0.882901 11 1 0 -1.600933 -3.086819 2.496491 12 1 0 -2.612858 -3.473680 -0.274253 13 1 0 -4.470219 -0.217448 -0.328842 14 1 0 -3.180188 -1.167033 -1.166215 15 1 0 -1.520198 -0.310997 -0.015374 16 1 0 -2.558351 0.771721 0.993224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382388 0.000000 3 C 2.405584 1.382966 0.000000 4 C 3.205779 2.785528 2.117045 0.000000 5 C 2.789520 2.763465 2.786960 1.383098 0.000000 6 C 2.122654 2.788059 3.206018 2.404418 1.382730 7 H 1.074034 2.129083 3.372460 4.088803 3.394036 8 H 2.109823 1.077283 2.111329 3.310735 3.106675 9 H 3.315345 3.109053 3.313330 2.111895 1.076967 10 H 2.416447 3.252728 3.453407 2.692365 2.118328 11 H 2.553390 3.394146 4.090087 3.372171 2.129986 12 H 1.074492 2.118755 2.695672 3.455694 3.256412 13 H 3.372603 2.129827 1.073896 2.550818 3.394846 14 H 2.692445 2.117499 1.074162 2.409735 3.250329 15 H 3.447250 3.244800 2.406103 1.074032 2.117676 16 H 4.090904 3.393257 2.548682 1.073852 2.130973 6 7 8 9 10 6 C 0.000000 7 H 2.552996 0.000000 8 H 3.312261 2.431758 0.000000 9 H 2.110788 3.700967 3.075350 0.000000 10 H 1.074405 2.974826 4.009469 3.049746 0.000000 11 H 1.074055 2.527603 3.699780 2.434246 1.807483 12 H 2.418018 1.807541 3.049643 4.013883 2.208827 13 H 4.091135 4.248688 2.435077 3.703010 4.429195 14 H 3.451576 3.746880 3.049758 4.008950 3.358021 15 H 2.689660 4.422148 4.003340 3.050235 2.531847 16 H 3.372545 4.943467 3.700830 2.437438 3.746344 11 12 13 14 15 11 H 0.000000 12 H 2.975008 0.000000 13 H 4.944552 3.749109 0.000000 14 H 4.426628 2.537338 1.807508 0.000000 15 H 3.744485 3.356112 2.968104 2.193809 0.000000 16 H 4.250269 4.430903 2.526174 2.967932 1.807570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059776 1.204074 0.180754 2 6 0 -1.381099 0.001811 -0.421168 3 6 0 -1.060317 -1.201510 0.180258 4 6 0 1.056727 -1.203712 0.181230 5 6 0 1.382363 -0.002111 -0.421325 6 6 0 1.062875 1.200698 0.181269 7 1 0 -1.260428 2.125644 -0.333051 8 1 0 -1.535703 0.003055 -1.487298 9 1 0 1.539644 -0.001735 -1.486745 10 1 0 1.104932 1.265715 1.252881 11 1 0 1.267172 2.122804 -0.330177 12 1 0 -1.103888 1.271473 1.252222 13 1 0 -1.266880 -2.123038 -0.330985 14 1 0 -1.101290 -1.265863 1.251708 15 1 0 1.092519 -1.266102 1.252852 16 1 0 1.259287 -2.127457 -0.327517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478167 3.8034436 2.4075698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4472753753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000001 -0.000880 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602632998 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002325786 -0.000891283 0.000017446 2 6 0.001191115 -0.000497989 -0.000850979 3 6 -0.001962809 -0.000199781 0.000078402 4 6 -0.000075467 0.000922379 0.001467296 5 6 0.001060783 -0.000884059 -0.001652344 6 6 0.000788788 0.000948876 0.002293379 7 1 -0.000093933 -0.000019557 0.000042971 8 1 0.000134341 -0.000226264 -0.001036505 9 1 0.000849525 0.000203401 -0.000332408 10 1 -0.000328074 -0.000280241 -0.000326685 11 1 -0.000068045 0.000061666 0.000103488 12 1 0.000479748 0.000217558 0.000279315 13 1 -0.000112514 0.000112455 0.000108733 14 1 0.000152613 0.000176994 -0.000243921 15 1 0.000308441 0.000230395 -0.000186856 16 1 0.000001272 0.000125450 0.000238669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325786 RMS 0.000790899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949170 RMS 0.000536196 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 --- -0.22544 0.00578 0.01388 0.01498 0.02022 Eigenvalues --- 0.02414 0.04114 0.04800 0.05261 0.06081 Eigenvalues --- 0.06212 0.06422 0.06536 0.06604 0.07125 Eigenvalues --- 0.07870 0.08166 0.08261 0.08271 0.08621 Eigenvalues --- 0.09714 0.09920 0.14810 0.14855 0.15820 Eigenvalues --- 0.16243 0.19179 0.30942 0.34429 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34454 0.34455 Eigenvalues --- 0.34480 0.34619 0.37599 0.38844 0.39435 Eigenvalues --- 0.41660 0.501261000.000001000.000001000.00000 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 R1 R13 1 0.58046 -0.57378 -0.17640 0.17193 0.16554 R10 D35 D36 D17 D20 1 -0.16470 -0.14525 -0.14122 0.13349 0.13329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05251 0.17193 -0.00050 -0.22544 2 R2 -0.58387 -0.57378 0.00000 0.00578 3 R3 0.00449 -0.00474 -0.00010 0.01388 4 R4 0.00336 -0.00454 0.00064 0.01498 5 R5 -0.05226 -0.17640 -0.00004 0.02022 6 R6 -0.00003 0.02499 -0.00008 0.02414 7 R7 0.58226 0.58046 0.00000 0.04114 8 R8 -0.00458 -0.00573 0.00047 0.04800 9 R9 -0.00345 -0.00241 0.00003 0.05261 10 R10 -0.05267 -0.16470 -0.00017 0.06081 11 R11 -0.00345 -0.00260 0.00000 0.06212 12 R12 -0.00458 -0.00636 0.00016 0.06422 13 R13 0.05207 0.16554 0.00022 0.06536 14 R14 -0.00003 0.01879 -0.00007 0.06604 15 R15 0.00336 -0.00439 0.00037 0.07125 16 R16 0.00449 -0.00484 -0.00010 0.07870 17 A1 0.10988 0.10676 -0.00005 0.08166 18 A2 -0.05213 -0.03876 -0.00055 0.08261 19 A3 -0.02355 -0.02582 -0.00011 0.08271 20 A4 0.05046 0.01425 0.00003 0.08621 21 A5 0.00866 0.01897 -0.00016 0.09714 22 A6 -0.01393 -0.00994 -0.00019 0.09920 23 A7 0.00030 -0.04420 -0.00003 0.14810 24 A8 -0.00813 0.02715 0.00008 0.14855 25 A9 0.00771 0.01466 0.00020 0.15820 26 A10 -0.10999 -0.08248 0.00008 0.16243 27 A11 0.03756 0.02701 0.00011 0.19179 28 A12 0.00811 0.01824 0.00236 0.30942 29 A13 -0.03246 -0.03045 0.00048 0.34429 30 A14 0.00877 0.00456 0.00001 0.34447 31 A15 0.02693 0.01345 0.00005 0.34447 32 A16 -0.10889 -0.09148 -0.00003 0.34450 33 A17 -0.00983 -0.00520 0.00004 0.34453 34 A18 -0.05038 -0.03998 -0.00005 0.34454 35 A19 0.02323 0.02797 0.00000 0.34455 36 A20 0.05238 0.03702 0.00001 0.34480 37 A21 0.01363 0.00753 0.00001 0.34619 38 A22 -0.00055 -0.04345 0.00131 0.37599 39 A23 0.00809 0.01027 0.00180 0.38844 40 A24 -0.00776 0.02930 0.00103 0.39435 41 A25 0.11091 0.11132 0.00019 0.41660 42 A26 -0.00968 0.01076 -0.00344 0.50126 43 A27 0.03241 0.00129 0.000001000.00000 44 A28 -0.00815 -0.02366 0.000001000.00000 45 A29 -0.03735 -0.03204 0.000001000.00000 46 A30 -0.02683 -0.01070 0.000001000.00000 47 D1 0.05604 0.05147 0.000001000.00000 48 D2 0.05470 0.05436 0.000001000.00000 49 D3 0.17112 0.12565 0.000001000.00000 50 D4 0.16978 0.12854 0.000001000.00000 51 D5 -0.01192 -0.02612 0.000001000.00000 52 D6 -0.01326 -0.02323 0.000001000.00000 53 D7 0.00011 -0.00210 0.000001000.00000 54 D8 -0.00888 -0.00108 0.000001000.00000 55 D9 0.01654 0.00724 0.000001000.00000 56 D10 -0.00689 -0.00745 0.000001000.00000 57 D11 -0.01589 -0.00643 0.000001000.00000 58 D12 0.00953 0.00189 0.000001000.00000 59 D13 -0.00151 -0.00359 0.000001000.00000 60 D14 -0.01051 -0.00257 0.000001000.00000 61 D15 0.01491 0.00575 0.000001000.00000 62 D16 0.05716 0.05032 0.000001000.00000 63 D17 0.15716 0.13349 0.000001000.00000 64 D18 0.00502 0.01296 0.000001000.00000 65 D19 0.05506 0.05012 0.000001000.00000 66 D20 0.15506 0.13329 0.000001000.00000 67 D21 0.00292 0.01276 0.000001000.00000 68 D22 -0.00023 -0.00183 0.000001000.00000 69 D23 0.00170 0.00953 0.000001000.00000 70 D24 0.00690 0.01088 0.000001000.00000 71 D25 -0.01667 -0.01802 0.000001000.00000 72 D26 -0.01473 -0.00666 0.000001000.00000 73 D27 -0.00953 -0.00531 0.000001000.00000 74 D28 0.00868 -0.00725 0.000001000.00000 75 D29 0.01061 0.00412 0.000001000.00000 76 D30 0.01582 0.00547 0.000001000.00000 77 D31 -0.05788 -0.04844 0.000001000.00000 78 D32 -0.05560 -0.04440 0.000001000.00000 79 D33 0.01049 0.00252 0.000001000.00000 80 D34 0.01277 0.00655 0.000001000.00000 81 D35 -0.17261 -0.14525 0.000001000.00000 82 D36 -0.17033 -0.14122 0.000001000.00000 83 D37 -0.05530 -0.05152 0.000001000.00000 84 D38 -0.00347 0.01956 0.000001000.00000 85 D39 -0.15588 -0.11616 0.000001000.00000 86 D40 -0.05413 -0.05967 0.000001000.00000 87 D41 -0.00230 0.01141 0.000001000.00000 88 D42 -0.15472 -0.12430 0.000001000.00000 RFO step: Lambda0=1.117187162D-06 Lambda=-9.97081022D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650501 RMS(Int)= 0.00002800 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61233 -0.00029 0.00000 0.00121 0.00121 2.61355 R2 4.01123 0.00168 0.00000 -0.00794 -0.00794 4.00329 R3 2.02963 0.00006 0.00000 0.00038 0.00038 2.03000 R4 2.03049 0.00002 0.00000 0.00023 0.00023 2.03073 R5 2.61343 0.00007 0.00000 0.00170 0.00171 2.61513 R6 2.03577 -0.00083 0.00000 -0.00100 -0.00100 2.03477 R7 4.00064 0.00160 0.00000 -0.00645 -0.00645 3.99419 R8 2.02937 0.00015 0.00000 0.00069 0.00069 2.03006 R9 2.02987 0.00027 0.00000 0.00112 0.00112 2.03099 R10 2.61368 -0.00008 0.00000 0.00104 0.00104 2.61472 R11 2.02963 0.00032 0.00000 0.00129 0.00129 2.03092 R12 2.02929 0.00015 0.00000 0.00064 0.00064 2.02993 R13 2.61298 -0.00051 0.00000 0.00046 0.00046 2.61344 R14 2.03517 -0.00066 0.00000 -0.00076 -0.00076 2.03441 R15 2.03033 0.00008 0.00000 0.00043 0.00043 2.03076 R16 2.02967 0.00004 0.00000 0.00026 0.00026 2.02993 A1 1.80407 -0.00011 0.00000 0.00273 0.00270 1.80677 A2 2.08808 -0.00010 0.00000 -0.00027 -0.00028 2.08780 A3 2.07055 0.00023 0.00000 0.00081 0.00081 2.07136 A4 1.76023 0.00052 0.00000 0.00319 0.00320 1.76343 A5 1.61172 -0.00076 0.00000 -0.00676 -0.00675 1.60497 A6 1.99934 0.00006 0.00000 -0.00030 -0.00030 1.99905 A7 2.11000 0.00182 0.00000 0.00559 0.00557 2.11558 A8 2.05248 -0.00082 0.00000 -0.00151 -0.00151 2.05097 A9 2.05406 -0.00098 0.00000 -0.00314 -0.00314 2.05092 A10 1.80602 -0.00009 0.00000 0.00253 0.00250 1.80851 A11 2.08863 -0.00014 0.00000 -0.00225 -0.00225 2.08638 A12 2.06811 0.00021 0.00000 0.00174 0.00174 2.06985 A13 1.76366 0.00047 0.00000 0.00067 0.00069 1.76435 A14 1.60843 -0.00049 0.00000 0.00088 0.00089 1.60932 A15 1.99996 -0.00002 0.00000 -0.00161 -0.00161 1.99835 A16 1.80733 -0.00016 0.00000 0.00237 0.00235 1.80968 A17 1.60465 -0.00026 0.00000 0.00298 0.00298 1.60763 A18 1.76125 0.00058 0.00000 0.00230 0.00232 1.76357 A19 2.06837 0.00009 0.00000 0.00136 0.00135 2.06972 A20 2.09039 -0.00016 0.00000 -0.00330 -0.00331 2.08708 A21 2.00032 -0.00002 0.00000 -0.00194 -0.00195 1.99837 A22 2.10769 0.00195 0.00000 0.00626 0.00625 2.11394 A23 2.05519 -0.00101 0.00000 -0.00373 -0.00373 2.05146 A24 2.05394 -0.00090 0.00000 -0.00190 -0.00189 2.05205 A25 1.80527 -0.00010 0.00000 0.00286 0.00283 1.80811 A26 1.61010 -0.00069 0.00000 -0.00594 -0.00594 1.60416 A27 1.76066 0.00045 0.00000 0.00280 0.00282 1.76348 A28 2.06947 0.00019 0.00000 0.00111 0.00111 2.07058 A29 2.08903 -0.00007 0.00000 -0.00084 -0.00084 2.08818 A30 1.99934 0.00005 0.00000 -0.00029 -0.00028 1.99905 D1 1.13539 -0.00082 0.00000 -0.00852 -0.00853 1.12686 D2 -1.61333 -0.00064 0.00000 -0.01040 -0.01040 -1.62373 D3 3.07216 -0.00030 0.00000 -0.00278 -0.00278 3.06938 D4 0.32344 -0.00012 0.00000 -0.00465 -0.00465 0.31879 D5 -0.61399 0.00008 0.00000 -0.00239 -0.00239 -0.61638 D6 2.92048 0.00026 0.00000 -0.00427 -0.00426 2.91621 D7 0.00071 -0.00004 0.00000 -0.00019 -0.00019 0.00052 D8 -2.09541 -0.00001 0.00000 -0.00010 -0.00009 -2.09550 D9 2.17134 0.00003 0.00000 0.00119 0.00120 2.17254 D10 -2.16822 -0.00010 0.00000 -0.00230 -0.00231 -2.17052 D11 2.01885 -0.00007 0.00000 -0.00220 -0.00221 2.01664 D12 0.00242 -0.00003 0.00000 -0.00091 -0.00091 0.00150 D13 2.09821 -0.00005 0.00000 -0.00086 -0.00086 2.09735 D14 0.00209 -0.00002 0.00000 -0.00076 -0.00076 0.00133 D15 -2.01434 0.00002 0.00000 0.00053 0.00053 -2.01381 D16 -1.13614 0.00082 0.00000 0.00852 0.00853 -1.12761 D17 -3.07882 0.00036 0.00000 0.00699 0.00700 -3.07183 D18 0.60966 0.00026 0.00000 0.01166 0.01167 0.62133 D19 1.61224 0.00067 0.00000 0.01075 0.01075 1.62299 D20 -0.33045 0.00022 0.00000 0.00922 0.00922 -0.32123 D21 -2.92515 0.00011 0.00000 0.01389 0.01389 -2.91126 D22 -0.00130 0.00005 0.00000 0.00047 0.00047 -0.00082 D23 2.09242 0.00004 0.00000 0.00320 0.00320 2.09562 D24 -2.17450 0.00004 0.00000 0.00219 0.00219 -2.17231 D25 2.17046 0.00006 0.00000 -0.00072 -0.00072 2.16975 D26 -2.01900 0.00005 0.00000 0.00201 0.00201 -2.01699 D27 -0.00274 0.00005 0.00000 0.00100 0.00100 -0.00173 D28 -2.09563 -0.00001 0.00000 -0.00207 -0.00207 -2.09770 D29 -0.00191 -0.00002 0.00000 0.00065 0.00065 -0.00125 D30 2.01436 -0.00002 0.00000 -0.00035 -0.00035 2.01401 D31 1.13635 -0.00076 0.00000 -0.00885 -0.00885 1.12749 D32 -1.61319 -0.00064 0.00000 -0.01013 -0.01013 -1.62332 D33 -0.60583 -0.00039 0.00000 -0.01425 -0.01425 -0.62008 D34 2.92782 -0.00027 0.00000 -0.01554 -0.01553 2.91229 D35 3.07780 -0.00022 0.00000 -0.00589 -0.00590 3.07189 D36 0.32825 -0.00010 0.00000 -0.00717 -0.00718 0.32108 D37 -1.13504 0.00074 0.00000 0.00847 0.00848 -1.12656 D38 0.61276 -0.00008 0.00000 0.00349 0.00349 0.61625 D39 -3.07365 0.00028 0.00000 0.00337 0.00337 -3.07027 D40 1.61477 0.00059 0.00000 0.00935 0.00936 1.62413 D41 -2.92061 -0.00022 0.00000 0.00437 0.00437 -2.91624 D42 -0.32384 0.00013 0.00000 0.00425 0.00425 -0.31958 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.024129 0.001800 NO RMS Displacement 0.006508 0.001200 NO Predicted change in Energy=-4.947390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.251777 -3.237782 0.558648 2 6 0 -4.134173 -2.181216 0.425162 3 6 0 -3.792688 -1.047840 -0.291733 4 6 0 -2.193806 -0.221061 0.816176 5 6 0 -2.041795 -1.097862 1.875703 6 6 0 -1.649711 -2.407851 1.668796 7 1 0 -3.516880 -4.076264 1.175611 8 1 0 -4.912817 -2.087221 1.162915 9 1 0 -2.569199 -0.873561 2.787033 10 1 0 -0.948482 -2.617382 0.881895 11 1 0 -1.602695 -3.086051 2.500494 12 1 0 -2.605192 -3.477012 -0.265666 13 1 0 -4.472802 -0.216929 -0.324504 14 1 0 -3.182034 -1.158780 -1.169168 15 1 0 -1.521534 -0.301567 -0.018438 16 1 0 -2.561201 0.771832 0.998046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383030 0.000000 3 C 2.410722 1.383868 0.000000 4 C 3.207216 2.785700 2.113634 0.000000 5 C 2.788897 2.766906 2.786737 1.383648 0.000000 6 C 2.118450 2.787569 3.207126 2.409368 1.382973 7 H 1.074232 2.129656 3.376466 4.091737 3.396599 8 H 2.109024 1.076755 2.109740 3.315992 3.119241 9 H 3.319812 3.120503 3.317543 2.109728 1.076563 10 H 2.407188 3.247687 3.454037 2.701390 2.119417 11 H 2.552109 3.396190 4.092298 3.375575 2.129805 12 H 1.074615 2.119932 2.704017 3.455552 3.250112 13 H 3.375858 2.129576 1.074263 2.548527 3.395106 14 H 2.704157 2.119866 1.074755 2.407801 3.251937 15 H 3.456607 3.248960 2.406191 1.074715 2.119558 16 H 4.092307 3.394544 2.547802 1.074193 2.129746 6 7 8 9 10 6 C 0.000000 7 H 2.552088 0.000000 8 H 3.317617 2.430040 0.000000 9 H 2.109493 3.708380 3.098915 0.000000 10 H 1.074633 2.968379 4.009488 3.049128 0.000000 11 H 1.074191 2.529810 3.707248 2.431326 1.807624 12 H 2.407943 1.807639 3.049179 4.012259 2.191015 13 H 4.091849 4.249542 2.429819 3.706283 4.431524 14 H 3.458647 3.757902 3.048971 4.013533 3.364987 15 H 2.701781 4.433452 4.010605 3.048843 2.549899 16 H 3.375071 4.944582 3.705599 2.430608 3.755146 11 12 13 14 15 11 H 0.000000 12 H 2.968078 0.000000 13 H 4.944693 3.757602 0.000000 14 H 4.435663 2.554069 1.807380 0.000000 15 H 3.755656 3.364356 2.968303 2.194597 0.000000 16 H 4.249629 4.433010 2.526065 2.968083 1.807300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059536 1.205217 0.179251 2 6 0 -1.383047 -0.000013 -0.417016 3 6 0 -1.056789 -1.205503 0.179172 4 6 0 1.056845 -1.204589 0.179681 5 6 0 1.383859 0.000161 -0.417079 6 6 0 1.058914 1.204778 0.179513 7 1 0 -1.264939 2.124843 -0.336571 8 1 0 -1.548327 -0.000021 -1.481010 9 1 0 1.550588 -0.000239 -1.480653 10 1 0 1.094645 1.274886 1.251261 11 1 0 1.264871 2.125049 -0.334851 12 1 0 -1.096369 1.276764 1.250849 13 1 0 -1.262901 -2.124698 -0.337200 14 1 0 -1.098404 -1.277304 1.250718 15 1 0 1.096192 -1.275013 1.251365 16 1 0 1.263163 -2.124579 -0.335044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381897 3.8087263 2.4036411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3773242582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000099 -0.000769 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602692491 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002642495 -0.000148844 -0.000945386 2 6 0.001102489 -0.000710031 -0.000745920 3 6 -0.001377137 -0.000700692 -0.000218222 4 6 0.000678263 0.000641020 0.000998774 5 6 0.000849556 -0.000953634 -0.001061649 6 6 0.001363334 0.001711890 0.001791437 7 1 -0.000126219 0.000148179 -0.000032819 8 1 0.000064056 -0.000151990 -0.000422636 9 1 0.000380390 0.000022160 -0.000063786 10 1 -0.000231250 -0.000037801 -0.000000505 11 1 -0.000064373 0.000160267 0.000044709 12 1 0.000066317 0.000151368 0.000177362 13 1 -0.000059464 -0.000158680 0.000030107 14 1 0.000089246 0.000100724 0.000244998 15 1 -0.000184641 -0.000037337 0.000035307 16 1 0.000091928 -0.000036597 0.000168229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642495 RMS 0.000735374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305707 RMS 0.000416091 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 --- -0.22647 0.00578 0.01372 0.01529 0.02060 Eigenvalues --- 0.02606 0.04105 0.04594 0.05260 0.06030 Eigenvalues --- 0.06211 0.06449 0.06600 0.06692 0.07191 Eigenvalues --- 0.07864 0.08211 0.08266 0.08299 0.08642 Eigenvalues --- 0.09823 0.09963 0.14842 0.14876 0.15906 Eigenvalues --- 0.16519 0.19238 0.30107 0.34439 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34454 0.34460 Eigenvalues --- 0.34487 0.34620 0.37532 0.38490 0.39436 Eigenvalues --- 0.41706 0.487591000.000001000.000001000.00000 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 R1 R13 1 0.59044 -0.56390 -0.17742 0.17236 0.16627 R10 D35 D4 D42 D36 1 -0.16579 -0.13568 0.13496 -0.13061 -0.12973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05244 0.17236 -0.00098 -0.22647 2 R2 -0.58403 -0.56390 0.00001 0.00578 3 R3 0.00451 -0.00495 -0.00019 0.01372 4 R4 0.00338 -0.00459 0.00057 0.01529 5 R5 -0.05215 -0.17742 -0.00012 0.02060 6 R6 -0.00002 0.02548 0.00010 0.02606 7 R7 0.58287 0.59044 0.00002 0.04105 8 R8 -0.00457 -0.00628 0.00036 0.04594 9 R9 -0.00344 -0.00321 0.00000 0.05260 10 R10 -0.05255 -0.16579 -0.00030 0.06030 11 R11 -0.00344 -0.00360 0.00000 0.06211 12 R12 -0.00457 -0.00696 0.00008 0.06449 13 R13 0.05203 0.16627 -0.00005 0.06600 14 R14 -0.00002 0.01902 0.00018 0.06692 15 R15 0.00338 -0.00459 -0.00005 0.07191 16 R16 0.00451 -0.00503 0.00001 0.07864 17 A1 0.10976 0.10122 0.00007 0.08211 18 A2 -0.05253 -0.03751 0.00025 0.08266 19 A3 -0.02323 -0.02608 -0.00012 0.08299 20 A4 0.05076 0.00914 -0.00003 0.08642 21 A5 0.00842 0.02638 0.00035 0.09823 22 A6 -0.01373 -0.00891 0.00014 0.09963 23 A7 0.00036 -0.04906 0.00012 0.14842 24 A8 -0.00795 0.02802 0.00000 0.14876 25 A9 0.00753 0.01753 -0.00021 0.15906 26 A10 -0.11018 -0.08769 -0.00096 0.16519 27 A11 0.03780 0.03171 0.00005 0.19238 28 A12 0.00839 0.01663 0.00141 0.30107 29 A13 -0.03293 -0.03235 -0.00008 0.34439 30 A14 0.00942 0.00073 -0.00001 0.34447 31 A15 0.02702 0.01656 -0.00001 0.34447 32 A16 -0.10910 -0.09623 -0.00002 0.34450 33 A17 -0.00922 -0.01214 0.00000 0.34453 34 A18 -0.05097 -0.04442 0.00000 0.34454 35 A19 0.02379 0.02714 0.00014 0.34460 36 A20 0.05288 0.04323 -0.00021 0.34487 37 A21 0.01400 0.01155 0.00004 0.34620 38 A22 -0.00048 -0.04925 0.00023 0.37532 39 A23 0.00790 0.01380 0.00095 0.38490 40 A24 -0.00758 0.03076 -0.00009 0.39436 41 A25 0.11085 0.10606 -0.00041 0.41706 42 A26 -0.00998 0.01690 -0.00304 0.48759 43 A27 0.03271 -0.00338 0.000001000.00000 44 A28 -0.00789 -0.02439 0.000001000.00000 45 A29 -0.03770 -0.03030 0.000001000.00000 46 A30 -0.02673 -0.00953 0.000001000.00000 47 D1 0.05570 0.06487 0.000001000.00000 48 D2 0.05429 0.07030 0.000001000.00000 49 D3 0.17105 0.12953 0.000001000.00000 50 D4 0.16963 0.13496 0.000001000.00000 51 D5 -0.01198 -0.01810 0.000001000.00000 52 D6 -0.01340 -0.01267 0.000001000.00000 53 D7 0.00015 -0.00183 0.000001000.00000 54 D8 -0.00844 -0.00037 0.000001000.00000 55 D9 0.01709 0.00594 0.000001000.00000 56 D10 -0.00744 -0.00489 0.000001000.00000 57 D11 -0.01603 -0.00343 0.000001000.00000 58 D12 0.00950 0.00288 0.000001000.00000 59 D13 -0.00193 -0.00307 0.000001000.00000 60 D14 -0.01052 -0.00160 0.000001000.00000 61 D15 0.01501 0.00471 0.000001000.00000 62 D16 0.05631 0.03594 0.000001000.00000 63 D17 0.15665 0.12267 0.000001000.00000 64 D18 0.00458 -0.00986 0.000001000.00000 65 D19 0.05441 0.03276 0.000001000.00000 66 D20 0.15475 0.11949 0.000001000.00000 67 D21 0.00267 -0.01304 0.000001000.00000 68 D22 -0.00022 -0.00263 0.000001000.00000 69 D23 0.00180 0.00438 0.000001000.00000 70 D24 0.00721 0.00746 0.000001000.00000 71 D25 -0.01694 -0.01678 0.000001000.00000 72 D26 -0.01492 -0.00977 0.000001000.00000 73 D27 -0.00951 -0.00668 0.000001000.00000 74 D28 0.00857 -0.00399 0.000001000.00000 75 D29 0.01059 0.00302 0.000001000.00000 76 D30 0.01600 0.00611 0.000001000.00000 77 D31 -0.05704 -0.03332 0.000001000.00000 78 D32 -0.05497 -0.02737 0.000001000.00000 79 D33 0.01087 0.02922 0.000001000.00000 80 D34 0.01294 0.03516 0.000001000.00000 81 D35 -0.17197 -0.13568 0.000001000.00000 82 D36 -0.16990 -0.12973 0.000001000.00000 83 D37 -0.05496 -0.06499 0.000001000.00000 84 D38 -0.00343 0.01004 0.000001000.00000 85 D39 -0.15582 -0.12100 0.000001000.00000 86 D40 -0.05371 -0.07459 0.000001000.00000 87 D41 -0.00217 0.00043 0.000001000.00000 88 D42 -0.15456 -0.13061 0.000001000.00000 RFO step: Lambda0=4.209996332D-06 Lambda=-6.64606369D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535010 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61355 -0.00133 0.00000 -0.00220 -0.00220 2.61135 R2 4.00329 0.00231 0.00000 0.00718 0.00718 4.01047 R3 2.03000 -0.00010 0.00000 -0.00043 -0.00043 2.02958 R4 2.03073 -0.00013 0.00000 -0.00053 -0.00053 2.03019 R5 2.61513 -0.00058 0.00000 -0.00156 -0.00156 2.61357 R6 2.03477 -0.00035 0.00000 0.00090 0.00090 2.03567 R7 3.99419 0.00145 0.00000 0.01021 0.01021 4.00440 R8 2.03006 -0.00009 0.00000 -0.00030 -0.00030 2.02976 R9 2.03099 -0.00016 0.00000 -0.00050 -0.00050 2.03049 R10 2.61472 -0.00034 0.00000 -0.00072 -0.00072 2.61400 R11 2.03092 -0.00014 0.00000 -0.00040 -0.00040 2.03051 R12 2.02993 -0.00004 0.00000 -0.00014 -0.00014 2.02979 R13 2.61344 -0.00121 0.00000 -0.00165 -0.00165 2.61179 R14 2.03441 -0.00024 0.00000 0.00093 0.00093 2.03534 R15 2.03076 -0.00014 0.00000 -0.00057 -0.00057 2.03020 R16 2.02993 -0.00007 0.00000 -0.00032 -0.00032 2.02960 A1 1.80677 0.00006 0.00000 0.00305 0.00304 1.80981 A2 2.08780 -0.00014 0.00000 -0.00135 -0.00136 2.08644 A3 2.07136 0.00008 0.00000 -0.00008 -0.00008 2.07129 A4 1.76343 0.00030 0.00000 0.00275 0.00275 1.76618 A5 1.60497 -0.00040 0.00000 -0.00298 -0.00298 1.60199 A6 1.99905 0.00009 0.00000 -0.00014 -0.00014 1.99891 A7 2.11558 0.00062 0.00000 -0.00087 -0.00087 2.11470 A8 2.05097 -0.00031 0.00000 0.00165 0.00164 2.05261 A9 2.05092 -0.00032 0.00000 0.00101 0.00101 2.05193 A10 1.80851 0.00016 0.00000 0.00251 0.00251 1.81102 A11 2.08638 -0.00016 0.00000 -0.00247 -0.00247 2.08391 A12 2.06985 0.00010 0.00000 0.00234 0.00234 2.07219 A13 1.76435 0.00025 0.00000 -0.00261 -0.00261 1.76174 A14 1.60932 -0.00043 0.00000 0.00038 0.00037 1.60969 A15 1.99835 0.00007 0.00000 0.00007 0.00007 1.99843 A16 1.80968 0.00002 0.00000 0.00145 0.00145 1.81112 A17 1.60763 -0.00031 0.00000 0.00122 0.00121 1.60884 A18 1.76357 0.00032 0.00000 -0.00225 -0.00226 1.76131 A19 2.06972 0.00005 0.00000 0.00319 0.00319 2.07291 A20 2.08708 -0.00012 0.00000 -0.00306 -0.00305 2.08403 A21 1.99837 0.00005 0.00000 -0.00019 -0.00019 1.99819 A22 2.11394 0.00070 0.00000 0.00027 0.00026 2.11420 A23 2.05146 -0.00032 0.00000 0.00019 0.00019 2.05165 A24 2.05205 -0.00038 0.00000 0.00084 0.00084 2.05289 A25 1.80811 -0.00007 0.00000 0.00225 0.00225 1.81035 A26 1.60416 -0.00034 0.00000 -0.00245 -0.00245 1.60171 A27 1.76348 0.00032 0.00000 0.00218 0.00218 1.76566 A28 2.07058 0.00007 0.00000 0.00072 0.00072 2.07130 A29 2.08818 -0.00009 0.00000 -0.00174 -0.00175 2.08644 A30 1.99905 0.00007 0.00000 -0.00005 -0.00005 1.99901 D1 1.12686 -0.00049 0.00000 -0.00449 -0.00449 1.12237 D2 -1.62373 -0.00038 0.00000 -0.00983 -0.00983 -1.63356 D3 3.06938 -0.00014 0.00000 0.00043 0.00043 3.06981 D4 0.31879 -0.00003 0.00000 -0.00491 -0.00491 0.31388 D5 -0.61638 -0.00007 0.00000 -0.00274 -0.00274 -0.61913 D6 2.91621 0.00004 0.00000 -0.00808 -0.00808 2.90813 D7 0.00052 -0.00002 0.00000 -0.00029 -0.00029 0.00023 D8 -2.09550 0.00002 0.00000 -0.00071 -0.00071 -2.09621 D9 2.17254 -0.00001 0.00000 -0.00038 -0.00038 2.17217 D10 -2.17052 -0.00001 0.00000 -0.00119 -0.00120 -2.17172 D11 2.01664 0.00002 0.00000 -0.00161 -0.00162 2.01503 D12 0.00150 -0.00001 0.00000 -0.00128 -0.00128 0.00022 D13 2.09735 -0.00005 0.00000 -0.00072 -0.00072 2.09663 D14 0.00133 -0.00001 0.00000 -0.00114 -0.00114 0.00019 D15 -2.01381 -0.00004 0.00000 -0.00080 -0.00080 -2.01461 D16 -1.12761 0.00044 0.00000 0.00454 0.00454 -1.12307 D17 -3.07183 0.00009 0.00000 0.00722 0.00722 -3.06460 D18 0.62133 0.00006 0.00000 0.00730 0.00730 0.62862 D19 1.62299 0.00034 0.00000 0.01002 0.01002 1.63301 D20 -0.32123 -0.00002 0.00000 0.01270 0.01270 -0.30853 D21 -2.91126 -0.00005 0.00000 0.01277 0.01277 -2.89849 D22 -0.00082 0.00003 0.00000 0.00083 0.00083 0.00000 D23 2.09562 0.00000 0.00000 0.00480 0.00480 2.10042 D24 -2.17231 0.00002 0.00000 0.00459 0.00459 -2.16772 D25 2.16975 0.00003 0.00000 -0.00201 -0.00201 2.16774 D26 -2.01699 -0.00001 0.00000 0.00196 0.00196 -2.01503 D27 -0.00173 0.00002 0.00000 0.00175 0.00175 0.00002 D28 -2.09770 0.00003 0.00000 -0.00220 -0.00220 -2.09990 D29 -0.00125 0.00000 0.00000 0.00177 0.00177 0.00052 D30 2.01401 0.00002 0.00000 0.00156 0.00156 2.01557 D31 1.12749 -0.00042 0.00000 -0.00508 -0.00508 1.12241 D32 -1.62332 -0.00032 0.00000 -0.00898 -0.00898 -1.63230 D33 -0.62008 -0.00008 0.00000 -0.00850 -0.00850 -0.62859 D34 2.91229 0.00002 0.00000 -0.01239 -0.01239 2.89989 D35 3.07189 -0.00007 0.00000 -0.00835 -0.00835 3.06354 D36 0.32108 0.00003 0.00000 -0.01225 -0.01224 0.30883 D37 -1.12656 0.00047 0.00000 0.00445 0.00445 -1.12211 D38 0.61625 0.00005 0.00000 0.00313 0.00312 0.61938 D39 -3.07027 0.00016 0.00000 0.00099 0.00099 -3.06928 D40 1.62413 0.00038 0.00000 0.00821 0.00821 1.63234 D41 -2.91624 -0.00004 0.00000 0.00688 0.00688 -2.90936 D42 -0.31958 0.00007 0.00000 0.00474 0.00474 -0.31484 Item Value Threshold Converged? Maximum Force 0.002306 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.024567 0.001800 NO RMS Displacement 0.005350 0.001200 NO Predicted change in Energy=-3.118673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253988 -3.237719 0.558405 2 6 0 -4.137135 -2.183736 0.421556 3 6 0 -3.793800 -1.050485 -0.293055 4 6 0 -2.190849 -0.220787 0.817105 5 6 0 -2.036222 -1.096424 1.876717 6 6 0 -1.648493 -2.406841 1.670141 7 1 0 -3.521590 -4.076400 1.173623 8 1 0 -4.923273 -2.093085 1.152445 9 1 0 -2.556199 -0.867859 2.791826 10 1 0 -0.949258 -2.619565 0.882732 11 1 0 -1.600885 -3.082689 2.503497 12 1 0 -2.605196 -3.476748 -0.263862 13 1 0 -4.473496 -0.219296 -0.321961 14 1 0 -3.184609 -1.158711 -1.171520 15 1 0 -1.519260 -0.296147 -0.018264 16 1 0 -2.562533 0.769944 1.001585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381867 0.000000 3 C 2.408397 1.383042 0.000000 4 C 3.209217 2.792429 2.119035 0.000000 5 C 2.793930 2.777333 2.792687 1.383267 0.000000 6 C 2.122247 2.793221 3.208767 2.408455 1.382099 7 H 1.074006 2.127599 3.373633 4.094353 3.403074 8 H 2.109404 1.077233 2.110023 3.329279 3.138944 9 H 3.330363 3.138323 3.328889 2.109906 1.077053 10 H 2.408128 3.250414 3.454838 2.701850 2.118833 11 H 2.557375 3.402229 4.093828 3.373790 2.127820 12 H 1.074332 2.118612 2.701922 3.455642 3.251423 13 H 3.372406 2.127200 1.074103 2.551069 3.397623 14 H 2.705500 2.120347 1.074489 2.412860 3.257978 15 H 3.463333 3.257254 2.412067 1.074502 2.121001 16 H 4.090952 3.397062 2.550701 1.074118 2.127485 6 7 8 9 10 6 C 0.000000 7 H 2.557822 0.000000 8 H 3.330262 2.428724 0.000000 9 H 2.109638 3.720927 3.129184 0.000000 10 H 1.074334 2.970501 4.017801 3.048831 0.000000 11 H 1.074020 2.538727 3.720608 2.429245 1.807202 12 H 2.408393 1.807131 3.048595 4.018201 2.188966 13 H 4.090779 4.245014 2.426368 3.713803 4.430895 14 H 3.463022 3.758478 3.049069 4.023382 3.369101 15 H 2.706002 4.440747 4.023289 3.049378 2.556359 16 H 3.372596 4.943323 3.713865 2.426397 3.755737 11 12 13 14 15 11 H 0.000000 12 H 2.970219 0.000000 13 H 4.943089 3.755651 0.000000 14 H 4.440228 2.555946 1.807064 0.000000 15 H 3.759090 3.369837 2.970799 2.201682 0.000000 16 H 4.245385 4.431431 2.526292 2.971376 1.806948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062430 1.203248 0.178728 2 6 0 -1.388389 -0.000949 -0.415595 3 6 0 -1.058262 -1.205145 0.179158 4 6 0 1.060772 -1.203220 0.179225 5 6 0 1.388942 0.001743 -0.415583 6 6 0 1.059816 1.205235 0.178961 7 1 0 -1.271747 2.121983 -0.336637 8 1 0 -1.564626 -0.001575 -1.478313 9 1 0 1.564556 0.001260 -1.478223 10 1 0 1.092841 1.277018 1.250385 11 1 0 1.266979 2.124581 -0.336213 12 1 0 -1.096125 1.275175 1.250120 13 1 0 -1.261265 -2.123017 -0.340457 14 1 0 -1.100005 -1.280767 1.250169 15 1 0 1.101676 -1.279325 1.250247 16 1 0 1.265026 -2.120801 -0.340444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448050 3.7899375 2.3967971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2392902742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000099 -0.000450 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602719953 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002097974 -0.001252057 -0.000725832 2 6 0.000867658 -0.000029113 0.000124425 3 6 -0.001527860 0.000456402 -0.000265601 4 6 0.000091046 0.001255612 0.000950593 5 6 -0.000180795 -0.000707048 -0.001053617 6 6 0.001574177 0.000804168 0.001938324 7 1 0.000051071 -0.000074628 0.000138780 8 1 0.000631543 -0.000027536 -0.000386651 9 1 0.000234469 -0.000219709 -0.000527373 10 1 -0.000209784 -0.000094802 -0.000234193 11 1 -0.000050891 -0.000124456 0.000049176 12 1 0.000307616 0.000160821 0.000108282 13 1 -0.000146257 -0.000001036 -0.000294747 14 1 0.000523684 0.000080657 0.000361255 15 1 -0.000348201 -0.000428230 -0.000198923 16 1 0.000280498 0.000200953 0.000016102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097974 RMS 0.000693614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381884 RMS 0.000350514 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22494 0.00572 0.01002 0.01392 0.02065 Eigenvalues --- 0.03359 0.04108 0.04599 0.05261 0.06091 Eigenvalues --- 0.06210 0.06472 0.06598 0.06648 0.07231 Eigenvalues --- 0.07864 0.08117 0.08230 0.08323 0.08652 Eigenvalues --- 0.09884 0.10033 0.14870 0.14896 0.15961 Eigenvalues --- 0.16852 0.19246 0.29505 0.34440 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34458 Eigenvalues --- 0.34492 0.34620 0.37632 0.38318 0.39494 Eigenvalues --- 0.41745 0.477141000.000001000.000001000.00000 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 R1 R10 1 0.58288 -0.56847 -0.17809 0.17215 -0.16648 R13 D4 D42 D3 D39 1 0.16629 0.15005 -0.14463 0.12989 -0.12472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05247 0.17215 -0.00106 -0.22494 2 R2 -0.58355 -0.56847 0.00005 0.00572 3 R3 0.00453 -0.00495 0.00039 0.01002 4 R4 0.00341 -0.00423 0.00004 0.01392 5 R5 -0.05208 -0.17809 0.00000 0.02065 6 R6 0.00000 0.02483 0.00032 0.03359 7 R7 0.58348 0.58288 -0.00003 0.04108 8 R8 -0.00454 -0.00651 -0.00002 0.04599 9 R9 -0.00341 -0.00314 0.00001 0.05261 10 R10 -0.05247 -0.16648 0.00007 0.06091 11 R11 -0.00341 -0.00365 -0.00002 0.06210 12 R12 -0.00454 -0.00730 -0.00008 0.06472 13 R13 0.05207 0.16629 -0.00007 0.06598 14 R14 0.00000 0.01830 0.00005 0.06648 15 R15 0.00341 -0.00426 0.00026 0.07231 16 R16 0.00453 -0.00504 -0.00006 0.07864 17 A1 0.10953 0.09579 -0.00027 0.08117 18 A2 -0.05301 -0.03686 -0.00012 0.08230 19 A3 -0.02331 -0.02641 -0.00015 0.08323 20 A4 0.05090 0.00311 -0.00004 0.08652 21 A5 0.00872 0.03647 -0.00005 0.09884 22 A6 -0.01378 -0.00858 -0.00010 0.10033 23 A7 0.00044 -0.05148 -0.00006 0.14870 24 A8 -0.00792 0.02567 0.00002 0.14896 25 A9 0.00753 0.01730 0.00019 0.15961 26 A10 -0.11061 -0.09251 0.00056 0.16852 27 A11 0.03773 0.03633 -0.00002 0.19246 28 A12 0.00854 0.01102 0.00176 0.29505 29 A13 -0.03313 -0.02675 0.00003 0.34440 30 A14 0.00998 0.00030 0.00000 0.34447 31 A15 0.02700 0.01720 0.00000 0.34447 32 A16 -0.10951 -0.09972 0.00003 0.34450 33 A17 -0.00856 -0.01503 0.00000 0.34454 34 A18 -0.05122 -0.04026 0.00000 0.34454 35 A19 0.02396 0.01989 0.00002 0.34458 36 A20 0.05271 0.05016 0.00015 0.34492 37 A21 0.01400 0.01270 -0.00001 0.34620 38 A22 -0.00036 -0.05422 0.00151 0.37632 39 A23 0.00787 0.01564 0.00099 0.38318 40 A24 -0.00756 0.03022 0.00078 0.39494 41 A25 0.11062 0.10174 0.00050 0.41745 42 A26 -0.00983 0.02548 -0.00127 0.47714 43 A27 0.03283 -0.00812 0.000001000.00000 44 A28 -0.00789 -0.02674 0.000001000.00000 45 A29 -0.03797 -0.02782 0.000001000.00000 46 A30 -0.02676 -0.00952 0.000001000.00000 47 D1 0.05627 0.07632 0.000001000.00000 48 D2 0.05456 0.09648 0.000001000.00000 49 D3 0.17135 0.12989 0.000001000.00000 50 D4 0.16964 0.15005 0.000001000.00000 51 D5 -0.01153 -0.01523 0.000001000.00000 52 D6 -0.01325 0.00493 0.000001000.00000 53 D7 0.00020 -0.00109 0.000001000.00000 54 D8 -0.00824 0.00113 0.000001000.00000 55 D9 0.01734 0.00601 0.000001000.00000 56 D10 -0.00767 -0.00063 0.000001000.00000 57 D11 -0.01611 0.00160 0.000001000.00000 58 D12 0.00947 0.00647 0.000001000.00000 59 D13 -0.00210 -0.00075 0.000001000.00000 60 D14 -0.01054 0.00147 0.000001000.00000 61 D15 0.01504 0.00635 0.000001000.00000 62 D16 0.05563 0.02458 0.000001000.00000 63 D17 0.15609 0.10511 0.000001000.00000 64 D18 0.00393 -0.02691 0.000001000.00000 65 D19 0.05406 0.00621 0.000001000.00000 66 D20 0.15453 0.08674 0.000001000.00000 67 D21 0.00236 -0.04527 0.000001000.00000 68 D22 -0.00019 -0.00454 0.000001000.00000 69 D23 0.00172 -0.00703 0.000001000.00000 70 D24 0.00726 -0.00287 0.000001000.00000 71 D25 -0.01695 -0.01287 0.000001000.00000 72 D26 -0.01503 -0.01536 0.000001000.00000 73 D27 -0.00950 -0.01120 0.000001000.00000 74 D28 0.00863 0.00126 0.000001000.00000 75 D29 0.01055 -0.00124 0.000001000.00000 76 D30 0.01608 0.00293 0.000001000.00000 77 D31 -0.05636 -0.02057 0.000001000.00000 78 D32 -0.05464 -0.00380 0.000001000.00000 79 D33 0.01149 0.05052 0.000001000.00000 80 D34 0.01322 0.06730 0.000001000.00000 81 D35 -0.17136 -0.11631 0.000001000.00000 82 D36 -0.16963 -0.09953 0.000001000.00000 83 D37 -0.05553 -0.07656 0.000001000.00000 84 D38 -0.00387 0.00536 0.000001000.00000 85 D39 -0.15613 -0.12472 0.000001000.00000 86 D40 -0.05398 -0.09647 0.000001000.00000 87 D41 -0.00231 -0.01455 0.000001000.00000 88 D42 -0.15457 -0.14463 0.000001000.00000 RFO step: Lambda0=4.978704575D-06 Lambda=-4.79832764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355953 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00006 0.00000 0.00195 0.00195 2.61330 R2 4.01047 0.00135 0.00000 0.00103 0.00103 4.01150 R3 2.02958 0.00013 0.00000 0.00033 0.00033 2.02991 R4 2.03019 0.00007 0.00000 0.00012 0.00012 2.03032 R5 2.61357 0.00036 0.00000 -0.00028 -0.00028 2.61329 R6 2.03567 -0.00073 0.00000 -0.00130 -0.00130 2.03438 R7 4.00440 0.00046 0.00000 0.01121 0.01121 4.01561 R8 2.02976 0.00010 0.00000 0.00027 0.00027 2.03003 R9 2.03049 -0.00001 0.00000 -0.00015 -0.00015 2.03034 R10 2.61400 0.00018 0.00000 -0.00069 -0.00069 2.61331 R11 2.03051 -0.00003 0.00000 -0.00022 -0.00022 2.03029 R12 2.02979 0.00009 0.00000 0.00026 0.00026 2.03005 R13 2.61179 -0.00013 0.00000 0.00121 0.00121 2.61300 R14 2.03534 -0.00061 0.00000 -0.00111 -0.00111 2.03423 R15 2.03020 0.00005 0.00000 0.00007 0.00007 2.03026 R16 2.02960 0.00011 0.00000 0.00031 0.00031 2.02991 A1 1.80981 -0.00035 0.00000 -0.00168 -0.00167 1.80814 A2 2.08644 0.00010 0.00000 0.00154 0.00153 2.08797 A3 2.07129 0.00009 0.00000 0.00027 0.00026 2.07155 A4 1.76618 0.00020 0.00000 0.00052 0.00052 1.76670 A5 1.60199 -0.00023 0.00000 -0.00275 -0.00276 1.59923 A6 1.99891 0.00001 0.00000 0.00017 0.00017 1.99908 A7 2.11470 0.00131 0.00000 0.00565 0.00562 2.12033 A8 2.05261 -0.00060 0.00000 -0.00004 -0.00007 2.05254 A9 2.05193 -0.00065 0.00000 -0.00075 -0.00079 2.05114 A10 1.81102 -0.00023 0.00000 -0.00363 -0.00362 1.80740 A11 2.08391 0.00010 0.00000 0.00234 0.00233 2.08624 A12 2.07219 0.00003 0.00000 0.00107 0.00106 2.07324 A13 1.76174 0.00032 0.00000 -0.00127 -0.00127 1.76047 A14 1.60969 -0.00037 0.00000 -0.00322 -0.00322 1.60647 A15 1.99843 0.00001 0.00000 0.00085 0.00084 1.99927 A16 1.81112 -0.00018 0.00000 -0.00386 -0.00385 1.80728 A17 1.60884 -0.00032 0.00000 -0.00215 -0.00214 1.60670 A18 1.76131 0.00030 0.00000 -0.00093 -0.00094 1.76038 A19 2.07291 -0.00005 0.00000 0.00181 0.00180 2.07471 A20 2.08403 0.00010 0.00000 0.00118 0.00117 2.08520 A21 1.99819 0.00004 0.00000 0.00072 0.00071 1.99890 A22 2.11420 0.00138 0.00000 0.00717 0.00715 2.12135 A23 2.05165 -0.00064 0.00000 -0.00172 -0.00175 2.04991 A24 2.05289 -0.00066 0.00000 -0.00129 -0.00132 2.05157 A25 1.81035 -0.00036 0.00000 -0.00219 -0.00217 1.80818 A26 1.60171 -0.00020 0.00000 -0.00189 -0.00189 1.59982 A27 1.76566 0.00021 0.00000 0.00024 0.00023 1.76589 A28 2.07130 0.00006 0.00000 0.00106 0.00105 2.07235 A29 2.08644 0.00011 0.00000 0.00073 0.00073 2.08716 A30 1.99901 0.00000 0.00000 0.00024 0.00024 1.99925 D1 1.12237 -0.00023 0.00000 0.00266 0.00266 1.12503 D2 -1.63356 -0.00025 0.00000 -0.01115 -0.01116 -1.64472 D3 3.06981 -0.00017 0.00000 0.00288 0.00288 3.07269 D4 0.31388 -0.00019 0.00000 -0.01093 -0.01094 0.30294 D5 -0.61913 0.00022 0.00000 0.00685 0.00685 -0.61227 D6 2.90813 0.00020 0.00000 -0.00696 -0.00697 2.90116 D7 0.00023 -0.00002 0.00000 0.00016 0.00016 0.00038 D8 -2.09621 0.00004 0.00000 0.00001 0.00001 -2.09621 D9 2.17217 0.00006 0.00000 0.00018 0.00018 2.17234 D10 -2.17172 -0.00007 0.00000 -0.00109 -0.00109 -2.17281 D11 2.01503 -0.00002 0.00000 -0.00123 -0.00124 2.01379 D12 0.00022 0.00000 0.00000 -0.00107 -0.00107 -0.00084 D13 2.09663 -0.00005 0.00000 -0.00068 -0.00068 2.09595 D14 0.00019 0.00000 0.00000 -0.00083 -0.00083 -0.00064 D15 -2.01461 0.00002 0.00000 -0.00067 -0.00066 -2.01527 D16 -1.12307 0.00016 0.00000 -0.00262 -0.00263 -1.12570 D17 -3.06460 -0.00012 0.00000 0.00037 0.00037 -3.06423 D18 0.62862 -0.00041 0.00000 -0.00827 -0.00828 0.62034 D19 1.63301 0.00019 0.00000 0.01133 0.01133 1.64433 D20 -0.30853 -0.00010 0.00000 0.01433 0.01433 -0.29420 D21 -2.89849 -0.00039 0.00000 0.00568 0.00568 -2.89281 D22 0.00000 0.00003 0.00000 0.00179 0.00179 0.00180 D23 2.10042 -0.00015 0.00000 0.00231 0.00231 2.10273 D24 -2.16772 -0.00014 0.00000 0.00243 0.00243 -2.16529 D25 2.16774 0.00018 0.00000 0.00238 0.00238 2.17012 D26 -2.01503 0.00001 0.00000 0.00290 0.00290 -2.01213 D27 0.00002 0.00001 0.00000 0.00302 0.00302 0.00303 D28 -2.09990 0.00015 0.00000 0.00234 0.00233 -2.09756 D29 0.00052 -0.00003 0.00000 0.00286 0.00285 0.00337 D30 2.01557 -0.00002 0.00000 0.00297 0.00297 2.01854 D31 1.12241 -0.00012 0.00000 0.00109 0.00110 1.12351 D32 -1.63230 -0.00018 0.00000 -0.01049 -0.01049 -1.64278 D33 -0.62859 0.00039 0.00000 0.00534 0.00535 -0.62324 D34 2.89989 0.00032 0.00000 -0.00624 -0.00624 2.89365 D35 3.06354 0.00019 0.00000 -0.00220 -0.00220 3.06135 D36 0.30883 0.00012 0.00000 -0.01378 -0.01378 0.29505 D37 -1.12211 0.00020 0.00000 -0.00290 -0.00290 -1.12501 D38 0.61938 -0.00023 0.00000 -0.00609 -0.00610 0.61328 D39 -3.06928 0.00013 0.00000 -0.00201 -0.00201 -3.07129 D40 1.63234 0.00027 0.00000 0.00860 0.00861 1.64094 D41 -2.90936 -0.00016 0.00000 0.00541 0.00541 -2.90395 D42 -0.31484 0.00020 0.00000 0.00950 0.00950 -0.30534 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.012794 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-2.159477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254230 -3.239982 0.559987 2 6 0 -4.134963 -2.182804 0.421798 3 6 0 -3.796548 -1.049798 -0.295260 4 6 0 -2.189452 -0.217242 0.818106 5 6 0 -2.036115 -1.097632 1.873483 6 6 0 -1.647464 -2.409074 1.670908 7 1 0 -3.522911 -4.078055 1.175870 8 1 0 -4.926540 -2.095114 1.146137 9 1 0 -2.549428 -0.866589 2.791040 10 1 0 -0.949754 -2.625235 0.883035 11 1 0 -1.600848 -3.083401 2.505760 12 1 0 -2.603337 -3.479699 -0.260503 13 1 0 -4.475945 -0.218143 -0.323041 14 1 0 -3.184780 -1.155933 -1.172092 15 1 0 -1.520534 -0.289933 -0.019489 16 1 0 -2.563936 0.772088 1.005230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382899 0.000000 3 C 2.412978 1.382895 0.000000 4 C 3.215173 2.793834 2.124969 0.000000 5 C 2.792622 2.773112 2.793717 1.382903 0.000000 6 C 2.122793 2.792691 3.214344 2.413535 1.382739 7 H 1.074182 2.129603 3.377786 4.100242 3.402961 8 H 2.109719 1.076546 2.108837 3.335515 3.143017 9 H 3.332768 3.140008 3.333785 2.108010 1.076468 10 H 2.406841 3.248698 3.460436 2.709151 2.120080 11 H 2.558168 3.402310 4.099067 3.377794 2.128969 12 H 1.074397 2.119752 2.707283 3.460972 3.248057 13 H 3.376956 2.128602 1.074244 2.555438 3.398674 14 H 2.710752 2.120801 1.074411 2.415099 3.255511 15 H 3.470488 3.257750 2.415303 1.074384 2.121685 16 H 4.095296 3.397043 2.555362 1.074256 2.127983 6 7 8 9 10 6 C 0.000000 7 H 2.558878 0.000000 8 H 3.335610 2.429633 0.000000 9 H 2.108909 3.724239 3.140962 0.000000 10 H 1.074369 2.969440 4.020582 3.048324 0.000000 11 H 1.074182 2.540132 3.726327 2.428053 1.807505 12 H 2.406299 1.807432 3.048440 4.017856 2.184519 13 H 4.095889 4.248991 2.425807 3.718797 4.436522 14 H 3.466460 3.763782 3.047947 4.024153 3.373089 15 H 2.713727 4.448400 4.027189 3.047988 2.567874 16 H 3.376809 4.946982 3.717876 2.423756 3.763285 11 12 13 14 15 11 H 0.000000 12 H 2.968880 0.000000 13 H 4.947524 3.761425 0.000000 14 H 4.444161 2.562998 1.807607 0.000000 15 H 3.766536 3.377153 2.971826 2.201855 0.000000 16 H 4.247813 4.436364 2.529948 2.973792 1.807381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063073 1.205385 0.177792 2 6 0 -1.386457 -0.001821 -0.414228 3 6 0 -1.060685 -1.207591 0.179396 4 6 0 1.064282 -1.205360 0.178120 5 6 0 1.386651 0.002195 -0.413748 6 6 0 1.059717 1.208170 0.178455 7 1 0 -1.273214 2.123432 -0.338830 8 1 0 -1.571886 -0.003478 -1.474684 9 1 0 1.569072 0.001808 -1.474647 10 1 0 1.090462 1.282675 1.249796 11 1 0 1.266916 2.126476 -0.338895 12 1 0 -1.094054 1.279128 1.249207 13 1 0 -1.262572 -2.125545 -0.340798 14 1 0 -1.098281 -1.283866 1.250437 15 1 0 1.103573 -1.285165 1.248815 16 1 0 1.267369 -2.121333 -0.345117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329114 3.7898788 2.3920333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1122861351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000120 -0.000188 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602735437 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370407 0.000098165 -0.000664411 2 6 -0.000149069 -0.000456240 -0.001311137 3 6 -0.001237099 -0.000779276 0.000134302 4 6 0.000519239 0.000251480 0.001355697 5 6 0.001054794 0.000321686 -0.000413131 6 6 0.000738629 0.001005981 0.000830092 7 1 -0.000152735 0.000150301 -0.000021302 8 1 0.000633213 0.000174902 0.000370338 9 1 -0.000411912 -0.000351915 -0.000275188 10 1 -0.000069413 0.000035926 -0.000079460 11 1 0.000003009 0.000162791 0.000026664 12 1 0.000062793 0.000082186 0.000037039 13 1 -0.000189204 -0.000314789 -0.000220186 14 1 0.000573285 0.000116653 0.000384768 15 1 -0.000417606 -0.000511817 -0.000301342 16 1 0.000412485 0.000013966 0.000147258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370407 RMS 0.000552783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334851 RMS 0.000311210 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22013 0.00472 0.00829 0.01436 0.02046 Eigenvalues --- 0.02833 0.04075 0.04711 0.05255 0.06107 Eigenvalues --- 0.06225 0.06465 0.06586 0.06699 0.07141 Eigenvalues --- 0.07858 0.07967 0.08237 0.08327 0.08656 Eigenvalues --- 0.09877 0.10062 0.14957 0.14973 0.15936 Eigenvalues --- 0.17726 0.19257 0.28621 0.34440 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34459 Eigenvalues --- 0.34500 0.34620 0.37424 0.38170 0.39526 Eigenvalues --- 0.41772 0.474671000.000001000.000001000.00000 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 R1 R10 1 0.58310 -0.57433 -0.17905 0.17207 -0.16722 R13 D4 D42 D3 D39 1 0.16607 0.15576 -0.14845 0.12696 -0.12315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05253 0.17207 -0.00019 -0.22013 2 R2 -0.58299 -0.57433 0.00014 0.00472 3 R3 0.00457 -0.00460 0.00017 0.00829 4 R4 0.00344 -0.00378 -0.00002 0.01436 5 R5 -0.05196 -0.17905 0.00005 0.02046 6 R6 0.00003 0.02288 0.00029 0.02833 7 R7 0.58433 0.58310 -0.00003 0.04075 8 R8 -0.00450 -0.00619 -0.00006 0.04711 9 R9 -0.00337 -0.00268 0.00002 0.05255 10 R10 -0.05241 -0.16722 -0.00015 0.06107 11 R11 -0.00337 -0.00319 0.00000 0.06225 12 R12 -0.00450 -0.00695 -0.00002 0.06465 13 R13 0.05214 0.16607 -0.00015 0.06586 14 R14 0.00003 0.01678 0.00040 0.06699 15 R15 0.00344 -0.00378 -0.00026 0.07141 16 R16 0.00457 -0.00467 -0.00007 0.07858 17 A1 0.10907 0.09933 -0.00035 0.07967 18 A2 -0.05283 -0.03987 0.00010 0.08237 19 A3 -0.02303 -0.02675 0.00010 0.08327 20 A4 0.05101 0.00631 0.00000 0.08656 21 A5 0.00897 0.04088 -0.00007 0.09877 22 A6 -0.01353 -0.01046 0.00012 0.10062 23 A7 0.00047 -0.04797 0.00009 0.14957 24 A8 -0.00793 0.02315 -0.00006 0.14973 25 A9 0.00763 0.01409 -0.00008 0.15936 26 A10 -0.11100 -0.09024 -0.00132 0.17726 27 A11 0.03737 0.03336 0.00001 0.19257 28 A12 0.00802 0.00810 0.00065 0.28621 29 A13 -0.03317 -0.02017 -0.00001 0.34440 30 A14 0.01056 0.00680 0.00000 0.34447 31 A15 0.02669 0.01414 0.00000 0.34447 32 A16 -0.10994 -0.09751 0.00000 0.34450 33 A17 -0.00777 -0.00769 0.00000 0.34454 34 A18 -0.05123 -0.03309 0.00002 0.34454 35 A19 0.02340 0.01537 -0.00010 0.34459 36 A20 0.05221 0.04824 -0.00011 0.34500 37 A21 0.01366 0.00929 0.00005 0.34620 38 A22 -0.00023 -0.05092 -0.00006 0.37424 39 A23 0.00790 0.01322 0.00035 0.38170 40 A24 -0.00758 0.02805 -0.00007 0.39526 41 A25 0.11021 0.10532 -0.00001 0.41772 42 A26 -0.00973 0.02980 -0.00236 0.47467 43 A27 0.03302 -0.00459 0.000001000.00000 44 A28 -0.00760 -0.02824 0.000001000.00000 45 A29 -0.03777 -0.02931 0.000001000.00000 46 A30 -0.02662 -0.01204 0.000001000.00000 47 D1 0.05679 0.06816 0.000001000.00000 48 D2 0.05473 0.09695 0.000001000.00000 49 D3 0.17201 0.12696 0.000001000.00000 50 D4 0.16996 0.15576 0.000001000.00000 51 D5 -0.01107 -0.03057 0.000001000.00000 52 D6 -0.01312 -0.00178 0.000001000.00000 53 D7 0.00029 -0.00073 0.000001000.00000 54 D8 -0.00807 0.00158 0.000001000.00000 55 D9 0.01738 0.00759 0.000001000.00000 56 D10 -0.00761 0.00022 0.000001000.00000 57 D11 -0.01596 0.00253 0.000001000.00000 58 D12 0.00948 0.00855 0.000001000.00000 59 D13 -0.00222 0.00063 0.000001000.00000 60 D14 -0.01058 0.00295 0.000001000.00000 61 D15 0.01487 0.00896 0.000001000.00000 62 D16 0.05441 0.03289 0.000001000.00000 63 D17 0.15557 0.10526 0.000001000.00000 64 D18 0.00305 -0.01045 0.000001000.00000 65 D19 0.05329 0.00598 0.000001000.00000 66 D20 0.15445 0.07834 0.000001000.00000 67 D21 0.00193 -0.03736 0.000001000.00000 68 D22 -0.00019 -0.00468 0.000001000.00000 69 D23 0.00182 -0.00876 0.000001000.00000 70 D24 0.00734 -0.00534 0.000001000.00000 71 D25 -0.01699 -0.01219 0.000001000.00000 72 D26 -0.01499 -0.01627 0.000001000.00000 73 D27 -0.00946 -0.01284 0.000001000.00000 74 D28 0.00849 0.00125 0.000001000.00000 75 D29 0.01049 -0.00283 0.000001000.00000 76 D30 0.01602 0.00059 0.000001000.00000 77 D31 -0.05516 -0.02845 0.000001000.00000 78 D32 -0.05388 -0.00624 0.000001000.00000 79 D33 0.01236 0.03423 0.000001000.00000 80 D34 0.01365 0.05645 0.000001000.00000 81 D35 -0.17077 -0.11473 0.000001000.00000 82 D36 -0.16948 -0.09251 0.000001000.00000 83 D37 -0.05600 -0.06875 0.000001000.00000 84 D38 -0.00434 0.02003 0.000001000.00000 85 D39 -0.15669 -0.12315 0.000001000.00000 86 D40 -0.05411 -0.09405 0.000001000.00000 87 D41 -0.00246 -0.00527 0.000001000.00000 88 D42 -0.15480 -0.14845 0.000001000.00000 RFO step: Lambda0=1.634837195D-07 Lambda=-4.06052306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00452993 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 -0.00091 0.00000 -0.00207 -0.00207 2.61123 R2 4.01150 0.00133 0.00000 0.01098 0.01098 4.02248 R3 2.02991 -0.00009 0.00000 -0.00036 -0.00036 2.02955 R4 2.03032 -0.00001 0.00000 -0.00002 -0.00002 2.03030 R5 2.61329 -0.00091 0.00000 -0.00273 -0.00273 2.61057 R6 2.03438 -0.00020 0.00000 0.00035 0.00035 2.03472 R7 4.01561 0.00109 0.00000 0.01438 0.01438 4.02999 R8 2.03003 -0.00012 0.00000 -0.00052 -0.00052 2.02951 R9 2.03034 0.00000 0.00000 -0.00007 -0.00007 2.03027 R10 2.61331 -0.00088 0.00000 -0.00260 -0.00260 2.61070 R11 2.03029 0.00001 0.00000 -0.00007 -0.00007 2.03023 R12 2.03005 -0.00011 0.00000 -0.00050 -0.00050 2.02955 R13 2.61300 -0.00078 0.00000 -0.00165 -0.00164 2.61135 R14 2.03423 -0.00011 0.00000 0.00048 0.00048 2.03471 R15 2.03026 0.00001 0.00000 0.00003 0.00003 2.03029 R16 2.02991 -0.00008 0.00000 -0.00035 -0.00035 2.02956 A1 1.80814 0.00015 0.00000 0.00098 0.00098 1.80912 A2 2.08797 -0.00014 0.00000 -0.00026 -0.00026 2.08771 A3 2.07155 0.00002 0.00000 0.00030 0.00030 2.07185 A4 1.76670 0.00010 0.00000 -0.00079 -0.00079 1.76591 A5 1.59923 -0.00019 0.00000 -0.00231 -0.00231 1.59693 A6 1.99908 0.00009 0.00000 0.00103 0.00103 2.00011 A7 2.12033 -0.00003 0.00000 -0.00236 -0.00237 2.11796 A8 2.05254 -0.00008 0.00000 0.00185 0.00184 2.05438 A9 2.05114 0.00001 0.00000 0.00301 0.00300 2.05414 A10 1.80740 0.00017 0.00000 -0.00012 -0.00012 1.80728 A11 2.08624 -0.00011 0.00000 0.00129 0.00128 2.08753 A12 2.07324 0.00005 0.00000 0.00126 0.00125 2.07449 A13 1.76047 0.00025 0.00000 -0.00158 -0.00157 1.75890 A14 1.60647 -0.00051 0.00000 -0.00768 -0.00768 1.59879 A15 1.99927 0.00010 0.00000 0.00221 0.00219 2.00146 A16 1.80728 0.00016 0.00000 0.00002 0.00002 1.80729 A17 1.60670 -0.00051 0.00000 -0.00763 -0.00762 1.59908 A18 1.76038 0.00027 0.00000 -0.00122 -0.00122 1.75916 A19 2.07471 0.00002 0.00000 0.00318 0.00316 2.07787 A20 2.08520 -0.00010 0.00000 -0.00087 -0.00087 2.08433 A21 1.99890 0.00012 0.00000 0.00228 0.00226 2.00116 A22 2.12135 -0.00002 0.00000 -0.00058 -0.00059 2.12076 A23 2.04991 0.00003 0.00000 0.00181 0.00181 2.05171 A24 2.05157 -0.00009 0.00000 0.00062 0.00062 2.05219 A25 1.80818 0.00007 0.00000 0.00012 0.00012 1.80830 A26 1.59982 -0.00017 0.00000 -0.00115 -0.00115 1.59867 A27 1.76589 0.00015 0.00000 -0.00112 -0.00112 1.76477 A28 2.07235 0.00002 0.00000 0.00170 0.00170 2.07405 A29 2.08716 -0.00011 0.00000 -0.00163 -0.00164 2.08553 A30 1.99925 0.00007 0.00000 0.00117 0.00117 2.00041 D1 1.12503 -0.00029 0.00000 -0.00023 -0.00023 1.12480 D2 -1.64472 0.00000 0.00000 -0.00845 -0.00844 -1.65316 D3 3.07269 -0.00013 0.00000 -0.00065 -0.00065 3.07204 D4 0.30294 0.00016 0.00000 -0.00886 -0.00886 0.29408 D5 -0.61227 -0.00015 0.00000 0.00182 0.00183 -0.61045 D6 2.90116 0.00014 0.00000 -0.00639 -0.00639 2.89478 D7 0.00038 0.00000 0.00000 0.00216 0.00216 0.00254 D8 -2.09621 0.00002 0.00000 0.00071 0.00071 -2.09550 D9 2.17234 -0.00003 0.00000 -0.00008 -0.00008 2.17226 D10 -2.17281 0.00005 0.00000 0.00238 0.00239 -2.17042 D11 2.01379 0.00007 0.00000 0.00093 0.00093 2.01473 D12 -0.00084 0.00002 0.00000 0.00014 0.00014 -0.00070 D13 2.09595 -0.00001 0.00000 0.00196 0.00196 2.09791 D14 -0.00064 0.00001 0.00000 0.00051 0.00051 -0.00013 D15 -2.01527 -0.00004 0.00000 -0.00028 -0.00028 -2.01555 D16 -1.12570 0.00026 0.00000 -0.00265 -0.00265 -1.12834 D17 -3.06423 -0.00011 0.00000 -0.00122 -0.00122 -3.06545 D18 0.62034 -0.00023 0.00000 -0.01144 -0.01144 0.60891 D19 1.64433 -0.00004 0.00000 0.00532 0.00533 1.64966 D20 -0.29420 -0.00042 0.00000 0.00675 0.00676 -0.28744 D21 -2.89281 -0.00054 0.00000 -0.00346 -0.00346 -2.89627 D22 0.00180 0.00000 0.00000 0.00457 0.00458 0.00637 D23 2.10273 -0.00011 0.00000 0.00560 0.00561 2.10834 D24 -2.16529 -0.00007 0.00000 0.00603 0.00604 -2.15925 D25 2.17012 0.00005 0.00000 0.00528 0.00528 2.17540 D26 -2.01213 -0.00005 0.00000 0.00631 0.00631 -2.00582 D27 0.00303 -0.00002 0.00000 0.00674 0.00675 0.00978 D28 -2.09756 0.00007 0.00000 0.00558 0.00558 -2.09198 D29 0.00337 -0.00004 0.00000 0.00661 0.00661 0.00999 D30 2.01854 0.00000 0.00000 0.00704 0.00705 2.02559 D31 1.12351 -0.00025 0.00000 -0.00236 -0.00236 1.12115 D32 -1.64278 0.00000 0.00000 -0.00804 -0.00804 -1.65082 D33 -0.62324 0.00025 0.00000 0.00563 0.00564 -0.61759 D34 2.89365 0.00050 0.00000 -0.00005 -0.00004 2.89361 D35 3.06135 0.00014 0.00000 -0.00428 -0.00428 3.05707 D36 0.29505 0.00039 0.00000 -0.00996 -0.00996 0.28509 D37 -1.12501 0.00028 0.00000 -0.00113 -0.00112 -1.12614 D38 0.61328 0.00013 0.00000 -0.00185 -0.00185 0.61143 D39 -3.07129 0.00010 0.00000 0.00098 0.00098 -3.07031 D40 1.64094 0.00006 0.00000 0.00480 0.00481 1.64575 D41 -2.90395 -0.00010 0.00000 0.00408 0.00408 -2.89987 D42 -0.30534 -0.00012 0.00000 0.00691 0.00691 -0.29843 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.017220 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-2.025694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.257993 -3.239434 0.559117 2 6 0 -4.138273 -2.183306 0.420970 3 6 0 -3.798102 -1.053377 -0.297330 4 6 0 -2.187278 -0.216122 0.821664 5 6 0 -2.032912 -1.096525 1.875074 6 6 0 -1.644619 -2.406812 1.670295 7 1 0 -3.525922 -4.076445 1.176436 8 1 0 -4.934546 -2.097845 1.140687 9 1 0 -2.540316 -0.865058 2.796103 10 1 0 -0.949238 -2.623780 0.880566 11 1 0 -1.598308 -3.081144 2.504921 12 1 0 -2.606573 -3.478980 -0.260991 13 1 0 -4.475387 -0.220470 -0.328294 14 1 0 -3.177786 -1.159668 -1.168073 15 1 0 -1.524209 -0.288850 -0.020522 16 1 0 -2.565324 0.771269 1.010346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381805 0.000000 3 C 2.409162 1.381453 0.000000 4 C 3.218039 2.799420 2.132580 0.000000 5 C 2.797253 2.779938 2.799482 1.381525 0.000000 6 C 2.128603 2.798049 3.215715 2.411177 1.381868 7 H 1.073991 2.128304 3.374168 4.101210 3.405451 8 H 2.110042 1.076729 2.109576 3.345166 3.156175 9 H 3.340183 3.151587 3.344671 2.108119 1.076722 10 H 2.410955 3.251951 3.459715 2.707956 2.120354 11 H 2.562374 3.405934 4.099212 3.374699 2.127040 12 H 1.074387 2.118950 2.702704 3.463263 3.250839 13 H 3.373973 2.127856 1.073969 2.560833 3.404113 14 H 2.704634 2.120243 1.074375 2.414629 3.251994 15 H 3.471013 3.258406 2.414894 1.074349 2.122357 16 H 4.095014 3.398684 2.561073 1.073993 2.125999 6 7 8 9 10 6 C 0.000000 7 H 2.563371 0.000000 8 H 3.346575 2.429065 0.000000 9 H 2.108726 3.729309 3.161092 0.000000 10 H 1.074383 2.972721 4.028268 3.048592 0.000000 11 H 1.073997 2.543853 3.736106 2.425531 1.808038 12 H 2.409308 1.807861 3.048228 4.022785 2.186613 13 H 4.097280 4.246674 2.427606 3.731200 4.435196 14 H 3.458656 3.758392 3.049058 4.025898 3.362584 15 H 2.712770 4.448082 4.031286 3.049240 2.567965 16 H 3.373934 4.944761 3.723173 2.422214 3.762304 11 12 13 14 15 11 H 0.000000 12 H 2.970714 0.000000 13 H 4.948550 3.756978 0.000000 14 H 4.435955 2.555052 1.808616 0.000000 15 H 3.765668 3.377316 2.967971 2.193060 0.000000 16 H 4.243814 4.436509 2.534531 2.974749 1.808442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067598 1.202535 0.176449 2 6 0 -1.389769 -0.004022 -0.415000 3 6 0 -1.062897 -1.206619 0.181093 4 6 0 1.069675 -1.203258 0.176367 5 6 0 1.390156 0.004197 -0.413511 6 6 0 1.060995 1.207901 0.180044 7 1 0 -1.277265 2.120017 -0.340969 8 1 0 -1.582372 -0.006645 -1.474359 9 1 0 1.578694 0.006158 -1.473596 10 1 0 1.088938 1.282047 1.251502 11 1 0 1.266578 2.126281 -0.337434 12 1 0 -1.097665 1.276400 1.247873 13 1 0 -1.263419 -2.126631 -0.335413 14 1 0 -1.090480 -1.278638 1.252696 15 1 0 1.102561 -1.285878 1.247030 16 1 0 1.271054 -2.117513 -0.349984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419381 3.7716483 2.3873572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0245388397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000041 -0.000609 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602751979 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034851 -0.000828241 0.000182678 2 6 -0.000493876 0.000076615 -0.001220963 3 6 -0.001214661 0.000066407 0.000049628 4 6 0.000060919 0.000896043 0.001022505 5 6 0.000664042 0.000601778 -0.000388135 6 6 0.000343881 -0.000483965 0.000701347 7 1 -0.000110962 -0.000092282 -0.000075815 8 1 0.000916023 0.000366304 0.000345373 9 1 -0.000511322 -0.000394869 -0.000594393 10 1 -0.000139266 0.000067979 -0.000038441 11 1 0.000220526 -0.000082245 0.000022224 12 1 0.000065278 0.000049503 0.000115821 13 1 -0.000243403 -0.000155165 -0.000378102 14 1 0.000216742 0.000043654 0.000302239 15 1 -0.000286535 -0.000434979 -0.000003229 16 1 0.000547467 0.000303462 -0.000042737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220963 RMS 0.000470292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906740 RMS 0.000264403 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21905 0.00337 0.01187 0.01547 0.02044 Eigenvalues --- 0.02550 0.04066 0.04825 0.05242 0.06129 Eigenvalues --- 0.06241 0.06412 0.06528 0.06598 0.07056 Eigenvalues --- 0.07838 0.07886 0.08251 0.08347 0.08670 Eigenvalues --- 0.09870 0.10095 0.14985 0.15004 0.15939 Eigenvalues --- 0.17847 0.19243 0.28576 0.34442 0.34447 Eigenvalues --- 0.34447 0.34451 0.34454 0.34454 0.34477 Eigenvalues --- 0.34501 0.34620 0.37481 0.38172 0.39703 Eigenvalues --- 0.41954 0.471391000.000001000.000001000.00000 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 R1 R10 1 0.60236 -0.56242 -0.18219 0.17119 -0.16993 R13 D4 D42 D3 D35 1 0.16518 0.14188 -0.13602 0.12447 -0.12060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 0.17119 0.00045 -0.21905 2 R2 -0.58269 -0.56242 0.00009 0.00337 3 R3 0.00459 -0.00459 0.00004 0.01187 4 R4 0.00346 -0.00372 -0.00004 0.01547 5 R5 -0.05190 -0.18219 0.00012 0.02044 6 R6 0.00004 0.02134 0.00051 0.02550 7 R7 0.58443 0.60236 0.00002 0.04066 8 R8 -0.00449 -0.00636 -0.00026 0.04825 9 R9 -0.00336 -0.00279 0.00005 0.05242 10 R10 -0.05246 -0.16993 0.00005 0.06129 11 R11 -0.00336 -0.00332 -0.00005 0.06241 12 R12 -0.00449 -0.00694 -0.00005 0.06412 13 R13 0.05220 0.16518 0.00007 0.06528 14 R14 0.00004 0.01581 0.00006 0.06598 15 R15 0.00346 -0.00368 -0.00014 0.07056 16 R16 0.00459 -0.00457 -0.00008 0.07838 17 A1 0.10898 0.10243 -0.00011 0.07886 18 A2 -0.05266 -0.04152 -0.00006 0.08251 19 A3 -0.02296 -0.02650 -0.00009 0.08347 20 A4 0.05091 0.00873 -0.00004 0.08670 21 A5 0.00919 0.03909 -0.00006 0.09870 22 A6 -0.01338 -0.01072 0.00008 0.10095 23 A7 0.00028 -0.04463 0.00001 0.14985 24 A8 -0.00793 0.02336 0.00003 0.15004 25 A9 0.00784 0.01449 0.00008 0.15939 26 A10 -0.11115 -0.08911 -0.00014 0.17847 27 A11 0.03710 0.03276 -0.00003 0.19243 28 A12 0.00728 0.00803 0.00148 0.28576 29 A13 -0.03294 -0.01767 -0.00005 0.34442 30 A14 0.01063 0.00212 0.00000 0.34447 31 A15 0.02632 0.01423 0.00000 0.34447 32 A16 -0.11018 -0.09658 -0.00001 0.34451 33 A17 -0.00745 -0.01078 0.00000 0.34454 34 A18 -0.05109 -0.02909 0.00001 0.34454 35 A19 0.02267 0.01682 -0.00021 0.34477 36 A20 0.05179 0.04495 0.00004 0.34501 37 A21 0.01310 0.00894 0.00000 0.34620 38 A22 -0.00002 -0.04429 -0.00099 0.37481 39 A23 0.00786 0.01196 0.00029 0.38172 40 A24 -0.00772 0.02613 0.00098 0.39703 41 A25 0.11021 0.10711 0.00105 0.41954 42 A26 -0.00976 0.02981 -0.00034 0.47139 43 A27 0.03312 -0.00249 0.000001000.00000 44 A28 -0.00743 -0.02664 0.000001000.00000 45 A29 -0.03768 -0.03199 0.000001000.00000 46 A30 -0.02655 -0.01258 0.000001000.00000 47 D1 0.05724 0.06130 0.000001000.00000 48 D2 0.05506 0.07871 0.000001000.00000 49 D3 0.17230 0.12447 0.000001000.00000 50 D4 0.17013 0.14188 0.000001000.00000 51 D5 -0.01084 -0.03723 0.000001000.00000 52 D6 -0.01302 -0.01983 0.000001000.00000 53 D7 0.00050 0.00211 0.000001000.00000 54 D8 -0.00795 0.00252 0.000001000.00000 55 D9 0.01744 0.00886 0.000001000.00000 56 D10 -0.00748 0.00262 0.000001000.00000 57 D11 -0.01593 0.00303 0.000001000.00000 58 D12 0.00946 0.00938 0.000001000.00000 59 D13 -0.00213 0.00352 0.000001000.00000 60 D14 -0.01057 0.00392 0.000001000.00000 61 D15 0.01481 0.01027 0.000001000.00000 62 D16 0.05427 0.03662 0.000001000.00000 63 D17 0.15554 0.10548 0.000001000.00000 64 D18 0.00276 -0.01155 0.000001000.00000 65 D19 0.05329 0.02099 0.000001000.00000 66 D20 0.15457 0.08985 0.000001000.00000 67 D21 0.00178 -0.02718 0.000001000.00000 68 D22 -0.00028 0.00154 0.000001000.00000 69 D23 0.00195 -0.00095 0.000001000.00000 70 D24 0.00747 0.00224 0.000001000.00000 71 D25 -0.01715 -0.00497 0.000001000.00000 72 D26 -0.01492 -0.00746 0.000001000.00000 73 D27 -0.00940 -0.00427 0.000001000.00000 74 D28 0.00820 0.00794 0.000001000.00000 75 D29 0.01043 0.00545 0.000001000.00000 76 D30 0.01595 0.00864 0.000001000.00000 77 D31 -0.05508 -0.03854 0.000001000.00000 78 D32 -0.05390 -0.02571 0.000001000.00000 79 D33 0.01271 0.02699 0.000001000.00000 80 D34 0.01390 0.03983 0.000001000.00000 81 D35 -0.17068 -0.12060 0.000001000.00000 82 D36 -0.16949 -0.10777 0.000001000.00000 83 D37 -0.05633 -0.06360 0.000001000.00000 84 D38 -0.00444 0.02704 0.000001000.00000 85 D39 -0.15685 -0.12031 0.000001000.00000 86 D40 -0.05437 -0.07931 0.000001000.00000 87 D41 -0.00247 0.01133 0.000001000.00000 88 D42 -0.15488 -0.13602 0.000001000.00000 RFO step: Lambda0=9.326114665D-07 Lambda=-3.20447315D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378076 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00070 0.00000 0.00132 0.00132 2.61255 R2 4.02248 0.00031 0.00000 0.00720 0.00720 4.02968 R3 2.02955 0.00006 0.00000 0.00008 0.00008 2.02963 R4 2.03030 -0.00006 0.00000 -0.00021 -0.00021 2.03009 R5 2.61057 -0.00012 0.00000 0.00019 0.00019 2.61076 R6 2.03472 -0.00042 0.00000 -0.00061 -0.00061 2.03411 R7 4.02999 0.00091 0.00000 0.00581 0.00581 4.03580 R8 2.02951 0.00004 0.00000 0.00001 0.00001 2.02952 R9 2.03027 -0.00012 0.00000 -0.00047 -0.00047 2.02980 R10 2.61070 -0.00007 0.00000 0.00043 0.00043 2.61113 R11 2.03023 -0.00014 0.00000 -0.00054 -0.00054 2.02969 R12 2.02955 0.00008 0.00000 0.00013 0.00013 2.02968 R13 2.61135 0.00057 0.00000 0.00078 0.00078 2.61213 R14 2.03471 -0.00035 0.00000 -0.00053 -0.00053 2.03418 R15 2.03029 -0.00008 0.00000 -0.00026 -0.00026 2.03003 R16 2.02956 0.00008 0.00000 0.00016 0.00016 2.02972 A1 1.80912 -0.00016 0.00000 -0.00241 -0.00241 1.80671 A2 2.08771 0.00002 0.00000 0.00117 0.00116 2.08888 A3 2.07185 0.00002 0.00000 0.00072 0.00072 2.07257 A4 1.76591 0.00011 0.00000 -0.00202 -0.00201 1.76390 A5 1.59693 0.00002 0.00000 -0.00030 -0.00030 1.59663 A6 2.00011 -0.00002 0.00000 0.00061 0.00060 2.00071 A7 2.11796 0.00085 0.00000 0.00229 0.00229 2.12025 A8 2.05438 -0.00042 0.00000 -0.00085 -0.00085 2.05353 A9 2.05414 -0.00048 0.00000 -0.00074 -0.00074 2.05340 A10 1.80728 -0.00021 0.00000 -0.00265 -0.00265 1.80463 A11 2.08753 0.00008 0.00000 0.00275 0.00275 2.09027 A12 2.07449 -0.00007 0.00000 -0.00113 -0.00114 2.07335 A13 1.75890 0.00032 0.00000 0.00054 0.00054 1.75944 A14 1.59879 -0.00011 0.00000 -0.00231 -0.00231 1.59648 A15 2.00146 -0.00002 0.00000 0.00055 0.00055 2.00201 A16 1.80729 -0.00022 0.00000 -0.00222 -0.00222 1.80508 A17 1.59908 -0.00012 0.00000 -0.00321 -0.00321 1.59587 A18 1.75916 0.00035 0.00000 0.00156 0.00156 1.76071 A19 2.07787 -0.00012 0.00000 0.00014 0.00013 2.07800 A20 2.08433 0.00012 0.00000 0.00132 0.00132 2.08565 A21 2.00116 -0.00001 0.00000 0.00047 0.00047 2.00163 A22 2.12076 0.00088 0.00000 0.00341 0.00341 2.12417 A23 2.05171 -0.00046 0.00000 -0.00099 -0.00099 2.05072 A24 2.05219 -0.00044 0.00000 -0.00170 -0.00170 2.05049 A25 1.80830 -0.00017 0.00000 -0.00313 -0.00313 1.80517 A26 1.59867 0.00001 0.00000 0.00077 0.00078 1.59944 A27 1.76477 0.00013 0.00000 -0.00246 -0.00246 1.76231 A28 2.07405 -0.00004 0.00000 0.00058 0.00057 2.07463 A29 2.08553 0.00008 0.00000 0.00133 0.00132 2.08685 A30 2.00041 -0.00003 0.00000 0.00066 0.00065 2.00107 D1 1.12480 -0.00008 0.00000 0.00198 0.00198 1.12678 D2 -1.65316 0.00019 0.00000 -0.00002 -0.00002 -1.65319 D3 3.07204 -0.00004 0.00000 -0.00167 -0.00168 3.07036 D4 0.29408 0.00023 0.00000 -0.00368 -0.00368 0.29039 D5 -0.61045 -0.00001 0.00000 0.00354 0.00354 -0.60691 D6 2.89478 0.00026 0.00000 0.00153 0.00153 2.89631 D7 0.00254 -0.00002 0.00000 0.00409 0.00409 0.00663 D8 -2.09550 0.00005 0.00000 0.00380 0.00380 -2.09170 D9 2.17226 0.00006 0.00000 0.00325 0.00326 2.17552 D10 -2.17042 -0.00002 0.00000 0.00465 0.00464 -2.16578 D11 2.01473 0.00004 0.00000 0.00436 0.00436 2.01908 D12 -0.00070 0.00006 0.00000 0.00381 0.00381 0.00311 D13 2.09791 -0.00002 0.00000 0.00434 0.00434 2.10225 D14 -0.00013 0.00004 0.00000 0.00406 0.00406 0.00393 D15 -2.01555 0.00006 0.00000 0.00351 0.00351 -2.01204 D16 -1.12834 0.00013 0.00000 -0.00665 -0.00665 -1.13500 D17 -3.06545 -0.00016 0.00000 -0.00677 -0.00676 -3.07221 D18 0.60891 -0.00014 0.00000 -0.01137 -0.01137 0.59754 D19 1.64966 -0.00012 0.00000 -0.00466 -0.00467 1.64500 D20 -0.28744 -0.00041 0.00000 -0.00478 -0.00478 -0.29222 D21 -2.89627 -0.00040 0.00000 -0.00938 -0.00938 -2.90565 D22 0.00637 -0.00001 0.00000 0.00552 0.00552 0.01189 D23 2.10834 -0.00020 0.00000 0.00433 0.00433 2.11267 D24 -2.15925 -0.00020 0.00000 0.00428 0.00428 -2.15496 D25 2.17540 0.00013 0.00000 0.00773 0.00772 2.18312 D26 -2.00582 -0.00007 0.00000 0.00654 0.00654 -1.99928 D27 0.00978 -0.00006 0.00000 0.00649 0.00649 0.01627 D28 -2.09198 0.00013 0.00000 0.00784 0.00784 -2.08414 D29 0.00999 -0.00007 0.00000 0.00665 0.00665 0.01664 D30 2.02559 -0.00006 0.00000 0.00660 0.00660 2.03219 D31 1.12115 -0.00007 0.00000 0.00118 0.00117 1.12233 D32 -1.65082 0.00008 0.00000 -0.00061 -0.00061 -1.65144 D33 -0.61759 0.00024 0.00000 0.00629 0.00629 -0.61130 D34 2.89361 0.00040 0.00000 0.00451 0.00451 2.89812 D35 3.05707 0.00026 0.00000 0.00219 0.00219 3.05926 D36 0.28509 0.00042 0.00000 0.00040 0.00040 0.28549 D37 -1.12614 0.00008 0.00000 -0.00549 -0.00549 -1.13162 D38 0.61143 -0.00002 0.00000 -0.00624 -0.00625 0.60519 D39 -3.07031 0.00000 0.00000 -0.00087 -0.00087 -3.07118 D40 1.64575 -0.00008 0.00000 -0.00356 -0.00356 1.64219 D41 -2.89987 -0.00018 0.00000 -0.00431 -0.00432 -2.90419 D42 -0.29843 -0.00016 0.00000 0.00106 0.00106 -0.29737 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.014474 0.001800 NO RMS Displacement 0.003784 0.001200 NO Predicted change in Energy=-1.557493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260294 -3.241366 0.559732 2 6 0 -4.137487 -2.181729 0.421852 3 6 0 -3.798240 -1.053480 -0.299715 4 6 0 -2.188178 -0.213081 0.823868 5 6 0 -2.033830 -1.097694 1.874048 6 6 0 -1.641503 -2.407199 1.669178 7 1 0 -3.527596 -4.075745 1.180944 8 1 0 -4.931642 -2.093384 1.143072 9 1 0 -2.542954 -0.869867 2.794707 10 1 0 -0.947571 -2.622975 0.878038 11 1 0 -1.595064 -3.083137 2.502603 12 1 0 -2.609941 -3.483829 -0.260220 13 1 0 -4.474970 -0.220328 -0.335953 14 1 0 -3.173205 -1.162221 -1.166464 15 1 0 -1.526887 -0.284010 -0.019505 16 1 0 -2.567423 0.773496 1.014787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382501 0.000000 3 C 2.411406 1.381555 0.000000 4 C 3.223308 2.799464 2.135652 0.000000 5 C 2.797672 2.776576 2.800061 1.381753 0.000000 6 C 2.132414 2.799391 3.218790 2.414033 1.382279 7 H 1.074031 2.129667 3.376342 4.103866 3.403016 8 H 2.109871 1.076405 2.108942 3.341262 3.150085 9 H 3.336720 3.145467 3.344384 2.107472 1.076441 10 H 2.415039 3.252440 3.460741 2.711020 2.120961 11 H 2.563742 3.406754 4.102009 3.377448 2.128281 12 H 1.074275 2.119924 2.705588 3.471444 3.252790 13 H 3.377035 2.129615 1.073974 2.564110 3.407791 14 H 2.703734 2.119430 1.074126 2.415071 3.247622 15 H 3.476517 3.257510 2.414467 1.074065 2.122408 16 H 4.099544 3.398533 2.565281 1.074062 2.127064 6 7 8 9 10 6 C 0.000000 7 H 2.565105 0.000000 8 H 3.346682 2.429513 0.000000 9 H 2.107799 3.721748 3.151306 0.000000 10 H 1.074246 2.976377 4.027845 3.048320 0.000000 11 H 1.074079 2.542978 3.736401 2.425362 1.808372 12 H 2.412381 1.808151 3.048419 4.021177 2.190930 13 H 4.102620 4.250028 2.429898 3.735722 4.437232 14 H 3.454988 3.758262 3.048462 4.021636 3.356670 15 H 2.715275 4.452097 4.027131 3.048837 2.571370 16 H 3.376740 4.946178 3.718197 2.422674 3.765452 11 12 13 14 15 11 H 0.000000 12 H 2.970475 0.000000 13 H 4.954487 3.759589 0.000000 14 H 4.431986 2.555074 1.808730 0.000000 15 H 3.768393 3.386708 2.965703 2.190236 0.000000 16 H 4.246491 4.444352 2.539866 2.978561 1.808534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071737 1.202409 0.174437 2 6 0 -1.388077 -0.007284 -0.415378 3 6 0 -1.062234 -1.208962 0.183361 4 6 0 1.073391 -1.203446 0.174006 5 6 0 1.388462 0.006982 -0.413221 6 6 0 1.060646 1.210539 0.182331 7 1 0 -1.279417 2.118489 -0.346341 8 1 0 -1.577215 -0.012222 -1.475024 9 1 0 1.574000 0.011633 -1.473541 10 1 0 1.087171 1.283221 1.253787 11 1 0 1.263505 2.130123 -0.334253 12 1 0 -1.103740 1.279081 1.245495 13 1 0 -1.263492 -2.131471 -0.328393 14 1 0 -1.084948 -1.275906 1.255158 15 1 0 1.105227 -1.288069 1.244259 16 1 0 1.276196 -2.116302 -0.354364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344145 3.7702538 2.3847914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9363153068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000004 -0.000845 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602770330 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027664 0.000269452 0.000303665 2 6 -0.000488183 -0.000408600 -0.001596557 3 6 -0.000824337 -0.000560368 0.000404036 4 6 0.000062036 0.000089852 0.001164638 5 6 0.001153279 0.000607109 -0.000253520 6 6 -0.000307745 0.000119898 0.000295074 7 1 -0.000263862 0.000003232 -0.000189824 8 1 0.000641413 0.000326016 0.000430236 9 1 -0.000546530 -0.000268031 -0.000356204 10 1 -0.000056012 0.000040649 -0.000098332 11 1 0.000234854 0.000129044 0.000014277 12 1 0.000081973 0.000034843 0.000051540 13 1 -0.000220921 -0.000247864 -0.000125954 14 1 0.000112402 0.000053763 -0.000011832 15 1 -0.000031837 -0.000320808 -0.000064460 16 1 0.000481136 0.000131812 0.000033216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596557 RMS 0.000445037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038414 RMS 0.000211715 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 --- -0.21870 0.00112 0.01405 0.01788 0.01883 Eigenvalues --- 0.02079 0.04051 0.04617 0.05236 0.06119 Eigenvalues --- 0.06249 0.06427 0.06572 0.06587 0.07071 Eigenvalues --- 0.07833 0.07880 0.08247 0.08342 0.08668 Eigenvalues --- 0.09834 0.10090 0.15005 0.15020 0.15899 Eigenvalues --- 0.18113 0.19238 0.28089 0.34439 0.34447 Eigenvalues --- 0.34447 0.34451 0.34454 0.34454 0.34490 Eigenvalues --- 0.34507 0.34620 0.37373 0.38122 0.39731 Eigenvalues --- 0.41969 0.472581000.000001000.000001000.00000 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 R1 R10 1 0.61374 -0.55015 -0.18330 0.17238 -0.17055 R13 D42 D4 D35 D39 1 0.16558 -0.12748 0.12464 -0.12156 -0.12058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 0.17238 0.00063 -0.21870 2 R2 -0.58302 -0.55015 -0.00001 0.00112 3 R3 0.00457 -0.00455 0.00003 0.01405 4 R4 0.00344 -0.00404 -0.00032 0.01788 5 R5 -0.05188 -0.18330 0.00044 0.01883 6 R6 0.00003 0.02028 0.00010 0.02079 7 R7 0.58414 0.61374 0.00001 0.04051 8 R8 -0.00450 -0.00663 -0.00002 0.04617 9 R9 -0.00338 -0.00370 0.00003 0.05236 10 R10 -0.05257 -0.17055 -0.00004 0.06119 11 R11 -0.00338 -0.00444 -0.00002 0.06249 12 R12 -0.00450 -0.00699 0.00002 0.06427 13 R13 0.05217 0.16558 0.00006 0.06572 14 R14 0.00003 0.01503 0.00006 0.06587 15 R15 0.00344 -0.00405 -0.00007 0.07071 16 R16 0.00457 -0.00442 -0.00004 0.07833 17 A1 0.10910 0.10091 -0.00005 0.07880 18 A2 -0.05212 -0.03964 -0.00004 0.08247 19 A3 -0.02276 -0.02555 -0.00005 0.08342 20 A4 0.05082 0.00660 0.00002 0.08668 21 A5 0.00894 0.03702 0.00000 0.09834 22 A6 -0.01317 -0.00990 -0.00002 0.10090 23 A7 -0.00006 -0.04226 0.00008 0.15005 24 A8 -0.00782 0.02344 -0.00001 0.15020 25 A9 0.00801 0.01583 -0.00001 0.15899 26 A10 -0.11089 -0.09220 0.00066 0.18113 27 A11 0.03700 0.03964 0.00004 0.19238 28 A12 0.00685 0.00439 0.00067 0.28089 29 A13 -0.03283 -0.01497 0.00002 0.34439 30 A14 0.01038 -0.00941 0.00000 0.34447 31 A15 0.02618 0.01612 0.00002 0.34447 32 A16 -0.10996 -0.09806 0.00000 0.34451 33 A17 -0.00762 -0.02523 -0.00001 0.34454 34 A18 -0.05102 -0.02418 0.00000 0.34454 35 A19 0.02233 0.01777 0.00007 0.34490 36 A20 0.05162 0.04684 -0.00009 0.34507 37 A21 0.01288 0.01089 0.00003 0.34620 38 A22 0.00020 -0.03756 -0.00024 0.37373 39 A23 0.00773 0.01132 0.00019 0.38122 40 A24 -0.00787 0.02303 0.00021 0.39731 41 A25 0.11039 0.10379 0.00031 0.41969 42 A26 -0.01007 0.03052 -0.00144 0.47258 43 A27 0.03320 -0.00594 0.000001000.00000 44 A28 -0.00715 -0.02477 0.000001000.00000 45 A29 -0.03736 -0.03097 0.000001000.00000 46 A30 -0.02640 -0.01153 0.000001000.00000 47 D1 0.05684 0.05875 0.000001000.00000 48 D2 0.05482 0.06423 0.000001000.00000 49 D3 0.17219 0.11916 0.000001000.00000 50 D4 0.17017 0.12464 0.000001000.00000 51 D5 -0.01115 -0.03681 0.000001000.00000 52 D6 -0.01317 -0.03133 0.000001000.00000 53 D7 0.00073 0.01400 0.000001000.00000 54 D8 -0.00789 0.01300 0.000001000.00000 55 D9 0.01738 0.01859 0.000001000.00000 56 D10 -0.00723 0.01438 0.000001000.00000 57 D11 -0.01585 0.01337 0.000001000.00000 58 D12 0.00942 0.01897 0.000001000.00000 59 D13 -0.00194 0.01526 0.000001000.00000 60 D14 -0.01056 0.01426 0.000001000.00000 61 D15 0.01471 0.01986 0.000001000.00000 62 D16 0.05449 0.02553 0.000001000.00000 63 D17 0.15591 0.09027 0.000001000.00000 64 D18 0.00303 -0.03912 0.000001000.00000 65 D19 0.05338 0.02156 0.000001000.00000 66 D20 0.15479 0.08630 0.000001000.00000 67 D21 0.00192 -0.04309 0.000001000.00000 68 D22 -0.00047 0.01846 0.000001000.00000 69 D23 0.00200 0.01306 0.000001000.00000 70 D24 0.00741 0.01567 0.000001000.00000 71 D25 -0.01725 0.01945 0.000001000.00000 72 D26 -0.01478 0.01406 0.000001000.00000 73 D27 -0.00937 0.01666 0.000001000.00000 74 D28 0.00799 0.03208 0.000001000.00000 75 D29 0.01045 0.02668 0.000001000.00000 76 D30 0.01586 0.02929 0.000001000.00000 77 D31 -0.05540 -0.04527 0.000001000.00000 78 D32 -0.05401 -0.04072 0.000001000.00000 79 D33 0.01247 0.03794 0.000001000.00000 80 D34 0.01386 0.04249 0.000001000.00000 81 D35 -0.17107 -0.12156 0.000001000.00000 82 D36 -0.16969 -0.11701 0.000001000.00000 83 D37 -0.05577 -0.06999 0.000001000.00000 84 D38 -0.00402 0.02020 0.000001000.00000 85 D39 -0.15664 -0.12058 0.000001000.00000 86 D40 -0.05402 -0.07689 0.000001000.00000 87 D41 -0.00227 0.01331 0.000001000.00000 88 D42 -0.15490 -0.12748 0.000001000.00000 RFO step: Lambda0=1.798345859D-06 Lambda=-2.58716251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326398 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61255 -0.00029 0.00000 -0.00083 -0.00083 2.61172 R2 4.02968 0.00030 0.00000 0.00634 0.00634 4.03602 R3 2.02963 -0.00005 0.00000 -0.00012 -0.00012 2.02951 R4 2.03009 0.00000 0.00000 0.00001 0.00001 2.03009 R5 2.61076 -0.00075 0.00000 -0.00017 -0.00017 2.61059 R6 2.03411 -0.00016 0.00000 0.00004 0.00004 2.03415 R7 4.03580 0.00104 0.00000 0.00285 0.00285 4.03865 R8 2.02952 -0.00005 0.00000 -0.00011 -0.00011 2.02941 R9 2.02980 0.00007 0.00000 0.00013 0.00013 2.02994 R10 2.61113 -0.00074 0.00000 -0.00035 -0.00035 2.61079 R11 2.02969 0.00005 0.00000 0.00009 0.00009 2.02978 R12 2.02968 -0.00004 0.00000 -0.00012 -0.00012 2.02957 R13 2.61213 -0.00026 0.00000 -0.00075 -0.00075 2.61137 R14 2.03418 -0.00010 0.00000 0.00003 0.00003 2.03421 R15 2.03003 0.00003 0.00000 0.00005 0.00005 2.03008 R16 2.02972 -0.00006 0.00000 -0.00016 -0.00016 2.02956 A1 1.80671 0.00010 0.00000 -0.00175 -0.00176 1.80495 A2 2.08888 -0.00015 0.00000 0.00033 0.00032 2.08920 A3 2.07257 0.00003 0.00000 0.00065 0.00065 2.07322 A4 1.76390 0.00015 0.00000 -0.00156 -0.00156 1.76234 A5 1.59663 -0.00009 0.00000 -0.00021 -0.00021 1.59642 A6 2.00071 0.00004 0.00000 0.00091 0.00091 2.00162 A7 2.12025 0.00016 0.00000 -0.00009 -0.00009 2.12016 A8 2.05353 -0.00014 0.00000 -0.00096 -0.00096 2.05257 A9 2.05340 -0.00012 0.00000 -0.00061 -0.00061 2.05279 A10 1.80463 0.00001 0.00000 -0.00093 -0.00093 1.80369 A11 2.09027 -0.00007 0.00000 0.00005 0.00005 2.09032 A12 2.07335 -0.00003 0.00000 0.00017 0.00017 2.07352 A13 1.75944 0.00024 0.00000 -0.00031 -0.00031 1.75913 A14 1.59648 -0.00010 0.00000 0.00010 0.00010 1.59658 A15 2.00201 0.00002 0.00000 0.00040 0.00039 2.00241 A16 1.80508 -0.00002 0.00000 -0.00118 -0.00119 1.80389 A17 1.59587 -0.00013 0.00000 -0.00005 -0.00005 1.59582 A18 1.76071 0.00030 0.00000 -0.00007 -0.00007 1.76064 A19 2.07800 -0.00007 0.00000 -0.00061 -0.00061 2.07739 A20 2.08565 -0.00004 0.00000 0.00081 0.00081 2.08646 A21 2.00163 0.00003 0.00000 0.00046 0.00046 2.00209 A22 2.12417 0.00015 0.00000 -0.00095 -0.00095 2.12322 A23 2.05072 -0.00013 0.00000 -0.00018 -0.00018 2.05054 A24 2.05049 -0.00009 0.00000 0.00000 0.00000 2.05049 A25 1.80517 0.00010 0.00000 -0.00165 -0.00165 1.80352 A26 1.59944 -0.00010 0.00000 -0.00051 -0.00051 1.59893 A27 1.76231 0.00013 0.00000 -0.00137 -0.00137 1.76095 A28 2.07463 -0.00002 0.00000 0.00007 0.00007 2.07470 A29 2.08685 -0.00007 0.00000 0.00087 0.00087 2.08772 A30 2.00107 0.00002 0.00000 0.00089 0.00089 2.00196 D1 1.12678 -0.00016 0.00000 0.00364 0.00364 1.13042 D2 -1.65319 0.00018 0.00000 0.00892 0.00892 -1.64427 D3 3.07036 0.00003 0.00000 0.00061 0.00061 3.07097 D4 0.29039 0.00037 0.00000 0.00589 0.00589 0.29628 D5 -0.60691 -0.00012 0.00000 0.00472 0.00472 -0.60219 D6 2.89631 0.00022 0.00000 0.01000 0.01000 2.90630 D7 0.00663 -0.00002 0.00000 -0.00196 -0.00196 0.00467 D8 -2.09170 0.00002 0.00000 -0.00161 -0.00160 -2.09330 D9 2.17552 0.00000 0.00000 -0.00223 -0.00223 2.17329 D10 -2.16578 0.00004 0.00000 -0.00095 -0.00095 -2.16673 D11 2.01908 0.00007 0.00000 -0.00060 -0.00060 2.01849 D12 0.00311 0.00006 0.00000 -0.00122 -0.00122 0.00189 D13 2.10225 0.00000 0.00000 -0.00164 -0.00164 2.10061 D14 0.00393 0.00003 0.00000 -0.00129 -0.00129 0.00264 D15 -2.01204 0.00002 0.00000 -0.00192 -0.00192 -2.01396 D16 -1.13500 0.00024 0.00000 -0.00142 -0.00142 -1.13642 D17 -3.07221 -0.00003 0.00000 -0.00041 -0.00041 -3.07262 D18 0.59754 0.00012 0.00000 -0.00180 -0.00180 0.59574 D19 1.64500 -0.00010 0.00000 -0.00677 -0.00677 1.63823 D20 -0.29222 -0.00038 0.00000 -0.00576 -0.00576 -0.29797 D21 -2.90565 -0.00022 0.00000 -0.00715 -0.00715 -2.91281 D22 0.01189 -0.00004 0.00000 -0.00333 -0.00333 0.00856 D23 2.11267 -0.00015 0.00000 -0.00418 -0.00418 2.10849 D24 -2.15496 -0.00012 0.00000 -0.00373 -0.00373 -2.15870 D25 2.18312 -0.00001 0.00000 -0.00377 -0.00377 2.17935 D26 -1.99928 -0.00012 0.00000 -0.00462 -0.00462 -2.00390 D27 0.01627 -0.00009 0.00000 -0.00417 -0.00417 0.01210 D28 -2.08414 0.00002 0.00000 -0.00338 -0.00338 -2.08753 D29 0.01664 -0.00009 0.00000 -0.00423 -0.00423 0.01241 D30 2.03219 -0.00006 0.00000 -0.00378 -0.00378 2.02841 D31 1.12233 -0.00019 0.00000 0.00530 0.00530 1.12762 D32 -1.65144 0.00006 0.00000 0.00874 0.00874 -1.64270 D33 -0.61130 0.00000 0.00000 0.00627 0.00627 -0.60503 D34 2.89812 0.00024 0.00000 0.00971 0.00971 2.90783 D35 3.05926 0.00016 0.00000 0.00477 0.00476 3.06402 D36 0.28549 0.00040 0.00000 0.00821 0.00821 0.29370 D37 -1.13162 0.00016 0.00000 -0.00244 -0.00244 -1.13406 D38 0.60519 0.00010 0.00000 -0.00401 -0.00401 0.60118 D39 -3.07118 -0.00004 0.00000 0.00001 0.00001 -3.07117 D40 1.64219 -0.00009 0.00000 -0.00592 -0.00592 1.63627 D41 -2.90419 -0.00016 0.00000 -0.00748 -0.00749 -2.91167 D42 -0.29737 -0.00029 0.00000 -0.00347 -0.00347 -0.30084 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.016009 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-1.205419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260526 -3.241628 0.557389 2 6 0 -4.137330 -2.181850 0.422555 3 6 0 -3.799563 -1.053591 -0.299521 4 6 0 -2.186719 -0.213817 0.823410 5 6 0 -2.035535 -1.097568 1.874533 6 6 0 -1.640698 -2.406061 1.670716 7 1 0 -3.526333 -4.076494 1.178482 8 1 0 -4.926017 -2.091433 1.149528 9 1 0 -2.551425 -0.871468 2.791864 10 1 0 -0.946284 -2.621122 0.879766 11 1 0 -1.596238 -3.082897 2.503414 12 1 0 -2.609339 -3.481832 -0.262570 13 1 0 -4.476025 -0.220212 -0.333829 14 1 0 -3.175683 -1.161977 -1.167234 15 1 0 -1.525269 -0.288557 -0.019571 16 1 0 -2.563803 0.773960 1.012038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382062 0.000000 3 C 2.410884 1.381466 0.000000 4 C 3.223580 2.799772 2.137162 0.000000 5 C 2.798653 2.775148 2.800043 1.381569 0.000000 6 C 2.135769 2.800241 3.220514 2.412883 1.381880 7 H 1.073970 2.129418 3.375958 4.103769 3.403082 8 H 2.108895 1.076426 2.108497 3.336997 3.141382 9 H 3.333670 3.137805 3.338814 2.107208 1.076457 10 H 2.417575 3.253425 3.462524 2.708684 2.120671 11 H 2.565553 3.405732 4.102337 3.376788 2.128380 12 H 1.074279 2.119931 2.704506 3.469565 3.252871 13 H 3.376486 2.129519 1.073917 2.565184 3.406260 14 H 2.703048 2.119512 1.074197 2.416551 3.249066 15 H 3.473417 3.256209 2.415795 1.074113 2.121910 16 H 4.100863 3.400043 2.566561 1.074001 2.127342 6 7 8 9 10 6 C 0.000000 7 H 2.566761 0.000000 8 H 3.341250 2.429078 0.000000 9 H 2.107457 3.718284 3.134368 0.000000 10 H 1.074273 2.977246 4.023880 3.048587 0.000000 11 H 1.073996 2.543216 3.728731 2.426109 1.808841 12 H 2.415190 1.808627 3.048643 4.018323 2.193514 13 H 4.103075 4.249695 2.429878 3.728026 4.438046 14 H 3.458017 3.757625 3.048761 4.018526 3.359990 15 H 2.711867 4.448377 4.022716 3.049090 2.566105 16 H 3.376169 4.947835 3.716105 2.423916 3.763037 11 12 13 14 15 11 H 0.000000 12 H 2.972572 0.000000 13 H 4.953593 3.758691 0.000000 14 H 4.433760 2.553603 1.808971 0.000000 15 H 3.765478 3.381015 2.968230 2.191771 0.000000 16 H 4.246850 4.442800 2.540931 2.978502 1.808788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071571 1.203241 0.176022 2 6 0 -1.387527 -0.005001 -0.415940 3 6 0 -1.064782 -1.207625 0.182372 4 6 0 1.072367 -1.204039 0.175628 5 6 0 1.387604 0.004773 -0.414397 6 6 0 1.064184 1.208822 0.181639 7 1 0 -1.277057 2.120324 -0.343734 8 1 0 -1.568564 -0.008312 -1.477028 9 1 0 1.565762 0.007983 -1.476005 10 1 0 1.091400 1.281033 1.253136 11 1 0 1.266133 2.128218 -0.335464 12 1 0 -1.102104 1.278133 1.247252 13 1 0 -1.265919 -2.129337 -0.330745 14 1 0 -1.088976 -1.275428 1.254154 15 1 0 1.102759 -1.285037 1.246251 16 1 0 1.274918 -2.118598 -0.349760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354694 3.7681216 2.3851119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9378016432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000012 0.000688 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786854 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062906 0.000198745 0.000338854 2 6 -0.000200771 -0.000415564 -0.001214505 3 6 -0.000507837 -0.000189355 0.000416459 4 6 -0.000212781 0.000154863 0.000757051 5 6 0.000974214 0.000295380 -0.000274070 6 6 -0.000361575 0.000064183 0.000303718 7 1 -0.000205424 -0.000019716 -0.000166938 8 1 0.000363897 0.000172034 0.000145833 9 1 -0.000200854 -0.000132218 -0.000217493 10 1 -0.000033295 0.000015888 -0.000019288 11 1 0.000229573 0.000101718 0.000025616 12 1 0.000012596 -0.000019217 0.000035964 13 1 -0.000206898 -0.000200072 -0.000126385 14 1 -0.000012962 0.000040200 -0.000037859 15 1 0.000065769 -0.000180133 0.000030341 16 1 0.000359256 0.000113265 0.000002702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214505 RMS 0.000322819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780737 RMS 0.000164634 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 --- -0.21574 0.00294 0.01357 0.01565 0.01930 Eigenvalues --- 0.02080 0.04051 0.04430 0.05234 0.06125 Eigenvalues --- 0.06252 0.06431 0.06574 0.06629 0.07087 Eigenvalues --- 0.07829 0.07876 0.08246 0.08340 0.08663 Eigenvalues --- 0.09814 0.10085 0.14982 0.14997 0.15875 Eigenvalues --- 0.18006 0.19224 0.27278 0.34437 0.34447 Eigenvalues --- 0.34447 0.34451 0.34454 0.34454 0.34495 Eigenvalues --- 0.34510 0.34620 0.37109 0.38105 0.39638 Eigenvalues --- 0.41853 0.470401000.000001000.000001000.00000 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 R1 R10 1 0.59569 -0.56375 -0.18118 0.17407 -0.16865 R13 D42 D4 D39 D3 1 0.16721 -0.13998 0.13700 -0.12160 0.11784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 0.17407 0.00032 -0.21574 2 R2 -0.58322 -0.56375 0.00002 0.00294 3 R3 0.00455 -0.00440 -0.00018 0.01357 4 R4 0.00342 -0.00398 -0.00015 0.01565 5 R5 -0.05197 -0.18118 0.00023 0.01930 6 R6 0.00001 0.02090 0.00002 0.02080 7 R7 0.58377 0.59569 0.00000 0.04051 8 R8 -0.00452 -0.00665 0.00000 0.04430 9 R9 -0.00339 -0.00410 0.00000 0.05234 10 R10 -0.05259 -0.16865 0.00001 0.06125 11 R11 -0.00339 -0.00491 0.00001 0.06252 12 R12 -0.00452 -0.00714 0.00001 0.06431 13 R13 0.05215 0.16721 0.00002 0.06574 14 R14 0.00001 0.01531 -0.00003 0.06629 15 R15 0.00342 -0.00410 -0.00006 0.07087 16 R16 0.00455 -0.00428 -0.00005 0.07829 17 A1 0.10929 0.10063 -0.00004 0.07876 18 A2 -0.05185 -0.03915 -0.00005 0.08246 19 A3 -0.02248 -0.02638 -0.00005 0.08340 20 A4 0.05073 0.00427 0.00001 0.08663 21 A5 0.00872 0.04277 0.00004 0.09814 22 A6 -0.01302 -0.01052 -0.00002 0.10085 23 A7 0.00008 -0.04660 0.00003 0.14982 24 A8 -0.00790 0.02250 0.00001 0.14997 25 A9 0.00791 0.01652 0.00000 0.15875 26 A10 -0.11074 -0.09197 0.00056 0.18006 27 A11 0.03684 0.04238 -0.00003 0.19224 28 A12 0.00684 0.00023 0.00082 0.27278 29 A13 -0.03279 -0.01181 0.00002 0.34437 30 A14 0.01018 -0.01073 0.00000 0.34447 31 A15 0.02615 0.01612 0.00000 0.34447 32 A16 -0.10975 -0.09658 0.00001 0.34451 33 A17 -0.00792 -0.03016 0.00000 0.34454 34 A18 -0.05093 -0.02246 -0.00001 0.34454 35 A19 0.02221 0.01316 0.00000 0.34495 36 A20 0.05155 0.05117 -0.00006 0.34510 37 A21 0.01283 0.01147 0.00001 0.34620 38 A22 -0.00001 -0.04433 -0.00041 0.37109 39 A23 0.00783 0.01358 -0.00015 0.38105 40 A24 -0.00781 0.02353 0.00022 0.39638 41 A25 0.11055 0.10438 0.00025 0.41853 42 A26 -0.01011 0.03476 -0.00093 0.47040 43 A27 0.03306 -0.00774 0.000001000.00000 44 A28 -0.00703 -0.02702 0.000001000.00000 45 A29 -0.03706 -0.02930 0.000001000.00000 46 A30 -0.02629 -0.01205 0.000001000.00000 47 D1 0.05656 0.06032 0.000001000.00000 48 D2 0.05469 0.07948 0.000001000.00000 49 D3 0.17201 0.11784 0.000001000.00000 50 D4 0.17015 0.13700 0.000001000.00000 51 D5 -0.01145 -0.04170 0.000001000.00000 52 D6 -0.01332 -0.02254 0.000001000.00000 53 D7 0.00059 0.01473 0.000001000.00000 54 D8 -0.00800 0.01497 0.000001000.00000 55 D9 0.01719 0.02040 0.000001000.00000 56 D10 -0.00720 0.01600 0.000001000.00000 57 D11 -0.01579 0.01624 0.000001000.00000 58 D12 0.00941 0.02167 0.000001000.00000 59 D13 -0.00195 0.01656 0.000001000.00000 60 D14 -0.01054 0.01681 0.000001000.00000 61 D15 0.01466 0.02223 0.000001000.00000 62 D16 0.05497 0.02392 0.000001000.00000 63 D17 0.15624 0.08326 0.000001000.00000 64 D18 0.00335 -0.04353 0.000001000.00000 65 D19 0.05366 0.00595 0.000001000.00000 66 D20 0.15493 0.06529 0.000001000.00000 67 D21 0.00204 -0.06150 0.000001000.00000 68 D22 -0.00039 0.01728 0.000001000.00000 69 D23 0.00203 0.00604 0.000001000.00000 70 D24 0.00732 0.00834 0.000001000.00000 71 D25 -0.01709 0.02281 0.000001000.00000 72 D26 -0.01468 0.01157 0.000001000.00000 73 D27 -0.00938 0.01387 0.000001000.00000 74 D28 0.00807 0.03552 0.000001000.00000 75 D29 0.01049 0.02428 0.000001000.00000 76 D30 0.01578 0.02658 0.000001000.00000 77 D31 -0.05587 -0.04300 0.000001000.00000 78 D32 -0.05431 -0.02663 0.000001000.00000 79 D33 0.01217 0.04660 0.000001000.00000 80 D34 0.01372 0.06297 0.000001000.00000 81 D35 -0.17144 -0.11418 0.000001000.00000 82 D36 -0.16988 -0.09782 0.000001000.00000 83 D37 -0.05557 -0.07201 0.000001000.00000 84 D38 -0.00379 0.02280 0.000001000.00000 85 D39 -0.15655 -0.12160 0.000001000.00000 86 D40 -0.05395 -0.09039 0.000001000.00000 87 D41 -0.00217 0.00442 0.000001000.00000 88 D42 -0.15493 -0.13998 0.000001000.00000 RFO step: Lambda0=4.613571400D-07 Lambda=-1.37930234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172218 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 -0.00020 0.00000 -0.00109 -0.00109 2.61063 R2 4.03602 0.00033 0.00000 0.00774 0.00774 4.04376 R3 2.02951 -0.00003 0.00000 -0.00017 -0.00017 2.02934 R4 2.03009 -0.00002 0.00000 -0.00009 -0.00009 2.03001 R5 2.61059 -0.00042 0.00000 -0.00028 -0.00028 2.61031 R6 2.03415 -0.00015 0.00000 0.00006 0.00006 2.03421 R7 4.03865 0.00078 0.00000 0.00465 0.00465 4.04331 R8 2.02941 -0.00002 0.00000 -0.00010 -0.00010 2.02931 R9 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R10 2.61079 -0.00038 0.00000 -0.00021 -0.00021 2.61057 R11 2.02978 0.00003 0.00000 0.00014 0.00014 2.02991 R12 2.02957 -0.00002 0.00000 -0.00012 -0.00012 2.02945 R13 2.61137 -0.00018 0.00000 -0.00103 -0.00103 2.61034 R14 2.03421 -0.00012 0.00000 0.00006 0.00006 2.03427 R15 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R16 2.02956 -0.00003 0.00000 -0.00021 -0.00021 2.02935 A1 1.80495 0.00007 0.00000 -0.00090 -0.00090 1.80405 A2 2.08920 -0.00011 0.00000 -0.00026 -0.00026 2.08894 A3 2.07322 0.00002 0.00000 0.00104 0.00104 2.07426 A4 1.76234 0.00019 0.00000 -0.00006 -0.00006 1.76228 A5 1.59642 -0.00010 0.00000 -0.00175 -0.00175 1.59466 A6 2.00162 0.00001 0.00000 0.00063 0.00063 2.00225 A7 2.12016 0.00029 0.00000 0.00120 0.00120 2.12136 A8 2.05257 -0.00016 0.00000 -0.00111 -0.00112 2.05146 A9 2.05279 -0.00019 0.00000 -0.00126 -0.00126 2.05152 A10 1.80369 0.00002 0.00000 -0.00032 -0.00032 1.80337 A11 2.09032 -0.00007 0.00000 -0.00018 -0.00018 2.09014 A12 2.07352 -0.00003 0.00000 -0.00008 -0.00008 2.07344 A13 1.75913 0.00027 0.00000 0.00107 0.00107 1.76020 A14 1.59658 -0.00009 0.00000 -0.00036 -0.00036 1.59622 A15 2.00241 0.00000 0.00000 0.00007 0.00007 2.00248 A16 1.80389 -0.00001 0.00000 -0.00049 -0.00049 1.80340 A17 1.59582 -0.00008 0.00000 -0.00075 -0.00075 1.59507 A18 1.76064 0.00028 0.00000 0.00151 0.00151 1.76216 A19 2.07739 -0.00008 0.00000 -0.00095 -0.00095 2.07645 A20 2.08646 -0.00002 0.00000 0.00064 0.00064 2.08711 A21 2.00209 0.00001 0.00000 0.00012 0.00012 2.00221 A22 2.12322 0.00028 0.00000 0.00049 0.00049 2.12371 A23 2.05054 -0.00017 0.00000 -0.00059 -0.00059 2.04995 A24 2.05049 -0.00016 0.00000 -0.00050 -0.00050 2.04999 A25 1.80352 0.00007 0.00000 -0.00099 -0.00099 1.80253 A26 1.59893 -0.00012 0.00000 -0.00177 -0.00177 1.59716 A27 1.76095 0.00019 0.00000 -0.00020 -0.00020 1.76074 A28 2.07470 -0.00001 0.00000 0.00019 0.00018 2.07488 A29 2.08772 -0.00007 0.00000 0.00069 0.00069 2.08841 A30 2.00196 0.00000 0.00000 0.00062 0.00062 2.00257 D1 1.13042 -0.00021 0.00000 -0.00025 -0.00025 1.13017 D2 -1.64427 0.00002 0.00000 0.00362 0.00362 -1.64065 D3 3.07097 0.00002 0.00000 -0.00109 -0.00109 3.06989 D4 0.29628 0.00026 0.00000 0.00279 0.00279 0.29907 D5 -0.60219 -0.00015 0.00000 0.00202 0.00202 -0.60017 D6 2.90630 0.00009 0.00000 0.00589 0.00589 2.91220 D7 0.00467 -0.00001 0.00000 0.00155 0.00155 0.00622 D8 -2.09330 0.00002 0.00000 0.00204 0.00204 -2.09126 D9 2.17329 0.00003 0.00000 0.00184 0.00184 2.17512 D10 -2.16673 0.00001 0.00000 0.00222 0.00222 -2.16451 D11 2.01849 0.00003 0.00000 0.00271 0.00271 2.02120 D12 0.00189 0.00004 0.00000 0.00250 0.00250 0.00439 D13 2.10061 -0.00001 0.00000 0.00198 0.00198 2.10258 D14 0.00264 0.00002 0.00000 0.00247 0.00247 0.00510 D15 -2.01396 0.00003 0.00000 0.00226 0.00226 -2.01170 D16 -1.13642 0.00026 0.00000 -0.00100 -0.00100 -1.13742 D17 -3.07262 -0.00004 0.00000 -0.00202 -0.00202 -3.07464 D18 0.59574 0.00016 0.00000 -0.00164 -0.00164 0.59409 D19 1.63823 0.00003 0.00000 -0.00485 -0.00485 1.63338 D20 -0.29797 -0.00027 0.00000 -0.00586 -0.00586 -0.30384 D21 -2.91281 -0.00007 0.00000 -0.00549 -0.00549 -2.91829 D22 0.00856 -0.00002 0.00000 0.00040 0.00041 0.00896 D23 2.10849 -0.00014 0.00000 -0.00088 -0.00088 2.10761 D24 -2.15870 -0.00011 0.00000 -0.00074 -0.00074 -2.15944 D25 2.17935 0.00002 0.00000 0.00052 0.00052 2.17987 D26 -2.00390 -0.00010 0.00000 -0.00076 -0.00076 -2.00466 D27 0.01210 -0.00007 0.00000 -0.00062 -0.00062 0.01147 D28 -2.08753 0.00003 0.00000 0.00064 0.00064 -2.08689 D29 0.01241 -0.00008 0.00000 -0.00064 -0.00064 0.01177 D30 2.02841 -0.00006 0.00000 -0.00050 -0.00050 2.02790 D31 1.12762 -0.00024 0.00000 0.00115 0.00115 1.12877 D32 -1.64270 -0.00006 0.00000 0.00310 0.00310 -1.63960 D33 -0.60503 -0.00011 0.00000 0.00265 0.00265 -0.60238 D34 2.90783 0.00007 0.00000 0.00460 0.00460 2.91243 D35 3.06402 0.00009 0.00000 0.00299 0.00299 3.06701 D36 0.29370 0.00027 0.00000 0.00494 0.00494 0.29864 D37 -1.13406 0.00022 0.00000 -0.00186 -0.00186 -1.13592 D38 0.60118 0.00012 0.00000 -0.00450 -0.00450 0.59668 D39 -3.07117 -0.00004 0.00000 -0.00124 -0.00124 -3.07242 D40 1.63627 0.00004 0.00000 -0.00383 -0.00383 1.63244 D41 -2.91167 -0.00006 0.00000 -0.00646 -0.00646 -2.91814 D42 -0.30084 -0.00022 0.00000 -0.00321 -0.00321 -0.30405 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.005573 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-6.665335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262255 -3.242560 0.556514 2 6 0 -4.137585 -2.182333 0.421541 3 6 0 -3.800203 -1.054074 -0.300427 4 6 0 -2.186203 -0.213054 0.824599 5 6 0 -2.035363 -1.097531 1.875012 6 6 0 -1.639012 -2.404994 1.671227 7 1 0 -3.528682 -4.076341 1.178642 8 1 0 -4.923539 -2.089799 1.151249 9 1 0 -2.554374 -0.873277 2.791073 10 1 0 -0.946534 -2.619704 0.878531 11 1 0 -1.593658 -3.082326 2.503332 12 1 0 -2.609664 -3.483308 -0.262110 13 1 0 -4.477546 -0.221517 -0.335585 14 1 0 -3.175547 -1.162224 -1.167668 15 1 0 -1.524681 -0.288650 -0.018339 16 1 0 -2.561940 0.775142 1.013379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381486 0.000000 3 C 2.411059 1.381315 0.000000 4 C 3.226091 2.801501 2.139625 0.000000 5 C 2.800866 2.776456 2.801622 1.381456 0.000000 6 C 2.139864 2.802528 3.222290 2.412634 1.381334 7 H 1.073880 2.128670 3.375718 4.105190 3.404150 8 H 2.107708 1.076457 2.107599 3.334948 3.138469 9 H 3.332844 3.136059 3.337986 2.106766 1.076490 10 H 2.419547 3.253144 3.461874 2.707703 2.120268 11 H 2.569046 3.408139 4.104110 3.376682 2.128215 12 H 1.074234 2.120013 2.705555 3.472005 3.254081 13 H 3.376311 2.129228 1.073862 2.568336 3.408577 14 H 2.703353 2.119369 1.074243 2.418439 3.249939 15 H 3.474939 3.256808 2.417323 1.074184 2.121289 16 H 4.103790 3.402879 2.570100 1.073940 2.127581 6 7 8 9 10 6 C 0.000000 7 H 2.570387 0.000000 8 H 3.340336 2.427494 0.000000 9 H 2.106680 3.716023 3.127601 0.000000 10 H 1.074241 2.979823 4.021411 3.048439 0.000000 11 H 1.073887 2.546996 3.728451 2.426040 1.809079 12 H 2.417171 1.808880 3.048519 4.017119 2.193827 13 H 4.105136 4.248870 2.429004 3.728186 4.437728 14 H 3.459009 3.757919 3.048482 4.017583 3.358523 15 H 2.710465 4.449201 4.020486 3.048746 2.563678 16 H 3.376067 4.949625 3.715379 2.424363 3.762008 11 12 13 14 15 11 H 0.000000 12 H 2.973336 0.000000 13 H 4.955854 3.759476 0.000000 14 H 4.434569 2.554935 1.809003 0.000000 15 H 3.764068 3.382670 2.970617 2.193045 0.000000 16 H 4.247068 4.445621 2.546091 2.981084 1.808868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074891 1.202330 0.175516 2 6 0 -1.388315 -0.006384 -0.415482 3 6 0 -1.064676 -1.208697 0.182626 4 6 0 1.074929 -1.203067 0.175100 5 6 0 1.388112 0.006359 -0.414496 6 6 0 1.064950 1.209536 0.182174 7 1 0 -1.280728 2.118419 -0.345668 8 1 0 -1.564859 -0.010261 -1.477357 9 1 0 1.562675 0.010201 -1.476731 10 1 0 1.089696 1.280454 1.253786 11 1 0 1.266217 2.129550 -0.333867 12 1 0 -1.104119 1.278538 1.246644 13 1 0 -1.266235 -2.130399 -0.330229 14 1 0 -1.088036 -1.276334 1.254483 15 1 0 1.104981 -1.283167 1.245872 16 1 0 1.279750 -2.117467 -0.349559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358497 3.7620865 2.3827623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8852830185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000014 -0.000504 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795357 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022599 0.000073729 0.000255784 2 6 -0.000092696 -0.000273894 -0.000538067 3 6 -0.000060472 0.000154540 0.000266774 4 6 -0.000351456 0.000051470 0.000142729 5 6 0.000484208 0.000089941 -0.000056072 6 6 -0.000269927 0.000018479 0.000188680 7 1 -0.000120720 -0.000068555 -0.000110019 8 1 0.000140496 0.000034321 -0.000044224 9 1 0.000036007 -0.000037387 -0.000100394 10 1 0.000027682 0.000002803 0.000030745 11 1 0.000149633 0.000029372 0.000034006 12 1 -0.000026155 -0.000038107 0.000005605 13 1 -0.000140191 -0.000099952 -0.000056134 14 1 -0.000085028 0.000047143 -0.000068657 15 1 0.000073031 -0.000068362 0.000064201 16 1 0.000212989 0.000084462 -0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538067 RMS 0.000161592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267748 RMS 0.000089806 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 --- -0.21373 0.00437 0.01272 0.01654 0.02074 Eigenvalues --- 0.02560 0.04050 0.04305 0.05231 0.06184 Eigenvalues --- 0.06259 0.06430 0.06563 0.06666 0.07062 Eigenvalues --- 0.07775 0.07863 0.08223 0.08325 0.08666 Eigenvalues --- 0.09801 0.10098 0.14950 0.14984 0.15864 Eigenvalues --- 0.16301 0.19221 0.24848 0.34435 0.34447 Eigenvalues --- 0.34447 0.34451 0.34454 0.34454 0.34495 Eigenvalues --- 0.34509 0.34620 0.36525 0.38087 0.39416 Eigenvalues --- 0.41565 0.461231000.000001000.000001000.00000 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 R1 R10 1 0.59640 -0.56241 -0.18140 0.17516 -0.16876 R13 D42 D4 D39 D35 1 0.16792 -0.13491 0.12810 -0.11938 -0.11496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05253 0.17516 -0.00003 -0.21373 2 R2 -0.58349 -0.56241 0.00004 0.00437 3 R3 0.00454 -0.00437 -0.00008 0.01272 4 R4 0.00341 -0.00396 0.00000 0.01654 5 R5 -0.05203 -0.18140 -0.00003 0.02074 6 R6 0.00000 0.02151 0.00007 0.02560 7 R7 0.58348 0.59640 0.00000 0.04050 8 R8 -0.00454 -0.00681 0.00002 0.04305 9 R9 -0.00341 -0.00427 0.00001 0.05231 10 R10 -0.05261 -0.16876 0.00006 0.06184 11 R11 -0.00341 -0.00525 -0.00001 0.06259 12 R12 -0.00454 -0.00720 -0.00001 0.06430 13 R13 0.05210 0.16792 0.00002 0.06563 14 R14 0.00000 0.01592 -0.00003 0.06666 15 R15 0.00341 -0.00404 -0.00003 0.07062 16 R16 0.00454 -0.00426 -0.00008 0.07775 17 A1 0.10950 0.10389 -0.00001 0.07863 18 A2 -0.05170 -0.03974 -0.00003 0.08223 19 A3 -0.02223 -0.02564 -0.00003 0.08325 20 A4 0.05071 0.00487 -0.00001 0.08666 21 A5 0.00843 0.03977 0.00004 0.09801 22 A6 -0.01288 -0.01081 -0.00002 0.10098 23 A7 -0.00002 -0.04713 0.00007 0.14950 24 A8 -0.00783 0.02275 0.00001 0.14984 25 A9 0.00789 0.01756 0.00000 0.15864 26 A10 -0.11063 -0.08964 0.00048 0.16301 27 A11 0.03693 0.04473 0.00000 0.19221 28 A12 0.00679 -0.00260 0.00053 0.24848 29 A13 -0.03282 -0.00880 0.00001 0.34435 30 A14 0.01006 -0.01556 0.00000 0.34447 31 A15 0.02617 0.01606 0.00001 0.34447 32 A16 -0.10957 -0.09352 0.00002 0.34451 33 A17 -0.00818 -0.03766 0.00000 0.34454 34 A18 -0.05090 -0.01670 -0.00001 0.34454 35 A19 0.02219 0.01258 0.00000 0.34495 36 A20 0.05164 0.05093 0.00000 0.34509 37 A21 0.01285 0.01144 0.00000 0.34620 38 A22 0.00001 -0.04319 -0.00034 0.36525 39 A23 0.00779 0.01382 0.00001 0.38087 40 A24 -0.00784 0.02304 0.00013 0.39416 41 A25 0.11072 0.10629 0.00007 0.41565 42 A26 -0.01026 0.03359 -0.00014 0.46123 43 A27 0.03301 -0.00825 0.000001000.00000 44 A28 -0.00681 -0.02655 0.000001000.00000 45 A29 -0.03697 -0.02939 0.000001000.00000 46 A30 -0.02618 -0.01219 0.000001000.00000 47 D1 0.05621 0.05155 0.000001000.00000 48 D2 0.05449 0.06787 0.000001000.00000 49 D3 0.17178 0.11179 0.000001000.00000 50 D4 0.17006 0.12810 0.000001000.00000 51 D5 -0.01177 -0.04919 0.000001000.00000 52 D6 -0.01349 -0.03287 0.000001000.00000 53 D7 0.00060 0.02127 0.000001000.00000 54 D8 -0.00792 0.02140 0.000001000.00000 55 D9 0.01724 0.02731 0.000001000.00000 56 D10 -0.00726 0.02173 0.000001000.00000 57 D11 -0.01578 0.02186 0.000001000.00000 58 D12 0.00938 0.02777 0.000001000.00000 59 D13 -0.00199 0.02323 0.000001000.00000 60 D14 -0.01052 0.02336 0.000001000.00000 61 D15 0.01465 0.02928 0.000001000.00000 62 D16 0.05526 0.02552 0.000001000.00000 63 D17 0.15646 0.07835 0.000001000.00000 64 D18 0.00359 -0.04718 0.000001000.00000 65 D19 0.05379 0.01025 0.000001000.00000 66 D20 0.15499 0.06308 0.000001000.00000 67 D21 0.00212 -0.06244 0.000001000.00000 68 D22 -0.00047 0.02566 0.000001000.00000 69 D23 0.00206 0.01234 0.000001000.00000 70 D24 0.00731 0.01356 0.000001000.00000 71 D25 -0.01717 0.03587 0.000001000.00000 72 D26 -0.01464 0.02255 0.000001000.00000 73 D27 -0.00939 0.02377 0.000001000.00000 74 D28 0.00799 0.04778 0.000001000.00000 75 D29 0.01052 0.03447 0.000001000.00000 76 D30 0.01577 0.03568 0.000001000.00000 77 D31 -0.05620 -0.05285 0.000001000.00000 78 D32 -0.05448 -0.03919 0.000001000.00000 79 D33 0.01188 0.04384 0.000001000.00000 80 D34 0.01360 0.05749 0.000001000.00000 81 D35 -0.17172 -0.11496 0.000001000.00000 82 D36 -0.17000 -0.10131 0.000001000.00000 83 D37 -0.05521 -0.06906 0.000001000.00000 84 D38 -0.00350 0.02562 0.000001000.00000 85 D39 -0.15636 -0.11938 0.000001000.00000 86 D40 -0.05376 -0.08460 0.000001000.00000 87 D41 -0.00204 0.01009 0.000001000.00000 88 D42 -0.15491 -0.13491 0.000001000.00000 RFO step: Lambda0=4.861652358D-09 Lambda=-4.33924934D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154509 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 0.00000 0.00000 -0.00007 -0.00007 2.61056 R2 4.04376 0.00022 0.00000 0.00221 0.00221 4.04596 R3 2.02934 0.00002 0.00000 0.00003 0.00003 2.02937 R4 2.03001 -0.00001 0.00000 -0.00006 -0.00006 2.02995 R5 2.61031 -0.00002 0.00000 0.00009 0.00009 2.61039 R6 2.03421 -0.00013 0.00000 -0.00004 -0.00004 2.03416 R7 4.04331 0.00027 0.00000 0.00160 0.00160 4.04491 R8 2.02931 0.00001 0.00000 0.00002 0.00002 2.02933 R9 2.03003 0.00000 0.00000 0.00007 0.00007 2.03009 R10 2.61057 -0.00001 0.00000 0.00018 0.00018 2.61076 R11 2.02991 0.00000 0.00000 0.00007 0.00007 2.02998 R12 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R13 2.61034 -0.00005 0.00000 -0.00028 -0.00028 2.61006 R14 2.03427 -0.00011 0.00000 -0.00004 -0.00004 2.03423 R15 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R16 2.02935 0.00001 0.00000 -0.00001 -0.00001 2.02934 A1 1.80405 0.00001 0.00000 0.00032 0.00032 1.80437 A2 2.08894 -0.00005 0.00000 -0.00072 -0.00072 2.08822 A3 2.07426 0.00000 0.00000 0.00066 0.00066 2.07492 A4 1.76228 0.00015 0.00000 0.00126 0.00126 1.76353 A5 1.59466 -0.00004 0.00000 -0.00108 -0.00108 1.59359 A6 2.00225 -0.00001 0.00000 -0.00019 -0.00019 2.00206 A7 2.12136 0.00023 0.00000 0.00122 0.00122 2.12258 A8 2.05146 -0.00012 0.00000 -0.00079 -0.00079 2.05067 A9 2.05152 -0.00014 0.00000 -0.00094 -0.00094 2.05058 A10 1.80337 0.00000 0.00000 0.00021 0.00021 1.80358 A11 2.09014 -0.00004 0.00000 -0.00037 -0.00037 2.08977 A12 2.07344 -0.00002 0.00000 -0.00010 -0.00010 2.07335 A13 1.76020 0.00018 0.00000 0.00122 0.00122 1.76142 A14 1.59622 -0.00003 0.00000 0.00009 0.00009 1.59631 A15 2.00248 -0.00001 0.00000 -0.00031 -0.00031 2.00217 A16 1.80340 0.00003 0.00000 0.00053 0.00053 1.80392 A17 1.59507 -0.00004 0.00000 -0.00050 -0.00050 1.59457 A18 1.76216 0.00016 0.00000 0.00162 0.00162 1.76377 A19 2.07645 -0.00005 0.00000 -0.00064 -0.00065 2.07580 A20 2.08711 -0.00003 0.00000 0.00008 0.00007 2.08718 A21 2.00221 -0.00001 0.00000 -0.00031 -0.00031 2.00190 A22 2.12371 0.00021 0.00000 0.00030 0.00030 2.12401 A23 2.04995 -0.00011 0.00000 -0.00019 -0.00019 2.04976 A24 2.04999 -0.00011 0.00000 -0.00017 -0.00017 2.04982 A25 1.80253 0.00003 0.00000 0.00023 0.00023 1.80277 A26 1.59716 -0.00007 0.00000 -0.00100 -0.00100 1.59616 A27 1.76074 0.00015 0.00000 0.00087 0.00087 1.76161 A28 2.07488 -0.00001 0.00000 -0.00042 -0.00042 2.07446 A29 2.08841 -0.00003 0.00000 0.00049 0.00049 2.08890 A30 2.00257 -0.00002 0.00000 -0.00018 -0.00018 2.00240 D1 1.13017 -0.00014 0.00000 -0.00242 -0.00242 1.12774 D2 -1.64065 -0.00004 0.00000 -0.00067 -0.00067 -1.64131 D3 3.06989 0.00003 0.00000 -0.00097 -0.00097 3.06891 D4 0.29907 0.00013 0.00000 0.00078 0.00078 0.29985 D5 -0.60017 -0.00010 0.00000 -0.00155 -0.00155 -0.60172 D6 2.91220 0.00000 0.00000 0.00021 0.00021 2.91241 D7 0.00622 -0.00001 0.00000 0.00235 0.00235 0.00857 D8 -2.09126 0.00001 0.00000 0.00304 0.00304 -2.08822 D9 2.17512 0.00003 0.00000 0.00334 0.00334 2.17846 D10 -2.16451 -0.00002 0.00000 0.00249 0.00249 -2.16202 D11 2.02120 0.00000 0.00000 0.00318 0.00318 2.02438 D12 0.00439 0.00002 0.00000 0.00348 0.00348 0.00788 D13 2.10258 -0.00002 0.00000 0.00278 0.00278 2.10536 D14 0.00510 0.00001 0.00000 0.00347 0.00347 0.00857 D15 -2.01170 0.00003 0.00000 0.00377 0.00377 -2.00793 D16 -1.13742 0.00018 0.00000 0.00078 0.00078 -1.13664 D17 -3.07464 -0.00003 0.00000 -0.00071 -0.00071 -3.07535 D18 0.59409 0.00013 0.00000 0.00098 0.00098 0.59508 D19 1.63338 0.00008 0.00000 -0.00094 -0.00094 1.63244 D20 -0.30384 -0.00012 0.00000 -0.00244 -0.00244 -0.30627 D21 -2.91829 0.00004 0.00000 -0.00074 -0.00074 -2.91903 D22 0.00896 -0.00003 0.00000 0.00108 0.00108 0.01004 D23 2.10761 -0.00009 0.00000 0.00035 0.00035 2.10796 D24 -2.15944 -0.00008 0.00000 0.00011 0.00011 -2.15932 D25 2.17987 -0.00001 0.00000 0.00127 0.00127 2.18114 D26 -2.00466 -0.00006 0.00000 0.00054 0.00054 -2.00412 D27 0.01147 -0.00006 0.00000 0.00030 0.00030 0.01177 D28 -2.08689 -0.00001 0.00000 0.00112 0.00112 -2.08577 D29 0.01177 -0.00006 0.00000 0.00039 0.00039 0.01216 D30 2.02790 -0.00006 0.00000 0.00015 0.00015 2.02805 D31 1.12877 -0.00015 0.00000 -0.00138 -0.00138 1.12739 D32 -1.63960 -0.00007 0.00000 -0.00117 -0.00117 -1.64077 D33 -0.60238 -0.00010 0.00000 -0.00088 -0.00088 -0.60326 D34 2.91243 -0.00003 0.00000 -0.00067 -0.00067 2.91176 D35 3.06701 0.00006 0.00000 0.00103 0.00103 3.06804 D36 0.29864 0.00014 0.00000 0.00124 0.00124 0.29988 D37 -1.13592 0.00017 0.00000 -0.00017 -0.00017 -1.13609 D38 0.59668 0.00010 0.00000 -0.00136 -0.00136 0.59532 D39 -3.07242 -0.00002 0.00000 -0.00164 -0.00164 -3.07406 D40 1.63244 0.00010 0.00000 -0.00039 -0.00039 1.63206 D41 -2.91814 0.00003 0.00000 -0.00158 -0.00158 -2.91971 D42 -0.30405 -0.00010 0.00000 -0.00186 -0.00186 -0.30591 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.005753 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-2.167716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263148 -3.243202 0.557055 2 6 0 -4.137826 -2.182744 0.420067 3 6 0 -3.800130 -1.054087 -0.301219 4 6 0 -2.186613 -0.212398 0.825609 5 6 0 -2.034689 -1.097499 1.875468 6 6 0 -1.638343 -2.404708 1.671038 7 1 0 -3.531384 -4.075980 1.179774 8 1 0 -4.923892 -2.089493 1.149528 9 1 0 -2.553168 -0.873788 2.791935 10 1 0 -0.947428 -2.618826 0.876828 11 1 0 -1.590613 -3.082234 2.502843 12 1 0 -2.609776 -3.485823 -0.260351 13 1 0 -4.478530 -0.222424 -0.337525 14 1 0 -3.174856 -1.161874 -1.168103 15 1 0 -1.524939 -0.287415 -0.017307 16 1 0 -2.561451 0.775946 1.015327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.411889 1.381361 0.000000 4 C 3.227510 2.802492 2.140472 0.000000 5 C 2.802029 2.778333 2.802969 1.381553 0.000000 6 C 2.141032 2.803856 3.222932 2.412792 1.381186 7 H 1.073894 2.128208 3.376004 4.106228 3.405207 8 H 2.107164 1.076433 2.107029 3.334832 3.139830 9 H 3.333600 3.138514 3.339914 2.106712 1.076466 10 H 2.419641 3.252298 3.460364 2.707230 2.119871 11 H 2.570870 3.411061 4.105863 3.377023 2.128374 12 H 1.074204 2.120359 2.707758 3.474721 3.255233 13 H 3.376763 2.129056 1.073875 2.570188 3.411078 14 H 2.704790 2.119380 1.074278 2.419301 3.250761 15 H 3.476771 3.257414 2.417620 1.074219 2.121009 16 H 4.105599 3.404870 2.572282 1.073928 2.127702 6 7 8 9 10 6 C 0.000000 7 H 2.572565 0.000000 8 H 3.341581 2.426134 0.000000 9 H 2.106426 3.716182 3.129820 0.000000 10 H 1.074234 2.981929 4.020799 3.048146 0.000000 11 H 1.073881 2.550418 3.731989 2.426381 1.808966 12 H 2.417179 1.808758 3.048382 4.017759 2.192775 13 H 4.106500 4.248432 2.428090 3.731597 4.436900 14 H 3.459223 3.759209 3.048117 4.018879 3.356470 15 H 2.710405 4.451073 4.020183 3.048431 2.562904 16 H 3.376187 4.950656 3.716164 2.424464 3.761480 11 12 13 14 15 11 H 0.000000 12 H 2.972679 0.000000 13 H 4.958454 3.761379 0.000000 14 H 4.435477 2.558137 1.808865 0.000000 15 H 3.763839 3.386112 2.971609 2.193453 0.000000 16 H 4.247444 4.448860 2.549930 2.983081 1.808708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076264 1.202255 0.174420 2 6 0 -1.389314 -0.007432 -0.414693 3 6 0 -1.064290 -1.209589 0.183084 4 6 0 1.076152 -1.202724 0.174131 5 6 0 1.388979 0.007504 -0.414235 6 6 0 1.064738 1.210026 0.182829 7 1 0 -1.283234 2.117100 -0.348524 8 1 0 -1.565605 -0.012190 -1.476582 9 1 0 1.564120 0.012202 -1.476348 10 1 0 1.087521 1.279536 1.254570 11 1 0 1.267091 2.130773 -0.331466 12 1 0 -1.105234 1.280763 1.245359 13 1 0 -1.266950 -2.131258 -0.329422 14 1 0 -1.086995 -1.277291 1.254987 15 1 0 1.106426 -1.283279 1.244897 16 1 0 1.282849 -2.116599 -0.350683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352496 3.7587682 2.3808289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8406183765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000024 -0.000308 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798050 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024128 0.000066342 0.000123821 2 6 0.000027824 -0.000155423 -0.000161515 3 6 0.000096894 0.000135878 0.000142421 4 6 -0.000272928 -0.000050416 -0.000049808 5 6 0.000176461 0.000041337 0.000004104 6 6 -0.000137574 0.000031632 0.000086849 7 1 -0.000049128 -0.000059548 -0.000066789 8 1 0.000049692 -0.000009406 -0.000059538 9 1 0.000067489 -0.000013211 -0.000049193 10 1 0.000050428 -0.000013489 0.000040664 11 1 0.000045011 0.000018258 0.000026778 12 1 -0.000029109 -0.000002843 -0.000021873 13 1 -0.000082842 -0.000054183 0.000007381 14 1 -0.000065971 0.000060322 -0.000045405 15 1 0.000036298 -0.000053263 0.000046424 16 1 0.000111582 0.000058013 -0.000024321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272928 RMS 0.000083466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123213 RMS 0.000044979 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 --- -0.21339 0.01061 0.01183 0.01627 0.02047 Eigenvalues --- 0.02216 0.04060 0.04211 0.05228 0.06053 Eigenvalues --- 0.06262 0.06428 0.06580 0.06685 0.07095 Eigenvalues --- 0.07700 0.07857 0.08215 0.08314 0.08675 Eigenvalues --- 0.09799 0.10111 0.13838 0.14979 0.15020 Eigenvalues --- 0.15873 0.19228 0.23457 0.34433 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34496 Eigenvalues --- 0.34511 0.34621 0.36060 0.38093 0.39305 Eigenvalues --- 0.41452 0.459881000.000001000.000001000.00000 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 R1 R13 1 0.59036 -0.56972 0.18070 -0.17777 -0.17104 R10 D42 D4 D35 D3 1 0.16848 0.12984 -0.12747 0.11875 -0.11282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 -0.17777 0.00014 -0.21339 2 R2 -0.58360 0.59036 0.00003 0.01061 3 R3 0.00453 0.00424 -0.00004 0.01183 4 R4 0.00340 0.00356 0.00002 0.01627 5 R5 -0.05204 0.18070 0.00001 0.02047 6 R6 0.00000 -0.02210 -0.00008 0.02216 7 R7 0.58347 -0.56972 0.00003 0.04060 8 R8 -0.00454 0.00682 -0.00003 0.04211 9 R9 -0.00341 0.00457 0.00001 0.05228 10 R10 -0.05260 0.16848 0.00009 0.06053 11 R11 -0.00341 0.00567 0.00000 0.06262 12 R12 -0.00454 0.00714 -0.00001 0.06428 13 R13 0.05206 -0.17104 -0.00001 0.06580 14 R14 0.00000 -0.01646 0.00000 0.06685 15 R15 0.00340 0.00387 0.00000 0.07095 16 R16 0.00453 0.00393 -0.00003 0.07700 17 A1 0.10956 -0.10678 0.00000 0.07857 18 A2 -0.05181 0.03786 0.00000 0.08215 19 A3 -0.02221 0.03012 0.00002 0.08314 20 A4 0.05078 -0.00123 -0.00002 0.08675 21 A5 0.00831 -0.04788 0.00001 0.09799 22 A6 -0.01288 0.01211 -0.00004 0.10111 23 A7 -0.00012 0.05561 0.00024 0.13838 24 A8 -0.00774 -0.02641 0.00000 0.14979 25 A9 0.00789 -0.02252 0.00004 0.15020 26 A10 -0.11063 0.08619 -0.00003 0.15873 27 A11 0.03711 -0.04667 0.00000 0.19228 28 A12 0.00680 0.00608 0.00020 0.23457 29 A13 -0.03290 0.00963 0.00000 0.34433 30 A14 0.01011 0.01503 0.00001 0.34447 31 A15 0.02621 -0.01599 0.00000 0.34447 32 A16 -0.10952 0.09048 0.00000 0.34450 33 A17 -0.00828 0.03689 0.00000 0.34454 34 A18 -0.05091 0.01945 0.00000 0.34454 35 A19 0.02228 -0.01211 0.00000 0.34496 36 A20 0.05182 -0.05082 0.00001 0.34511 37 A21 0.01292 -0.01168 -0.00001 0.34621 38 A22 0.00010 0.04773 -0.00016 0.36060 39 A23 0.00772 -0.01560 0.00001 0.38093 40 A24 -0.00787 -0.02401 0.00001 0.39305 41 A25 0.11075 -0.10991 0.00002 0.41452 42 A26 -0.01028 -0.04072 -0.00004 0.45988 43 A27 0.03299 0.00994 0.000001000.00000 44 A28 -0.00674 0.02658 0.000001000.00000 45 A29 -0.03708 0.03248 0.000001000.00000 46 A30 -0.02617 0.01354 0.000001000.00000 47 D1 0.05608 -0.05426 0.000001000.00000 48 D2 0.05439 -0.06890 0.000001000.00000 49 D3 0.17166 -0.11282 0.000001000.00000 50 D4 0.16997 -0.12747 0.000001000.00000 51 D5 -0.01186 0.05645 0.000001000.00000 52 D6 -0.01355 0.04181 0.000001000.00000 53 D7 0.00065 -0.01151 0.000001000.00000 54 D8 -0.00782 -0.00916 0.000001000.00000 55 D9 0.01738 -0.01503 0.000001000.00000 56 D10 -0.00737 -0.01012 0.000001000.00000 57 D11 -0.01583 -0.00777 0.000001000.00000 58 D12 0.00936 -0.01364 0.000001000.00000 59 D13 -0.00205 -0.01152 0.000001000.00000 60 D14 -0.01052 -0.00918 0.000001000.00000 61 D15 0.01468 -0.01505 0.000001000.00000 62 D16 0.05523 -0.02922 0.000001000.00000 63 D17 0.15643 -0.07972 0.000001000.00000 64 D18 0.00361 0.04195 0.000001000.00000 65 D19 0.05374 -0.01536 0.000001000.00000 66 D20 0.15494 -0.06586 0.000001000.00000 67 D21 0.00212 0.05580 0.000001000.00000 68 D22 -0.00058 -0.02147 0.000001000.00000 69 D23 0.00208 -0.00844 0.000001000.00000 70 D24 0.00736 -0.00969 0.000001000.00000 71 D25 -0.01732 -0.03468 0.000001000.00000 72 D26 -0.01467 -0.02165 0.000001000.00000 73 D27 -0.00938 -0.02290 0.000001000.00000 74 D28 0.00788 -0.04652 0.000001000.00000 75 D29 0.01053 -0.03349 0.000001000.00000 76 D30 0.01581 -0.03474 0.000001000.00000 77 D31 -0.05623 0.05525 0.000001000.00000 78 D32 -0.05447 0.03651 0.000001000.00000 79 D33 0.01179 -0.03876 0.000001000.00000 80 D34 0.01355 -0.05750 0.000001000.00000 81 D35 -0.17174 0.11875 0.000001000.00000 82 D36 -0.16998 0.10002 0.000001000.00000 83 D37 -0.05506 0.05999 0.000001000.00000 84 D38 -0.00343 -0.04522 0.000001000.00000 85 D39 -0.15629 0.10939 0.000001000.00000 86 D40 -0.05365 0.08044 0.000001000.00000 87 D41 -0.00202 -0.02478 0.000001000.00000 88 D42 -0.15488 0.12984 0.000001000.00000 RFO step: Lambda0=9.706592261D-08 Lambda=-1.50129586D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056233 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00004 0.00000 0.00019 0.00019 2.61075 R2 4.04596 0.00012 0.00000 -0.00178 -0.00178 4.04419 R3 2.02937 0.00002 0.00000 0.00007 0.00007 2.02943 R4 2.02995 0.00000 0.00000 0.00000 0.00000 2.02995 R5 2.61039 0.00003 0.00000 0.00006 0.00006 2.61046 R6 2.03416 -0.00008 0.00000 -0.00002 -0.00002 2.03414 R7 4.04491 -0.00001 0.00000 -0.00080 -0.00080 4.04411 R8 2.02933 0.00001 0.00000 0.00004 0.00004 2.02937 R9 2.03009 -0.00001 0.00000 0.00000 0.00000 2.03009 R10 2.61076 0.00002 0.00000 0.00009 0.00009 2.61085 R11 2.02998 -0.00001 0.00000 0.00000 0.00000 2.02998 R12 2.02943 0.00001 0.00000 0.00004 0.00004 2.02946 R13 2.61006 -0.00004 0.00000 0.00022 0.00022 2.61028 R14 2.03423 -0.00008 0.00000 -0.00007 -0.00007 2.03416 R15 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.02934 0.00001 0.00000 0.00004 0.00004 2.02938 A1 1.80437 -0.00001 0.00000 0.00044 0.00044 1.80481 A2 2.08822 -0.00002 0.00000 -0.00051 -0.00051 2.08771 A3 2.07492 -0.00001 0.00000 0.00006 0.00006 2.07497 A4 1.76353 0.00009 0.00000 0.00093 0.00093 1.76447 A5 1.59359 0.00000 0.00000 0.00019 0.00019 1.59377 A6 2.00206 -0.00001 0.00000 -0.00033 -0.00034 2.00173 A7 2.12258 0.00012 0.00000 0.00046 0.00046 2.12303 A8 2.05067 -0.00007 0.00000 -0.00038 -0.00038 2.05029 A9 2.05058 -0.00006 0.00000 -0.00035 -0.00035 2.05023 A10 1.80358 0.00000 0.00000 0.00024 0.00024 1.80382 A11 2.08977 -0.00003 0.00000 -0.00040 -0.00040 2.08937 A12 2.07335 0.00000 0.00000 0.00010 0.00010 2.07344 A13 1.76142 0.00008 0.00000 0.00064 0.00064 1.76206 A14 1.59631 -0.00001 0.00000 0.00021 0.00021 1.59652 A15 2.00217 -0.00001 0.00000 -0.00024 -0.00024 2.00192 A16 1.80392 0.00003 0.00000 0.00047 0.00047 1.80440 A17 1.59457 -0.00002 0.00000 -0.00003 -0.00003 1.59454 A18 1.76377 0.00007 0.00000 0.00059 0.00059 1.76437 A19 2.07580 -0.00002 0.00000 -0.00050 -0.00050 2.07531 A20 2.08718 -0.00002 0.00000 0.00016 0.00016 2.08734 A21 2.00190 0.00000 0.00000 -0.00023 -0.00023 2.00168 A22 2.12401 0.00009 0.00000 -0.00033 -0.00033 2.12368 A23 2.04976 -0.00005 0.00000 0.00011 0.00011 2.04987 A24 2.04982 -0.00005 0.00000 0.00016 0.00016 2.04998 A25 1.80277 0.00001 0.00000 0.00064 0.00064 1.80340 A26 1.59616 -0.00002 0.00000 -0.00002 -0.00002 1.59614 A27 1.76161 0.00008 0.00000 0.00075 0.00075 1.76236 A28 2.07446 -0.00001 0.00000 -0.00052 -0.00052 2.07394 A29 2.08890 -0.00001 0.00000 0.00015 0.00015 2.08905 A30 2.00240 -0.00001 0.00000 -0.00037 -0.00037 2.00203 D1 1.12774 -0.00006 0.00000 -0.00111 -0.00111 1.12663 D2 -1.64131 -0.00003 0.00000 -0.00021 -0.00021 -1.64152 D3 3.06891 0.00003 0.00000 0.00011 0.00011 3.06902 D4 0.29985 0.00006 0.00000 0.00101 0.00101 0.30087 D5 -0.60172 -0.00004 0.00000 -0.00161 -0.00161 -0.60333 D6 2.91241 -0.00002 0.00000 -0.00071 -0.00071 2.91169 D7 0.00857 -0.00002 0.00000 0.00032 0.00032 0.00890 D8 -2.08822 0.00000 0.00000 0.00077 0.00077 -2.08745 D9 2.17846 0.00001 0.00000 0.00106 0.00106 2.17952 D10 -2.16202 -0.00003 0.00000 0.00032 0.00032 -2.16170 D11 2.02438 -0.00001 0.00000 0.00076 0.00076 2.02514 D12 0.00788 0.00000 0.00000 0.00105 0.00105 0.00893 D13 2.10536 -0.00003 0.00000 0.00051 0.00051 2.10587 D14 0.00857 -0.00001 0.00000 0.00095 0.00095 0.00952 D15 -2.00793 0.00000 0.00000 0.00124 0.00124 -2.00669 D16 -1.13664 0.00007 0.00000 0.00135 0.00135 -1.13528 D17 -3.07535 -0.00002 0.00000 0.00057 0.00057 -3.07478 D18 0.59508 0.00006 0.00000 0.00178 0.00178 0.59686 D19 1.63244 0.00005 0.00000 0.00045 0.00045 1.63289 D20 -0.30627 -0.00004 0.00000 -0.00033 -0.00033 -0.30661 D21 -2.91903 0.00004 0.00000 0.00088 0.00088 -2.91815 D22 0.01004 -0.00004 0.00000 -0.00062 -0.00062 0.00943 D23 2.10796 -0.00006 0.00000 -0.00106 -0.00106 2.10690 D24 -2.15932 -0.00005 0.00000 -0.00123 -0.00123 -2.16055 D25 2.18114 -0.00003 0.00000 -0.00069 -0.00069 2.18045 D26 -2.00412 -0.00005 0.00000 -0.00114 -0.00114 -2.00526 D27 0.01177 -0.00005 0.00000 -0.00131 -0.00131 0.01047 D28 -2.08577 -0.00003 0.00000 -0.00082 -0.00082 -2.08658 D29 0.01216 -0.00005 0.00000 -0.00126 -0.00126 0.01089 D30 2.02805 -0.00005 0.00000 -0.00143 -0.00143 2.02662 D31 1.12739 -0.00006 0.00000 -0.00068 -0.00068 1.12671 D32 -1.64077 -0.00003 0.00000 -0.00053 -0.00053 -1.64130 D33 -0.60326 -0.00005 0.00000 -0.00076 -0.00076 -0.60403 D34 2.91176 -0.00002 0.00000 -0.00061 -0.00061 2.91115 D35 3.06804 0.00004 0.00000 0.00047 0.00047 3.06851 D36 0.29988 0.00006 0.00000 0.00062 0.00062 0.30050 D37 -1.13609 0.00009 0.00000 0.00074 0.00074 -1.13536 D38 0.59532 0.00007 0.00000 0.00092 0.00092 0.59624 D39 -3.07406 0.00000 0.00000 -0.00072 -0.00072 -3.07478 D40 1.63206 0.00007 0.00000 0.00058 0.00058 1.63263 D41 -2.91971 0.00004 0.00000 0.00076 0.00076 -2.91895 D42 -0.30591 -0.00003 0.00000 -0.00088 -0.00088 -0.30679 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-7.021861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262725 -3.243183 0.557377 2 6 0 -4.137704 -2.182965 0.419455 3 6 0 -3.800102 -1.053788 -0.301124 4 6 0 -2.186853 -0.212528 0.825606 5 6 0 -2.034617 -1.097353 1.875714 6 6 0 -1.638863 -2.404824 1.671026 7 1 0 -3.531944 -4.075995 1.179687 8 1 0 -4.924055 -2.089979 1.148623 9 1 0 -2.552486 -0.873295 2.792398 10 1 0 -0.947908 -2.618562 0.876733 11 1 0 -1.590096 -3.082296 2.502841 12 1 0 -2.609268 -3.486410 -0.259783 13 1 0 -4.479161 -0.222623 -0.337187 14 1 0 -3.175201 -1.160917 -1.168358 15 1 0 -1.525035 -0.288058 -0.017150 16 1 0 -2.560766 0.776228 1.015112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381547 0.000000 3 C 2.412312 1.381394 0.000000 4 C 3.227122 2.802392 2.140050 0.000000 5 C 2.801937 2.778888 2.803116 1.381600 0.000000 6 C 2.140091 2.803544 3.222674 2.412714 1.381303 7 H 1.073929 2.128018 3.376158 4.106217 3.405693 8 H 2.107005 1.076421 2.106829 3.334881 3.140512 9 H 3.334086 3.139906 3.340509 2.106792 1.076429 10 H 2.418785 3.251714 3.459896 2.706770 2.119665 11 H 2.570681 3.411685 4.106238 3.377100 2.128587 12 H 1.074205 2.120483 2.708772 3.474882 3.255482 13 H 3.376943 2.128859 1.073898 2.570382 3.411433 14 H 2.705856 2.119468 1.074278 2.419125 3.251361 15 H 3.475977 3.256890 2.417212 1.074218 2.120747 16 H 4.105841 3.405637 2.572429 1.073947 2.127857 6 7 8 9 10 6 C 0.000000 7 H 2.572543 0.000000 8 H 3.341335 2.425531 0.000000 9 H 2.106600 3.717184 3.131557 0.000000 10 H 1.074246 2.982135 4.020332 3.048016 0.000000 11 H 1.073900 2.551263 3.732811 2.426875 1.808779 12 H 2.416514 1.808595 3.048256 4.018383 2.192019 13 H 4.106363 4.248129 2.427464 3.732258 4.436652 14 H 3.459732 3.760088 3.047958 4.019712 3.356779 15 H 2.709907 4.450681 4.019861 3.048231 2.561904 16 H 3.376273 4.951195 3.717270 2.424817 3.760992 11 12 13 14 15 11 H 0.000000 12 H 2.972223 0.000000 13 H 4.958849 3.762286 0.000000 14 H 4.436435 2.560021 1.808743 0.000000 15 H 3.763290 3.385836 2.972131 2.193219 0.000000 16 H 4.247792 4.449471 2.550814 2.982884 1.808592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075621 1.202598 0.174287 2 6 0 -1.389563 -0.007229 -0.414298 3 6 0 -1.064286 -1.209673 0.182839 4 6 0 1.075735 -1.202810 0.174166 5 6 0 1.389287 0.007288 -0.414195 6 6 0 1.064441 1.209863 0.182702 7 1 0 -1.283360 2.117133 -0.348965 8 1 0 -1.566176 -0.011889 -1.476121 9 1 0 1.565291 0.011866 -1.476127 10 1 0 1.087217 1.279003 1.254479 11 1 0 1.267803 2.130774 -0.330940 12 1 0 -1.104781 1.281762 1.245174 13 1 0 -1.267566 -2.130926 -0.330217 14 1 0 -1.087358 -1.278182 1.254682 15 1 0 1.105835 -1.282816 1.244978 16 1 0 1.283133 -2.116948 -0.349950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351360 3.7592838 2.3807868 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8417976666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000027 0.000070 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799091 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041463 0.000027541 0.000062711 2 6 0.000051776 -0.000054868 -0.000075109 3 6 0.000007093 0.000027725 0.000067978 4 6 -0.000129402 -0.000049764 0.000020956 5 6 0.000090740 0.000061500 -0.000041964 6 6 -0.000071501 0.000032959 0.000052630 7 1 -0.000010785 -0.000040970 -0.000043277 8 1 0.000029046 -0.000009766 -0.000046026 9 1 0.000047808 -0.000015819 -0.000027753 10 1 0.000051622 -0.000023675 0.000038465 11 1 -0.000005141 0.000028739 0.000029420 12 1 -0.000024481 0.000016947 -0.000034143 13 1 -0.000055917 -0.000038967 0.000022989 14 1 -0.000025381 0.000059444 -0.000023391 15 1 0.000015277 -0.000051221 0.000015186 16 1 0.000070709 0.000030193 -0.000018673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129402 RMS 0.000046400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082248 RMS 0.000030375 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 --- -0.21142 0.00802 0.01517 0.01621 0.02051 Eigenvalues --- 0.02272 0.04039 0.04085 0.05227 0.05895 Eigenvalues --- 0.06263 0.06428 0.06590 0.06723 0.07113 Eigenvalues --- 0.07625 0.07857 0.08226 0.08314 0.08675 Eigenvalues --- 0.09817 0.10106 0.12358 0.14974 0.14997 Eigenvalues --- 0.15872 0.19232 0.23002 0.34431 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34498 Eigenvalues --- 0.34513 0.34620 0.35871 0.38097 0.39261 Eigenvalues --- 0.41396 0.459641000.000001000.000001000.00000 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 R1 R13 1 0.58305 -0.57453 -0.18188 0.17744 0.17052 R10 D42 D35 D4 D3 1 -0.16978 -0.12036 -0.11906 0.11790 0.11146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 0.17744 -0.00008 -0.21142 2 R2 -0.58355 -0.57453 -0.00009 0.00802 3 R3 0.00454 -0.00446 0.00003 0.01517 4 R4 0.00341 -0.00357 0.00005 0.01621 5 R5 -0.05204 -0.18188 0.00000 0.02051 6 R6 0.00000 0.02177 0.00000 0.02272 7 R7 0.58356 0.58305 -0.00004 0.04039 8 R8 -0.00454 -0.00717 0.00002 0.04085 9 R9 -0.00341 -0.00493 0.00001 0.05227 10 R10 -0.05257 -0.16978 0.00004 0.05895 11 R11 -0.00341 -0.00613 0.00000 0.06263 12 R12 -0.00454 -0.00734 0.00000 0.06428 13 R13 0.05205 0.17052 -0.00001 0.06590 14 R14 0.00000 0.01637 0.00001 0.06723 15 R15 0.00341 -0.00395 0.00000 0.07113 16 R16 0.00454 -0.00405 -0.00003 0.07625 17 A1 0.10953 0.10424 0.00000 0.07857 18 A2 -0.05196 -0.03497 -0.00001 0.08226 19 A3 -0.02228 -0.03045 0.00000 0.08314 20 A4 0.05085 -0.00472 -0.00001 0.08675 21 A5 0.00833 0.04641 -0.00001 0.09817 22 A6 -0.01295 -0.00987 -0.00003 0.10106 23 A7 -0.00009 -0.05692 0.00016 0.12358 24 A8 -0.00772 0.02786 0.00000 0.14974 25 A9 0.00786 0.02490 0.00002 0.14997 26 A10 -0.11069 -0.08852 -0.00002 0.15872 27 A11 0.03721 0.05142 0.00000 0.19232 28 A12 0.00685 -0.00798 0.00012 0.23002 29 A13 -0.03294 -0.01120 0.00000 0.34431 30 A14 0.01018 -0.02148 0.00000 0.34447 31 A15 0.02623 0.01829 0.00000 0.34447 32 A16 -0.10955 -0.09352 0.00000 0.34450 33 A17 -0.00827 -0.04314 0.00000 0.34454 34 A18 -0.05089 -0.01950 0.00000 0.34454 35 A19 0.02232 0.01498 0.00001 0.34498 36 A20 0.05193 0.05061 0.00000 0.34513 37 A21 0.01297 0.01402 0.00000 0.34620 38 A22 0.00010 -0.04339 -0.00010 0.35871 39 A23 0.00772 0.01456 0.00001 0.38097 40 A24 -0.00786 0.02186 0.00003 0.39261 41 A25 0.11069 0.10588 0.00003 0.41396 42 A26 -0.01021 0.04124 -0.00008 0.45964 43 A27 0.03297 -0.01552 0.000001000.00000 44 A28 -0.00680 -0.02295 0.000001000.00000 45 A29 -0.03719 -0.03380 0.000001000.00000 46 A30 -0.02621 -0.01115 0.000001000.00000 47 D1 0.05614 0.06075 0.000001000.00000 48 D2 0.05441 0.06719 0.000001000.00000 49 D3 0.17166 0.11146 0.000001000.00000 50 D4 0.16994 0.11790 0.000001000.00000 51 D5 -0.01181 -0.04660 0.000001000.00000 52 D6 -0.01353 -0.04017 0.000001000.00000 53 D7 0.00062 0.01040 0.000001000.00000 54 D8 -0.00781 0.00474 0.000001000.00000 55 D9 0.01742 0.00869 0.000001000.00000 56 D10 -0.00744 0.00922 0.000001000.00000 57 D11 -0.01586 0.00356 0.000001000.00000 58 D12 0.00936 0.00751 0.000001000.00000 59 D13 -0.00210 0.00931 0.000001000.00000 60 D14 -0.01053 0.00365 0.000001000.00000 61 D15 0.01470 0.00760 0.000001000.00000 62 D16 0.05510 0.01996 0.000001000.00000 63 D17 0.15632 0.07176 0.000001000.00000 64 D18 0.00353 -0.06092 0.000001000.00000 65 D19 0.05365 0.01413 0.000001000.00000 66 D20 0.15488 0.06593 0.000001000.00000 67 D21 0.00208 -0.06675 0.000001000.00000 68 D22 -0.00059 0.02760 0.000001000.00000 69 D23 0.00209 0.01521 0.000001000.00000 70 D24 0.00742 0.01740 0.000001000.00000 71 D25 -0.01739 0.04440 0.000001000.00000 72 D26 -0.01471 0.03201 0.000001000.00000 73 D27 -0.00938 0.03420 0.000001000.00000 74 D28 0.00784 0.05693 0.000001000.00000 75 D29 0.01053 0.04455 0.000001000.00000 76 D30 0.01585 0.04674 0.000001000.00000 77 D31 -0.05611 -0.05323 0.000001000.00000 78 D32 -0.05440 -0.03746 0.000001000.00000 79 D33 0.01183 0.04902 0.000001000.00000 80 D34 0.01355 0.06479 0.000001000.00000 81 D35 -0.17164 -0.11906 0.000001000.00000 82 D36 -0.16993 -0.10329 0.000001000.00000 83 D37 -0.05513 -0.06404 0.000001000.00000 84 D38 -0.00352 0.04050 0.000001000.00000 85 D39 -0.15633 -0.10311 0.000001000.00000 86 D40 -0.05367 -0.08130 0.000001000.00000 87 D41 -0.00207 0.02325 0.000001000.00000 88 D42 -0.15487 -0.12036 0.000001000.00000 RFO step: Lambda0=3.040386387D-08 Lambda=-1.61577404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123560 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 -0.00004 0.00000 0.00034 0.00034 2.61108 R2 4.04419 0.00008 0.00000 -0.00249 -0.00249 4.04169 R3 2.02943 0.00001 0.00000 0.00007 0.00007 2.02950 R4 2.02995 0.00001 0.00000 0.00005 0.00005 2.03000 R5 2.61046 -0.00002 0.00000 -0.00002 -0.00002 2.61044 R6 2.03414 -0.00005 0.00000 0.00000 0.00000 2.03414 R7 4.04411 0.00001 0.00000 -0.00056 -0.00056 4.04355 R8 2.02937 0.00000 0.00000 0.00005 0.00005 2.02942 R9 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R10 2.61085 -0.00004 0.00000 -0.00010 -0.00010 2.61075 R11 2.02998 0.00000 0.00000 0.00002 0.00002 2.02999 R12 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 R13 2.61028 -0.00004 0.00000 0.00036 0.00036 2.61065 R14 2.03416 -0.00005 0.00000 -0.00005 -0.00005 2.03410 R15 2.03003 0.00001 0.00000 0.00005 0.00005 2.03008 R16 2.02938 0.00000 0.00000 0.00005 0.00005 2.02942 A1 1.80481 -0.00002 0.00000 0.00037 0.00037 1.80518 A2 2.08771 -0.00001 0.00000 -0.00057 -0.00057 2.08713 A3 2.07497 -0.00001 0.00000 0.00006 0.00006 2.07503 A4 1.76447 0.00005 0.00000 0.00064 0.00064 1.76510 A5 1.59377 0.00001 0.00000 0.00074 0.00074 1.59451 A6 2.00173 0.00000 0.00000 -0.00036 -0.00036 2.00137 A7 2.12303 0.00008 0.00000 0.00064 0.00064 2.12367 A8 2.05029 -0.00004 0.00000 -0.00048 -0.00048 2.04981 A9 2.05023 -0.00004 0.00000 -0.00038 -0.00038 2.04985 A10 1.80382 0.00000 0.00000 0.00017 0.00016 1.80399 A11 2.08937 -0.00002 0.00000 -0.00065 -0.00065 2.08872 A12 2.07344 0.00001 0.00000 0.00059 0.00059 2.07403 A13 1.76206 0.00005 0.00000 0.00060 0.00060 1.76267 A14 1.59652 -0.00002 0.00000 -0.00025 -0.00025 1.59628 A15 2.00192 0.00000 0.00000 -0.00019 -0.00019 2.00173 A16 1.80440 0.00002 0.00000 0.00032 0.00032 1.80472 A17 1.59454 -0.00002 0.00000 -0.00018 -0.00018 1.59436 A18 1.76437 0.00004 0.00000 0.00032 0.00032 1.76469 A19 2.07531 0.00000 0.00000 -0.00057 -0.00057 2.07474 A20 2.08734 -0.00002 0.00000 0.00044 0.00044 2.08778 A21 2.00168 0.00000 0.00000 -0.00015 -0.00015 2.00153 A22 2.12368 0.00006 0.00000 -0.00065 -0.00065 2.12303 A23 2.04987 -0.00003 0.00000 0.00042 0.00042 2.05028 A24 2.04998 -0.00004 0.00000 0.00033 0.00033 2.05031 A25 1.80340 0.00000 0.00000 0.00080 0.00080 1.80421 A26 1.59614 -0.00001 0.00000 0.00024 0.00024 1.59638 A27 1.76236 0.00004 0.00000 0.00077 0.00077 1.76313 A28 2.07394 0.00000 0.00000 -0.00062 -0.00063 2.07331 A29 2.08905 -0.00001 0.00000 0.00007 0.00007 2.08911 A30 2.00203 0.00000 0.00000 -0.00040 -0.00040 2.00162 D1 1.12663 -0.00002 0.00000 -0.00056 -0.00056 1.12607 D2 -1.64152 -0.00002 0.00000 0.00018 0.00018 -1.64135 D3 3.06902 0.00002 0.00000 0.00021 0.00021 3.06923 D4 0.30087 0.00002 0.00000 0.00095 0.00095 0.30182 D5 -0.60333 -0.00002 0.00000 -0.00168 -0.00168 -0.60501 D6 2.91169 -0.00002 0.00000 -0.00094 -0.00094 2.91076 D7 0.00890 -0.00002 0.00000 -0.00073 -0.00073 0.00817 D8 -2.08745 -0.00002 0.00000 -0.00028 -0.00028 -2.08773 D9 2.17952 -0.00002 0.00000 -0.00001 -0.00001 2.17951 D10 -2.16170 -0.00002 0.00000 -0.00051 -0.00051 -2.16221 D11 2.02514 -0.00002 0.00000 -0.00006 -0.00006 2.02508 D12 0.00893 -0.00002 0.00000 0.00021 0.00021 0.00913 D13 2.10587 -0.00003 0.00000 -0.00039 -0.00039 2.10548 D14 0.00952 -0.00002 0.00000 0.00006 0.00006 0.00958 D15 -2.00669 -0.00002 0.00000 0.00033 0.00033 -2.00636 D16 -1.13528 0.00004 0.00000 0.00221 0.00221 -1.13307 D17 -3.07478 -0.00001 0.00000 0.00165 0.00165 -3.07313 D18 0.59686 0.00002 0.00000 0.00221 0.00221 0.59907 D19 1.63289 0.00004 0.00000 0.00145 0.00145 1.63434 D20 -0.30661 -0.00002 0.00000 0.00089 0.00089 -0.30572 D21 -2.91815 0.00001 0.00000 0.00145 0.00145 -2.91671 D22 0.00943 -0.00003 0.00000 -0.00236 -0.00236 0.00707 D23 2.10690 -0.00004 0.00000 -0.00295 -0.00295 2.10396 D24 -2.16055 -0.00003 0.00000 -0.00311 -0.00311 -2.16366 D25 2.18045 -0.00003 0.00000 -0.00275 -0.00275 2.17770 D26 -2.00526 -0.00004 0.00000 -0.00334 -0.00334 -2.00860 D27 0.01047 -0.00004 0.00000 -0.00350 -0.00350 0.00697 D28 -2.08658 -0.00004 0.00000 -0.00293 -0.00293 -2.08951 D29 0.01089 -0.00004 0.00000 -0.00352 -0.00352 0.00737 D30 2.02662 -0.00004 0.00000 -0.00368 -0.00368 2.02294 D31 1.12671 -0.00003 0.00000 0.00033 0.00033 1.12704 D32 -1.64130 -0.00001 0.00000 -0.00006 -0.00006 -1.64136 D33 -0.60403 -0.00002 0.00000 0.00053 0.00053 -0.60350 D34 2.91115 0.00000 0.00000 0.00015 0.00015 2.91129 D35 3.06851 0.00002 0.00000 0.00116 0.00116 3.06967 D36 0.30050 0.00004 0.00000 0.00078 0.00078 0.30128 D37 -1.13536 0.00006 0.00000 0.00097 0.00097 -1.13439 D38 0.59624 0.00006 0.00000 0.00152 0.00152 0.59777 D39 -3.07478 0.00001 0.00000 -0.00059 -0.00059 -3.07536 D40 1.63263 0.00005 0.00000 0.00137 0.00137 1.63400 D41 -2.91895 0.00004 0.00000 0.00192 0.00192 -2.91703 D42 -0.30679 0.00000 0.00000 -0.00019 -0.00019 -0.30697 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004510 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-7.928312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.261702 -3.243108 0.557259 2 6 0 -4.137420 -2.183339 0.418787 3 6 0 -3.800620 -1.053242 -0.300707 4 6 0 -2.186634 -0.213025 0.825185 5 6 0 -2.034896 -1.097037 1.875982 6 6 0 -1.639851 -2.404950 1.671454 7 1 0 -3.531651 -4.076245 1.178881 8 1 0 -4.924086 -2.091285 1.147733 9 1 0 -2.552115 -0.872092 2.792781 10 1 0 -0.948057 -2.618399 0.877775 11 1 0 -1.590726 -3.082195 2.503463 12 1 0 -2.608173 -3.486517 -0.259824 13 1 0 -4.480499 -0.222645 -0.335143 14 1 0 -3.176537 -1.158599 -1.168735 15 1 0 -1.524929 -0.290444 -0.017498 16 1 0 -2.558890 0.776573 1.013578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381726 0.000000 3 C 2.412893 1.381385 0.000000 4 C 3.226292 2.802295 2.139753 0.000000 5 C 2.801733 2.779222 2.803154 1.381548 0.000000 6 C 2.138771 2.802880 3.222647 2.412401 1.381495 7 H 1.073966 2.127862 3.376400 4.105928 3.406157 8 H 2.106864 1.076419 2.106582 3.335497 3.141065 9 H 3.335085 3.141402 3.340845 2.106984 1.076400 10 H 2.417839 3.251459 3.460585 2.706042 2.119476 11 H 2.570168 3.411666 4.106537 3.376960 2.128820 12 H 1.074232 2.120704 2.710061 3.474290 3.255753 13 H 3.377136 2.128481 1.073924 2.570656 3.410954 14 H 2.707672 2.119814 1.074268 2.418622 3.252296 15 H 3.473464 3.255534 2.416782 1.074226 2.120359 16 H 4.106095 3.406848 2.572443 1.073951 2.128080 6 7 8 9 10 6 C 0.000000 7 H 2.571919 0.000000 8 H 3.340489 2.424853 0.000000 9 H 2.106954 3.718974 3.133506 0.000000 10 H 1.074274 2.981767 4.019892 3.047924 0.000000 11 H 1.073924 2.551439 3.732451 2.427454 1.808588 12 H 2.416045 1.808442 3.048170 4.019548 2.191745 13 H 4.105870 4.247684 2.426418 3.731535 4.437224 14 H 3.461425 3.761657 3.047926 4.020646 3.359366 15 H 2.708671 4.448657 4.019336 3.048130 2.560013 16 H 3.376318 4.952114 3.719779 2.425635 3.760194 11 12 13 14 15 11 H 0.000000 12 H 2.972277 0.000000 13 H 4.958377 3.763527 0.000000 14 H 4.438474 2.562881 1.808647 0.000000 15 H 3.762106 3.383345 2.973364 2.192453 0.000000 16 H 4.248198 4.449486 2.551484 2.981421 1.808514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073948 1.203563 0.174798 2 6 0 -1.389744 -0.005980 -0.413801 3 6 0 -1.065189 -1.209304 0.181932 4 6 0 1.074545 -1.203290 0.174916 5 6 0 1.389452 0.005954 -0.414354 6 6 0 1.064804 1.209081 0.181984 7 1 0 -1.281918 2.118141 -0.348364 8 1 0 -1.566885 -0.009813 -1.475538 9 1 0 1.566560 0.009775 -1.476077 10 1 0 1.088503 1.278355 1.253760 11 1 0 1.269440 2.129776 -0.331590 12 1 0 -1.103222 1.282964 1.245691 13 1 0 -1.269085 -2.129495 -0.332837 14 1 0 -1.088847 -1.279864 1.253620 15 1 0 1.103591 -1.281602 1.245890 16 1 0 1.282333 -2.118374 -0.347404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350372 3.7601759 2.3809373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8471102497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000028 0.000394 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800248 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006333 0.000016366 0.000046590 2 6 0.000053626 0.000061772 -0.000054739 3 6 -0.000162611 -0.000128979 0.000000887 4 6 0.000061815 -0.000014706 0.000165585 5 6 0.000074277 0.000134893 -0.000106209 6 6 -0.000062814 -0.000043685 -0.000008706 7 1 0.000014626 -0.000029703 -0.000036698 8 1 0.000029175 0.000002324 -0.000024619 9 1 0.000014147 -0.000018973 -0.000032339 10 1 0.000039485 -0.000037081 0.000038726 11 1 -0.000038493 0.000043372 0.000033810 12 1 -0.000025113 0.000044524 -0.000035212 13 1 -0.000030389 -0.000025679 0.000011711 14 1 0.000011844 0.000030022 0.000008473 15 1 -0.000005462 -0.000039292 -0.000001751 16 1 0.000019554 0.000004824 -0.000005510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165585 RMS 0.000056046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131919 RMS 0.000030997 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 --- -0.20707 0.00450 0.01559 0.01586 0.02059 Eigenvalues --- 0.02558 0.04031 0.04090 0.05232 0.05871 Eigenvalues --- 0.06264 0.06434 0.06602 0.06753 0.07116 Eigenvalues --- 0.07562 0.07854 0.08223 0.08314 0.08675 Eigenvalues --- 0.09826 0.10109 0.11536 0.14971 0.14995 Eigenvalues --- 0.15876 0.19236 0.22749 0.34430 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34499 Eigenvalues --- 0.34516 0.34620 0.35751 0.38103 0.39246 Eigenvalues --- 0.41367 0.459811000.000001000.000001000.00000 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 R1 R13 1 0.58077 -0.57870 0.18222 -0.17786 -0.17119 R10 D42 D4 A25 D3 1 0.17047 0.12914 -0.12811 -0.11051 -0.10781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05259 -0.17786 -0.00011 -0.20707 2 R2 -0.58344 0.58077 -0.00007 0.00450 3 R3 0.00454 0.00384 0.00002 0.01559 4 R4 0.00342 0.00311 0.00000 0.01586 5 R5 -0.05205 0.18222 0.00001 0.02059 6 R6 0.00001 -0.02100 0.00005 0.02558 7 R7 0.58371 -0.57870 0.00002 0.04031 8 R8 -0.00453 0.00686 -0.00004 0.04090 9 R9 -0.00340 0.00507 0.00000 0.05232 10 R10 -0.05252 0.17047 0.00001 0.05871 11 R11 -0.00340 0.00607 0.00001 0.06264 12 R12 -0.00453 0.00738 0.00001 0.06434 13 R13 0.05205 -0.17119 -0.00001 0.06602 14 R14 0.00001 -0.01512 0.00000 0.06753 15 R15 0.00342 0.00329 -0.00001 0.07116 16 R16 0.00454 0.00380 -0.00003 0.07562 17 A1 0.10949 -0.10632 0.00000 0.07854 18 A2 -0.05212 0.03941 0.00000 0.08223 19 A3 -0.02238 0.02950 0.00000 0.08314 20 A4 0.05095 -0.00037 -0.00001 0.08675 21 A5 0.00836 -0.05006 -0.00002 0.09826 22 A6 -0.01303 0.01203 -0.00001 0.10109 23 A7 0.00001 0.05102 0.00013 0.11536 24 A8 -0.00774 -0.02201 0.00001 0.14971 25 A9 0.00779 -0.02056 -0.00001 0.14995 26 A10 -0.11079 0.08678 -0.00001 0.15876 27 A11 0.03726 -0.04935 0.00000 0.19236 28 A12 0.00687 0.00835 0.00010 0.22749 29 A13 -0.03299 0.00092 0.00000 0.34430 30 A14 0.01032 0.02571 0.00000 0.34447 31 A15 0.02624 -0.01670 0.00000 0.34447 32 A16 -0.10961 0.08894 0.00000 0.34450 33 A17 -0.00824 0.05074 0.00000 0.34454 34 A18 -0.05085 0.00953 0.00000 0.34454 35 A19 0.02231 -0.00871 0.00000 0.34499 36 A20 0.05202 -0.05372 0.00000 0.34516 37 A21 0.01300 -0.01315 -0.00001 0.34620 38 A22 0.00002 0.04602 -0.00007 0.35751 39 A23 0.00777 -0.01585 -0.00003 0.38103 40 A24 -0.00781 -0.02134 0.00006 0.39246 41 A25 0.11058 -0.11051 -0.00009 0.41367 42 A26 -0.01008 -0.04236 -0.00013 0.45981 43 A27 0.03294 0.01108 0.000001000.00000 44 A28 -0.00693 0.02732 0.000001000.00000 45 A29 -0.03728 0.03279 0.000001000.00000 46 A30 -0.02628 0.01353 0.000001000.00000 47 D1 0.05624 -0.05147 0.000001000.00000 48 D2 0.05445 -0.07177 0.000001000.00000 49 D3 0.17171 -0.10781 0.000001000.00000 50 D4 0.16992 -0.12811 0.000001000.00000 51 D5 -0.01171 0.06183 0.000001000.00000 52 D6 -0.01350 0.04153 0.000001000.00000 53 D7 0.00051 -0.01337 0.000001000.00000 54 D8 -0.00786 -0.01107 0.000001000.00000 55 D9 0.01740 -0.01663 0.000001000.00000 56 D10 -0.00751 -0.01402 0.000001000.00000 57 D11 -0.01588 -0.01172 0.000001000.00000 58 D12 0.00938 -0.01728 0.000001000.00000 59 D13 -0.00217 -0.01484 0.000001000.00000 60 D14 -0.01054 -0.01254 0.000001000.00000 61 D15 0.01472 -0.01810 0.000001000.00000 62 D16 0.05493 -0.03105 0.000001000.00000 63 D17 0.15617 -0.06975 0.000001000.00000 64 D18 0.00338 0.05402 0.000001000.00000 65 D19 0.05355 -0.01105 0.000001000.00000 66 D20 0.15479 -0.04974 0.000001000.00000 67 D21 0.00200 0.07402 0.000001000.00000 68 D22 -0.00057 -0.02096 0.000001000.00000 69 D23 0.00213 -0.00063 0.000001000.00000 70 D24 0.00749 -0.00137 0.000001000.00000 71 D25 -0.01744 -0.04044 0.000001000.00000 72 D26 -0.01475 -0.02010 0.000001000.00000 73 D27 -0.00939 -0.02085 0.000001000.00000 74 D28 0.00783 -0.05161 0.000001000.00000 75 D29 0.01052 -0.03128 0.000001000.00000 76 D30 0.01589 -0.03202 0.000001000.00000 77 D31 -0.05593 0.05752 0.000001000.00000 78 D32 -0.05430 0.03603 0.000001000.00000 79 D33 0.01193 -0.05302 0.000001000.00000 80 D34 0.01357 -0.07450 0.000001000.00000 81 D35 -0.17151 0.10628 0.000001000.00000 82 D36 -0.16987 0.08479 0.000001000.00000 83 D37 -0.05529 0.05816 0.000001000.00000 84 D38 -0.00370 -0.04895 0.000001000.00000 85 D39 -0.15643 0.10654 0.000001000.00000 86 D40 -0.05375 0.08076 0.000001000.00000 87 D41 -0.00216 -0.02635 0.000001000.00000 88 D42 -0.15489 0.12914 0.000001000.00000 RFO step: Lambda0=5.769818430D-08 Lambda=-1.64579941D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198217 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 -0.00002 0.00000 0.00008 0.00008 2.61116 R2 4.04169 0.00000 0.00000 -0.00066 -0.00066 4.04104 R3 2.02950 0.00000 0.00000 0.00002 0.00002 2.02953 R4 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R5 2.61044 -0.00013 0.00000 -0.00016 -0.00016 2.61028 R6 2.03414 -0.00004 0.00000 0.00000 0.00000 2.03414 R7 4.04355 0.00013 0.00000 0.00063 0.00063 4.04418 R8 2.02942 0.00000 0.00000 0.00003 0.00003 2.02946 R9 2.03007 0.00000 0.00000 -0.00007 -0.00007 2.03001 R10 2.61075 -0.00013 0.00000 -0.00025 -0.00025 2.61050 R11 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 R12 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R13 2.61065 0.00000 0.00000 0.00028 0.00028 2.61093 R14 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R15 2.03008 0.00000 0.00000 0.00002 0.00002 2.03010 R16 2.02942 0.00000 0.00000 0.00003 0.00003 2.02945 A1 1.80518 0.00000 0.00000 -0.00005 -0.00005 1.80513 A2 2.08713 -0.00001 0.00000 -0.00030 -0.00030 2.08684 A3 2.07503 -0.00001 0.00000 0.00017 0.00017 2.07521 A4 1.76510 0.00001 0.00000 -0.00024 -0.00024 1.76486 A5 1.59451 0.00001 0.00000 0.00070 0.00070 1.59521 A6 2.00137 0.00000 0.00000 -0.00005 -0.00005 2.00132 A7 2.12367 0.00005 0.00000 0.00079 0.00079 2.12446 A8 2.04981 -0.00002 0.00000 -0.00039 -0.00039 2.04943 A9 2.04985 -0.00003 0.00000 -0.00029 -0.00029 2.04956 A10 1.80399 -0.00001 0.00000 0.00005 0.00004 1.80403 A11 2.08872 -0.00001 0.00000 -0.00071 -0.00071 2.08801 A12 2.07403 0.00001 0.00000 0.00094 0.00094 2.07498 A13 1.76267 0.00004 0.00000 0.00041 0.00041 1.76308 A14 1.59628 -0.00003 0.00000 -0.00080 -0.00080 1.59548 A15 2.00173 0.00000 0.00000 -0.00004 -0.00004 2.00170 A16 1.80472 -0.00001 0.00000 -0.00011 -0.00011 1.80460 A17 1.59436 -0.00001 0.00000 -0.00017 -0.00017 1.59419 A18 1.76469 0.00002 0.00000 -0.00020 -0.00020 1.76448 A19 2.07474 0.00000 0.00000 -0.00045 -0.00045 2.07429 A20 2.08778 -0.00001 0.00000 0.00064 0.00064 2.08842 A21 2.00153 0.00001 0.00000 0.00002 0.00002 2.00155 A22 2.12303 0.00005 0.00000 -0.00037 -0.00037 2.12266 A23 2.05028 -0.00002 0.00000 0.00040 0.00040 2.05068 A24 2.05031 -0.00003 0.00000 0.00030 0.00030 2.05061 A25 1.80421 0.00000 0.00000 0.00041 0.00041 1.80462 A26 1.59638 0.00000 0.00000 -0.00002 -0.00002 1.59635 A27 1.76313 0.00002 0.00000 0.00031 0.00031 1.76344 A28 2.07331 0.00000 0.00000 -0.00024 -0.00024 2.07307 A29 2.08911 -0.00002 0.00000 -0.00001 -0.00001 2.08911 A30 2.00162 0.00000 0.00000 -0.00012 -0.00012 2.00150 D1 1.12607 0.00000 0.00000 0.00062 0.00062 1.12669 D2 -1.64135 0.00000 0.00000 0.00035 0.00035 -1.64099 D3 3.06923 0.00001 0.00000 0.00015 0.00015 3.06938 D4 0.30182 0.00001 0.00000 -0.00012 -0.00012 0.30170 D5 -0.60501 -0.00001 0.00000 -0.00024 -0.00024 -0.60525 D6 2.91076 -0.00001 0.00000 -0.00050 -0.00050 2.91025 D7 0.00817 -0.00003 0.00000 -0.00216 -0.00216 0.00601 D8 -2.08773 -0.00003 0.00000 -0.00197 -0.00197 -2.08970 D9 2.17951 -0.00003 0.00000 -0.00187 -0.00187 2.17764 D10 -2.16221 -0.00002 0.00000 -0.00171 -0.00171 -2.16392 D11 2.02508 -0.00003 0.00000 -0.00152 -0.00152 2.02356 D12 0.00913 -0.00003 0.00000 -0.00142 -0.00142 0.00771 D13 2.10548 -0.00003 0.00000 -0.00178 -0.00178 2.10369 D14 0.00958 -0.00004 0.00000 -0.00159 -0.00159 0.00799 D15 -2.00636 -0.00004 0.00000 -0.00150 -0.00150 -2.00786 D16 -1.13307 0.00002 0.00000 0.00225 0.00225 -1.13082 D17 -3.07313 -0.00001 0.00000 0.00204 0.00204 -3.07108 D18 0.59907 -0.00001 0.00000 0.00164 0.00164 0.60071 D19 1.63434 0.00002 0.00000 0.00250 0.00250 1.63684 D20 -0.30572 -0.00001 0.00000 0.00229 0.00229 -0.30343 D21 -2.91671 -0.00001 0.00000 0.00189 0.00189 -2.91482 D22 0.00707 -0.00002 0.00000 -0.00370 -0.00370 0.00337 D23 2.10396 -0.00002 0.00000 -0.00423 -0.00423 2.09973 D24 -2.16366 -0.00001 0.00000 -0.00427 -0.00427 -2.16793 D25 2.17770 -0.00002 0.00000 -0.00428 -0.00428 2.17341 D26 -2.00860 -0.00002 0.00000 -0.00482 -0.00482 -2.01342 D27 0.00697 -0.00001 0.00000 -0.00486 -0.00486 0.00211 D28 -2.08951 -0.00002 0.00000 -0.00445 -0.00445 -2.09397 D29 0.00737 -0.00002 0.00000 -0.00499 -0.00499 0.00239 D30 2.02294 -0.00001 0.00000 -0.00503 -0.00503 2.01791 D31 1.12704 -0.00002 0.00000 0.00163 0.00163 1.12867 D32 -1.64136 0.00000 0.00000 0.00056 0.00056 -1.64080 D33 -0.60350 0.00000 0.00000 0.00205 0.00205 -0.60144 D34 2.91129 0.00002 0.00000 0.00098 0.00098 2.91227 D35 3.06967 -0.00001 0.00000 0.00161 0.00161 3.07128 D36 0.30128 0.00001 0.00000 0.00053 0.00053 0.30181 D37 -1.13439 0.00004 0.00000 0.00102 0.00102 -1.13337 D38 0.59777 0.00004 0.00000 0.00116 0.00116 0.59892 D39 -3.07536 0.00002 0.00000 0.00035 0.00035 -3.07502 D40 1.63400 0.00001 0.00000 0.00211 0.00211 1.63611 D41 -2.91703 0.00002 0.00000 0.00225 0.00225 -2.91478 D42 -0.30697 0.00000 0.00000 0.00144 0.00144 -0.30553 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-7.941477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260616 -3.243116 0.556309 2 6 0 -4.137074 -2.183849 0.418273 3 6 0 -3.801825 -1.052630 -0.300022 4 6 0 -2.185720 -0.213636 0.824375 5 6 0 -2.035231 -1.096588 1.876067 6 6 0 -1.640671 -2.404971 1.672618 7 1 0 -3.530528 -4.076826 1.177201 8 1 0 -4.924085 -2.093374 1.147043 9 1 0 -2.552004 -0.870280 2.792743 10 1 0 -0.947644 -2.618889 0.880129 11 1 0 -1.592715 -3.081784 2.505065 12 1 0 -2.606685 -3.485746 -0.260704 13 1 0 -4.482517 -0.222563 -0.331651 14 1 0 -3.178885 -1.155431 -1.169133 15 1 0 -1.524456 -0.293847 -0.018386 16 1 0 -2.556131 0.776980 1.011042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381767 0.000000 3 C 2.413388 1.381303 0.000000 4 C 3.225679 2.802577 2.140087 0.000000 5 C 2.801948 2.779397 2.803240 1.381415 0.000000 6 C 2.138424 2.802554 3.223465 2.412165 1.381642 7 H 1.073979 2.127729 3.376619 4.105755 3.406779 8 H 2.106657 1.076419 2.106326 3.337090 3.141741 9 H 3.336783 3.142614 3.340733 2.107087 1.076366 10 H 2.417511 3.251928 3.462987 2.705768 2.119467 11 H 2.570131 3.410976 4.106842 3.376780 2.128958 12 H 1.074247 2.120858 2.711081 3.472940 3.255830 13 H 3.377167 2.127994 1.073942 2.571333 3.409861 14 H 2.709660 2.120289 1.074233 2.418145 3.253406 15 H 3.470261 3.254005 2.416915 1.074221 2.119962 16 H 4.106611 3.408411 2.572570 1.073950 2.128348 6 7 8 9 10 6 C 0.000000 7 H 2.571399 0.000000 8 H 3.339780 2.424251 0.000000 9 H 2.107246 3.721481 3.135452 0.000000 10 H 1.074284 2.980792 4.019887 3.047900 0.000000 11 H 1.073938 2.551166 3.730846 2.427704 1.808536 12 H 2.416401 1.808434 3.048081 4.020845 2.192113 13 H 4.105617 4.247147 2.425170 3.729377 4.439157 14 H 3.464535 3.763441 3.047971 4.021287 3.364465 15 H 2.707369 4.445748 4.019203 3.048045 2.558488 16 H 3.376472 4.953432 3.723525 2.426508 3.759826 11 12 13 14 15 11 H 0.000000 12 H 2.973348 0.000000 13 H 4.957122 3.764591 0.000000 14 H 4.441453 2.565741 1.808611 0.000000 15 H 3.760991 3.379076 2.975456 2.191730 0.000000 16 H 4.248569 4.448677 2.552033 2.979127 1.808520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072018 1.204916 0.176028 2 6 0 -1.389887 -0.003772 -0.413303 3 6 0 -1.067107 -1.208462 0.180440 4 6 0 1.072972 -1.204238 0.176312 5 6 0 1.389500 0.003647 -0.414561 6 6 0 1.066398 1.207915 0.180653 7 1 0 -1.279289 2.120030 -0.346501 8 1 0 -1.567885 -0.006098 -1.474900 9 1 0 1.567543 0.006034 -1.476097 10 1 0 1.091436 1.278304 1.252336 11 1 0 1.271835 2.127825 -0.334035 12 1 0 -1.100663 1.283786 1.246993 13 1 0 -1.271523 -2.127099 -0.336932 14 1 0 -1.091408 -1.281934 1.251881 15 1 0 1.100317 -1.280164 1.247497 16 1 0 1.280493 -2.120724 -0.343648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348484 3.7600061 2.3806801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8424275138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000005 0.000673 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801270 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112060 0.000015980 0.000092842 2 6 -0.000023596 0.000107685 -0.000069173 3 6 -0.000256019 -0.000168645 -0.000025819 4 6 0.000155115 0.000010673 0.000242388 5 6 0.000139809 0.000175658 -0.000113161 6 6 -0.000138123 -0.000107781 -0.000084035 7 1 0.000015134 -0.000038280 -0.000057536 8 1 0.000051053 0.000027441 0.000013244 9 1 -0.000033260 -0.000025135 -0.000040021 10 1 0.000024248 -0.000046532 0.000035675 11 1 -0.000028603 0.000061379 0.000038026 12 1 -0.000019293 0.000061973 -0.000030573 13 1 -0.000013300 -0.000017802 -0.000028767 14 1 0.000036165 -0.000020651 0.000023849 15 1 -0.000008950 -0.000015668 -0.000013905 16 1 -0.000012441 -0.000020295 0.000016965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256019 RMS 0.000085269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207911 RMS 0.000039539 Search for a saddle point. Step number 21 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 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20553 0.00373 0.01538 0.01686 0.02026 Eigenvalues --- 0.02710 0.04007 0.04124 0.05242 0.05854 Eigenvalues --- 0.06266 0.06435 0.06608 0.06744 0.07102 Eigenvalues --- 0.07514 0.07853 0.08210 0.08312 0.08672 Eigenvalues --- 0.09820 0.10108 0.11109 0.14974 0.14999 Eigenvalues --- 0.15872 0.19239 0.22691 0.34429 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34501 Eigenvalues --- 0.34519 0.34620 0.35712 0.38106 0.39239 Eigenvalues --- 0.41350 0.460361000.000001000.000001000.00000 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 R1 R10 1 0.59081 -0.57433 -0.18426 0.17780 -0.17295 R13 D4 D42 A25 A1 1 0.17184 0.12465 -0.12132 0.11498 0.10808 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05260 0.17780 0.00026 -0.20553 2 R2 -0.58338 -0.57433 -0.00003 0.00373 3 R3 0.00455 -0.00337 -0.00002 0.01538 4 R4 0.00342 -0.00284 0.00003 0.01686 5 R5 -0.05208 -0.18426 0.00002 0.02026 6 R6 0.00001 0.01999 -0.00009 0.02710 7 R7 0.58379 0.59081 0.00001 0.04007 8 R8 -0.00452 -0.00655 -0.00005 0.04124 9 R9 -0.00340 -0.00543 -0.00002 0.05242 10 R10 -0.05247 -0.17295 0.00001 0.05854 11 R11 -0.00340 -0.00604 0.00001 0.06266 12 R12 -0.00452 -0.00744 0.00002 0.06435 13 R13 0.05205 0.17184 -0.00002 0.06608 14 R14 0.00001 0.01370 -0.00003 0.06744 15 R15 0.00342 -0.00284 -0.00002 0.07102 16 R16 0.00455 -0.00362 -0.00002 0.07514 17 A1 0.10948 0.10808 0.00000 0.07853 18 A2 -0.05218 -0.04433 0.00002 0.08210 19 A3 -0.02238 -0.02651 0.00001 0.08312 20 A4 0.05103 0.00427 -0.00001 0.08672 21 A5 0.00832 0.05088 0.00000 0.09820 22 A6 -0.01305 -0.01329 -0.00001 0.10108 23 A7 0.00019 -0.03944 0.00011 0.11109 24 A8 -0.00781 0.01570 0.00001 0.14974 25 A9 0.00770 0.01531 -0.00001 0.14999 26 A10 -0.11086 -0.08517 0.00000 0.15872 27 A11 0.03724 0.04484 0.00001 0.19239 28 A12 0.00686 -0.00401 0.00006 0.22691 29 A13 -0.03303 0.00958 0.00000 0.34429 30 A14 0.01043 -0.03544 0.00000 0.34447 31 A15 0.02620 0.01557 0.00000 0.34447 32 A16 -0.10964 -0.08604 0.00000 0.34450 33 A17 -0.00823 -0.05974 0.00000 0.34454 34 A18 -0.05081 -0.00024 0.00000 0.34454 35 A19 0.02223 0.00346 0.00000 0.34501 36 A20 0.05203 0.05730 0.00001 0.34519 37 A21 0.01298 0.01258 0.00000 0.34620 38 A22 -0.00015 -0.04452 -0.00005 0.35712 39 A23 0.00788 0.01724 -0.00002 0.38106 40 A24 -0.00773 0.02109 0.00008 0.39239 41 A25 0.11052 0.11498 -0.00010 0.41350 42 A26 -0.00999 0.03975 -0.00013 0.46036 43 A27 0.03292 -0.00596 0.000001000.00000 44 A28 -0.00702 -0.03011 0.000001000.00000 45 A29 -0.03727 -0.03225 0.000001000.00000 46 A30 -0.02630 -0.01525 0.000001000.00000 47 D1 0.05625 0.04305 0.000001000.00000 48 D2 0.05445 0.06462 0.000001000.00000 49 D3 0.17173 0.10307 0.000001000.00000 50 D4 0.16992 0.12465 0.000001000.00000 51 D5 -0.01170 -0.07333 0.000001000.00000 52 D6 -0.01351 -0.05175 0.000001000.00000 53 D7 0.00035 0.00964 0.000001000.00000 54 D8 -0.00795 0.01022 0.000001000.00000 55 D9 0.01733 0.01752 0.000001000.00000 56 D10 -0.00757 0.01342 0.000001000.00000 57 D11 -0.01587 0.01399 0.000001000.00000 58 D12 0.00940 0.02129 0.000001000.00000 59 D13 -0.00224 0.01487 0.000001000.00000 60 D14 -0.01054 0.01544 0.000001000.00000 61 D15 0.01473 0.02274 0.000001000.00000 62 D16 0.05485 0.04913 0.000001000.00000 63 D17 0.15610 0.07570 0.000001000.00000 64 D18 0.00328 -0.04521 0.000001000.00000 65 D19 0.05350 0.02763 0.000001000.00000 66 D20 0.15475 0.05420 0.000001000.00000 67 D21 0.00193 -0.06671 0.000001000.00000 68 D22 -0.00047 0.00506 0.000001000.00000 69 D23 0.00219 -0.02281 0.000001000.00000 70 D24 0.00756 -0.02358 0.000001000.00000 71 D25 -0.01744 0.02461 0.000001000.00000 72 D26 -0.01478 -0.00326 0.000001000.00000 73 D27 -0.00940 -0.00402 0.000001000.00000 74 D28 0.00785 0.03368 0.000001000.00000 75 D29 0.01051 0.00581 0.000001000.00000 76 D30 0.01588 0.00504 0.000001000.00000 77 D31 -0.05581 -0.05816 0.000001000.00000 78 D32 -0.05423 -0.04451 0.000001000.00000 79 D33 0.01200 0.06299 0.000001000.00000 80 D34 0.01358 0.07664 0.000001000.00000 81 D35 -0.17145 -0.09167 0.000001000.00000 82 D36 -0.16987 -0.07802 0.000001000.00000 83 D37 -0.05541 -0.04870 0.000001000.00000 84 D38 -0.00380 0.05701 0.000001000.00000 85 D39 -0.15650 -0.10688 0.000001000.00000 86 D40 -0.05381 -0.06313 0.000001000.00000 87 D41 -0.00221 0.04258 0.000001000.00000 88 D42 -0.15491 -0.12132 0.000001000.00000 RFO step: Lambda0=3.325322968D-07 Lambda=-9.73995357D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120954 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00003 0.00000 -0.00018 -0.00018 2.61098 R2 4.04104 -0.00008 0.00000 0.00146 0.00146 4.04249 R3 2.02953 -0.00001 0.00000 -0.00003 -0.00003 2.02950 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.61028 -0.00016 0.00000 0.00002 0.00002 2.61031 R6 2.03414 -0.00003 0.00000 -0.00001 -0.00001 2.03413 R7 4.04418 0.00021 0.00000 0.00062 0.00062 4.04480 R8 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R9 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02999 R10 2.61050 -0.00017 0.00000 -0.00006 -0.00006 2.61043 R11 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R12 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R13 2.61093 0.00002 0.00000 -0.00011 -0.00011 2.61081 R14 2.03404 -0.00002 0.00000 -0.00001 -0.00001 2.03403 R15 2.03010 0.00000 0.00000 -0.00003 -0.00003 2.03008 R16 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02942 A1 1.80513 0.00002 0.00000 -0.00036 -0.00037 1.80476 A2 2.08684 -0.00001 0.00000 0.00031 0.00031 2.08715 A3 2.07521 -0.00001 0.00000 -0.00001 -0.00001 2.07520 A4 1.76486 0.00000 0.00000 -0.00054 -0.00054 1.76433 A5 1.59521 0.00001 0.00000 -0.00003 -0.00003 1.59517 A6 2.00132 0.00000 0.00000 0.00018 0.00018 2.00149 A7 2.12446 0.00001 0.00000 0.00013 0.00013 2.12459 A8 2.04943 0.00000 0.00000 0.00003 0.00003 2.04946 A9 2.04956 -0.00001 0.00000 0.00000 0.00000 2.04956 A10 1.80403 -0.00002 0.00000 0.00000 0.00000 1.80403 A11 2.08801 0.00000 0.00000 -0.00012 -0.00012 2.08789 A12 2.07498 -0.00001 0.00000 0.00019 0.00019 2.07517 A13 1.76308 0.00004 0.00000 0.00016 0.00016 1.76324 A14 1.59548 -0.00002 0.00000 -0.00036 -0.00036 1.59512 A15 2.00170 0.00001 0.00000 0.00003 0.00003 2.00173 A16 1.80460 -0.00002 0.00000 -0.00021 -0.00021 1.80440 A17 1.59419 -0.00001 0.00000 0.00022 0.00022 1.59441 A18 1.76448 0.00001 0.00000 -0.00043 -0.00043 1.76406 A19 2.07429 0.00000 0.00000 -0.00002 -0.00002 2.07427 A20 2.08842 0.00000 0.00000 0.00014 0.00014 2.08856 A21 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12266 0.00003 0.00000 0.00021 0.00021 2.12288 A23 2.05068 -0.00002 0.00000 -0.00008 -0.00008 2.05060 A24 2.05061 -0.00002 0.00000 -0.00009 -0.00009 2.05052 A25 1.80462 0.00002 0.00000 -0.00014 -0.00014 1.80448 A26 1.59635 0.00000 0.00000 -0.00038 -0.00038 1.59597 A27 1.76344 0.00001 0.00000 -0.00013 -0.00013 1.76332 A28 2.07307 0.00000 0.00000 0.00034 0.00034 2.07341 A29 2.08911 -0.00003 0.00000 -0.00016 -0.00016 2.08895 A30 2.00150 0.00000 0.00000 0.00017 0.00017 2.00167 D1 1.12669 0.00002 0.00000 0.00121 0.00121 1.12790 D2 -1.64099 0.00002 0.00000 0.00072 0.00071 -1.64028 D3 3.06938 0.00003 0.00000 0.00043 0.00043 3.06981 D4 0.30170 0.00004 0.00000 -0.00006 -0.00006 0.30164 D5 -0.60525 0.00000 0.00000 0.00147 0.00147 -0.60378 D6 2.91025 0.00000 0.00000 0.00098 0.00098 2.91123 D7 0.00601 -0.00002 0.00000 -0.00198 -0.00198 0.00403 D8 -2.08970 -0.00003 0.00000 -0.00219 -0.00219 -2.09189 D9 2.17764 -0.00004 0.00000 -0.00226 -0.00226 2.17538 D10 -2.16392 -0.00003 0.00000 -0.00195 -0.00195 -2.16587 D11 2.02356 -0.00004 0.00000 -0.00217 -0.00217 2.02139 D12 0.00771 -0.00004 0.00000 -0.00224 -0.00224 0.00547 D13 2.10369 -0.00003 0.00000 -0.00206 -0.00206 2.10164 D14 0.00799 -0.00004 0.00000 -0.00227 -0.00227 0.00571 D15 -2.00786 -0.00005 0.00000 -0.00234 -0.00234 -2.01021 D16 -1.13082 0.00002 0.00000 0.00052 0.00052 -1.13030 D17 -3.07108 -0.00001 0.00000 0.00037 0.00037 -3.07071 D18 0.60071 -0.00002 0.00000 0.00016 0.00016 0.60087 D19 1.63684 0.00001 0.00000 0.00102 0.00102 1.63785 D20 -0.30343 -0.00002 0.00000 0.00087 0.00087 -0.30255 D21 -2.91482 -0.00002 0.00000 0.00065 0.00065 -2.91416 D22 0.00337 0.00000 0.00000 -0.00185 -0.00185 0.00152 D23 2.09973 -0.00001 0.00000 -0.00185 -0.00185 2.09788 D24 -2.16793 0.00000 0.00000 -0.00175 -0.00175 -2.16968 D25 2.17341 0.00001 0.00000 -0.00191 -0.00191 2.17150 D26 -2.01342 0.00000 0.00000 -0.00191 -0.00191 -2.01533 D27 0.00211 0.00001 0.00000 -0.00181 -0.00181 0.00030 D28 -2.09397 0.00001 0.00000 -0.00195 -0.00195 -2.09591 D29 0.00239 0.00001 0.00000 -0.00194 -0.00194 0.00044 D30 2.01791 0.00002 0.00000 -0.00184 -0.00184 2.01607 D31 1.12867 -0.00003 0.00000 0.00117 0.00117 1.12984 D32 -1.64080 0.00001 0.00000 0.00108 0.00108 -1.63972 D33 -0.60144 -0.00001 0.00000 0.00105 0.00105 -0.60040 D34 2.91227 0.00003 0.00000 0.00095 0.00095 2.91323 D35 3.07128 -0.00003 0.00000 0.00056 0.00056 3.07184 D36 0.30181 0.00001 0.00000 0.00047 0.00047 0.30228 D37 -1.13337 0.00002 0.00000 0.00071 0.00071 -1.13266 D38 0.59892 0.00004 0.00000 0.00028 0.00028 0.59920 D39 -3.07502 0.00000 0.00000 0.00104 0.00104 -3.07397 D40 1.63611 -0.00001 0.00000 0.00081 0.00081 1.63692 D41 -2.91478 0.00000 0.00000 0.00038 0.00037 -2.91440 D42 -0.30553 -0.00003 0.00000 0.00114 0.00114 -0.30439 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-3.208305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260337 -3.243159 0.555369 2 6 0 -4.137026 -2.184070 0.418410 3 6 0 -3.802613 -1.052366 -0.299535 4 6 0 -2.185020 -0.213922 0.823757 5 6 0 -2.035160 -1.096363 1.875924 6 6 0 -1.640751 -2.404901 1.673591 7 1 0 -3.529560 -4.077533 1.175642 8 1 0 -4.923872 -2.094331 1.147444 9 1 0 -2.552276 -0.869402 2.792238 10 1 0 -0.947172 -2.619805 0.881871 11 1 0 -1.594328 -3.081270 2.506468 12 1 0 -2.605939 -3.484410 -0.261671 13 1 0 -4.483506 -0.222415 -0.329896 14 1 0 -3.180383 -1.154340 -1.169241 15 1 0 -1.523993 -0.295296 -0.019089 16 1 0 -2.554848 0.777034 1.009688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381669 0.000000 3 C 2.413399 1.381315 0.000000 4 C 3.225618 2.802877 2.140415 0.000000 5 C 2.802438 2.779442 2.803292 1.381382 0.000000 6 C 2.139195 2.802790 3.224317 2.412226 1.381582 7 H 1.073965 2.127820 3.376735 4.105984 3.407492 8 H 2.106587 1.076416 2.106338 3.337967 3.141859 9 H 3.337612 3.142426 3.340041 2.107000 1.076360 10 H 2.417830 3.252665 3.464986 2.706274 2.119608 11 H 2.570716 3.410318 4.106900 3.376702 2.128796 12 H 1.074240 2.120759 2.710775 3.471515 3.255437 13 H 3.377089 2.127934 1.073944 2.571775 3.409373 14 H 2.709951 2.120411 1.074224 2.418093 3.253909 15 H 3.469119 3.253739 2.417419 1.074229 2.119924 16 H 4.106832 3.408964 2.572486 1.073935 2.128393 6 7 8 9 10 6 C 0.000000 7 H 2.571625 0.000000 8 H 3.339486 2.424457 0.000000 9 H 2.107132 3.722979 3.135325 0.000000 10 H 1.074270 2.979933 4.020049 3.047913 0.000000 11 H 1.073925 2.551228 3.729190 2.427280 1.808611 12 H 2.417057 1.808518 3.048071 4.020883 2.192426 13 H 4.105906 4.247187 2.424979 3.727729 4.440891 14 H 3.466419 3.763702 3.048010 4.021072 3.367770 15 H 2.707255 4.444660 4.019515 3.048036 2.558866 16 H 3.376544 4.954233 3.725049 2.426570 3.760249 11 12 13 14 15 11 H 0.000000 12 H 2.974638 0.000000 13 H 4.956346 3.764375 0.000000 14 H 4.442912 2.565715 1.808621 0.000000 15 H 3.760989 3.376374 2.976681 2.191902 0.000000 16 H 4.248465 4.447344 2.552079 2.978125 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071232 1.205653 0.176959 2 6 0 -1.389901 -0.002257 -0.413306 3 6 0 -1.068441 -1.207743 0.179567 4 6 0 1.071972 -1.205009 0.177191 5 6 0 1.389536 0.002151 -0.414530 6 6 0 1.067961 1.207213 0.179764 7 1 0 -1.277765 2.121493 -0.344559 8 1 0 -1.567977 -0.003624 -1.474888 9 1 0 1.567339 0.003579 -1.476102 10 1 0 1.093544 1.278873 1.251336 11 1 0 1.273445 2.126339 -0.336276 12 1 0 -1.098875 1.283395 1.248026 13 1 0 -1.273246 -2.125687 -0.338883 14 1 0 -1.093281 -1.282313 1.250911 15 1 0 1.098618 -1.279987 1.248468 16 1 0 1.278829 -2.122119 -0.341900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347253 3.7591388 2.3803009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329788288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000011 0.000453 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801742 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107363 0.000042630 0.000098920 2 6 -0.000044870 0.000053322 -0.000065546 3 6 -0.000168689 -0.000100145 0.000005001 4 6 0.000085570 0.000002569 0.000162960 5 6 0.000141482 0.000130044 -0.000076892 6 6 -0.000150056 -0.000090790 -0.000083304 7 1 0.000002216 -0.000036712 -0.000060414 8 1 0.000054537 0.000027911 0.000019253 9 1 -0.000032962 -0.000018968 -0.000033167 10 1 0.000017391 -0.000042320 0.000028388 11 1 -0.000002003 0.000051422 0.000037026 12 1 -0.000015644 0.000051309 -0.000027344 13 1 -0.000012522 -0.000020115 -0.000040871 14 1 0.000028656 -0.000034242 0.000018080 15 1 -0.000004547 -0.000002794 -0.000006500 16 1 -0.000005922 -0.000013120 0.000024409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168689 RMS 0.000066593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145734 RMS 0.000030553 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20303 0.00255 0.01519 0.01698 0.02012 Eigenvalues --- 0.02587 0.04000 0.04041 0.05241 0.05827 Eigenvalues --- 0.06267 0.06431 0.06606 0.06731 0.07124 Eigenvalues --- 0.07518 0.07852 0.08201 0.08310 0.08670 Eigenvalues --- 0.09807 0.10107 0.11044 0.14976 0.14999 Eigenvalues --- 0.15864 0.19238 0.22774 0.34428 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34503 Eigenvalues --- 0.34523 0.34620 0.35720 0.38112 0.39233 Eigenvalues --- 0.41334 0.461381000.000001000.000001000.00000 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 R1 R10 1 0.60087 -0.56491 -0.18491 0.17711 -0.17444 R13 D4 A25 A1 D3 1 0.17224 0.11759 0.11606 0.10656 0.10551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 0.17711 0.00020 -0.20303 2 R2 -0.58344 -0.56491 -0.00003 0.00255 3 R3 0.00455 -0.00335 -0.00002 0.01519 4 R4 0.00342 -0.00274 0.00002 0.01698 5 R5 -0.05210 -0.18491 0.00002 0.02012 6 R6 0.00001 0.01960 -0.00007 0.02587 7 R7 0.58373 0.60087 0.00000 0.04000 8 R8 -0.00453 -0.00642 -0.00004 0.04041 9 R9 -0.00340 -0.00586 -0.00001 0.05241 10 R10 -0.05247 -0.17444 0.00003 0.05827 11 R11 -0.00340 -0.00614 0.00001 0.06267 12 R12 -0.00453 -0.00756 0.00000 0.06431 13 R13 0.05205 0.17224 -0.00002 0.06606 14 R14 0.00001 0.01317 -0.00002 0.06731 15 R15 0.00342 -0.00285 0.00000 0.07124 16 R16 0.00455 -0.00356 -0.00001 0.07518 17 A1 0.10952 0.10656 0.00000 0.07852 18 A2 -0.05212 -0.04289 0.00002 0.08201 19 A3 -0.02229 -0.02646 0.00001 0.08310 20 A4 0.05101 -0.00013 0.00000 0.08670 21 A5 0.00826 0.05255 0.00001 0.09807 22 A6 -0.01301 -0.01240 -0.00002 0.10107 23 A7 0.00029 -0.03570 0.00009 0.11044 24 A8 -0.00787 0.01509 0.00001 0.14976 25 A9 0.00765 0.01535 -0.00001 0.14999 26 A10 -0.11081 -0.08466 0.00000 0.15864 27 A11 0.03721 0.04364 0.00001 0.19238 28 A12 0.00687 -0.00158 0.00004 0.22774 29 A13 -0.03303 0.01417 0.00000 0.34428 30 A14 0.01040 -0.04364 0.00000 0.34447 31 A15 0.02619 0.01580 0.00000 0.34447 32 A16 -0.10961 -0.08714 0.00000 0.34450 33 A17 -0.00824 -0.06240 0.00000 0.34454 34 A18 -0.05082 -0.00104 0.00000 0.34454 35 A19 0.02220 0.00235 0.00000 0.34503 36 A20 0.05200 0.05962 0.00001 0.34523 37 A21 0.01296 0.01353 0.00000 0.34620 38 A22 -0.00026 -0.04167 -0.00004 0.35720 39 A23 0.00793 0.01742 -0.00002 0.38112 40 A24 -0.00768 0.02029 0.00005 0.39233 41 A25 0.11056 0.11606 -0.00007 0.41334 42 A26 -0.01003 0.03755 -0.00010 0.46138 43 A27 0.03292 -0.00612 0.000001000.00000 44 A28 -0.00701 -0.02753 0.000001000.00000 45 A29 -0.03721 -0.03457 0.000001000.00000 46 A30 -0.02628 -0.01467 0.000001000.00000 47 D1 0.05615 0.05131 0.000001000.00000 48 D2 0.05439 0.06339 0.000001000.00000 49 D3 0.17169 0.10551 0.000001000.00000 50 D4 0.16993 0.11759 0.000001000.00000 51 D5 -0.01178 -0.06614 0.000001000.00000 52 D6 -0.01354 -0.05406 0.000001000.00000 53 D7 0.00027 -0.00999 0.000001000.00000 54 D8 -0.00798 -0.01158 0.000001000.00000 55 D9 0.01728 -0.00435 0.000001000.00000 56 D10 -0.00760 -0.00526 0.000001000.00000 57 D11 -0.01585 -0.00685 0.000001000.00000 58 D12 0.00941 0.00038 0.000001000.00000 59 D13 -0.00228 -0.00454 0.000001000.00000 60 D14 -0.01053 -0.00613 0.000001000.00000 61 D15 0.01473 0.00110 0.000001000.00000 62 D16 0.05495 0.05953 0.000001000.00000 63 D17 0.15616 0.08059 0.000001000.00000 64 D18 0.00335 -0.04347 0.000001000.00000 65 D19 0.05355 0.04739 0.000001000.00000 66 D20 0.15477 0.06846 0.000001000.00000 67 D21 0.00195 -0.05560 0.000001000.00000 68 D22 -0.00038 -0.01484 0.000001000.00000 69 D23 0.00223 -0.04483 0.000001000.00000 70 D24 0.00758 -0.04530 0.000001000.00000 71 D25 -0.01738 0.00550 0.000001000.00000 72 D26 -0.01477 -0.02448 0.000001000.00000 73 D27 -0.00942 -0.02496 0.000001000.00000 74 D28 0.00789 0.01348 0.000001000.00000 75 D29 0.01051 -0.01650 0.000001000.00000 76 D30 0.01585 -0.01698 0.000001000.00000 77 D31 -0.05586 -0.05026 0.000001000.00000 78 D32 -0.05426 -0.04317 0.000001000.00000 79 D33 0.01196 0.07507 0.000001000.00000 80 D34 0.01356 0.08217 0.000001000.00000 81 D35 -0.17151 -0.08445 0.000001000.00000 82 D36 -0.16991 -0.07736 0.000001000.00000 83 D37 -0.05535 -0.03798 0.000001000.00000 84 D38 -0.00374 0.06665 0.000001000.00000 85 D39 -0.15647 -0.09558 0.000001000.00000 86 D40 -0.05378 -0.04565 0.000001000.00000 87 D41 -0.00218 0.05898 0.000001000.00000 88 D42 -0.15490 -0.10326 0.000001000.00000 RFO step: Lambda0=2.039481746D-07 Lambda=-8.88783214D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168831 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00001 0.00000 -0.00036 -0.00036 2.61061 R2 4.04249 -0.00007 0.00000 0.00116 0.00116 4.04365 R3 2.02950 -0.00001 0.00000 -0.00005 -0.00005 2.02945 R4 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R5 2.61031 -0.00012 0.00000 0.00016 0.00016 2.61047 R6 2.03413 -0.00002 0.00000 -0.00001 -0.00001 2.03412 R7 4.04480 0.00015 0.00000 -0.00057 -0.00057 4.04423 R8 2.02946 -0.00001 0.00000 0.00000 0.00000 2.02946 R9 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.61043 -0.00012 0.00000 0.00008 0.00008 2.61051 R11 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R12 2.02944 -0.00001 0.00000 -0.00001 -0.00001 2.02943 R13 2.61081 0.00002 0.00000 -0.00018 -0.00018 2.61064 R14 2.03403 -0.00002 0.00000 0.00002 0.00002 2.03404 R15 2.03008 0.00000 0.00000 -0.00004 -0.00004 2.03004 R16 2.02942 0.00000 0.00000 -0.00001 -0.00001 2.02942 A1 1.80476 0.00002 0.00000 -0.00032 -0.00033 1.80444 A2 2.08715 -0.00001 0.00000 0.00052 0.00052 2.08767 A3 2.07520 -0.00001 0.00000 -0.00030 -0.00030 2.07490 A4 1.76433 0.00001 0.00000 -0.00042 -0.00041 1.76391 A5 1.59517 0.00001 0.00000 -0.00003 -0.00003 1.59515 A6 2.00149 0.00000 0.00000 0.00016 0.00016 2.00165 A7 2.12459 0.00000 0.00000 -0.00024 -0.00025 2.12435 A8 2.04946 0.00000 0.00000 0.00015 0.00015 2.04961 A9 2.04956 -0.00001 0.00000 0.00008 0.00008 2.04965 A10 1.80403 -0.00001 0.00000 0.00029 0.00029 1.80432 A11 2.08789 0.00000 0.00000 -0.00012 -0.00012 2.08777 A12 2.07517 -0.00001 0.00000 -0.00022 -0.00022 2.07495 A13 1.76324 0.00003 0.00000 0.00051 0.00051 1.76375 A14 1.59512 -0.00001 0.00000 -0.00002 -0.00002 1.59510 A15 2.00173 0.00001 0.00000 -0.00007 -0.00007 2.00166 A16 1.80440 -0.00001 0.00000 -0.00004 -0.00004 1.80436 A17 1.59441 -0.00001 0.00000 0.00066 0.00066 1.59506 A18 1.76406 0.00002 0.00000 -0.00036 -0.00036 1.76370 A19 2.07427 0.00000 0.00000 -0.00017 -0.00017 2.07409 A20 2.08856 0.00000 0.00000 0.00004 0.00004 2.08860 A21 2.00165 0.00001 0.00000 0.00002 0.00002 2.00166 A22 2.12288 0.00002 0.00000 0.00030 0.00030 2.12317 A23 2.05060 -0.00001 0.00000 -0.00031 -0.00031 2.05029 A24 2.05052 -0.00001 0.00000 -0.00021 -0.00021 2.05031 A25 1.80448 0.00002 0.00000 -0.00003 -0.00003 1.80444 A26 1.59597 0.00000 0.00000 -0.00064 -0.00064 1.59533 A27 1.76332 0.00002 0.00000 0.00020 0.00020 1.76352 A28 2.07341 0.00001 0.00000 0.00054 0.00054 2.07394 A29 2.08895 -0.00002 0.00000 -0.00036 -0.00036 2.08859 A30 2.00167 0.00000 0.00000 0.00007 0.00007 2.00174 D1 1.12790 0.00001 0.00000 0.00156 0.00156 1.12946 D2 -1.64028 0.00002 0.00000 0.00158 0.00158 -1.63870 D3 3.06981 0.00003 0.00000 0.00107 0.00107 3.07088 D4 0.30164 0.00004 0.00000 0.00108 0.00108 0.30272 D5 -0.60378 -0.00001 0.00000 0.00189 0.00189 -0.60189 D6 2.91123 0.00000 0.00000 0.00190 0.00190 2.91313 D7 0.00403 -0.00002 0.00000 -0.00304 -0.00304 0.00099 D8 -2.09189 -0.00003 0.00000 -0.00341 -0.00341 -2.09531 D9 2.17538 -0.00003 0.00000 -0.00337 -0.00337 2.17201 D10 -2.16587 -0.00002 0.00000 -0.00332 -0.00332 -2.16919 D11 2.02139 -0.00003 0.00000 -0.00369 -0.00369 2.01771 D12 0.00547 -0.00003 0.00000 -0.00364 -0.00364 0.00183 D13 2.10164 -0.00003 0.00000 -0.00342 -0.00342 2.09822 D14 0.00571 -0.00004 0.00000 -0.00379 -0.00379 0.00192 D15 -2.01021 -0.00004 0.00000 -0.00374 -0.00374 -2.01395 D16 -1.13030 0.00001 0.00000 0.00076 0.00076 -1.12954 D17 -3.07071 -0.00002 0.00000 -0.00002 -0.00002 -3.07073 D18 0.60087 -0.00001 0.00000 0.00084 0.00084 0.60170 D19 1.63785 0.00001 0.00000 0.00076 0.00076 1.63862 D20 -0.30255 -0.00003 0.00000 -0.00002 -0.00002 -0.30258 D21 -2.91416 -0.00002 0.00000 0.00084 0.00084 -2.91333 D22 0.00152 0.00000 0.00000 -0.00224 -0.00224 -0.00071 D23 2.09788 0.00000 0.00000 -0.00223 -0.00223 2.09565 D24 -2.16968 0.00000 0.00000 -0.00211 -0.00211 -2.17179 D25 2.17150 0.00001 0.00000 -0.00204 -0.00204 2.16946 D26 -2.01533 0.00001 0.00000 -0.00204 -0.00204 -2.01737 D27 0.00030 0.00001 0.00000 -0.00191 -0.00191 -0.00161 D28 -2.09591 0.00002 0.00000 -0.00205 -0.00205 -2.09796 D29 0.00044 0.00001 0.00000 -0.00205 -0.00205 -0.00161 D30 2.01607 0.00002 0.00000 -0.00192 -0.00192 2.01415 D31 1.12984 -0.00003 0.00000 0.00101 0.00101 1.13085 D32 -1.63972 0.00000 0.00000 0.00174 0.00174 -1.63798 D33 -0.60040 -0.00001 0.00000 0.00030 0.00030 -0.60009 D34 2.91323 0.00002 0.00000 0.00103 0.00103 2.91426 D35 3.07184 -0.00002 0.00000 0.00055 0.00055 3.07239 D36 0.30228 0.00001 0.00000 0.00128 0.00128 0.30356 D37 -1.13266 0.00002 0.00000 0.00163 0.00163 -1.13103 D38 0.59920 0.00003 0.00000 0.00103 0.00103 0.60023 D39 -3.07397 -0.00001 0.00000 0.00157 0.00157 -3.07240 D40 1.63692 -0.00001 0.00000 0.00088 0.00088 1.63780 D41 -2.91440 0.00000 0.00000 0.00028 0.00028 -2.91412 D42 -0.30439 -0.00004 0.00000 0.00082 0.00082 -0.30357 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004916 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-3.425508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259848 -3.242989 0.554158 2 6 0 -4.137019 -2.184344 0.418798 3 6 0 -3.803387 -1.051956 -0.298601 4 6 0 -2.184377 -0.214409 0.822741 5 6 0 -2.034928 -1.096062 1.875681 6 6 0 -1.641083 -2.404906 1.674873 7 1 0 -3.528107 -4.078675 1.173040 8 1 0 -4.923359 -2.095431 1.148467 9 1 0 -2.552683 -0.868215 2.791424 10 1 0 -0.946780 -2.621420 0.884254 11 1 0 -1.596580 -3.080466 2.508505 12 1 0 -2.604900 -3.481918 -0.263117 13 1 0 -4.484609 -0.222237 -0.327818 14 1 0 -3.182371 -1.153461 -1.169240 15 1 0 -1.523423 -0.297077 -0.020056 16 1 0 -2.553331 0.777018 1.007861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 C 2.413143 1.381403 0.000000 4 C 3.225069 2.802966 2.140114 0.000000 5 C 2.802882 2.779506 2.803015 1.381423 0.000000 6 C 2.139809 2.802868 3.225001 2.412379 1.381489 7 H 1.073941 2.127944 3.376764 4.106198 3.408705 8 H 2.106504 1.076408 2.106462 3.338617 3.141753 9 H 3.338412 3.141921 3.338603 2.106851 1.076368 10 H 2.417767 3.253507 3.467358 2.707237 2.119838 11 H 2.571448 3.409360 4.106664 3.376623 2.128491 12 H 1.074236 2.120399 2.709676 3.468795 3.254479 13 H 3.376813 2.127937 1.073941 2.571948 3.408800 14 H 2.709655 2.120362 1.074233 2.417809 3.254453 15 H 3.467461 3.253498 2.417781 1.074245 2.119866 16 H 4.106759 3.409505 2.571892 1.073929 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.571808 0.000000 8 H 3.338595 2.424992 0.000000 9 H 2.106922 3.725274 3.134561 0.000000 10 H 1.074250 2.978294 4.019907 3.047942 0.000000 11 H 1.073920 2.551604 3.726587 2.426567 1.808633 12 H 2.417582 1.808585 3.047978 4.020496 2.192323 13 H 4.106148 4.247303 2.425031 3.725492 4.443133 14 H 3.468524 3.763334 3.047968 4.020538 3.371885 15 H 2.707318 4.443277 4.019837 3.047949 2.559857 16 H 3.376646 4.955322 3.726629 2.426496 3.761072 11 12 13 14 15 11 H 0.000000 12 H 2.976536 0.000000 13 H 4.955291 3.763378 0.000000 14 H 4.444534 2.564418 1.808589 0.000000 15 H 3.761147 3.372222 2.978076 2.192287 0.000000 16 H 4.248233 4.444837 2.551937 2.976946 1.808591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070013 1.206459 0.178238 2 6 0 -1.389861 -0.000209 -0.413479 3 6 0 -1.069841 -1.206684 0.178363 4 6 0 1.070272 -1.206060 0.178370 5 6 0 1.389644 0.000186 -0.414334 6 6 0 1.069796 1.206319 0.178501 7 1 0 -1.275997 2.123463 -0.341398 8 1 0 -1.567613 -0.000271 -1.475109 9 1 0 1.566948 0.000255 -1.475999 10 1 0 1.096027 1.279958 1.249903 11 1 0 1.275606 2.124300 -0.339434 12 1 0 -1.096295 1.282161 1.249481 13 1 0 -1.275514 -2.123840 -0.341131 14 1 0 -1.095927 -1.282257 1.249617 15 1 0 1.096359 -1.279898 1.249757 16 1 0 1.276423 -2.123932 -0.339641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348952 3.7588834 2.3802454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329928160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 0.000598 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802202 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029076 0.000007526 0.000038368 2 6 -0.000046249 0.000005492 -0.000006446 3 6 -0.000042157 -0.000001067 0.000005472 4 6 0.000000458 -0.000003056 0.000031702 5 6 0.000075031 0.000031446 -0.000026565 6 6 -0.000071593 -0.000018780 -0.000021521 7 1 -0.000001824 -0.000025417 -0.000033323 8 1 0.000037266 0.000014273 0.000008499 9 1 -0.000009024 -0.000011159 -0.000017518 10 1 0.000008992 -0.000023737 0.000012789 11 1 0.000013577 0.000029218 0.000025878 12 1 -0.000005764 0.000025387 -0.000017305 13 1 -0.000008102 -0.000009621 -0.000037696 14 1 0.000020176 -0.000026258 0.000012671 15 1 -0.000002459 0.000013721 -0.000006453 16 1 0.000002596 -0.000007969 0.000031449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075031 RMS 0.000025914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039535 RMS 0.000012499 Search for a saddle point. Step number 23 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 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20018 0.00268 0.01360 0.01689 0.02020 Eigenvalues --- 0.02473 0.03931 0.04000 0.05235 0.05819 Eigenvalues --- 0.06266 0.06431 0.06601 0.06759 0.07151 Eigenvalues --- 0.07523 0.07852 0.08203 0.08310 0.08669 Eigenvalues --- 0.09806 0.10102 0.11040 0.14975 0.14996 Eigenvalues --- 0.15861 0.19238 0.22857 0.34427 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34505 Eigenvalues --- 0.34527 0.34620 0.35732 0.38118 0.39238 Eigenvalues --- 0.41332 0.462521000.000001000.000001000.00000 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 R1 R10 1 0.59747 -0.56778 -0.18442 0.17725 -0.17404 R13 A25 D4 D3 A1 1 0.17261 0.11612 0.10926 0.10719 0.10681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 0.17725 0.00004 -0.20018 2 R2 -0.58355 -0.56778 -0.00001 0.00268 3 R3 0.00454 -0.00331 -0.00003 0.01360 4 R4 0.00341 -0.00267 0.00001 0.01689 5 R5 -0.05211 -0.18442 -0.00001 0.02020 6 R6 0.00000 0.01946 -0.00003 0.02473 7 R7 0.58361 0.59747 -0.00002 0.03931 8 R8 -0.00453 -0.00643 0.00000 0.04000 9 R9 -0.00341 -0.00611 -0.00001 0.05235 10 R10 -0.05248 -0.17404 0.00003 0.05819 11 R11 -0.00341 -0.00644 0.00000 0.06266 12 R12 -0.00453 -0.00748 -0.00001 0.06431 13 R13 0.05206 0.17261 -0.00002 0.06601 14 R14 0.00000 0.01314 0.00000 0.06759 15 R15 0.00341 -0.00286 0.00001 0.07151 16 R16 0.00454 -0.00341 0.00000 0.07523 17 A1 0.10958 0.10681 0.00001 0.07852 18 A2 -0.05209 -0.04015 0.00001 0.08203 19 A3 -0.02220 -0.02892 0.00001 0.08310 20 A4 0.05097 -0.00343 0.00001 0.08669 21 A5 0.00820 0.05469 0.00001 0.09806 22 A6 -0.01298 -0.01218 -0.00003 0.10102 23 A7 0.00043 -0.03942 0.00006 0.11040 24 A8 -0.00795 0.01815 0.00000 0.14975 25 A9 0.00758 0.01905 -0.00001 0.14996 26 A10 -0.11073 -0.08406 0.00000 0.15861 27 A11 0.03722 0.04685 0.00001 0.19238 28 A12 0.00695 -0.00439 0.00002 0.22857 29 A13 -0.03301 0.01376 0.00000 0.34427 30 A14 0.01029 -0.04620 0.00000 0.34447 31 A15 0.02622 0.01647 0.00000 0.34447 32 A16 -0.10956 -0.08728 0.00000 0.34450 33 A17 -0.00829 -0.06353 0.00000 0.34454 34 A18 -0.05086 -0.00294 0.00000 0.34454 35 A19 0.02220 0.00442 0.00000 0.34505 36 A20 0.05204 0.05847 0.00001 0.34527 37 A21 0.01298 0.01435 0.00000 0.34620 38 A22 -0.00042 -0.03948 -0.00003 0.35732 39 A23 0.00799 0.01698 0.00001 0.38118 40 A24 -0.00760 0.01918 0.00002 0.39238 41 A25 0.11063 0.11612 -0.00001 0.41332 42 A26 -0.01012 0.04004 -0.00003 0.46252 43 A27 0.03292 -0.00839 0.000001000.00000 44 A28 -0.00700 -0.02480 0.000001000.00000 45 A29 -0.03718 -0.03736 0.000001000.00000 46 A30 -0.02625 -0.01445 0.000001000.00000 47 D1 0.05599 0.05557 0.000001000.00000 48 D2 0.05430 0.05763 0.000001000.00000 49 D3 0.17160 0.10719 0.000001000.00000 50 D4 0.16991 0.10926 0.000001000.00000 51 D5 -0.01189 -0.06370 0.000001000.00000 52 D6 -0.01357 -0.06163 0.000001000.00000 53 D7 0.00017 -0.01609 0.000001000.00000 54 D8 -0.00802 -0.02116 0.000001000.00000 55 D9 0.01725 -0.01445 0.000001000.00000 56 D10 -0.00765 -0.01302 0.000001000.00000 57 D11 -0.01584 -0.01810 0.000001000.00000 58 D12 0.00943 -0.01139 0.000001000.00000 59 D13 -0.00233 -0.01259 0.000001000.00000 60 D14 -0.01052 -0.01767 0.000001000.00000 61 D15 0.01475 -0.01096 0.000001000.00000 62 D16 0.05512 0.05669 0.000001000.00000 63 D17 0.15627 0.07630 0.000001000.00000 64 D18 0.00350 -0.04990 0.000001000.00000 65 D19 0.05365 0.05444 0.000001000.00000 66 D20 0.15479 0.07406 0.000001000.00000 67 D21 0.00202 -0.05215 0.000001000.00000 68 D22 -0.00024 -0.01196 0.000001000.00000 69 D23 0.00230 -0.04021 0.000001000.00000 70 D24 0.00762 -0.04032 0.000001000.00000 71 D25 -0.01731 0.01195 0.000001000.00000 72 D26 -0.01478 -0.01631 0.000001000.00000 73 D27 -0.00946 -0.01642 0.000001000.00000 74 D28 0.00798 0.01996 0.000001000.00000 75 D29 0.01051 -0.00830 0.000001000.00000 76 D30 0.01583 -0.00841 0.000001000.00000 77 D31 -0.05595 -0.05308 0.000001000.00000 78 D32 -0.05430 -0.04765 0.000001000.00000 79 D33 0.01188 0.07298 0.000001000.00000 80 D34 0.01354 0.07841 0.000001000.00000 81 D35 -0.17160 -0.09028 0.000001000.00000 82 D36 -0.16994 -0.08485 0.000001000.00000 83 D37 -0.05524 -0.03364 0.000001000.00000 84 D38 -0.00363 0.07497 0.000001000.00000 85 D39 -0.15638 -0.08708 0.000001000.00000 86 D40 -0.05373 -0.03951 0.000001000.00000 87 D41 -0.00211 0.06909 0.000001000.00000 88 D42 -0.15486 -0.09295 0.000001000.00000 RFO step: Lambda0=9.881286595D-09 Lambda=-2.79174539D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067083 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00001 0.00000 -0.00008 -0.00008 2.61054 R2 4.04365 -0.00001 0.00000 0.00045 0.00045 4.04410 R3 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02944 R4 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.61047 -0.00002 0.00000 0.00012 0.00012 2.61059 R6 2.03412 -0.00002 0.00000 -0.00002 -0.00002 2.03410 R7 4.04423 0.00004 0.00000 -0.00015 -0.00015 4.04407 R8 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.61051 -0.00003 0.00000 0.00004 0.00004 2.61055 R11 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61064 -0.00001 0.00000 -0.00008 -0.00008 2.61055 R14 2.03404 -0.00001 0.00000 0.00001 0.00001 2.03406 R15 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 A1 1.80444 0.00000 0.00000 -0.00009 -0.00009 1.80435 A2 2.08767 0.00000 0.00000 0.00034 0.00034 2.08801 A3 2.07490 -0.00001 0.00000 -0.00028 -0.00028 2.07461 A4 1.76391 0.00001 0.00000 -0.00007 -0.00007 1.76384 A5 1.59515 0.00000 0.00000 -0.00004 -0.00004 1.59510 A6 2.00165 0.00000 0.00000 0.00003 0.00003 2.00168 A7 2.12435 0.00000 0.00000 -0.00029 -0.00029 2.12405 A8 2.04961 0.00000 0.00000 0.00018 0.00018 2.04979 A9 2.04965 0.00000 0.00000 0.00014 0.00014 2.04979 A10 1.80432 -0.00001 0.00000 0.00012 0.00012 1.80445 A11 2.08777 0.00000 0.00000 0.00011 0.00011 2.08788 A12 2.07495 -0.00001 0.00000 -0.00027 -0.00027 2.07468 A13 1.76375 0.00002 0.00000 0.00022 0.00022 1.76398 A14 1.59510 0.00000 0.00000 -0.00003 -0.00003 1.59507 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80436 0.00000 0.00000 -0.00002 -0.00002 1.80434 A17 1.59506 -0.00001 0.00000 0.00021 0.00021 1.59528 A18 1.76370 0.00002 0.00000 -0.00004 -0.00004 1.76366 A19 2.07409 0.00000 0.00000 0.00008 0.00008 2.07417 A20 2.08860 -0.00001 0.00000 -0.00016 -0.00016 2.08844 A21 2.00166 0.00000 0.00000 0.00001 0.00001 2.00168 A22 2.12317 0.00002 0.00000 0.00031 0.00031 2.12348 A23 2.05029 -0.00001 0.00000 -0.00021 -0.00021 2.05008 A24 2.05031 -0.00001 0.00000 -0.00019 -0.00019 2.05012 A25 1.80444 0.00001 0.00000 -0.00001 -0.00001 1.80443 A26 1.59533 -0.00001 0.00000 -0.00028 -0.00028 1.59505 A27 1.76352 0.00002 0.00000 0.00027 0.00027 1.76379 A28 2.07394 0.00000 0.00000 0.00034 0.00034 2.07428 A29 2.08859 -0.00001 0.00000 -0.00029 -0.00029 2.08829 A30 2.00174 0.00000 0.00000 -0.00002 -0.00002 2.00172 D1 1.12946 0.00000 0.00000 0.00075 0.00075 1.13021 D2 -1.63870 0.00001 0.00000 0.00063 0.00063 -1.63808 D3 3.07088 0.00002 0.00000 0.00076 0.00076 3.07164 D4 0.30272 0.00002 0.00000 0.00064 0.00064 0.30336 D5 -0.60189 0.00000 0.00000 0.00095 0.00095 -0.60095 D6 2.91313 0.00000 0.00000 0.00082 0.00082 2.91396 D7 0.00099 -0.00001 0.00000 -0.00136 -0.00136 -0.00038 D8 -2.09531 -0.00001 0.00000 -0.00163 -0.00163 -2.09694 D9 2.17201 -0.00001 0.00000 -0.00158 -0.00158 2.17043 D10 -2.16919 -0.00001 0.00000 -0.00167 -0.00167 -2.17086 D11 2.01771 -0.00002 0.00000 -0.00194 -0.00194 2.01576 D12 0.00183 -0.00002 0.00000 -0.00189 -0.00189 -0.00006 D13 2.09822 -0.00002 0.00000 -0.00169 -0.00169 2.09653 D14 0.00192 -0.00002 0.00000 -0.00195 -0.00195 -0.00003 D15 -2.01395 -0.00002 0.00000 -0.00190 -0.00190 -2.01585 D16 -1.12954 0.00000 0.00000 0.00009 0.00009 -1.12945 D17 -3.07073 -0.00002 0.00000 -0.00033 -0.00033 -3.07106 D18 0.60170 -0.00001 0.00000 0.00003 0.00003 0.60174 D19 1.63862 0.00000 0.00000 0.00021 0.00021 1.63883 D20 -0.30258 -0.00002 0.00000 -0.00020 -0.00020 -0.30278 D21 -2.91333 -0.00001 0.00000 0.00016 0.00016 -2.91317 D22 -0.00071 0.00001 0.00000 -0.00052 -0.00052 -0.00123 D23 2.09565 0.00001 0.00000 -0.00038 -0.00038 2.09527 D24 -2.17179 0.00001 0.00000 -0.00032 -0.00032 -2.17211 D25 2.16946 0.00001 0.00000 -0.00025 -0.00025 2.16921 D26 -2.01737 0.00001 0.00000 -0.00011 -0.00011 -2.01748 D27 -0.00161 0.00002 0.00000 -0.00006 -0.00006 -0.00167 D28 -2.09796 0.00002 0.00000 -0.00025 -0.00025 -2.09821 D29 -0.00161 0.00002 0.00000 -0.00011 -0.00011 -0.00171 D30 2.01415 0.00002 0.00000 -0.00005 -0.00005 2.01410 D31 1.13085 -0.00002 0.00000 0.00013 0.00013 1.13098 D32 -1.63798 0.00000 0.00000 0.00043 0.00043 -1.63755 D33 -0.60009 -0.00001 0.00000 -0.00014 -0.00014 -0.60023 D34 2.91426 0.00000 0.00000 0.00016 0.00016 2.91442 D35 3.07239 0.00000 0.00000 -0.00001 -0.00001 3.07238 D36 0.30356 0.00001 0.00000 0.00030 0.00030 0.30385 D37 -1.13103 0.00001 0.00000 0.00081 0.00081 -1.13022 D38 0.60023 0.00001 0.00000 0.00058 0.00058 0.60082 D39 -3.07240 -0.00001 0.00000 0.00062 0.00062 -3.07178 D40 1.63780 0.00000 0.00000 0.00051 0.00051 1.63830 D41 -2.91412 0.00000 0.00000 0.00028 0.00028 -2.91385 D42 -0.30357 -0.00002 0.00000 0.00032 0.00032 -0.30325 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-1.346589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259718 -3.242891 0.553708 2 6 0 -4.137135 -2.184410 0.419073 3 6 0 -3.803683 -1.051856 -0.298266 4 6 0 -2.184173 -0.214522 0.822357 5 6 0 -2.034705 -1.095966 1.875498 6 6 0 -1.641207 -2.404972 1.675364 7 1 0 -3.527500 -4.079282 1.171830 8 1 0 -4.923278 -2.095773 1.148973 9 1 0 -2.552555 -0.867754 2.791105 10 1 0 -0.946637 -2.622358 0.885233 11 1 0 -1.597428 -3.080013 2.509459 12 1 0 -2.604608 -3.480672 -0.263775 13 1 0 -4.484932 -0.222162 -0.327412 14 1 0 -3.182979 -1.153520 -1.169118 15 1 0 -1.523346 -0.297383 -0.020530 16 1 0 -2.552901 0.776985 1.007470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412963 1.381464 0.000000 4 C 3.224902 2.803062 2.140032 0.000000 5 C 2.803047 2.779585 2.802941 1.381445 0.000000 6 C 2.140046 2.802958 3.225282 2.412573 1.381446 7 H 1.073933 2.128107 3.376798 4.106462 3.409364 8 H 2.106574 1.076398 2.106598 3.338934 3.141863 9 H 3.338757 3.141816 3.338177 2.106748 1.076376 10 H 2.417708 3.253979 3.468409 2.707975 2.119998 11 H 2.571905 3.409095 4.106617 3.376629 2.128277 12 H 1.074239 2.120193 2.708897 3.467591 3.253937 13 H 3.376733 2.128055 1.073938 2.572066 3.408806 14 H 2.709149 2.120259 1.074241 2.417707 3.254463 15 H 3.467096 3.253615 2.417913 1.074251 2.119939 16 H 4.106689 3.409673 2.571782 1.073924 2.128367 6 7 8 9 10 6 C 0.000000 7 H 2.571957 0.000000 8 H 3.338365 2.425495 0.000000 9 H 2.106768 3.726457 3.134477 0.000000 10 H 1.074240 2.977518 4.020015 3.047943 0.000000 11 H 1.073923 2.552052 3.725711 2.426042 1.808614 12 H 2.417754 1.808598 3.047956 4.020242 2.192211 13 H 4.106403 4.247561 2.425341 3.725053 4.444208 14 H 3.469045 3.762820 3.047955 4.020257 3.373288 15 H 2.707744 4.443097 4.020134 3.047931 2.560959 16 H 3.376703 4.955824 3.727123 2.426215 3.761723 11 12 13 14 15 11 H 0.000000 12 H 2.977544 0.000000 13 H 4.955081 3.762654 0.000000 14 H 4.444916 2.563161 1.808586 0.000000 15 H 3.761564 3.370701 2.978394 2.192398 0.000000 16 H 4.247980 4.443691 2.552048 2.976808 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069537 1.206750 0.178714 2 6 0 -1.389859 0.000587 -0.413683 3 6 0 -1.070425 -1.206213 0.177958 4 6 0 1.069606 -1.206558 0.178762 5 6 0 1.389726 -0.000575 -0.414128 6 6 0 1.070509 1.206015 0.178016 7 1 0 -1.275422 2.124334 -0.339921 8 1 0 -1.567497 0.000991 -1.475322 9 1 0 1.566980 -0.000987 -1.475809 10 1 0 1.096941 1.280661 1.249332 11 1 0 1.276629 2.123429 -0.340806 12 1 0 -1.095271 1.281382 1.250048 13 1 0 -1.276553 -2.123227 -0.341599 14 1 0 -1.096908 -1.281779 1.249211 15 1 0 1.095488 -1.280297 1.250167 16 1 0 1.275493 -2.124550 -0.339132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349008 3.7586695 2.3801576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307061893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 0.000238 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802382 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010845 0.000012881 0.000009686 2 6 -0.000020151 -0.000008833 -0.000004731 3 6 0.000006790 0.000005673 0.000018455 4 6 -0.000027483 -0.000012921 -0.000007093 5 6 0.000039363 0.000009187 -0.000006147 6 6 -0.000030448 0.000000415 0.000002876 7 1 -0.000005877 -0.000010278 -0.000013529 8 1 0.000028542 0.000007131 0.000004001 9 1 -0.000003625 -0.000007623 -0.000014187 10 1 0.000004400 -0.000008040 0.000001545 11 1 0.000014402 0.000011830 0.000014428 12 1 -0.000002980 0.000008927 -0.000010127 13 1 -0.000007692 -0.000006989 -0.000025224 14 1 0.000011734 -0.000013455 0.000008553 15 1 -0.000002358 0.000011966 -0.000002669 16 1 0.000006227 0.000000128 0.000024163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039363 RMS 0.000013774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018487 RMS 0.000007550 Search for a saddle point. Step number 24 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 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19814 0.00416 0.01101 0.01695 0.02022 Eigenvalues --- 0.02310 0.03765 0.03999 0.05231 0.05812 Eigenvalues --- 0.06265 0.06430 0.06585 0.06790 0.07169 Eigenvalues --- 0.07533 0.07852 0.08210 0.08312 0.08668 Eigenvalues --- 0.09811 0.10086 0.11063 0.14975 0.14994 Eigenvalues --- 0.15858 0.19237 0.22943 0.34426 0.34447 Eigenvalues --- 0.34447 0.34450 0.34454 0.34454 0.34507 Eigenvalues --- 0.34531 0.34620 0.35743 0.38123 0.39239 Eigenvalues --- 0.41325 0.463581000.000001000.000001000.00000 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 R1 R10 1 0.59921 -0.56537 -0.18428 0.17767 -0.17370 R13 A25 A1 D3 D4 1 0.17284 0.11408 0.10550 0.10546 0.10369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 0.17767 -0.00001 -0.19814 2 R2 -0.58359 -0.56537 0.00000 0.00416 3 R3 0.00454 -0.00331 0.00002 0.01101 4 R4 0.00341 -0.00271 0.00000 0.01695 5 R5 -0.05211 -0.18428 -0.00001 0.02022 6 R6 0.00000 0.01957 -0.00002 0.02310 7 R7 0.58358 0.59921 -0.00001 0.03765 8 R8 -0.00454 -0.00657 0.00000 0.03999 9 R9 -0.00341 -0.00638 0.00000 0.05231 10 R10 -0.05249 -0.17370 0.00002 0.05812 11 R11 -0.00341 -0.00681 0.00000 0.06265 12 R12 -0.00454 -0.00755 -0.00001 0.06430 13 R13 0.05208 0.17284 -0.00001 0.06585 14 R14 0.00000 0.01318 0.00001 0.06790 15 R15 0.00341 -0.00290 0.00001 0.07169 16 R16 0.00454 -0.00343 0.00000 0.07533 17 A1 0.10959 0.10550 0.00001 0.07852 18 A2 -0.05209 -0.03883 0.00000 0.08210 19 A3 -0.02217 -0.02926 0.00000 0.08312 20 A4 0.05094 -0.00706 0.00001 0.08668 21 A5 0.00821 0.05659 0.00000 0.09811 22 A6 -0.01298 -0.01155 -0.00002 0.10086 23 A7 0.00048 -0.04188 0.00004 0.11063 24 A8 -0.00799 0.01940 0.00000 0.14975 25 A9 0.00755 0.02137 0.00000 0.14994 26 A10 -0.11069 -0.08576 0.00000 0.15858 27 A11 0.03722 0.05073 0.00000 0.19237 28 A12 0.00698 -0.00684 0.00002 0.22943 29 A13 -0.03299 0.01285 0.00000 0.34426 30 A14 0.01023 -0.04906 0.00000 0.34447 31 A15 0.02624 0.01768 0.00000 0.34447 32 A16 -0.10956 -0.08864 0.00000 0.34450 33 A17 -0.00828 -0.06753 0.00000 0.34454 34 A18 -0.05089 -0.00343 0.00000 0.34454 35 A19 0.02220 0.00516 0.00000 0.34507 36 A20 0.05206 0.05942 0.00000 0.34531 37 A21 0.01299 0.01563 0.00000 0.34620 38 A22 -0.00048 -0.03940 -0.00003 0.35743 39 A23 0.00800 0.01753 0.00000 0.38123 40 A24 -0.00757 0.01865 0.00000 0.39239 41 A25 0.11066 0.11408 -0.00001 0.41325 42 A26 -0.01016 0.04351 -0.00002 0.46358 43 A27 0.03294 -0.01287 0.000001000.00000 44 A28 -0.00699 -0.02382 0.000001000.00000 45 A29 -0.03719 -0.03747 0.000001000.00000 46 A30 -0.02624 -0.01358 0.000001000.00000 47 D1 0.05594 0.05860 0.000001000.00000 48 D2 0.05428 0.05684 0.000001000.00000 49 D3 0.17158 0.10546 0.000001000.00000 50 D4 0.16992 0.10369 0.000001000.00000 51 D5 -0.01191 -0.06198 0.000001000.00000 52 D6 -0.01357 -0.06374 0.000001000.00000 53 D7 0.00015 -0.01274 0.000001000.00000 54 D8 -0.00802 -0.01947 0.000001000.00000 55 D9 0.01726 -0.01392 0.000001000.00000 56 D10 -0.00767 -0.00909 0.000001000.00000 57 D11 -0.01584 -0.01581 0.000001000.00000 58 D12 0.00944 -0.01026 0.000001000.00000 59 D13 -0.00235 -0.00930 0.000001000.00000 60 D14 -0.01052 -0.01603 0.000001000.00000 61 D15 0.01477 -0.01048 0.000001000.00000 62 D16 0.05519 0.04865 0.000001000.00000 63 D17 0.15631 0.06874 0.000001000.00000 64 D18 0.00356 -0.06314 0.000001000.00000 65 D19 0.05368 0.05001 0.000001000.00000 66 D20 0.15481 0.07010 0.000001000.00000 67 D21 0.00206 -0.06178 0.000001000.00000 68 D22 -0.00018 -0.00477 0.000001000.00000 69 D23 0.00233 -0.03367 0.000001000.00000 70 D24 0.00764 -0.03344 0.000001000.00000 71 D25 -0.01728 0.02233 0.000001000.00000 72 D26 -0.01478 -0.00658 0.000001000.00000 73 D27 -0.00946 -0.00635 0.000001000.00000 74 D28 0.00801 0.03081 0.000001000.00000 75 D29 0.01051 0.00191 0.000001000.00000 76 D30 0.01583 0.00214 0.000001000.00000 77 D31 -0.05597 -0.05303 0.000001000.00000 78 D32 -0.05431 -0.04786 0.000001000.00000 79 D33 0.01187 0.07837 0.000001000.00000 80 D34 0.01354 0.08354 0.000001000.00000 81 D35 -0.17161 -0.09134 0.000001000.00000 82 D36 -0.16995 -0.08616 0.000001000.00000 83 D37 -0.05521 -0.03855 0.000001000.00000 84 D38 -0.00359 0.07334 0.000001000.00000 85 D39 -0.15634 -0.08488 0.000001000.00000 86 D40 -0.05370 -0.04395 0.000001000.00000 87 D41 -0.00208 0.06794 0.000001000.00000 88 D42 -0.15483 -0.09028 0.000001000.00000 RFO step: Lambda0=5.052546020D-10 Lambda=-9.50869001D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021563 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00002 0.00000 -0.00004 -0.00004 2.61050 R2 4.04410 0.00001 0.00000 0.00004 0.00004 4.04414 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.61059 -0.00001 0.00000 -0.00001 -0.00001 2.61058 R6 2.03410 -0.00002 0.00000 -0.00003 -0.00003 2.03407 R7 4.04407 0.00000 0.00000 -0.00001 -0.00001 4.04406 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61055 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R13 2.61055 -0.00001 0.00000 -0.00001 -0.00001 2.61054 R14 2.03406 -0.00001 0.00000 0.00000 0.00000 2.03405 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80435 0.00000 0.00000 0.00000 0.00000 1.80435 A2 2.08801 0.00000 0.00000 0.00013 0.00013 2.08815 A3 2.07461 -0.00001 0.00000 -0.00017 -0.00017 2.07444 A4 1.76384 0.00001 0.00000 0.00004 0.00004 1.76388 A5 1.59510 0.00000 0.00000 0.00000 0.00000 1.59511 A6 2.00168 0.00000 0.00000 0.00001 0.00001 2.00169 A7 2.12405 0.00001 0.00000 -0.00020 -0.00020 2.12386 A8 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A9 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A10 1.80445 0.00000 0.00000 0.00001 0.00001 1.80446 A11 2.08788 0.00000 0.00000 0.00011 0.00011 2.08799 A12 2.07468 0.00000 0.00000 -0.00017 -0.00017 2.07451 A13 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A14 1.59507 0.00000 0.00000 -0.00002 -0.00002 1.59504 A15 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A16 1.80434 0.00000 0.00000 -0.00002 -0.00002 1.80432 A17 1.59528 0.00000 0.00000 -0.00001 -0.00001 1.59527 A18 1.76366 0.00001 0.00000 0.00011 0.00011 1.76377 A19 2.07417 0.00000 0.00000 0.00009 0.00009 2.07427 A20 2.08844 -0.00001 0.00000 -0.00014 -0.00014 2.08830 A21 2.00168 0.00000 0.00000 0.00001 0.00001 2.00169 A22 2.12348 0.00001 0.00000 0.00020 0.00020 2.12368 A23 2.05008 0.00000 0.00000 -0.00012 -0.00012 2.04997 A24 2.05012 -0.00001 0.00000 -0.00012 -0.00012 2.05000 A25 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80441 A26 1.59505 0.00000 0.00000 -0.00005 -0.00005 1.59500 A27 1.76379 0.00002 0.00000 0.00016 0.00016 1.76395 A28 2.07428 0.00000 0.00000 0.00014 0.00014 2.07442 A29 2.08829 -0.00001 0.00000 -0.00015 -0.00015 2.08814 A30 2.00172 0.00000 0.00000 -0.00003 -0.00003 2.00169 D1 1.13021 0.00000 0.00000 0.00027 0.00027 1.13048 D2 -1.63808 0.00000 0.00000 0.00021 0.00021 -1.63786 D3 3.07164 0.00001 0.00000 0.00039 0.00039 3.07203 D4 0.30336 0.00001 0.00000 0.00033 0.00033 0.30369 D5 -0.60095 0.00000 0.00000 0.00032 0.00032 -0.60062 D6 2.91396 0.00000 0.00000 0.00027 0.00027 2.91422 D7 -0.00038 0.00000 0.00000 -0.00034 -0.00034 -0.00072 D8 -2.09694 0.00000 0.00000 -0.00047 -0.00047 -2.09741 D9 2.17043 0.00000 0.00000 -0.00045 -0.00045 2.16998 D10 -2.17086 0.00000 0.00000 -0.00051 -0.00051 -2.17137 D11 2.01576 0.00000 0.00000 -0.00063 -0.00063 2.01513 D12 -0.00006 0.00000 0.00000 -0.00061 -0.00061 -0.00067 D13 2.09653 -0.00001 0.00000 -0.00052 -0.00052 2.09601 D14 -0.00003 -0.00001 0.00000 -0.00065 -0.00065 -0.00068 D15 -2.01585 -0.00001 0.00000 -0.00063 -0.00063 -2.01648 D16 -1.12945 0.00000 0.00000 -0.00022 -0.00022 -1.12968 D17 -3.07106 -0.00001 0.00000 -0.00039 -0.00039 -3.07145 D18 0.60174 0.00000 0.00000 -0.00030 -0.00030 0.60144 D19 1.63883 0.00000 0.00000 -0.00016 -0.00016 1.63867 D20 -0.30278 -0.00002 0.00000 -0.00033 -0.00033 -0.30310 D21 -2.91317 -0.00001 0.00000 -0.00024 -0.00024 -2.91341 D22 -0.00123 0.00001 0.00000 0.00023 0.00023 -0.00100 D23 2.09527 0.00001 0.00000 0.00032 0.00032 2.09559 D24 -2.17211 0.00001 0.00000 0.00034 0.00034 -2.17177 D25 2.16921 0.00001 0.00000 0.00039 0.00039 2.16960 D26 -2.01748 0.00001 0.00000 0.00048 0.00048 -2.01700 D27 -0.00167 0.00001 0.00000 0.00050 0.00050 -0.00117 D28 -2.09821 0.00001 0.00000 0.00041 0.00041 -2.09780 D29 -0.00171 0.00001 0.00000 0.00050 0.00050 -0.00121 D30 2.01410 0.00001 0.00000 0.00052 0.00052 2.01462 D31 1.13098 -0.00001 0.00000 -0.00020 -0.00020 1.13078 D32 -1.63755 0.00000 0.00000 -0.00006 -0.00006 -1.63761 D33 -0.60023 -0.00001 0.00000 -0.00021 -0.00021 -0.60044 D34 2.91442 0.00000 0.00000 -0.00007 -0.00007 2.91436 D35 3.07238 0.00001 0.00000 -0.00014 -0.00014 3.07224 D36 0.30385 0.00001 0.00000 0.00000 0.00000 0.30386 D37 -1.13022 0.00001 0.00000 0.00025 0.00025 -1.12996 D38 0.60082 0.00000 0.00000 0.00022 0.00022 0.60104 D39 -3.07178 -0.00001 0.00000 0.00014 0.00014 -3.07164 D40 1.63830 0.00000 0.00000 0.00011 0.00011 1.63842 D41 -2.91385 0.00000 0.00000 0.00008 0.00008 -2.91376 D42 -0.30325 -0.00001 0.00000 -0.00001 -0.00001 -0.30326 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-4.729181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3382 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3836 1.5551 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5072 1.3382 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5551 3.3836 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0986 1.0878 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5072 1.3382 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3382 1.5072 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3816 60.8161 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6343 121.9994 109.9125 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8666 121.7092 109.8543 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0606 98.144 114.3313 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3927 112.111 115.8389 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6878 116.291 106.708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6992 125.2204 125.2204 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4443 119.2125 115.5638 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4443 115.5638 119.2125 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3872 100.0 60.8161 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6267 115.9176 121.9994 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8703 116.1937 121.7092 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0684 108.0822 98.144 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3905 109.4463 112.111 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6859 106.708 116.291 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3811 100.0 60.8161 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4027 115.8389 112.111 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0503 114.3313 98.144 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8413 109.8543 121.7092 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6588 109.9125 121.9994 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6877 106.708 116.291 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6667 125.2204 125.2204 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4612 115.5638 119.2125 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.463 119.2125 115.5638 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3863 60.8161 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3899 112.111 109.4463 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0576 98.144 108.0822 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8476 121.7092 116.1937 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6503 121.9994 115.9176 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6901 116.291 106.708 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7562 98.6744 118.7905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8548 -80.6263 -60.5329 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.992 179.6035 -120.6226 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.381 0.3028 60.054 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4316 -0.6317 -3.4995 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9574 -179.9324 177.1771 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0216 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1457 -115.0183 -122.5195 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3563 122.223 121.6312 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3811 -122.223 -117.3408 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4948 122.7588 120.1397 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0032 0.0 4.2904 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1224 115.0183 117.9412 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0017 0.0 -4.5783 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4997 -122.7588 -120.4276 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7129 -118.7905 -98.6744 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9588 125.3543 -179.6035 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4769 -1.1781 0.6317 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8981 60.5329 80.6263 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3478 -55.3223 -0.3028 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9121 178.1454 179.9324 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0704 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.05 117.9412 115.0183 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4525 -117.3408 -122.223 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2863 121.6312 122.223 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5933 -120.4276 -122.7588 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0958 4.2904 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2186 -122.5195 -115.0183 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0982 -4.5783 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3993 120.1397 122.7588 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8001 118.7905 98.6744 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8249 -60.5329 -80.6263 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3909 -3.4995 -0.6317 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9841 177.1771 -179.9324 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0345 -120.6226 179.6035 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4095 60.054 0.3028 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7567 -98.6744 -118.7905 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4243 0.6317 -1.1781 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9998 -179.6035 125.3543 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.868 80.6263 60.5329 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.951 179.9324 178.1454 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3751 -0.3028 -55.3223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259718 -3.242891 0.553708 2 6 0 -4.137135 -2.184410 0.419073 3 6 0 -3.803683 -1.051856 -0.298266 4 6 0 -2.184173 -0.214522 0.822357 5 6 0 -2.034705 -1.095966 1.875498 6 6 0 -1.641207 -2.404972 1.675364 7 1 0 -3.527500 -4.079282 1.171830 8 1 0 -4.923278 -2.095773 1.148973 9 1 0 -2.552555 -0.867754 2.791105 10 1 0 -0.946637 -2.622358 0.885233 11 1 0 -1.597428 -3.080013 2.509459 12 1 0 -2.604608 -3.480672 -0.263775 13 1 0 -4.484932 -0.222162 -0.327412 14 1 0 -3.182979 -1.153520 -1.169118 15 1 0 -1.523346 -0.297383 -0.020530 16 1 0 -2.552901 0.776985 1.007470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412963 1.381464 0.000000 4 C 3.224902 2.803062 2.140032 0.000000 5 C 2.803047 2.779585 2.802941 1.381445 0.000000 6 C 2.140046 2.802958 3.225282 2.412573 1.381446 7 H 1.073933 2.128107 3.376798 4.106462 3.409364 8 H 2.106574 1.076398 2.106598 3.338934 3.141863 9 H 3.338757 3.141816 3.338177 2.106748 1.076376 10 H 2.417708 3.253979 3.468409 2.707975 2.119998 11 H 2.571905 3.409095 4.106617 3.376629 2.128277 12 H 1.074239 2.120193 2.708897 3.467591 3.253937 13 H 3.376733 2.128055 1.073938 2.572066 3.408806 14 H 2.709149 2.120259 1.074241 2.417707 3.254463 15 H 3.467096 3.253615 2.417913 1.074251 2.119939 16 H 4.106689 3.409673 2.571782 1.073924 2.128367 6 7 8 9 10 6 C 0.000000 7 H 2.571957 0.000000 8 H 3.338365 2.425495 0.000000 9 H 2.106768 3.726457 3.134477 0.000000 10 H 1.074240 2.977518 4.020015 3.047943 0.000000 11 H 1.073923 2.552052 3.725711 2.426042 1.808614 12 H 2.417754 1.808598 3.047956 4.020242 2.192211 13 H 4.106403 4.247561 2.425341 3.725053 4.444208 14 H 3.469045 3.762820 3.047955 4.020257 3.373288 15 H 2.707744 4.443097 4.020134 3.047931 2.560959 16 H 3.376703 4.955824 3.727123 2.426215 3.761723 11 12 13 14 15 11 H 0.000000 12 H 2.977544 0.000000 13 H 4.955081 3.762654 0.000000 14 H 4.444916 2.563161 1.808586 0.000000 15 H 3.761564 3.370701 2.978394 2.192398 0.000000 16 H 4.247980 4.443691 2.552048 2.976808 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069537 1.206750 0.178714 2 6 0 -1.389859 0.000587 -0.413683 3 6 0 -1.070425 -1.206213 0.177958 4 6 0 1.069606 -1.206558 0.178762 5 6 0 1.389726 -0.000575 -0.414128 6 6 0 1.070509 1.206015 0.178016 7 1 0 -1.275422 2.124334 -0.339921 8 1 0 -1.567497 0.000991 -1.475322 9 1 0 1.566980 -0.000987 -1.475809 10 1 0 1.096941 1.280661 1.249332 11 1 0 1.276629 2.123429 -0.340806 12 1 0 -1.095271 1.281382 1.250048 13 1 0 -1.276553 -2.123227 -0.341599 14 1 0 -1.096908 -1.281779 1.249211 15 1 0 1.095488 -1.280297 1.250167 16 1 0 1.275493 -2.124550 -0.339132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349008 3.7586695 2.3801576 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52290 -0.50444 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17066 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35698 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43030 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12981 1.16184 1.18651 Alpha virt. eigenvalues -- 1.25689 1.25790 1.31745 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36837 1.37296 1.37362 1.40833 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46686 1.47398 1.61230 1.78579 Alpha virt. eigenvalues -- 1.84867 1.86654 1.97387 2.11076 2.63462 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342091 0.439245 -0.105750 -0.020017 -0.032983 0.081158 2 C 0.439245 5.281936 0.439221 -0.032991 -0.086027 -0.032993 3 C -0.105750 0.439221 5.342113 0.081200 -0.032989 -0.020017 4 C -0.020017 -0.032991 0.081200 5.342091 0.439221 -0.105870 5 C -0.032983 -0.086027 -0.032989 0.439221 5.281998 0.439247 6 C 0.081158 -0.032993 -0.020017 -0.105870 0.439247 5.342144 7 H 0.392454 -0.044238 0.003246 0.000121 0.000418 -0.009498 8 H -0.043483 0.407772 -0.043479 0.000475 -0.000294 0.000472 9 H 0.000475 -0.000295 0.000473 -0.043439 0.407740 -0.043435 10 H -0.016279 -0.000076 0.000332 0.000908 -0.054318 0.395203 11 H -0.009496 0.000417 0.000120 0.003247 -0.044213 0.392458 12 H 0.395184 -0.054281 0.000915 0.000333 -0.000075 -0.016283 13 H 0.003247 -0.044251 0.392456 -0.009491 0.000418 0.000121 14 H 0.000912 -0.054266 0.395178 -0.016277 -0.000075 0.000331 15 H 0.000334 -0.000076 -0.016279 0.395203 -0.054335 0.000911 16 H 0.000120 0.000417 -0.009505 0.392452 -0.044196 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043483 0.000475 -0.016279 -0.009496 0.395184 2 C -0.044238 0.407772 -0.000295 -0.000076 0.000417 -0.054281 3 C 0.003246 -0.043479 0.000473 0.000332 0.000120 0.000915 4 C 0.000121 0.000475 -0.043439 0.000908 0.003247 0.000333 5 C 0.000418 -0.000294 0.407740 -0.054318 -0.044213 -0.000075 6 C -0.009498 0.000472 -0.043435 0.395203 0.392458 -0.016283 7 H 0.468355 -0.002371 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002371 0.469771 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469673 0.002372 -0.002366 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477408 -0.023480 -0.001575 11 H -0.000081 -0.000007 -0.002366 -0.023480 0.468308 0.000226 12 H -0.023483 0.002373 -0.000006 -0.001575 0.000226 0.477408 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002373 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000912 0.000334 0.000120 2 C -0.044251 -0.054266 -0.000076 0.000417 3 C 0.392456 0.395178 -0.016279 -0.009505 4 C -0.009491 -0.016277 0.395203 0.392452 5 C 0.000418 -0.000075 -0.054335 -0.044196 6 C 0.000121 0.000331 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468384 -0.023487 0.000228 -0.000081 14 H -0.023487 0.477381 -0.001575 0.000225 15 H 0.000228 -0.001575 0.477450 -0.023481 16 H -0.000081 0.000225 -0.023481 0.468291 Mulliken charges: 1 1 C -0.427211 2 C -0.219515 3 C -0.427234 4 C -0.427164 5 C -0.219537 6 C -0.427195 7 H 0.214951 8 H 0.208748 9 H 0.208777 10 H 0.217638 11 H 0.214958 12 H 0.217626 13 H 0.214929 14 H 0.217648 15 H 0.217607 16 H 0.214975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010767 3 C 0.005342 4 C 0.005418 5 C -0.010760 6 C 0.005401 Electronic spatial extent (au): = 587.8026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8241 YY= -35.7145 ZZ= -36.1427 XY= 0.0021 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1792 ZZ= 2.7511 XY= 0.0021 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0003 ZZZ= 1.4132 XYY= 0.0024 XXY= -0.0005 XXZ= -2.2490 XZZ= 0.0002 YZZ= 0.0001 YYZ= -1.4210 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1889 YYYY= -307.7722 ZZZZ= -89.1400 XXXY= 0.0152 XXXZ= 0.0073 YYYX= -0.0041 YYYZ= -0.0001 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -116.4843 XXZZ= -75.9953 YYZZ= -68.2297 XXYZ= -0.0007 YYXZ= -0.0001 ZZXY= 0.0065 N-N= 2.288307061893D+02 E-N=-9.960069480617D+02 KE= 2.312134682832D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|CYK13|13-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-3.2597178498,-3.2428909071,0.5537082211|C, -4.1371349088,-2.1844099002,0.419072877|C,-3.8036830976,-1.051855807,- 0.2982655787|C,-2.1841728771,-0.2145215287,0.8223568773|C,-2.034705169 5,-1.0959656053,1.8754977878|C,-1.641206936,-2.4049719939,1.6753641498 |H,-3.5274996791,-4.0792819937,1.1718295605|H,-4.9232776625,-2.0957726 543,1.148973437|H,-2.5525553919,-0.8677542599,2.7911049453|H,-0.946637 08,-2.6223582994,0.8852334577|H,-1.5974283685,-3.0800127283,2.50945924 39|H,-2.6046075559,-3.4806722666,-0.2637754233|H,-4.4849324943,-0.2221 617816,-0.3274117064|H,-3.1829789367,-1.1535202696,-1.1691182539|H,-1. 523346192,-0.2973831713,-0.0205298721|H,-2.5529013504,0.7769852069,1.0 074701471||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=1.9 79e-009|RMSF=1.377e-005|Dipole=0.0384442,-0.0092058,-0.0481233|Quadrup ole=-1.6317581,1.3189944,0.3127637,-1.9761253,-2.533128,-1.4259191|PG= C01 [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 17:03:03 2015. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2597178498,-3.2428909071,0.5537082211 C,0,-4.1371349088,-2.1844099002,0.419072877 C,0,-3.8036830976,-1.051855807,-0.2982655787 C,0,-2.1841728771,-0.2145215287,0.8223568773 C,0,-2.0347051695,-1.0959656053,1.8754977878 C,0,-1.641206936,-2.4049719939,1.6753641498 H,0,-3.5274996791,-4.0792819937,1.1718295605 H,0,-4.9232776625,-2.0957726543,1.148973437 H,0,-2.5525553919,-0.8677542599,2.7911049453 H,0,-0.94663708,-2.6223582994,0.8852334577 H,0,-1.5974283685,-3.0800127283,2.5094592439 H,0,-2.6046075559,-3.4806722666,-0.2637754233 H,0,-4.4849324943,-0.2221617816,-0.3274117064 H,0,-3.1829789367,-1.1535202696,-1.1691182539 H,0,-1.523346192,-0.2973831713,-0.0205298721 H,0,-2.5529013504,0.7769852069,1.0074701471 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) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 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) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3816 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6343 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8666 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0606 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3927 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6878 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6992 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4443 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4443 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3872 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6267 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8703 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0684 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3905 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6859 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3811 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4027 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0503 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8413 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6588 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6877 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6667 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4612 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.463 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3863 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3899 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0576 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8476 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6503 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7562 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8548 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.992 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.381 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4316 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9574 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0216 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1457 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3563 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3811 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4948 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0032 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1224 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0017 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4997 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7129 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9588 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4769 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8981 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3478 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9121 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0704 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.05 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4525 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2863 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5933 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0958 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2186 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0982 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3993 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8001 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8249 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3909 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9841 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0345 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4095 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7567 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4243 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9998 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.868 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.951 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3751 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 -3.259718 -3.242891 0.553708 2 6 0 -4.137135 -2.184410 0.419073 3 6 0 -3.803683 -1.051856 -0.298266 4 6 0 -2.184173 -0.214522 0.822357 5 6 0 -2.034705 -1.095966 1.875498 6 6 0 -1.641207 -2.404972 1.675364 7 1 0 -3.527500 -4.079282 1.171830 8 1 0 -4.923278 -2.095773 1.148973 9 1 0 -2.552555 -0.867754 2.791105 10 1 0 -0.946637 -2.622358 0.885233 11 1 0 -1.597428 -3.080013 2.509459 12 1 0 -2.604608 -3.480672 -0.263775 13 1 0 -4.484932 -0.222162 -0.327412 14 1 0 -3.182979 -1.153520 -1.169118 15 1 0 -1.523346 -0.297383 -0.020530 16 1 0 -2.552901 0.776985 1.007470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412963 1.381464 0.000000 4 C 3.224902 2.803062 2.140032 0.000000 5 C 2.803047 2.779585 2.802941 1.381445 0.000000 6 C 2.140046 2.802958 3.225282 2.412573 1.381446 7 H 1.073933 2.128107 3.376798 4.106462 3.409364 8 H 2.106574 1.076398 2.106598 3.338934 3.141863 9 H 3.338757 3.141816 3.338177 2.106748 1.076376 10 H 2.417708 3.253979 3.468409 2.707975 2.119998 11 H 2.571905 3.409095 4.106617 3.376629 2.128277 12 H 1.074239 2.120193 2.708897 3.467591 3.253937 13 H 3.376733 2.128055 1.073938 2.572066 3.408806 14 H 2.709149 2.120259 1.074241 2.417707 3.254463 15 H 3.467096 3.253615 2.417913 1.074251 2.119939 16 H 4.106689 3.409673 2.571782 1.073924 2.128367 6 7 8 9 10 6 C 0.000000 7 H 2.571957 0.000000 8 H 3.338365 2.425495 0.000000 9 H 2.106768 3.726457 3.134477 0.000000 10 H 1.074240 2.977518 4.020015 3.047943 0.000000 11 H 1.073923 2.552052 3.725711 2.426042 1.808614 12 H 2.417754 1.808598 3.047956 4.020242 2.192211 13 H 4.106403 4.247561 2.425341 3.725053 4.444208 14 H 3.469045 3.762820 3.047955 4.020257 3.373288 15 H 2.707744 4.443097 4.020134 3.047931 2.560959 16 H 3.376703 4.955824 3.727123 2.426215 3.761723 11 12 13 14 15 11 H 0.000000 12 H 2.977544 0.000000 13 H 4.955081 3.762654 0.000000 14 H 4.444916 2.563161 1.808586 0.000000 15 H 3.761564 3.370701 2.978394 2.192398 0.000000 16 H 4.247980 4.443691 2.552048 2.976808 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069537 1.206750 0.178714 2 6 0 -1.389859 0.000587 -0.413683 3 6 0 -1.070425 -1.206213 0.177958 4 6 0 1.069606 -1.206558 0.178762 5 6 0 1.389726 -0.000575 -0.414128 6 6 0 1.070509 1.206015 0.178016 7 1 0 -1.275422 2.124334 -0.339921 8 1 0 -1.567497 0.000991 -1.475322 9 1 0 1.566980 -0.000987 -1.475809 10 1 0 1.096941 1.280661 1.249332 11 1 0 1.276629 2.123429 -0.340806 12 1 0 -1.095271 1.281382 1.250048 13 1 0 -1.276553 -2.123227 -0.341599 14 1 0 -1.096908 -1.281779 1.249211 15 1 0 1.095488 -1.280297 1.250167 16 1 0 1.275493 -2.124550 -0.339132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349008 3.7586695 2.3801576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307061893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802382 A.U. after 1 cycles NFock= 1 Conv=0.43D-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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 8.24D-03 6.13D-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 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-12 3.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-14 4.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52290 -0.50444 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17066 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35698 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43030 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12981 1.16184 1.18651 Alpha virt. eigenvalues -- 1.25689 1.25790 1.31745 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36837 1.37296 1.37362 1.40833 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46686 1.47398 1.61230 1.78579 Alpha virt. eigenvalues -- 1.84867 1.86654 1.97387 2.11076 2.63462 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342091 0.439245 -0.105750 -0.020017 -0.032983 0.081158 2 C 0.439245 5.281936 0.439221 -0.032991 -0.086027 -0.032993 3 C -0.105750 0.439221 5.342113 0.081200 -0.032989 -0.020017 4 C -0.020017 -0.032991 0.081200 5.342091 0.439221 -0.105870 5 C -0.032983 -0.086027 -0.032989 0.439221 5.281998 0.439247 6 C 0.081158 -0.032993 -0.020017 -0.105870 0.439247 5.342144 7 H 0.392454 -0.044238 0.003246 0.000121 0.000418 -0.009498 8 H -0.043483 0.407772 -0.043479 0.000475 -0.000294 0.000472 9 H 0.000475 -0.000295 0.000473 -0.043439 0.407740 -0.043435 10 H -0.016279 -0.000076 0.000332 0.000908 -0.054318 0.395203 11 H -0.009496 0.000417 0.000120 0.003247 -0.044213 0.392458 12 H 0.395184 -0.054281 0.000915 0.000333 -0.000075 -0.016283 13 H 0.003247 -0.044251 0.392456 -0.009491 0.000418 0.000121 14 H 0.000912 -0.054266 0.395178 -0.016277 -0.000075 0.000331 15 H 0.000334 -0.000076 -0.016279 0.395203 -0.054335 0.000911 16 H 0.000120 0.000417 -0.009505 0.392452 -0.044196 0.003246 7 8 9 10 11 12 1 C 0.392454 -0.043483 0.000475 -0.016279 -0.009496 0.395184 2 C -0.044238 0.407772 -0.000295 -0.000076 0.000417 -0.054281 3 C 0.003246 -0.043479 0.000473 0.000332 0.000120 0.000915 4 C 0.000121 0.000475 -0.043439 0.000908 0.003247 0.000333 5 C 0.000418 -0.000294 0.407740 -0.054318 -0.044213 -0.000075 6 C -0.009498 0.000472 -0.043435 0.395203 0.392458 -0.016283 7 H 0.468355 -0.002371 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002371 0.469771 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469673 0.002372 -0.002366 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477408 -0.023480 -0.001575 11 H -0.000081 -0.000007 -0.002366 -0.023480 0.468308 0.000226 12 H -0.023483 0.002373 -0.000006 -0.001575 0.000226 0.477408 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002373 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000912 0.000334 0.000120 2 C -0.044251 -0.054266 -0.000076 0.000417 3 C 0.392456 0.395178 -0.016279 -0.009505 4 C -0.009491 -0.016277 0.395203 0.392452 5 C 0.000418 -0.000075 -0.054335 -0.044196 6 C 0.000121 0.000331 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468384 -0.023487 0.000228 -0.000081 14 H -0.023487 0.477381 -0.001575 0.000225 15 H 0.000228 -0.001575 0.477450 -0.023481 16 H -0.000081 0.000225 -0.023481 0.468291 Mulliken charges: 1 1 C -0.427211 2 C -0.219515 3 C -0.427234 4 C -0.427164 5 C -0.219537 6 C -0.427195 7 H 0.214951 8 H 0.208748 9 H 0.208777 10 H 0.217638 11 H 0.214958 12 H 0.217626 13 H 0.214929 14 H 0.217648 15 H 0.217607 16 H 0.214975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010767 3 C 0.005342 4 C 0.005418 5 C -0.010760 6 C 0.005401 APT charges: 1 1 C 0.064401 2 C -0.168797 3 C 0.064289 4 C 0.064429 5 C -0.168856 6 C 0.064266 7 H 0.004913 8 H 0.022853 9 H 0.022933 10 H 0.003707 11 H 0.004949 12 H 0.003699 13 H 0.004864 14 H 0.003717 15 H 0.003660 16 H 0.004973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073013 2 C -0.145943 3 C 0.072870 4 C 0.073062 5 C -0.145923 6 C 0.072921 Electronic spatial extent (au): = 587.8026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8241 YY= -35.7145 ZZ= -36.1427 XY= 0.0021 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1792 ZZ= 2.7511 XY= 0.0021 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0003 ZZZ= 1.4132 XYY= 0.0024 XXY= -0.0005 XXZ= -2.2490 XZZ= 0.0002 YZZ= 0.0001 YYZ= -1.4210 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1889 YYYY= -307.7722 ZZZZ= -89.1400 XXXY= 0.0152 XXXZ= 0.0073 YYYX= -0.0041 YYYZ= -0.0001 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -116.4843 XXZZ= -75.9953 YYZZ= -68.2297 XXYZ= -0.0007 YYXZ= -0.0001 ZZXY= 0.0065 N-N= 2.288307061893D+02 E-N=-9.960069480702D+02 KE= 2.312134682857D+02 Exact polarizability: 63.750 0.006 74.239 0.003 0.000 50.335 Approx polarizability: 59.557 0.007 74.160 0.001 0.001 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9666 0.0007 0.0008 0.0008 0.7149 1.2081 Low frequencies --- 3.4687 155.2658 382.0123 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2434235 1.1552627 0.3269390 Diagonal vibrational hyperpolarizability: 0.0338710 -0.0046643 -0.5243700 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 -- -839.9666 155.2658 382.0123 Red. masses -- 8.4511 2.2249 5.3944 Frc consts -- 3.5131 0.0316 0.4638 IR Inten -- 1.6118 0.0000 0.0609 Raman Activ -- 27.0141 0.1942 42.1409 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2267 441.8806 459.2301 Red. masses -- 4.5462 2.1412 2.1142 Frc consts -- 0.4184 0.2463 0.2627 IR Inten -- 0.0000 12.2067 0.2030 Raman Activ -- 21.0893 18.1851 1.7028 Depolar (P) -- 0.7500 0.7500 0.1301 Depolar (U) -- 0.8571 0.8571 0.2303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.06 0.07 -0.06 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.12 0.00 0.15 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.06 -0.07 -0.06 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.02 -0.04 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.08 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.02 -0.04 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.02 -0.03 -0.21 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.41 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.13 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.20 0.09 -0.04 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.01 -0.05 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.14 0.30 -0.07 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.02 0.03 -0.21 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.14 -0.30 -0.07 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.20 -0.09 -0.04 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 459.8188 494.1969 858.5147 Red. masses -- 1.7442 1.8143 1.4368 Frc consts -- 0.2173 0.2611 0.6239 IR Inten -- 2.5723 0.0415 0.1275 Raman Activ -- 0.7301 8.2034 5.1455 Depolar (P) -- 0.5791 0.1987 0.7303 Depolar (U) -- 0.7335 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.05 0.08 -0.02 0.00 0.04 -0.01 2 6 -0.06 0.00 -0.09 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.03 0.07 0.01 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 0.00 -0.10 -0.04 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.01 0.00 0.15 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.00 0.09 -0.04 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.04 0.03 0.23 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.24 0.00 -0.05 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 -0.01 0.00 0.14 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.04 0.40 -0.06 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.30 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 0.13 -0.30 0.03 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.04 -0.03 0.23 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.13 0.30 0.03 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 0.04 -0.40 -0.06 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.30 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3633 872.1306 886.1110 Red. masses -- 1.2606 1.4577 1.0879 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.7895 71.7527 7.4724 Raman Activ -- 1.1280 6.2502 0.6340 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 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.37 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.38 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.28 -0.06 -0.04 -0.39 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2345 1085.2029 1105.8634 Red. masses -- 1.2295 1.0423 1.8282 Frc consts -- 0.6975 0.7232 1.3173 IR Inten -- 0.0000 0.0000 2.6468 Raman Activ -- 0.7763 3.8256 7.1372 Depolar (P) -- 0.7500 0.7500 0.0485 Depolar (U) -- 0.8571 0.8571 0.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2763 1131.1280 1160.6677 Red. masses -- 1.0767 1.9134 1.2590 Frc consts -- 0.7947 1.4424 0.9993 IR Inten -- 0.2045 26.4453 0.1593 Raman Activ -- 0.0001 0.1123 19.2980 Depolar (P) -- 0.7471 0.7500 0.3197 Depolar (U) -- 0.8552 0.8571 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.35 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.35 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5914 1188.1900 1198.1246 Red. masses -- 1.2209 1.2191 1.2364 Frc consts -- 0.9723 1.0141 1.0457 IR Inten -- 31.5410 0.0000 0.0000 Raman Activ -- 2.9825 5.4325 6.9360 Depolar (P) -- 0.7493 0.1501 0.7500 Depolar (U) -- 0.8567 0.2610 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 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.36 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.36 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.34 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4385 1396.5218 1403.0929 Red. masses -- 1.2707 1.4489 2.0927 Frc consts -- 1.1115 1.6649 2.4273 IR Inten -- 20.3837 3.5304 2.1065 Raman Activ -- 3.2374 7.0398 2.6130 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.42 -0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 16 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6524 1423.5850 1583.0250 Red. masses -- 1.8757 1.3468 1.3351 Frc consts -- 2.2211 1.6082 1.9713 IR Inten -- 0.1058 0.0001 10.4156 Raman Activ -- 9.9350 8.8741 0.0177 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.16 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.01 0.00 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.11 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.11 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7566 1671.4394 1687.0669 Red. masses -- 1.1983 1.2691 1.5066 Frc consts -- 1.8068 2.0890 2.5265 IR Inten -- 0.0002 0.5765 0.0584 Raman Activ -- 9.3350 3.5378 23.4259 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 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.08 0.02 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.33 0.06 -0.08 -0.28 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.10 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.10 -0.35 0.05 13 1 0.03 -0.19 0.31 0.03 -0.16 0.33 -0.06 -0.07 0.26 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.33 -0.05 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.09 -0.33 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 31 32 33 A A A Frequencies -- 1687.1544 1747.5660 3301.9312 Red. masses -- 1.2402 2.8546 1.0713 Frc consts -- 2.0799 5.1364 6.8818 IR Inten -- 8.4594 0.0000 0.4898 Raman Activ -- 10.5363 22.2665 20.8538 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 -0.02 0.00 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 0.02 0.00 7 1 0.01 0.15 0.33 0.01 0.00 -0.20 -0.05 0.21 -0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 0.10 0.00 0.55 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 10 1 0.06 0.31 -0.06 0.01 0.30 -0.08 0.00 -0.01 -0.18 11 1 -0.01 0.15 0.33 0.01 0.00 0.20 -0.04 -0.21 0.12 12 1 -0.06 0.31 -0.06 0.01 -0.30 0.08 0.00 0.01 0.18 13 1 0.01 -0.16 0.34 -0.01 0.00 0.20 -0.05 -0.22 -0.13 14 1 -0.07 -0.33 -0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 15 1 0.07 -0.33 -0.06 -0.01 0.30 0.07 0.00 0.01 -0.19 16 1 -0.01 -0.16 0.34 -0.01 0.00 -0.20 -0.05 0.22 0.13 34 35 36 A A A Frequencies -- 3302.8884 3307.1815 3308.9354 Red. masses -- 1.0590 1.0816 1.0750 Frc consts -- 6.8064 6.9702 6.9351 IR Inten -- 0.0008 27.4228 31.0137 Raman Activ -- 26.9456 77.7552 2.1297 Depolar (P) -- 0.7500 0.6981 0.7491 Depolar (U) -- 0.8571 0.8222 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.05 -0.26 0.16 -0.03 0.14 -0.08 -0.04 0.18 -0.11 8 1 0.00 0.00 -0.01 0.11 0.00 0.65 -0.06 0.00 -0.38 9 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.43 10 1 0.00 0.02 0.39 0.00 0.00 0.08 0.00 -0.02 -0.35 11 1 0.05 0.26 -0.16 0.03 0.16 -0.09 -0.03 -0.16 0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.04 0.00 0.02 0.36 13 1 -0.05 -0.26 -0.16 -0.03 -0.14 -0.08 -0.03 -0.17 -0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.04 0.00 -0.02 0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.08 0.00 0.02 -0.35 16 1 -0.05 0.26 0.16 0.03 -0.16 -0.10 -0.03 0.16 0.10 37 38 39 A A A Frequencies -- 3317.5236 3324.6383 3379.8258 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8457 6.9312 7.5047 IR Inten -- 30.9258 1.1448 0.0001 Raman Activ -- 0.2739 361.5579 23.4736 Depolar (P) -- 0.7344 0.0784 0.7500 Depolar (U) -- 0.8469 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9167 3396.8685 3403.6853 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5756 12.5629 40.0693 Raman Activ -- 36.0371 92.0871 97.7976 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 0.33 0.18 0.07 -0.32 -0.17 0.06 -0.30 -0.17 ------------------- - 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 -- 397.96707 480.15427 758.24441 X 1.00000 0.00016 0.00002 Y -0.00016 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53490 3.75867 2.38016 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.6 (Joules/Mol) 95.30201 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 549.63 568.64 635.77 660.73 (Kelvin) 661.58 711.04 1235.21 1245.06 1254.80 1274.91 1411.78 1561.36 1591.09 1610.39 1627.44 1669.94 1672.71 1709.54 1723.83 1753.06 2009.28 2018.74 2039.68 2048.22 2277.62 2301.69 2404.83 2427.31 2427.44 2514.35 4750.74 4752.11 4758.29 4760.81 4773.17 4783.41 4862.81 4868.70 4887.33 4897.14 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 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 0.257733D-56 -56.588830 -130.300596 Total V=0 0.185329D+14 13.267942 30.550566 Vib (Bot) 0.647155D-69 -69.188992 -159.313542 Vib (Bot) 1 0.130393D+01 0.115254 0.265383 Vib (Bot) 2 0.472631D+00 -0.325478 -0.749440 Vib (Bot) 3 0.452543D+00 -0.344341 -0.792873 Vib (Bot) 4 0.390631D+00 -0.408234 -0.939993 Vib (Bot) 5 0.370612D+00 -0.431080 -0.992599 Vib (Bot) 6 0.369958D+00 -0.431848 -0.994366 Vib (Bot) 7 0.334275D+00 -0.475896 -1.095791 Vib (V=0) 0.465350D+01 0.667780 1.537620 Vib (V=0) 1 0.189651D+01 0.277955 0.640014 Vib (V=0) 2 0.118803D+01 0.074826 0.172293 Vib (V=0) 3 0.117438D+01 0.069810 0.160744 Vib (V=0) 4 0.113450D+01 0.054805 0.126193 Vib (V=0) 5 0.112238D+01 0.050139 0.115449 Vib (V=0) 6 0.112199D+01 0.049988 0.115102 Vib (V=0) 7 0.110145D+01 0.041964 0.096626 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134365 11.822312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010847 0.000012881 0.000009686 2 6 -0.000020150 -0.000008834 -0.000004729 3 6 0.000006789 0.000005672 0.000018455 4 6 -0.000027485 -0.000012921 -0.000007093 5 6 0.000039365 0.000009188 -0.000006146 6 6 -0.000030448 0.000000415 0.000002875 7 1 -0.000005875 -0.000010278 -0.000013529 8 1 0.000028542 0.000007131 0.000004000 9 1 -0.000003625 -0.000007624 -0.000014187 10 1 0.000004401 -0.000008040 0.000001545 11 1 0.000014402 0.000011831 0.000014428 12 1 -0.000002980 0.000008927 -0.000010127 13 1 -0.000007692 -0.000006988 -0.000025225 14 1 0.000011735 -0.000013455 0.000008552 15 1 -0.000002357 0.000011966 -0.000002669 16 1 0.000006226 0.000000129 0.000024164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039365 RMS 0.000013775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018486 RMS 0.000007550 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08740 0.10154 0.13074 0.13197 Eigenvalues --- 0.14246 0.16302 0.22100 0.38560 0.38608 Eigenvalues --- 0.38960 0.39089 0.39276 0.39610 0.39768 Eigenvalues --- 0.39804 0.39883 0.40185 0.40265 0.48019 Eigenvalues --- 0.48503 0.57776 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 -0.55520 0.55515 0.14998 0.14998 -0.14997 R1 D21 D6 D41 D34 1 -0.14996 0.11760 0.11748 -0.11745 -0.11734 Angle between quadratic step and forces= 56.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060586 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00002 0.00000 0.00001 0.00001 2.61055 R2 4.04410 0.00001 0.00000 -0.00012 -0.00012 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61059 -0.00001 0.00000 -0.00004 -0.00004 2.61055 R6 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R7 4.04407 0.00000 0.00000 -0.00009 -0.00009 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61055 -0.00001 0.00000 0.00000 0.00000 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61055 -0.00001 0.00000 0.00000 0.00000 2.61055 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A2 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A3 2.07461 -0.00001 0.00000 -0.00023 -0.00023 2.07439 A4 1.76384 0.00001 0.00000 0.00022 0.00022 1.76406 A5 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A6 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A7 2.12405 0.00001 0.00000 -0.00026 -0.00026 2.12379 A8 2.04979 0.00000 0.00000 0.00011 0.00011 2.04989 A9 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A10 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A11 2.08788 0.00000 0.00000 0.00022 0.00022 2.08810 A12 2.07468 0.00000 0.00000 -0.00029 -0.00029 2.07439 A13 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A14 1.59507 0.00000 0.00000 0.00006 0.00006 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A17 1.59528 0.00000 0.00000 -0.00015 -0.00015 1.59512 A18 1.76366 0.00001 0.00000 0.00040 0.00040 1.76406 A19 2.07417 0.00000 0.00000 0.00021 0.00021 2.07439 A20 2.08844 -0.00001 0.00000 -0.00034 -0.00034 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12348 0.00001 0.00000 0.00031 0.00031 2.12379 A23 2.05008 0.00000 0.00000 -0.00019 -0.00019 2.04989 A24 2.05012 -0.00001 0.00000 -0.00022 -0.00022 2.04989 A25 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A26 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A27 1.76379 0.00002 0.00000 0.00027 0.00027 1.76406 A28 2.07428 0.00000 0.00000 0.00010 0.00010 2.07439 A29 2.08829 -0.00001 0.00000 -0.00019 -0.00019 2.08810 A30 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 D1 1.13021 0.00000 0.00000 -0.00006 -0.00006 1.13015 D2 -1.63808 0.00000 0.00000 0.00007 0.00007 -1.63801 D3 3.07164 0.00001 0.00000 0.00030 0.00030 3.07194 D4 0.30336 0.00001 0.00000 0.00043 0.00043 0.30379 D5 -0.60095 0.00000 0.00000 -0.00005 -0.00005 -0.60100 D6 2.91396 0.00000 0.00000 0.00008 0.00008 2.91404 D7 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D8 -2.09694 0.00000 0.00000 0.00025 0.00025 -2.09669 D9 2.17043 0.00000 0.00000 0.00027 0.00027 2.17070 D10 -2.17086 0.00000 0.00000 0.00016 0.00016 -2.17070 D11 2.01576 0.00000 0.00000 0.00003 0.00003 2.01580 D12 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D13 2.09653 -0.00001 0.00000 0.00016 0.00016 2.09669 D14 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 D15 -2.01585 -0.00001 0.00000 0.00005 0.00005 -2.01580 D16 -1.12945 0.00000 0.00000 -0.00070 -0.00070 -1.13015 D17 -3.07106 -0.00001 0.00000 -0.00088 -0.00088 -3.07194 D18 0.60174 0.00000 0.00000 -0.00074 -0.00074 0.60100 D19 1.63883 0.00000 0.00000 -0.00083 -0.00083 1.63801 D20 -0.30278 -0.00002 0.00000 -0.00101 -0.00101 -0.30379 D21 -2.91317 -0.00001 0.00000 -0.00087 -0.00087 -2.91404 D22 -0.00123 0.00001 0.00000 0.00123 0.00123 0.00000 D23 2.09527 0.00001 0.00000 0.00142 0.00142 2.09669 D24 -2.17211 0.00001 0.00000 0.00141 0.00141 -2.17070 D25 2.16921 0.00001 0.00000 0.00149 0.00149 2.17070 D26 -2.01748 0.00001 0.00000 0.00169 0.00169 -2.01580 D27 -0.00167 0.00001 0.00000 0.00167 0.00167 0.00000 D28 -2.09821 0.00001 0.00000 0.00152 0.00152 -2.09669 D29 -0.00171 0.00001 0.00000 0.00171 0.00171 0.00000 D30 2.01410 0.00001 0.00000 0.00170 0.00170 2.01580 D31 1.13098 -0.00001 0.00000 -0.00083 -0.00083 1.13015 D32 -1.63755 0.00000 0.00000 -0.00045 -0.00045 -1.63801 D33 -0.60023 -0.00001 0.00000 -0.00076 -0.00076 -0.60100 D34 2.91442 0.00000 0.00000 -0.00039 -0.00039 2.91404 D35 3.07238 0.00001 0.00000 -0.00044 -0.00044 3.07194 D36 0.30385 0.00001 0.00000 -0.00006 -0.00006 0.30379 D37 -1.13022 0.00001 0.00000 0.00007 0.00007 -1.13015 D38 0.60082 0.00000 0.00000 0.00018 0.00018 0.60100 D39 -3.07178 -0.00001 0.00000 -0.00017 -0.00017 -3.07194 D40 1.63830 0.00000 0.00000 -0.00030 -0.00030 1.63801 D41 -2.91385 0.00000 0.00000 -0.00019 -0.00019 -2.91404 D42 -0.30325 -0.00001 0.00000 -0.00054 -0.00054 -0.30379 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.079583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|CYK13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-3.2597178498,-3.2428909071,0.5537082211|C,-4. 1371349088,-2.1844099002,0.419072877|C,-3.8036830976,-1.051855807,-0.2 982655787|C,-2.1841728771,-0.2145215287,0.8223568773|C,-2.0347051695,- 1.0959656053,1.8754977878|C,-1.641206936,-2.4049719939,1.6753641498|H, -3.5274996791,-4.0792819937,1.1718295605|H,-4.9232776625,-2.0957726543 ,1.148973437|H,-2.5525553919,-0.8677542599,2.7911049453|H,-0.94663708, -2.6223582994,0.8852334577|H,-1.5974283685,-3.0800127283,2.5094592439| H,-2.6046075559,-3.4806722666,-0.2637754233|H,-4.4849324943,-0.2221617 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 17:03:10 2015.