Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7144. 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 12-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\react_numbering_QST2_Proper.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 -1.74694 1.93277 -1.46295 C -0.81151 1.00692 -1.46539 C -0.67788 -0.08525 -0.4329 C 0.41182 0.26109 0.6184 C 1.04856 1.5981 0.32913 C 0.74196 2.72381 0.93824 H -1.78921 2.69765 -2.21481 H -0.06083 1.00938 -2.23757 H 1.79285 1.59853 -0.44922 H 0.0051 2.7629 1.71951 H 1.21602 3.6528 0.68451 H -2.51265 1.96269 -0.70951 H -0.40394 -1.01898 -0.91408 H -1.6272 -0.23867 0.06907 H -0.03173 0.26841 1.60831 H 1.16519 -0.52026 0.59975 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41182 0.26109 0.6184 C 1.04856 1.5981 0.32913 C 0.74196 2.72381 0.93824 C -1.74694 1.93277 -1.46295 C -0.81151 1.00692 -1.46539 C -0.67788 -0.08525 -0.4329 H 1.16519 -0.52026 0.59975 H 1.79285 1.59853 -0.44922 H -0.06083 1.00938 -2.23757 H -1.6272 -0.23867 0.06907 H -0.40394 -1.01898 -0.91408 H -0.03173 0.26841 1.60831 H 1.21602 3.6528 0.68451 H 0.0051 2.7629 1.71951 H -2.51265 1.96269 -0.70951 H -1.78921 2.69765 -2.21481 Iteration 1 RMS(Cart)= 0.09826357 RMS(Int)= 0.65285688 Iteration 2 RMS(Cart)= 0.05928613 RMS(Int)= 0.64223053 Iteration 3 RMS(Cart)= 0.05473849 RMS(Int)= 0.63641104 Iteration 4 RMS(Cart)= 0.05022027 RMS(Int)= 0.63470279 Iteration 5 RMS(Cart)= 0.04373477 RMS(Int)= 0.63652491 Iteration 6 RMS(Cart)= 0.03903567 RMS(Int)= 0.64021575 Iteration 7 RMS(Cart)= 0.03640993 RMS(Int)= 0.64327931 Iteration 8 RMS(Cart)= 0.02246111 RMS(Int)= 0.64589490 Iteration 9 RMS(Cart)= 0.00200024 RMS(Int)= 0.64695821 Iteration 10 RMS(Cart)= 0.00068627 RMS(Int)= 0.64734979 Iteration 11 RMS(Cart)= 0.00026611 RMS(Int)= 0.64749321 Iteration 12 RMS(Cart)= 0.00010607 RMS(Int)= 0.64754596 Iteration 13 RMS(Cart)= 0.00004416 RMS(Int)= 0.64756548 Iteration 14 RMS(Cart)= 0.00001924 RMS(Int)= 0.64757276 Iteration 15 RMS(Cart)= 0.00000872 RMS(Int)= 0.64757551 Iteration 16 RMS(Cart)= 0.00000407 RMS(Int)= 0.64757656 Iteration 17 RMS(Cart)= 0.00000194 RMS(Int)= 0.64757697 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.64757713 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.64757720 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.64757723 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.64757724 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64757724 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64757724 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64757725 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64757725 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64757725 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64757725 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6693 0.1821 0.1822 1.0003 2 6.7042 4.8501 -1.8844 -1.8541 0.9839 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6689 -0.1821 -0.1825 1.0022 6 2.0351 2.0351 0.0000 0.0000 7 2.9353 4.7894 1.8844 1.8541 0.9839 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6689 -0.1821 -0.1825 1.0022 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6693 0.1821 0.1822 1.0003 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.2233 1.5727 0.3599 0.3494 0.9706 18 2.1270 2.0723 -0.1038 -0.0547 0.5269 19 2.1262 2.1106 -0.1034 -0.0157 0.1513 20 1.9207 1.8086 -0.0149 -0.1122 7.5452 21 1.5899 1.7356 0.1598 0.1457 0.9117 22 2.0300 2.0094 -0.0750 -0.0206 0.2742 23 2.1783 2.1779 0.0000 -0.0004 24 2.0888 2.0533 -0.0364 -0.0355 0.9744 25 2.0159 2.0519 0.0364 0.0360 0.9876 26 1.9432 1.5841 -0.3599 -0.3591 0.9978 27 1.9195 2.0473 0.1038 0.1278 1.2318 28 1.9193 2.0879 0.1034 0.1685 1.6292 29 1.8910 1.9925 0.0149 0.1015 6.8281 30 1.9095 1.7313 -0.1598 -0.1782 1.1154 31 1.8800 1.9545 0.0750 0.0745 0.9935 32 1.9432 1.5841 -0.3599 -0.3591 0.9978 33 1.9095 1.7313 -0.1598 -0.1782 1.1154 34 1.8910 1.9925 0.0149 0.1015 6.8281 35 1.9193 2.0879 0.1034 0.1685 1.6292 36 1.9195 2.0473 0.1038 0.1278 1.2318 37 1.8800 1.9545 0.0750 0.0745 0.9935 38 2.1783 2.1779 0.0000 -0.0004 39 2.0159 2.0519 0.0364 0.0360 0.9876 40 2.0888 2.0533 -0.0364 -0.0355 0.9744 41 1.2233 1.5727 0.3599 0.3494 0.9706 42 1.5899 1.7356 0.1598 0.1457 0.9117 43 1.9207 1.8086 -0.0149 -0.1122 7.5452 44 2.1262 2.1106 -0.1034 -0.0157 0.1513 45 2.1270 2.0723 -0.1038 -0.0547 0.5269 46 2.0300 2.0094 -0.0750 -0.0206 0.2742 47 1.3494 1.5533 0.1979 0.2039 1.0299 48 -1.7734 -1.5769 0.1976 0.1965 0.9946 49 3.1259 -2.8860 -2.7838 -6.0119 2.1596 50 0.0030 0.2669 0.3575 0.2639 0.7383 51 -0.0192 -0.2111 -0.1775 -0.1919 1.0815 52 3.1412 2.9419 -0.1778 -0.1993 1.1207 53 0.0000 0.0000 0.0000 0.0000 54 -2.1579 -2.1192 0.0164 0.0388 2.3621 55 2.0551 2.0888 0.0289 0.0337 1.1657 56 -2.0551 -2.0888 -0.0289 -0.0337 1.1657 57 2.0702 2.0752 -0.0125 0.0050 -0.4031 58 0.0000 0.0000 0.0000 0.0000 59 2.1579 2.1192 -0.0164 -0.0388 2.3621 60 0.0000 0.0000 0.0000 0.0000 61 -2.0702 -2.0752 0.0125 -0.0050 -0.4031 62 -1.7453 -1.5593 0.1979 0.1861 0.9401 63 2.4417 2.6666 -2.7838 0.2250 -0.0808 64 0.3741 0.2041 -0.1775 -0.1700 0.9577 65 1.3782 1.5709 0.1976 0.1927 0.9754 66 -0.7180 -0.4863 0.3575 0.2316 0.6480 67 -2.7855 -2.9488 -0.1778 -0.1633 0.9184 68 0.0000 0.0000 0.0000 0.0000 69 2.1251 2.0978 0.0164 -0.0273 -1.6648 70 -2.1129 -2.1045 0.0289 0.0085 0.2924 71 2.1129 2.1045 -0.0289 -0.0085 0.2924 72 -2.0451 -2.0809 -0.0125 -0.0358 2.8587 73 0.0000 0.0000 0.0000 0.0000 74 -2.1251 -2.0978 -0.0164 0.0273 -1.6648 75 0.0000 0.0000 0.0000 0.0000 76 2.0451 2.0809 0.0125 0.0358 2.8587 77 1.7453 1.5593 -0.1979 -0.1861 0.9401 78 -1.3782 -1.5709 -0.1976 -0.1927 0.9754 79 -0.3741 -0.2041 0.1775 0.1700 0.9577 80 2.7855 2.9488 0.1778 0.1633 0.9184 81 -2.4417 -2.6666 2.7838 -0.2250 -0.0808 82 0.7180 0.4863 -0.3575 -0.2316 0.6480 83 -1.3494 -1.5533 -0.1979 -0.2039 1.0299 84 0.0192 0.2111 0.1775 0.1919 1.0815 85 -3.1259 2.8860 2.7838 6.0119 2.1596 86 1.7734 1.5769 -0.1976 -0.1965 0.9946 87 -3.1412 -2.9419 0.1778 0.1993 1.1207 88 -0.0030 -0.2669 -0.3575 -0.2639 0.7383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.5665 3.5477 1.5533 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4123 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.5344 1.5533 3.5477 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4123 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 90.1091 70.0917 111.3381 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.7355 121.8683 109.9765 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.9263 121.8232 109.9695 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.6228 110.0497 108.3461 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.4433 91.0964 109.4079 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1305 116.3083 107.7164 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.7869 124.8095 124.8095 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6447 119.6793 115.5032 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5654 115.5032 119.6793 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.7607 111.3381 70.0917 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.3005 109.9765 121.8683 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.6254 109.9695 121.8232 estimate D2E/DX2 ! ! A13 A(4,3,13) 114.1622 108.3461 110.0497 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.196 109.4079 91.0964 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.9843 107.7164 116.3083 estimate D2E/DX2 ! ! A16 A(3,4,5) 90.7607 111.3381 70.0917 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.196 109.4079 91.0964 estimate D2E/DX2 ! ! A18 A(3,4,16) 114.1622 108.3461 110.0497 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.6254 109.9695 121.8232 estimate D2E/DX2 ! ! A20 A(5,4,16) 117.3005 109.9765 121.8683 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.9843 107.7164 116.3083 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.7869 124.8095 124.8095 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5654 115.5032 119.6793 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6447 119.6793 115.5032 estimate D2E/DX2 ! ! A25 A(1,6,5) 90.1091 70.0917 111.3381 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.4433 91.0964 109.4079 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.6228 110.0497 108.3461 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.9263 121.8232 109.9695 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.7355 121.8683 109.9765 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1305 116.3083 107.7164 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 88.9979 77.3176 100.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -90.349 -101.6085 -78.9663 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -165.3585 179.1001 -139.8968 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 15.2946 0.174 41.1369 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -12.0952 -1.0986 -21.4342 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 168.5579 179.9753 159.5996 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.4204 -123.641 -121.7608 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.6793 117.7478 121.0618 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.6793 -117.7478 -121.0618 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 118.9002 118.6112 117.1774 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.4204 123.641 121.7608 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -118.9002 -118.6112 -117.1774 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -89.3386 -100.0 -77.3176 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 152.7877 139.8968 -179.1001 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 11.6965 21.4342 1.0986 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 90.0087 78.9663 101.6085 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.865 -41.1369 -0.174 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -168.9561 -159.5996 -179.9753 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1959 121.7608 123.641 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.5773 -121.0618 -117.7478 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.5773 121.0618 117.7478 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -119.2269 -117.1774 -118.6112 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1959 -121.7608 -123.641 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 119.2269 117.1774 118.6112 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 89.3386 100.0 77.3176 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -90.0087 -78.9663 -101.6085 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -11.6965 -21.4342 -1.0986 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.9561 159.5996 179.9753 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -152.7877 -139.8968 179.1001 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.865 41.1369 0.174 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -88.9979 -77.3176 -100.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 12.0952 1.0986 21.4342 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 165.3585 -179.1001 139.8968 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 90.349 101.6085 78.9663 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -168.5579 -179.9753 -159.5996 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -15.2946 -0.174 -41.1369 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 -1.441029 2.147312 -1.125910 2 6 0 -0.769920 0.941732 -1.428344 3 6 0 -0.987413 -0.288600 -0.769883 4 6 0 0.790623 0.276511 0.945492 5 6 0 1.034426 1.515204 0.312414 6 6 0 0.359543 2.719585 0.611208 7 1 0 -1.383880 2.963757 -1.829756 8 1 0 -0.031061 0.964038 -2.211531 9 1 0 1.782773 1.540526 -0.461620 10 1 0 -0.262366 2.803939 1.489778 11 1 0 0.773428 3.649410 0.251525 12 1 0 -2.311498 2.152667 -0.487140 13 1 0 -0.791056 -1.190870 -1.328989 14 1 0 -1.835014 -0.398329 -0.110108 15 1 0 0.185129 0.243730 1.838842 16 1 0 1.606943 -0.428718 0.984501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412543 0.000000 3 C 2.503235 1.412299 0.000000 4 C 3.573636 2.917689 2.534418 0.000000 5 C 2.931931 2.571920 2.917689 1.412299 0.000000 6 C 2.566542 2.931931 3.573636 2.503235 1.412543 7 H 1.079466 2.150968 3.443594 4.433030 3.540537 8 H 2.136989 1.076937 2.135898 3.333865 2.794521 9 H 3.346995 2.794521 3.333865 2.135898 1.076937 10 H 2.943166 3.498694 3.898148 2.791582 2.174556 11 H 3.009559 3.540537 4.433030 3.443594 2.150968 12 H 1.079709 2.174556 2.791582 3.898148 3.498694 13 H 3.406929 2.135020 1.079466 3.134993 3.653687 14 H 2.769000 2.160540 1.079709 2.909239 3.474741 15 H 3.880434 3.474741 2.909239 1.079709 2.160540 16 H 4.514410 3.653687 3.134993 1.079466 2.135020 6 7 8 9 10 6 C 0.000000 7 H 3.009559 0.000000 8 H 3.346995 2.444330 0.000000 9 H 2.136989 3.731632 2.585444 0.000000 10 H 1.079709 3.507512 4.139858 3.096249 0.000000 11 H 1.079466 3.075033 3.731632 2.444330 1.822350 12 H 2.943166 1.822350 3.096249 4.139858 2.920839 13 H 4.514410 4.226480 2.449511 3.851941 4.917668 14 H 3.880434 3.803200 3.086466 4.119600 3.909908 15 H 2.769000 4.828969 4.119600 3.086466 2.622359 16 H 3.406929 5.326720 3.851941 2.449511 3.768248 11 12 13 14 15 11 H 0.000000 12 H 3.507512 0.000000 13 H 5.326720 3.768248 0.000000 14 H 4.828969 2.622359 1.789872 0.000000 15 H 3.803200 3.909908 3.611947 2.879518 0.000000 16 H 4.226480 4.917668 3.418115 3.611947 1.789872 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400638 1.199608 1.283271 2 6 0 -0.400638 -0.212932 1.285960 3 6 0 0.759078 -1.018722 1.267209 4 6 0 0.759078 -1.018722 -1.267209 5 6 0 -0.400638 -0.212932 -1.285960 6 6 0 -0.400638 1.199608 -1.283271 7 1 0 -1.312105 1.719065 1.537517 8 1 0 -1.354616 -0.712605 1.292722 9 1 0 -1.354616 -0.712605 -1.292722 10 1 0 0.508262 1.754848 -1.460420 11 1 0 -1.312105 1.719065 -1.537517 12 1 0 0.508262 1.754848 1.460420 13 1 0 0.686689 -2.000953 1.709058 14 1 0 1.724956 -0.568081 1.439759 15 1 0 1.724956 -0.568081 -1.439759 16 1 0 0.686689 -2.000953 -1.709058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2609624 3.1832714 2.1027300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 218.8937695788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.549219392 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0041 ********************************************************************** 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 -- -11.17630 -11.17588 -11.17540 -11.17517 -11.16854 Alpha occ. eigenvalues -- -11.16735 -1.06612 -1.03190 -0.91703 -0.88763 Alpha occ. eigenvalues -- -0.76293 -0.73704 -0.64479 -0.62489 -0.59446 Alpha occ. eigenvalues -- -0.57664 -0.52855 -0.51114 -0.50540 -0.48639 Alpha occ. eigenvalues -- -0.46731 -0.29864 -0.26133 Alpha virt. eigenvalues -- 0.09063 0.15239 0.27294 0.29429 0.29935 Alpha virt. eigenvalues -- 0.32283 0.32375 0.35149 0.36017 0.36449 Alpha virt. eigenvalues -- 0.37035 0.39603 0.42003 0.50111 0.55905 Alpha virt. eigenvalues -- 0.56170 0.61036 0.81956 0.86625 0.97331 Alpha virt. eigenvalues -- 0.97453 1.00346 1.00784 1.02188 1.02948 Alpha virt. eigenvalues -- 1.04741 1.05888 1.11984 1.14117 1.16965 Alpha virt. eigenvalues -- 1.23886 1.25925 1.26643 1.28274 1.31569 Alpha virt. eigenvalues -- 1.35388 1.35724 1.36263 1.36450 1.39141 Alpha virt. eigenvalues -- 1.43576 1.44763 1.46805 1.59298 1.69132 Alpha virt. eigenvalues -- 1.77111 1.85617 1.95288 2.02498 2.33584 Alpha virt. eigenvalues -- 2.66195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244730 0.459172 -0.082436 -0.005366 -0.020389 0.058828 2 C 0.459172 5.319082 0.430206 -0.021059 -0.114870 -0.020389 3 C -0.082436 0.430206 5.240115 0.092165 -0.021059 -0.005366 4 C -0.005366 -0.021059 0.092165 5.240115 0.430206 -0.082436 5 C -0.020389 -0.114870 -0.021059 0.430206 5.319082 0.459172 6 C 0.058828 -0.020389 -0.005366 -0.082436 0.459172 5.244730 7 H 0.388015 -0.047542 0.002334 -0.000008 0.000222 -0.000395 8 H -0.040689 0.401648 -0.040362 0.000107 -0.000185 0.000452 9 H 0.000452 -0.000185 0.000107 -0.040362 0.401648 -0.040689 10 H -0.001600 0.000115 0.000033 0.000037 -0.047534 0.391277 11 H -0.000395 0.000222 -0.000008 0.002334 -0.047542 0.388015 12 H 0.391277 -0.047534 0.000037 0.000033 0.000115 -0.001600 13 H 0.002527 -0.049302 0.387500 -0.001098 0.000076 0.000008 14 H -0.000237 -0.050711 0.390699 -0.002721 0.000204 0.000108 15 H 0.000108 0.000204 -0.002721 0.390699 -0.050711 -0.000237 16 H 0.000008 0.000076 -0.001098 0.387500 -0.049302 0.002527 7 8 9 10 11 12 1 C 0.388015 -0.040689 0.000452 -0.001600 -0.000395 0.391277 2 C -0.047542 0.401648 -0.000185 0.000115 0.000222 -0.047534 3 C 0.002334 -0.040362 0.000107 0.000033 -0.000008 0.000037 4 C -0.000008 0.000107 -0.040362 0.000037 0.002334 0.000033 5 C 0.000222 -0.000185 0.401648 -0.047534 -0.047542 0.000115 6 C -0.000395 0.000452 -0.040689 0.391277 0.388015 -0.001600 7 H 0.475320 -0.001493 -0.000008 -0.000035 0.000076 -0.025320 8 H -0.001493 0.459896 0.000695 0.000011 -0.000008 0.001876 9 H -0.000008 0.000695 0.459896 0.001876 -0.001493 0.000011 10 H -0.000035 0.000011 0.001876 0.471553 -0.025320 0.000187 11 H 0.000076 -0.000008 -0.001493 -0.025320 0.475320 -0.000035 12 H -0.025320 0.001876 0.000011 0.000187 -0.000035 0.471553 13 H -0.000059 -0.002169 -0.000002 0.000000 0.000000 -0.000008 14 H 0.000013 0.002114 0.000011 0.000010 0.000000 0.001493 15 H 0.000000 0.000011 0.002114 0.001493 0.000013 0.000010 16 H 0.000000 -0.000002 -0.002169 -0.000008 -0.000059 0.000000 13 14 15 16 1 C 0.002527 -0.000237 0.000108 0.000008 2 C -0.049302 -0.050711 0.000204 0.000076 3 C 0.387500 0.390699 -0.002721 -0.001098 4 C -0.001098 -0.002721 0.390699 0.387500 5 C 0.000076 0.000204 -0.050711 -0.049302 6 C 0.000008 0.000108 -0.000237 0.002527 7 H -0.000059 0.000013 0.000000 0.000000 8 H -0.002169 0.002114 0.000011 -0.000002 9 H -0.000002 0.000011 0.002114 -0.002169 10 H 0.000000 0.000010 0.001493 -0.000008 11 H 0.000000 0.000000 0.000013 -0.000059 12 H -0.000008 0.001493 0.000010 0.000000 13 H 0.487216 -0.029772 -0.000016 0.000018 14 H -0.029772 0.485271 0.000211 -0.000016 15 H -0.000016 0.000211 0.485271 -0.029772 16 H 0.000018 -0.000016 -0.029772 0.487216 Mulliken charges: 1 1 C -0.394005 2 C -0.259134 3 C -0.390147 4 C -0.390147 5 C -0.259134 6 C -0.394005 7 H 0.208879 8 H 0.218098 9 H 0.218098 10 H 0.207904 11 H 0.208879 12 H 0.207904 13 H 0.205082 14 H 0.203322 15 H 0.203322 16 H 0.205082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022778 2 C -0.041036 3 C 0.018258 4 C 0.018258 5 C -0.041036 6 C 0.022778 Electronic spatial extent (au): = 651.1533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1412 Y= 0.1844 Z= 0.0000 Tot= 0.2323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1786 YY= -36.9165 ZZ= -41.4501 XY= 0.4577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0031 YY= 1.2652 ZZ= -3.2683 XY= 0.4577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8676 YYY= 0.7908 ZZZ= 0.0000 XYY= -0.8448 XXY= 1.5294 XXZ= 0.0000 XZZ= 1.9262 YZZ= -1.1651 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2178 YYYY= -284.0361 ZZZZ= -498.7653 XXXY= 49.7447 XXXZ= 0.0000 YYYX= 49.1638 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.5511 XXZZ= -93.2580 YYZZ= -108.8392 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.8576 N-N= 2.188937695788D+02 E-N=-9.756082346206D+02 KE= 2.306039460888D+02 Symmetry A' KE= 1.153484957463D+02 Symmetry A" KE= 1.152554503425D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025092110 -0.037465244 -0.009026674 2 6 -0.058566569 0.005137598 0.000897494 3 6 0.003417216 0.028195638 -0.011311857 4 6 0.001974752 0.027737182 -0.012703486 5 6 -0.003375551 0.022678869 0.054143494 6 6 0.020686075 -0.038865607 -0.013277433 7 1 0.006943926 0.000189192 0.008081739 8 1 -0.000777348 0.000464942 0.002241758 9 1 -0.002286550 -0.000014725 0.000785742 10 1 -0.001730159 -0.004573393 -0.007142571 11 1 -0.007625592 -0.004441415 -0.005974328 12 1 0.008186859 -0.001421484 0.002424957 13 1 0.015984523 0.001122524 0.009772809 14 1 0.006464236 0.005920571 0.003427026 15 1 -0.005005756 0.002275082 -0.007638745 16 1 -0.009382173 -0.006939732 -0.014699925 ------------------------------------------------------------------- Cartesian Forces: Max 0.058566569 RMS 0.017250373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051821247 RMS 0.010905993 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 --- 0.00635 0.01744 0.01925 0.01925 0.03330 Eigenvalues --- 0.03396 0.03517 0.05038 0.05076 0.05251 Eigenvalues --- 0.05795 0.06154 0.06183 0.06367 0.06722 Eigenvalues --- 0.06780 0.07593 0.07865 0.07939 0.08146 Eigenvalues --- 0.08482 0.09846 0.11018 0.12978 0.15993 Eigenvalues --- 0.15999 0.17852 0.21999 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.39655 0.41505 Eigenvalues --- 0.43078 0.436231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D30 1 0.22496 0.22298 0.21956 0.21956 0.21882 D26 D12 D27 D23 D28 1 0.21882 0.21613 0.21268 0.20958 0.20958 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05915 -0.05915 0.00627 0.05076 2 R2 -0.61394 0.61394 0.00000 0.01744 3 R3 0.00374 -0.00374 0.00055 0.01925 4 R4 0.00310 -0.00310 0.00000 0.01925 5 R5 -0.05913 0.05913 -0.00333 0.03330 6 R6 0.00000 0.00000 0.00000 0.03396 7 R7 0.61394 -0.61394 -0.01270 0.03517 8 R8 -0.00374 0.00374 0.00000 0.05038 9 R9 -0.00310 0.00310 0.00000 0.00635 10 R10 -0.05913 0.05913 0.00153 0.05251 11 R11 -0.00310 0.00310 0.00000 0.05795 12 R12 -0.00374 0.00374 0.00000 0.06154 13 R13 0.05915 -0.05915 -0.01299 0.06183 14 R14 0.00000 0.00000 0.00340 0.06367 15 R15 0.00310 -0.00310 0.00000 0.06722 16 R16 0.00374 -0.00374 0.00027 0.06780 17 A1 0.11492 -0.11492 0.00000 0.07593 18 A2 -0.02393 0.02393 -0.00014 0.07865 19 A3 -0.02968 0.02968 0.00000 0.07939 20 A4 -0.00640 0.00640 0.01125 0.08146 21 A5 0.04642 -0.04642 -0.00990 0.08482 22 A6 -0.01723 0.01723 0.00000 0.09846 23 A7 0.00006 -0.00006 -0.00866 0.11018 24 A8 -0.01180 0.01180 0.00000 0.12978 25 A9 0.01175 -0.01175 0.00034 0.15993 26 A10 -0.11477 0.11477 0.00000 0.15999 27 A11 0.04097 -0.04097 0.00000 0.17852 28 A12 0.03484 -0.03484 -0.00086 0.21999 29 A13 0.00528 -0.00528 0.00086 0.36028 30 A14 -0.04861 0.04861 0.00000 0.36029 31 A15 0.02727 -0.02727 -0.00438 0.36029 32 A16 -0.11477 0.11477 0.00000 0.36029 33 A17 -0.04861 0.04861 0.00081 0.36057 34 A18 0.00528 -0.00528 0.00000 0.36059 35 A19 0.03484 -0.03484 -0.00393 0.36059 36 A20 0.04097 -0.04097 0.00000 0.36059 37 A21 0.02727 -0.02727 0.00000 0.36367 38 A22 0.00006 -0.00006 -0.00152 0.36367 39 A23 0.01175 -0.01175 0.00000 0.39655 40 A24 -0.01180 0.01180 0.00000 0.41505 41 A25 0.11492 -0.11492 -0.01017 0.43078 42 A26 0.04642 -0.04642 -0.04254 0.43623 43 A27 -0.00640 0.00640 0.000001000.00000 44 A28 -0.02968 0.02968 0.000001000.00000 45 A29 -0.02393 0.02393 0.000001000.00000 46 A30 -0.01723 0.01723 0.000001000.00000 47 D1 0.05991 -0.05991 0.000001000.00000 48 D2 0.05962 -0.05962 0.000001000.00000 49 D3 0.11432 -0.11432 0.000001000.00000 50 D4 0.11403 -0.11403 0.000001000.00000 51 D5 -0.06115 0.06115 0.000001000.00000 52 D6 -0.06143 0.06143 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00289 -0.00289 0.000001000.00000 55 D9 0.00644 -0.00644 0.000001000.00000 56 D10 -0.00644 0.00644 0.000001000.00000 57 D11 -0.00354 0.00354 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00289 0.00289 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00354 -0.00354 0.000001000.00000 62 D16 0.06020 -0.06020 0.000001000.00000 63 D17 0.11008 -0.11008 0.000001000.00000 64 D18 -0.05850 0.05850 0.000001000.00000 65 D19 0.06034 -0.06034 0.000001000.00000 66 D20 0.11023 -0.11023 0.000001000.00000 67 D21 -0.05836 0.05836 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00779 -0.00779 0.000001000.00000 70 D24 0.01288 -0.01288 0.000001000.00000 71 D25 -0.01288 0.01288 0.000001000.00000 72 D26 -0.00509 0.00509 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00779 0.00779 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00509 -0.00509 0.000001000.00000 77 D31 -0.06020 0.06020 0.000001000.00000 78 D32 -0.06034 0.06034 0.000001000.00000 79 D33 0.05850 -0.05850 0.000001000.00000 80 D34 0.05836 -0.05836 0.000001000.00000 81 D35 -0.11008 0.11008 0.000001000.00000 82 D36 -0.11023 0.11023 0.000001000.00000 83 D37 -0.05991 0.05991 0.000001000.00000 84 D38 0.06115 -0.06115 0.000001000.00000 85 D39 -0.11432 0.11432 0.000001000.00000 86 D40 -0.05962 0.05962 0.000001000.00000 87 D41 0.06143 -0.06143 0.000001000.00000 88 D42 -0.11403 0.11403 0.000001000.00000 RFO step: Lambda0=5.151818140D-02 Lambda=-1.33129498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.040 Iteration 1 RMS(Cart)= 0.03385182 RMS(Int)= 0.00064059 Iteration 2 RMS(Cart)= 0.00084319 RMS(Int)= 0.00024376 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024376 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66932 -0.05182 0.00000 0.01707 0.01708 2.68640 R2 4.85006 -0.00015 0.00000 -0.20258 -0.20255 4.64751 R3 2.03990 -0.00476 0.00000 0.00097 0.00097 2.04087 R4 2.04035 -0.00517 0.00000 0.00074 0.00074 2.04110 R5 2.66886 -0.03393 0.00000 -0.02087 -0.02087 2.64799 R6 2.03512 -0.00215 0.00000 -0.00011 -0.00011 2.03500 R7 4.78936 -0.00947 0.00000 0.19849 0.19846 4.98781 R8 2.03990 -0.00309 0.00000 -0.00139 -0.00139 2.03851 R9 2.04035 -0.00358 0.00000 -0.00121 -0.00121 2.03915 R10 2.66886 -0.03393 0.00000 -0.02087 -0.02087 2.64799 R11 2.04035 -0.00358 0.00000 -0.00121 -0.00121 2.03915 R12 2.03990 -0.00309 0.00000 -0.00139 -0.00139 2.03851 R13 2.66932 -0.05182 0.00000 0.01707 0.01708 2.68640 R14 2.03512 -0.00215 0.00000 -0.00011 -0.00011 2.03500 R15 2.04035 -0.00517 0.00000 0.00074 0.00074 2.04110 R16 2.03990 -0.00476 0.00000 0.00097 0.00097 2.04087 A1 1.57270 0.00498 0.00000 0.03930 0.03934 1.61204 A2 2.07232 0.00137 0.00000 -0.00747 -0.00786 2.06446 A3 2.11056 -0.00166 0.00000 -0.01006 -0.01086 2.09970 A4 1.80856 -0.00276 0.00000 -0.00322 -0.00315 1.80541 A5 1.73561 -0.00919 0.00000 0.01360 0.01378 1.74939 A6 2.00941 0.00326 0.00000 -0.00522 -0.00551 2.00389 A7 2.17794 -0.00086 0.00000 -0.00003 -0.00003 2.17791 A8 2.05329 0.00009 0.00000 -0.00389 -0.00389 2.04939 A9 2.05190 0.00067 0.00000 0.00389 0.00389 2.05579 A10 1.58407 0.00686 0.00000 -0.03572 -0.03571 1.54837 A11 2.04728 0.00257 0.00000 0.01406 0.01362 2.06090 A12 2.08786 -0.00227 0.00000 0.01120 0.01035 2.09821 A13 1.99251 -0.00918 0.00000 -0.00085 -0.00068 1.99183 A14 1.73130 -0.00939 0.00000 -0.01759 -0.01740 1.71390 A15 1.95449 0.00655 0.00000 0.00993 0.00953 1.96402 A16 1.58407 0.00686 0.00000 -0.03572 -0.03571 1.54837 A17 1.73130 -0.00939 0.00000 -0.01759 -0.01740 1.71390 A18 1.99251 -0.00918 0.00000 -0.00085 -0.00068 1.99183 A19 2.08786 -0.00227 0.00000 0.01120 0.01035 2.09821 A20 2.04728 0.00257 0.00000 0.01406 0.01362 2.06090 A21 1.95449 0.00655 0.00000 0.00993 0.00953 1.96402 A22 2.17794 -0.00086 0.00000 -0.00003 -0.00003 2.17791 A23 2.05190 0.00067 0.00000 0.00389 0.00389 2.05579 A24 2.05329 0.00009 0.00000 -0.00389 -0.00389 2.04939 A25 1.57270 0.00498 0.00000 0.03930 0.03934 1.61204 A26 1.73561 -0.00919 0.00000 0.01360 0.01378 1.74939 A27 1.80856 -0.00276 0.00000 -0.00322 -0.00315 1.80541 A28 2.11056 -0.00166 0.00000 -0.01006 -0.01086 2.09970 A29 2.07232 0.00137 0.00000 -0.00747 -0.00786 2.06446 A30 2.00941 0.00326 0.00000 -0.00522 -0.00551 2.00389 D1 1.55331 -0.01180 0.00000 0.01619 0.01616 1.56946 D2 -1.57689 -0.00169 0.00000 0.01971 0.01967 -1.55722 D3 -2.88605 -0.01192 0.00000 0.03371 0.03361 -2.85244 D4 0.26694 -0.00181 0.00000 0.03723 0.03712 0.30406 D5 -0.21110 -0.00388 0.00000 -0.02255 -0.02237 -0.23347 D6 2.94189 0.00623 0.00000 -0.01903 -0.01886 2.92303 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11919 0.00167 0.00000 0.00113 0.00080 -2.11839 D9 2.08880 0.00243 0.00000 0.00279 0.00269 2.09149 D10 -2.08880 -0.00243 0.00000 -0.00279 -0.00269 -2.09149 D11 2.07520 -0.00076 0.00000 -0.00166 -0.00189 2.07331 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11919 -0.00167 0.00000 -0.00113 -0.00080 2.11839 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07520 0.00076 0.00000 0.00166 0.00189 -2.07331 D16 -1.55925 0.01081 0.00000 0.02304 0.02310 -1.53616 D17 2.66665 0.01668 0.00000 0.04108 0.04127 2.70792 D18 0.20414 0.00365 0.00000 -0.01671 -0.01690 0.18725 D19 1.57095 0.00070 0.00000 0.01948 0.01953 1.59047 D20 -0.48634 0.00657 0.00000 0.03752 0.03770 -0.44864 D21 -2.94884 -0.00646 0.00000 -0.02027 -0.02047 -2.96931 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09781 -0.00200 0.00000 0.00252 0.00282 2.10063 D24 -2.10447 -0.00396 0.00000 0.00322 0.00331 -2.10116 D25 2.10447 0.00396 0.00000 -0.00322 -0.00331 2.10116 D26 -2.08090 0.00195 0.00000 -0.00071 -0.00049 -2.08139 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09781 0.00200 0.00000 -0.00252 -0.00282 -2.10063 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08090 -0.00195 0.00000 0.00071 0.00049 2.08139 D31 1.55925 -0.01081 0.00000 -0.02304 -0.02310 1.53616 D32 -1.57095 -0.00070 0.00000 -0.01948 -0.01953 -1.59047 D33 -0.20414 -0.00365 0.00000 0.01671 0.01690 -0.18725 D34 2.94884 0.00646 0.00000 0.02027 0.02047 2.96931 D35 -2.66665 -0.01668 0.00000 -0.04108 -0.04127 -2.70792 D36 0.48634 -0.00657 0.00000 -0.03752 -0.03770 0.44864 D37 -1.55331 0.01180 0.00000 -0.01619 -0.01616 -1.56946 D38 0.21110 0.00388 0.00000 0.02255 0.02237 0.23347 D39 2.88605 0.01192 0.00000 -0.03371 -0.03361 2.85244 D40 1.57689 0.00169 0.00000 -0.01971 -0.01967 1.55722 D41 -2.94189 -0.00623 0.00000 0.01903 0.01886 -2.92303 D42 -0.26694 0.00181 0.00000 -0.03723 -0.03712 -0.30406 Item Value Threshold Converged? Maximum Force 0.051821 0.000450 NO RMS Force 0.010906 0.000300 NO Maximum Displacement 0.078742 0.001800 NO RMS Displacement 0.034115 0.001200 NO Predicted change in Energy= 3.703435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404826 2.159361 -1.088224 2 6 0 -0.770473 0.933519 -1.428510 3 6 0 -1.023418 -0.296846 -0.807427 4 6 0 0.828295 0.291681 0.979029 5 6 0 1.037145 1.508031 0.315405 6 6 0 0.320550 2.707735 0.576347 7 1 0 -1.345883 2.978143 -1.789993 8 1 0 -0.032563 0.957865 -2.212448 9 1 0 1.785552 1.535713 -0.458406 10 1 0 -0.289633 2.796177 1.463181 11 1 0 0.731760 3.638476 0.214430 12 1 0 -2.284238 2.162235 -0.461131 13 1 0 -0.826013 -1.197989 -1.366564 14 1 0 -1.859285 -0.403256 -0.133338 15 1 0 0.208351 0.253898 1.861432 16 1 0 1.644308 -0.412851 1.016699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421579 0.000000 3 C 2.501454 1.401258 0.000000 4 C 3.570517 2.960448 2.639437 0.000000 5 C 2.890956 2.576584 2.960448 1.401258 0.000000 6 C 2.459356 2.890956 3.570517 2.501454 1.421579 7 H 1.079980 2.154589 3.434381 4.428499 3.503248 8 H 2.142564 1.076877 2.128421 3.372003 2.799464 9 H 3.311211 2.799464 3.372003 2.128421 1.076877 10 H 2.856371 3.473122 3.906519 2.785079 2.176476 11 H 2.906835 3.503248 4.428499 3.434381 2.154589 12 H 1.080101 2.176476 2.785079 3.906519 3.473122 13 H 3.418230 2.133131 1.078731 3.233830 3.690924 14 H 2.772246 2.156374 1.079070 2.990549 3.499100 15 H 3.864402 3.499100 2.990549 1.079070 2.156374 16 H 4.510453 3.690924 3.233830 1.078731 2.133131 6 7 8 9 10 6 C 0.000000 7 H 2.906835 0.000000 8 H 3.311211 2.446385 0.000000 9 H 2.142564 3.695891 2.591547 0.000000 10 H 1.080101 3.425188 4.117733 3.096394 0.000000 11 H 1.079980 2.961478 3.695891 2.446385 1.819914 12 H 2.856371 1.819914 3.096394 4.117733 2.843116 13 H 4.510453 4.229613 2.448017 3.888206 4.924278 14 H 3.864402 3.800256 3.084196 4.141269 3.905003 15 H 2.772246 4.813529 4.141269 3.084196 2.621026 16 H 3.418230 5.321428 3.888206 2.448017 3.773238 11 12 13 14 15 11 H 0.000000 12 H 3.425188 0.000000 13 H 5.321428 3.773238 0.000000 14 H 4.813529 2.621026 1.794463 0.000000 15 H 3.800256 3.905003 3.687525 2.947216 0.000000 16 H 4.229613 4.924278 3.521203 3.687525 1.794463 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200595 1.250109 1.229678 2 6 0 -0.453302 -0.010791 1.288292 3 6 0 0.200595 -1.249724 1.319718 4 6 0 0.200595 -1.249724 -1.319718 5 6 0 -0.453302 -0.010791 -1.288292 6 6 0 0.200595 1.250109 -1.229678 7 1 0 -0.367722 2.133478 1.480739 8 1 0 -1.530153 -0.011129 1.295773 9 1 0 -1.530153 -0.011129 -1.295773 10 1 0 1.260974 1.323579 -1.421558 11 1 0 -0.367722 2.133478 -1.480739 12 1 0 1.260974 1.323579 1.421558 13 1 0 -0.318024 -2.086573 1.760601 14 1 0 1.267592 -1.296921 1.473608 15 1 0 1.267592 -1.296921 -1.473608 16 1 0 -0.318024 -2.086573 -1.760601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2697531 3.1800246 2.1032054 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 218.9954253942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971317 0.000000 0.000000 0.237790 Ang= 27.51 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.552086298 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030316934 -0.019897382 0.006735386 2 6 -0.052590941 -0.017782204 0.003669609 3 6 -0.005943495 0.036607189 -0.027718825 4 6 0.014777968 0.043193058 -0.007727618 5 6 0.001255944 -0.000668137 0.055618847 6 6 0.000302764 -0.029436737 -0.022221039 7 1 0.005726771 -0.000967951 0.007139617 8 1 -0.001060581 0.000162076 0.001795219 9 1 -0.001772160 -0.000064084 0.001108717 10 1 -0.000337059 -0.004374285 -0.006365631 11 1 -0.006387899 -0.004818337 -0.004548113 12 1 0.007408516 -0.001912522 0.001106977 13 1 0.016787221 0.000704142 0.010254526 14 1 0.006902524 0.005485288 0.004298473 15 1 -0.005690307 0.001482929 -0.007850567 16 1 -0.009696198 -0.007713040 -0.015295576 ------------------------------------------------------------------- Cartesian Forces: Max 0.055618847 RMS 0.017359117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046678813 RMS 0.010568244 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 --- -0.07140 0.00634 0.01743 0.01924 0.01925 Eigenvalues --- 0.03326 0.03397 0.03517 0.05053 0.05241 Eigenvalues --- 0.05810 0.06127 0.06144 0.06383 0.06783 Eigenvalues --- 0.06785 0.07473 0.07721 0.07935 0.08271 Eigenvalues --- 0.08429 0.09862 0.11013 0.12989 0.15992 Eigenvalues --- 0.15998 0.17867 0.21975 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36056 0.36058 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.37534 0.39658 Eigenvalues --- 0.41508 0.436171000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D3 1 0.60986 -0.60971 -0.11951 0.11951 0.11949 D39 D35 D17 D20 D36 1 -0.11949 -0.11801 0.11801 0.11780 -0.11780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05855 0.05855 0.01743 -0.07140 2 R2 -0.60971 -0.60971 0.00000 0.00634 3 R3 0.00371 0.00371 0.00000 0.01743 4 R4 0.00308 0.00308 -0.00021 0.01924 5 R5 -0.05856 -0.05856 0.00000 0.01925 6 R6 0.00000 0.00000 -0.00400 0.03326 7 R7 0.60986 0.60986 0.00000 0.03397 8 R8 -0.00370 -0.00370 -0.01233 0.03517 9 R9 -0.00307 -0.00307 0.00000 0.05053 10 R10 -0.05856 -0.05856 0.00014 0.05241 11 R11 -0.00307 -0.00307 0.00000 0.05810 12 R12 -0.00370 -0.00370 0.01251 0.06127 13 R13 0.05855 0.05855 0.00000 0.06144 14 R14 0.00000 0.00000 -0.00553 0.06383 15 R15 0.00308 0.00308 0.00000 0.06783 16 R16 0.00371 0.00371 -0.00220 0.06785 17 A1 0.11450 0.11450 0.00000 0.07473 18 A2 -0.02693 -0.02693 0.00356 0.07721 19 A3 -0.03511 -0.03511 0.00000 0.07935 20 A4 0.00009 0.00009 0.01106 0.08271 21 A5 0.04707 0.04707 -0.00592 0.08429 22 A6 -0.02044 -0.02044 0.00000 0.09862 23 A7 -0.00034 -0.00034 -0.00918 0.11013 24 A8 -0.01152 -0.01152 0.00000 0.12989 25 A9 0.01187 0.01187 0.00002 0.15992 26 A10 -0.11383 -0.11383 0.00000 0.15998 27 A11 0.03898 0.03898 0.00000 0.17867 28 A12 0.03028 0.03028 -0.00088 0.21975 29 A13 -0.00034 -0.00034 0.00111 0.36028 30 A14 -0.04680 -0.04680 -0.00438 0.36029 31 A15 0.02690 0.02690 0.00000 0.36029 32 A16 -0.11383 -0.11383 0.00000 0.36029 33 A17 -0.04680 -0.04680 -0.00068 0.36056 34 A18 -0.00034 -0.00034 -0.00407 0.36058 35 A19 0.03028 0.03028 0.00000 0.36059 36 A20 0.03898 0.03898 0.00000 0.36059 37 A21 0.02690 0.02690 -0.00140 0.36367 38 A22 -0.00034 -0.00034 0.00000 0.36367 39 A23 0.01187 0.01187 0.00349 0.37534 40 A24 -0.01152 -0.01152 0.00000 0.39658 41 A25 0.11450 0.11450 0.00000 0.41508 42 A26 0.04707 0.04707 -0.04141 0.43617 43 A27 0.00009 0.00009 0.000001000.00000 44 A28 -0.03511 -0.03511 0.000001000.00000 45 A29 -0.02693 -0.02693 0.000001000.00000 46 A30 -0.02044 -0.02044 0.000001000.00000 47 D1 0.05916 0.05916 0.000001000.00000 48 D2 0.05918 0.05918 0.000001000.00000 49 D3 0.11949 0.11949 0.000001000.00000 50 D4 0.11951 0.11951 0.000001000.00000 51 D5 -0.05955 -0.05955 0.000001000.00000 52 D6 -0.05953 -0.05953 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00156 0.00156 0.000001000.00000 55 D9 0.00615 0.00615 0.000001000.00000 56 D10 -0.00615 -0.00615 0.000001000.00000 57 D11 -0.00459 -0.00459 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00156 -0.00156 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00459 0.00459 0.000001000.00000 62 D16 0.06038 0.06038 0.000001000.00000 63 D17 0.11801 0.11801 0.000001000.00000 64 D18 -0.05853 -0.05853 0.000001000.00000 65 D19 0.06017 0.06017 0.000001000.00000 66 D20 0.11780 0.11780 0.000001000.00000 67 D21 -0.05874 -0.05874 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01040 0.01040 0.000001000.00000 70 D24 0.01399 0.01399 0.000001000.00000 71 D25 -0.01399 -0.01399 0.000001000.00000 72 D26 -0.00359 -0.00359 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01040 -0.01040 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00359 0.00359 0.000001000.00000 77 D31 -0.06038 -0.06038 0.000001000.00000 78 D32 -0.06017 -0.06017 0.000001000.00000 79 D33 0.05853 0.05853 0.000001000.00000 80 D34 0.05874 0.05874 0.000001000.00000 81 D35 -0.11801 -0.11801 0.000001000.00000 82 D36 -0.11780 -0.11780 0.000001000.00000 83 D37 -0.05916 -0.05916 0.000001000.00000 84 D38 0.05955 0.05955 0.000001000.00000 85 D39 -0.11949 -0.11949 0.000001000.00000 86 D40 -0.05918 -0.05918 0.000001000.00000 87 D41 0.05953 0.05953 0.000001000.00000 88 D42 -0.11951 -0.11951 0.000001000.00000 RFO step: Lambda0=4.027183236D-03 Lambda=-1.25492943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.05160145 RMS(Int)= 0.00178902 Iteration 2 RMS(Cart)= 0.00233791 RMS(Int)= 0.00065129 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00065129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065129 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68640 -0.03600 0.00000 -0.05291 -0.05292 2.63347 R2 4.64751 -0.01355 0.00000 0.09130 0.09103 4.73854 R3 2.04087 -0.00506 0.00000 -0.00767 -0.00767 2.03319 R4 2.04110 -0.00539 0.00000 -0.00796 -0.00796 2.03313 R5 2.64799 -0.04668 0.00000 -0.03854 -0.03852 2.60947 R6 2.03500 -0.00203 0.00000 -0.00267 -0.00267 2.03233 R7 4.98781 0.00279 0.00000 -0.20797 -0.20770 4.78012 R8 2.03851 -0.00283 0.00000 -0.00285 -0.00285 2.03566 R9 2.03915 -0.00320 0.00000 -0.00349 -0.00349 2.03566 R10 2.64799 -0.04668 0.00000 -0.03854 -0.03852 2.60947 R11 2.03915 -0.00320 0.00000 -0.00349 -0.00349 2.03566 R12 2.03851 -0.00283 0.00000 -0.00285 -0.00285 2.03566 R13 2.68640 -0.03600 0.00000 -0.05291 -0.05292 2.63347 R14 2.03500 -0.00203 0.00000 -0.00267 -0.00267 2.03233 R15 2.04110 -0.00539 0.00000 -0.00796 -0.00796 2.03313 R16 2.04087 -0.00506 0.00000 -0.00767 -0.00767 2.03319 A1 1.61204 0.00785 0.00000 0.01624 0.01609 1.62813 A2 2.06446 0.00072 0.00000 0.01459 0.01444 2.07890 A3 2.09970 -0.00213 0.00000 0.00043 0.00014 2.09984 A4 1.80541 -0.00365 0.00000 -0.03199 -0.03183 1.77358 A5 1.74939 -0.00838 0.00000 -0.05174 -0.05204 1.69735 A6 2.00389 0.00332 0.00000 0.01825 0.01647 2.02037 A7 2.17791 -0.00086 0.00000 -0.00130 -0.00237 2.17554 A8 2.04939 0.00022 0.00000 0.00295 0.00193 2.05132 A9 2.05579 0.00052 0.00000 -0.00271 -0.00376 2.05203 A10 1.54837 0.00392 0.00000 0.07184 0.07231 1.62068 A11 2.06090 0.00297 0.00000 0.00573 0.00708 2.06798 A12 2.09821 -0.00166 0.00000 -0.01284 -0.01244 2.08577 A13 1.99183 -0.00761 0.00000 -0.05783 -0.05877 1.93306 A14 1.71390 -0.00994 0.00000 -0.02896 -0.02907 1.68483 A15 1.96402 0.00616 0.00000 0.01349 0.01193 1.97595 A16 1.54837 0.00392 0.00000 0.07184 0.07231 1.62068 A17 1.71390 -0.00994 0.00000 -0.02896 -0.02907 1.68483 A18 1.99183 -0.00761 0.00000 -0.05783 -0.05877 1.93306 A19 2.09821 -0.00166 0.00000 -0.01284 -0.01244 2.08577 A20 2.06090 0.00297 0.00000 0.00573 0.00708 2.06798 A21 1.96402 0.00616 0.00000 0.01349 0.01193 1.97595 A22 2.17791 -0.00086 0.00000 -0.00130 -0.00237 2.17554 A23 2.05579 0.00052 0.00000 -0.00271 -0.00376 2.05203 A24 2.04939 0.00022 0.00000 0.00295 0.00193 2.05132 A25 1.61204 0.00785 0.00000 0.01624 0.01609 1.62813 A26 1.74939 -0.00838 0.00000 -0.05174 -0.05204 1.69735 A27 1.80541 -0.00365 0.00000 -0.03199 -0.03183 1.77358 A28 2.09970 -0.00213 0.00000 0.00043 0.00014 2.09984 A29 2.06446 0.00072 0.00000 0.01459 0.01444 2.07890 A30 2.00389 0.00332 0.00000 0.01825 0.01647 2.02037 D1 1.56946 -0.01019 0.00000 -0.09876 -0.09921 1.47025 D2 -1.55722 -0.00039 0.00000 -0.01168 -0.01199 -1.56921 D3 -2.85244 -0.00975 0.00000 -0.12337 -0.12371 -2.97615 D4 0.30406 0.00005 0.00000 -0.03629 -0.03649 0.26758 D5 -0.23347 -0.00478 0.00000 -0.04809 -0.04806 -0.28153 D6 2.92303 0.00502 0.00000 0.03899 0.03917 2.96220 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11839 0.00166 0.00000 0.00391 0.00434 -2.11404 D9 2.09149 0.00242 0.00000 0.01420 0.01370 2.10519 D10 -2.09149 -0.00242 0.00000 -0.01420 -0.01370 -2.10519 D11 2.07331 -0.00076 0.00000 -0.01029 -0.00936 2.06395 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11839 -0.00166 0.00000 -0.00391 -0.00434 2.11404 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07331 0.00076 0.00000 0.01029 0.00936 -2.06395 D16 -1.53616 0.01228 0.00000 0.06965 0.06980 -1.46636 D17 2.70792 0.01808 0.00000 0.09317 0.09273 2.80064 D18 0.18725 0.00294 0.00000 0.07731 0.07702 0.26427 D19 1.59047 0.00244 0.00000 -0.01767 -0.01742 1.57305 D20 -0.44864 0.00824 0.00000 0.00584 0.00551 -0.44312 D21 -2.96931 -0.00690 0.00000 -0.01002 -0.01019 -2.97950 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10063 -0.00166 0.00000 -0.00364 -0.00385 2.09679 D24 -2.10116 -0.00351 0.00000 -0.02909 -0.02778 -2.12894 D25 2.10116 0.00351 0.00000 0.02909 0.02778 2.12894 D26 -2.08139 0.00185 0.00000 0.02545 0.02393 -2.05746 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10063 0.00166 0.00000 0.00364 0.00385 -2.09679 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08139 -0.00185 0.00000 -0.02545 -0.02393 2.05746 D31 1.53616 -0.01228 0.00000 -0.06965 -0.06980 1.46636 D32 -1.59047 -0.00244 0.00000 0.01767 0.01742 -1.57305 D33 -0.18725 -0.00294 0.00000 -0.07731 -0.07702 -0.26427 D34 2.96931 0.00690 0.00000 0.01002 0.01019 2.97950 D35 -2.70792 -0.01808 0.00000 -0.09317 -0.09273 -2.80064 D36 0.44864 -0.00824 0.00000 -0.00584 -0.00551 0.44312 D37 -1.56946 0.01019 0.00000 0.09876 0.09921 -1.47025 D38 0.23347 0.00478 0.00000 0.04809 0.04806 0.28153 D39 2.85244 0.00975 0.00000 0.12337 0.12371 2.97615 D40 1.55722 0.00039 0.00000 0.01168 0.01199 1.56921 D41 -2.92303 -0.00502 0.00000 -0.03899 -0.03917 -2.96220 D42 -0.30406 -0.00005 0.00000 0.03629 0.03649 -0.26758 Item Value Threshold Converged? Maximum Force 0.046679 0.000450 NO RMS Force 0.010568 0.000300 NO Maximum Displacement 0.152147 0.001800 NO RMS Displacement 0.052506 0.001200 NO Predicted change in Energy=-1.745073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413307 2.135586 -1.107185 2 6 0 -0.808190 0.929397 -1.455024 3 6 0 -0.984516 -0.261285 -0.778272 4 6 0 0.790090 0.302735 0.933794 5 6 0 1.063024 1.524122 0.350246 6 6 0 0.345863 2.694700 0.589989 7 1 0 -1.338772 2.971806 -1.780075 8 1 0 -0.084788 0.947389 -2.250628 9 1 0 1.824270 1.554142 -0.408848 10 1 0 -0.306212 2.767017 1.442690 11 1 0 0.724435 3.627552 0.210421 12 1 0 -2.255915 2.147347 -0.438302 13 1 0 -0.746465 -1.181008 -1.286068 14 1 0 -1.800135 -0.359774 -0.081508 15 1 0 0.146451 0.258907 1.796477 16 1 0 1.563795 -0.446742 0.942774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393574 0.000000 3 C 2.457038 1.380872 0.000000 4 C 3.518507 2.941709 2.529528 0.000000 5 C 2.937721 2.667234 2.941709 1.380872 0.000000 6 C 2.507526 2.937721 3.518507 2.457038 1.393574 7 H 1.075919 2.135090 3.403231 4.361316 3.521744 8 H 2.117601 1.075462 2.106712 3.364748 2.900799 9 H 3.362686 2.900799 3.364748 2.106712 1.075462 10 H 2.850654 3.467791 3.816200 2.744730 2.147797 11 H 2.920956 3.521744 4.361316 3.403231 2.135090 12 H 1.075887 2.147797 2.744730 3.816200 3.467791 13 H 3.387694 2.118057 1.077226 3.080630 3.642733 14 H 2.725522 2.128958 1.077225 2.859898 3.454440 15 H 3.792891 3.454440 2.859898 1.077225 2.128958 16 H 4.442283 3.642733 3.080630 1.077226 2.118057 6 7 8 9 10 6 C 0.000000 7 H 2.920956 0.000000 8 H 3.362686 2.427377 0.000000 9 H 2.117601 3.727582 2.721177 0.000000 10 H 1.075887 3.390330 4.123187 3.072168 0.000000 11 H 1.075919 2.940901 3.727582 2.427377 1.822427 12 H 2.850654 1.822427 3.072168 4.123187 2.779112 13 H 4.442283 4.223829 2.428634 3.854769 4.819424 14 H 3.792891 3.767945 3.058786 4.111756 3.785737 15 H 2.725522 4.728365 4.111756 3.058786 2.573070 16 H 3.387694 5.246453 3.854769 2.428634 3.751678 11 12 13 14 15 11 H 0.000000 12 H 3.390330 0.000000 13 H 5.246453 3.751678 0.000000 14 H 4.728365 2.573070 1.798780 0.000000 15 H 3.767945 3.785737 3.517490 2.774669 0.000000 16 H 4.223829 4.819424 3.293051 3.517490 1.798780 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195154 1.228597 1.253763 2 6 0 -0.444842 -0.006748 1.333617 3 6 0 0.195154 -1.228416 1.264764 4 6 0 0.195154 -1.228416 -1.264764 5 6 0 -0.444842 -0.006748 -1.333617 6 6 0 0.195154 1.228597 -1.253763 7 1 0 -0.363222 2.122389 1.470450 8 1 0 -1.519964 -0.008816 1.360589 9 1 0 -1.519964 -0.008816 -1.360589 10 1 0 1.260166 1.298187 -1.389556 11 1 0 -0.363222 2.122389 -1.470450 12 1 0 1.260166 1.298187 1.389556 13 1 0 -0.314154 -2.097483 1.646525 14 1 0 1.264374 -1.274879 1.387335 15 1 0 1.264374 -1.274879 -1.387335 16 1 0 -0.314154 -2.097483 -1.646525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876790 3.1936587 2.1306731 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 220.8372092130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000200 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.570576330 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020051142 -0.015309473 0.001023675 2 6 -0.029957414 0.005653378 -0.002264762 3 6 -0.001804446 0.008781428 -0.004600329 4 6 0.001593241 0.009861309 -0.001322382 5 6 -0.000086413 0.015147230 0.026553539 6 6 0.004131105 -0.020369313 -0.014335315 7 1 0.003998104 0.000751876 0.005229517 8 1 -0.000640224 0.000302971 -0.000361586 9 1 0.000238589 0.000582283 0.000486256 10 1 -0.002237927 -0.002240755 -0.004163244 11 1 -0.005139028 -0.002152164 -0.003585608 12 1 0.004619754 -0.000061190 0.002452761 13 1 0.012897378 0.001098570 0.008453246 14 1 0.005025505 0.003292361 0.003757206 15 1 -0.004519561 0.000258668 -0.005451477 16 1 -0.008169806 -0.005597179 -0.011871498 ------------------------------------------------------------------- Cartesian Forces: Max 0.029957414 RMS 0.009207461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023498044 RMS 0.005753409 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 Eigenvalues --- -0.08609 -0.00294 0.00608 0.01710 0.01937 Eigenvalues --- 0.01958 0.03503 0.04981 0.05189 0.05254 Eigenvalues --- 0.05514 0.05825 0.06543 0.06563 0.06687 Eigenvalues --- 0.06781 0.07548 0.07757 0.07823 0.08047 Eigenvalues --- 0.08594 0.09494 0.10984 0.13424 0.15914 Eigenvalues --- 0.15918 0.18063 0.21968 0.36029 0.36029 Eigenvalues --- 0.36029 0.36040 0.36051 0.36059 0.36059 Eigenvalues --- 0.36060 0.36367 0.36375 0.38942 0.39713 Eigenvalues --- 0.41545 0.451331000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.64615 -0.55999 -0.14916 -0.14916 0.13335 R10 A25 A1 A10 A16 1 0.13335 -0.11601 -0.11601 0.10853 0.10853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05849 -0.14916 0.00046 -0.08609 2 R2 -0.61228 0.64615 -0.03123 -0.00294 3 R3 0.00366 -0.00032 0.00000 0.00608 4 R4 0.00302 -0.00077 0.00000 0.01710 5 R5 -0.05941 0.13335 0.00000 0.01937 6 R6 -0.00003 -0.00143 -0.00192 0.01958 7 R7 0.61114 -0.55999 0.00000 0.03503 8 R8 -0.00376 0.00227 0.00077 0.04981 9 R9 -0.00314 0.00032 0.00717 0.05189 10 R10 -0.05941 0.13335 0.00000 0.05254 11 R11 -0.00314 0.00032 0.01354 0.05514 12 R12 -0.00376 0.00227 0.00000 0.05825 13 R13 0.05849 -0.14916 0.00000 0.06543 14 R14 -0.00003 -0.00143 0.00299 0.06563 15 R15 0.00302 -0.00077 0.00000 0.06687 16 R16 0.00366 -0.00032 -0.00160 0.06781 17 A1 0.11618 -0.11601 0.00000 0.07548 18 A2 -0.02317 0.02222 -0.00364 0.07757 19 A3 -0.02981 0.02689 0.00000 0.07823 20 A4 -0.00620 0.02002 -0.01078 0.08047 21 A5 0.04695 -0.03383 -0.00331 0.08594 22 A6 -0.01594 0.00824 0.00000 0.09494 23 A7 -0.00007 0.00330 -0.00688 0.10984 24 A8 -0.01146 0.00566 0.00000 0.13424 25 A9 0.01146 -0.00909 0.00000 0.15914 26 A10 -0.11509 0.10853 0.00068 0.15918 27 A11 0.03736 -0.03415 0.00000 0.18063 28 A12 0.03185 -0.03222 -0.00254 0.21968 29 A13 0.00500 -0.01854 -0.00056 0.36029 30 A14 -0.04928 0.04568 0.00000 0.36029 31 A15 0.02408 -0.01363 0.00000 0.36029 32 A16 -0.11509 0.10853 -0.00281 0.36040 33 A17 -0.04928 0.04568 -0.00351 0.36051 34 A18 0.00500 -0.01854 0.00000 0.36059 35 A19 0.03185 -0.03222 0.00000 0.36059 36 A20 0.03736 -0.03415 -0.00250 0.36060 37 A21 0.02408 -0.01363 0.00000 0.36367 38 A22 -0.00007 0.00330 -0.00033 0.36375 39 A23 0.01146 -0.00909 -0.01420 0.38942 40 A24 -0.01146 0.00566 0.00000 0.39713 41 A25 0.11618 -0.11601 0.00000 0.41545 42 A26 0.04695 -0.03383 -0.03555 0.45133 43 A27 -0.00620 0.02002 0.000001000.00000 44 A28 -0.02981 0.02689 0.000001000.00000 45 A29 -0.02317 0.02222 0.000001000.00000 46 A30 -0.01594 0.00824 0.000001000.00000 47 D1 0.05930 -0.05182 0.000001000.00000 48 D2 0.05947 -0.04978 0.000001000.00000 49 D3 0.11606 -0.09259 0.000001000.00000 50 D4 0.11623 -0.09055 0.000001000.00000 51 D5 -0.06098 0.05349 0.000001000.00000 52 D6 -0.06081 0.05553 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00230 -0.00125 0.000001000.00000 55 D9 0.00648 -0.00482 0.000001000.00000 56 D10 -0.00648 0.00482 0.000001000.00000 57 D11 -0.00418 0.00357 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00230 0.00125 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00418 -0.00357 0.000001000.00000 62 D16 0.06136 -0.06535 0.000001000.00000 63 D17 0.11566 -0.10057 0.000001000.00000 64 D18 -0.05807 0.04606 0.000001000.00000 65 D19 0.05996 -0.06660 0.000001000.00000 66 D20 0.11426 -0.10183 0.000001000.00000 67 D21 -0.05947 0.04481 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00760 -0.00948 0.000001000.00000 70 D24 0.01208 -0.00850 0.000001000.00000 71 D25 -0.01208 0.00850 0.000001000.00000 72 D26 -0.00448 -0.00098 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00760 0.00948 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00448 0.00098 0.000001000.00000 77 D31 -0.06136 0.06535 0.000001000.00000 78 D32 -0.05996 0.06660 0.000001000.00000 79 D33 0.05807 -0.04606 0.000001000.00000 80 D34 0.05947 -0.04481 0.000001000.00000 81 D35 -0.11566 0.10057 0.000001000.00000 82 D36 -0.11426 0.10183 0.000001000.00000 83 D37 -0.05930 0.05182 0.000001000.00000 84 D38 0.06098 -0.05349 0.000001000.00000 85 D39 -0.11606 0.09259 0.000001000.00000 86 D40 -0.05947 0.04978 0.000001000.00000 87 D41 0.06081 -0.05553 0.000001000.00000 88 D42 -0.11623 0.09055 0.000001000.00000 RFO step: Lambda0=2.438329849D-06 Lambda=-3.65069240D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05896017 RMS(Int)= 0.00125490 Iteration 2 RMS(Cart)= 0.00122242 RMS(Int)= 0.00063691 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00063691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063691 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 -0.02350 0.00000 -0.01277 -0.01276 2.62071 R2 4.73854 -0.00994 0.00000 -0.15962 -0.15953 4.57901 R3 2.03319 -0.00241 0.00000 -0.00292 -0.00292 2.03027 R4 2.03313 -0.00209 0.00000 -0.00129 -0.00129 2.03184 R5 2.60947 -0.01020 0.00000 0.00194 0.00193 2.61140 R6 2.03233 -0.00016 0.00000 0.00204 0.00204 2.03437 R7 4.78012 -0.01029 0.00000 -0.20024 -0.20034 4.57978 R8 2.03566 -0.00207 0.00000 -0.00323 -0.00323 2.03243 R9 2.03566 -0.00168 0.00000 -0.00126 -0.00126 2.03440 R10 2.60947 -0.01020 0.00000 0.00194 0.00193 2.61140 R11 2.03566 -0.00168 0.00000 -0.00126 -0.00126 2.03440 R12 2.03566 -0.00207 0.00000 -0.00323 -0.00323 2.03243 R13 2.63347 -0.02350 0.00000 -0.01277 -0.01276 2.62071 R14 2.03233 -0.00016 0.00000 0.00204 0.00204 2.03437 R15 2.03313 -0.00209 0.00000 -0.00129 -0.00129 2.03184 R16 2.03319 -0.00241 0.00000 -0.00292 -0.00292 2.03027 A1 1.62813 0.00415 0.00000 0.02828 0.02861 1.65674 A2 2.07890 0.00118 0.00000 0.01283 0.01290 2.09180 A3 2.09984 -0.00068 0.00000 0.00051 0.00067 2.10051 A4 1.77358 -0.00229 0.00000 -0.02690 -0.02721 1.74637 A5 1.69735 -0.00668 0.00000 -0.04334 -0.04359 1.65376 A6 2.02037 0.00148 0.00000 0.00427 0.00311 2.02347 A7 2.17554 -0.00198 0.00000 -0.00971 -0.01010 2.16544 A8 2.05132 0.00013 0.00000 0.00012 -0.00026 2.05106 A9 2.05203 0.00131 0.00000 0.00515 0.00474 2.05678 A10 1.62068 0.00393 0.00000 0.03600 0.03622 1.65690 A11 2.06798 0.00263 0.00000 0.02000 0.02037 2.08835 A12 2.08577 -0.00053 0.00000 0.00606 0.00617 2.09194 A13 1.93306 -0.00746 0.00000 -0.06483 -0.06517 1.86789 A14 1.68483 -0.00743 0.00000 -0.04312 -0.04359 1.64124 A15 1.97595 0.00386 0.00000 0.01398 0.01108 1.98703 A16 1.62068 0.00393 0.00000 0.03600 0.03622 1.65690 A17 1.68483 -0.00743 0.00000 -0.04312 -0.04359 1.64124 A18 1.93306 -0.00746 0.00000 -0.06483 -0.06517 1.86789 A19 2.08577 -0.00053 0.00000 0.00606 0.00617 2.09194 A20 2.06798 0.00263 0.00000 0.02000 0.02037 2.08835 A21 1.97595 0.00386 0.00000 0.01398 0.01108 1.98703 A22 2.17554 -0.00198 0.00000 -0.00971 -0.01010 2.16544 A23 2.05203 0.00131 0.00000 0.00515 0.00474 2.05678 A24 2.05132 0.00013 0.00000 0.00012 -0.00026 2.05106 A25 1.62813 0.00415 0.00000 0.02828 0.02861 1.65674 A26 1.69735 -0.00668 0.00000 -0.04334 -0.04359 1.65376 A27 1.77358 -0.00229 0.00000 -0.02690 -0.02721 1.74637 A28 2.09984 -0.00068 0.00000 0.00051 0.00067 2.10051 A29 2.07890 0.00118 0.00000 0.01283 0.01290 2.09180 A30 2.02037 0.00148 0.00000 0.00427 0.00311 2.02347 D1 1.47025 -0.00746 0.00000 -0.06258 -0.06264 1.40761 D2 -1.56921 -0.00121 0.00000 -0.01027 -0.01043 -1.57963 D3 -2.97615 -0.00741 0.00000 -0.07441 -0.07431 -3.05047 D4 0.26758 -0.00116 0.00000 -0.02210 -0.02210 0.24548 D5 -0.28153 -0.00205 0.00000 -0.02906 -0.02901 -0.31055 D6 2.96220 0.00420 0.00000 0.02325 0.02320 2.98540 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11404 0.00089 0.00000 0.00053 0.00099 -2.11306 D9 2.10519 0.00193 0.00000 0.01597 0.01559 2.12078 D10 -2.10519 -0.00193 0.00000 -0.01597 -0.01559 -2.12078 D11 2.06395 -0.00104 0.00000 -0.01544 -0.01461 2.04934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11404 -0.00089 0.00000 -0.00053 -0.00099 2.11306 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06395 0.00104 0.00000 0.01544 0.01461 -2.04934 D16 -1.46636 0.00758 0.00000 0.05857 0.05867 -1.40769 D17 2.80064 0.01309 0.00000 0.10630 0.10641 2.90705 D18 0.26427 0.00119 0.00000 0.03043 0.03022 0.29449 D19 1.57305 0.00126 0.00000 0.00597 0.00603 1.57908 D20 -0.44312 0.00678 0.00000 0.05370 0.05376 -0.38936 D21 -2.97950 -0.00513 0.00000 -0.02216 -0.02242 -3.00192 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09679 -0.00082 0.00000 0.00661 0.00578 2.10256 D24 -2.12894 -0.00260 0.00000 -0.02025 -0.01916 -2.14810 D25 2.12894 0.00260 0.00000 0.02025 0.01916 2.14810 D26 -2.05746 0.00178 0.00000 0.02685 0.02494 -2.03252 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09679 0.00082 0.00000 -0.00661 -0.00578 -2.10256 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05746 -0.00178 0.00000 -0.02685 -0.02494 2.03252 D31 1.46636 -0.00758 0.00000 -0.05857 -0.05867 1.40769 D32 -1.57305 -0.00126 0.00000 -0.00597 -0.00603 -1.57908 D33 -0.26427 -0.00119 0.00000 -0.03043 -0.03022 -0.29449 D34 2.97950 0.00513 0.00000 0.02216 0.02242 3.00192 D35 -2.80064 -0.01309 0.00000 -0.10630 -0.10641 -2.90705 D36 0.44312 -0.00678 0.00000 -0.05370 -0.05376 0.38936 D37 -1.47025 0.00746 0.00000 0.06258 0.06264 -1.40761 D38 0.28153 0.00205 0.00000 0.02906 0.02901 0.31055 D39 2.97615 0.00741 0.00000 0.07441 0.07431 3.05047 D40 1.56921 0.00121 0.00000 0.01027 0.01043 1.57963 D41 -2.96220 -0.00420 0.00000 -0.02325 -0.02320 -2.98540 D42 -0.26758 0.00116 0.00000 0.02210 0.02210 -0.24548 Item Value Threshold Converged? Maximum Force 0.023498 0.000450 NO RMS Force 0.005753 0.000300 NO Maximum Displacement 0.167150 0.001800 NO RMS Displacement 0.059198 0.001200 NO Predicted change in Energy=-1.459485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378710 2.141292 -1.082563 2 6 0 -0.805494 0.934678 -1.455089 3 6 0 -0.947629 -0.241992 -0.744545 4 6 0 0.752601 0.298389 0.895767 5 6 0 1.061477 1.528054 0.346086 6 6 0 0.321236 2.681583 0.557474 7 1 0 -1.294332 2.995499 -1.728698 8 1 0 -0.099246 0.949334 -2.267458 9 1 0 1.839419 1.565497 -0.397114 10 1 0 -0.366390 2.742423 1.381813 11 1 0 0.668926 3.619478 0.165372 12 1 0 -2.191348 2.162399 -0.378831 13 1 0 -0.662802 -1.174909 -1.197616 14 1 0 -1.731909 -0.334941 -0.012944 15 1 0 0.074635 0.239230 1.729936 16 1 0 1.479194 -0.494122 0.868893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386820 0.000000 3 C 2.445430 1.381894 0.000000 4 C 3.442755 2.891202 2.423513 0.000000 5 C 2.893373 2.661186 2.891202 1.381894 0.000000 6 C 2.423108 2.893373 3.442755 2.445430 1.386820 7 H 1.074374 2.135604 3.401486 4.283941 3.465250 8 H 2.112289 1.076542 2.111463 3.339964 2.917672 9 H 3.340319 2.917672 3.339964 2.111463 1.076542 10 H 2.731171 3.392457 3.710252 2.731608 2.141547 11 H 2.816947 3.465250 4.283941 3.401486 2.135604 12 H 1.075204 2.141547 2.731608 3.710252 3.392457 13 H 3.394547 2.130026 1.075515 2.925102 3.558393 14 H 2.720398 2.133064 1.076557 2.720230 3.376782 15 H 3.693264 3.376782 2.720230 1.076557 2.133064 16 H 4.349851 3.558393 2.925102 1.075515 2.130026 6 7 8 9 10 6 C 0.000000 7 H 2.816947 0.000000 8 H 3.340319 2.430078 0.000000 9 H 2.112289 3.693022 2.763379 0.000000 10 H 1.075204 3.255826 4.074764 3.068440 0.000000 11 H 1.074374 2.798434 3.693022 2.430078 1.822315 12 H 2.731171 1.822315 3.068440 4.074764 2.601301 13 H 4.349851 4.251256 2.444292 3.796279 4.699659 14 H 3.693264 3.771885 3.065581 4.063697 3.644195 15 H 2.720398 4.629604 4.063697 3.065581 2.565476 16 H 3.394547 5.159203 3.796279 2.444292 3.760916 11 12 13 14 15 11 H 0.000000 12 H 3.255826 0.000000 13 H 5.159203 3.760916 0.000000 14 H 4.629604 2.565476 1.803326 0.000000 15 H 3.771885 3.644195 3.333791 2.575054 0.000000 16 H 4.251256 4.699659 3.053208 3.333791 1.803326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193411 1.222458 1.211554 2 6 0 -0.444760 -0.003036 1.330593 3 6 0 0.193411 -1.222973 1.211757 4 6 0 0.193411 -1.222973 -1.211757 5 6 0 -0.444760 -0.003036 -1.330593 6 6 0 0.193411 1.222458 -1.211554 7 1 0 -0.351108 2.129410 1.399217 8 1 0 -1.520087 -0.000957 1.381690 9 1 0 -1.520087 -0.000957 -1.381690 10 1 0 1.262848 1.289015 -1.300650 11 1 0 -0.351108 2.129410 -1.399217 12 1 0 1.262848 1.289015 1.300650 13 1 0 -0.309993 -2.119738 1.526604 14 1 0 1.265967 -1.276425 1.287527 15 1 0 1.265967 -1.276425 -1.287527 16 1 0 -0.309993 -2.119738 -1.526604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4071150 3.3627952 2.2088682 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 223.1409286120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.71D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000666 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.583788010 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017385095 -0.011759199 0.002491748 2 6 -0.027315015 0.003114277 -0.003958960 3 6 0.004052462 0.007622489 0.001015095 4 6 -0.003285389 0.005290311 -0.006064159 5 6 0.002358220 0.012545272 0.024668544 6 6 0.001584494 -0.016781078 -0.012752016 7 1 0.002482592 0.000172799 0.002941259 8 1 -0.001164539 -0.000446276 0.000217673 9 1 -0.000085308 -0.000103266 0.001258870 10 1 -0.000941642 -0.001510334 -0.002670838 11 1 -0.002808467 -0.001508849 -0.002163335 12 1 0.002994212 -0.000259408 0.001126310 13 1 0.009199079 0.001942304 0.005106957 14 1 0.002849784 0.002945022 0.001174127 15 1 -0.001991843 0.001406216 -0.003496873 16 1 -0.005313736 -0.002670281 -0.008894404 ------------------------------------------------------------------- Cartesian Forces: Max 0.027315015 RMS 0.007781292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018485260 RMS 0.004599925 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 --- -0.08572 0.00610 0.01246 0.01677 0.01952 Eigenvalues --- 0.02001 0.03590 0.05114 0.05215 0.05271 Eigenvalues --- 0.05737 0.06007 0.06481 0.06638 0.06853 Eigenvalues --- 0.06933 0.07591 0.07776 0.07909 0.08051 Eigenvalues --- 0.08724 0.09255 0.11154 0.13816 0.15805 Eigenvalues --- 0.15833 0.18266 0.21971 0.36029 0.36029 Eigenvalues --- 0.36030 0.36041 0.36052 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.36390 0.38964 0.39578 Eigenvalues --- 0.41493 0.454311000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62170 -0.58949 -0.14787 -0.14787 0.13458 R10 A25 A1 A10 A16 1 0.13458 -0.11179 -0.11179 0.11125 0.11125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05826 -0.14787 0.00374 -0.08572 2 R2 -0.61432 0.62170 0.00000 0.00610 3 R3 0.00361 -0.00049 -0.02458 0.01246 4 R4 0.00299 -0.00069 0.00000 0.01677 5 R5 -0.05953 0.13458 0.00000 0.01952 6 R6 -0.00001 -0.00098 0.00572 0.02001 7 R7 0.60858 -0.58949 0.00000 0.03590 8 R8 -0.00381 0.00205 0.00591 0.05114 9 R9 -0.00316 0.00040 0.00315 0.05215 10 R10 -0.05953 0.13458 0.00000 0.05271 11 R11 -0.00316 0.00040 0.00000 0.05737 12 R12 -0.00381 0.00205 -0.01176 0.06007 13 R13 0.05826 -0.14787 0.00000 0.06481 14 R14 -0.00001 -0.00098 0.00391 0.06638 15 R15 0.00299 -0.00069 -0.00528 0.06853 16 R16 0.00361 -0.00049 0.00000 0.06933 17 A1 0.11636 -0.11179 0.00000 0.07591 18 A2 -0.02095 0.02195 -0.00254 0.07776 19 A3 -0.02675 0.02472 0.00000 0.07909 20 A4 -0.00805 0.01598 -0.00584 0.08051 21 A5 0.04646 -0.03880 -0.00215 0.08724 22 A6 -0.01349 0.00672 0.00000 0.09255 23 A7 -0.00020 0.00330 -0.00495 0.11154 24 A8 -0.01133 0.00470 0.00000 0.13816 25 A9 0.01132 -0.00897 0.00000 0.15805 26 A10 -0.11436 0.11125 -0.00002 0.15833 27 A11 0.03279 -0.02747 0.00000 0.18266 28 A12 0.02868 -0.02767 -0.00311 0.21971 29 A13 0.00602 -0.02741 0.00000 0.36029 30 A14 -0.04971 0.04100 0.00000 0.36029 31 A15 0.01981 -0.00970 -0.00055 0.36030 32 A16 -0.11436 0.11125 -0.00251 0.36041 33 A17 -0.04971 0.04100 -0.00184 0.36052 34 A18 0.00602 -0.02741 0.00000 0.36059 35 A19 0.02868 -0.02767 0.00000 0.36059 36 A20 0.03279 -0.02747 -0.00155 0.36061 37 A21 0.01981 -0.00970 0.00000 0.36367 38 A22 -0.00020 0.00330 -0.00095 0.36390 39 A23 0.01132 -0.00897 -0.00937 0.38964 40 A24 -0.01133 0.00470 0.00000 0.39578 41 A25 0.11636 -0.11179 0.00000 0.41493 42 A26 0.04646 -0.03880 -0.02836 0.45431 43 A27 -0.00805 0.01598 0.000001000.00000 44 A28 -0.02675 0.02472 0.000001000.00000 45 A29 -0.02095 0.02195 0.000001000.00000 46 A30 -0.01349 0.00672 0.000001000.00000 47 D1 0.05855 -0.05856 0.000001000.00000 48 D2 0.05926 -0.05028 0.000001000.00000 49 D3 0.11568 -0.10331 0.000001000.00000 50 D4 0.11639 -0.09503 0.000001000.00000 51 D5 -0.06161 0.05022 0.000001000.00000 52 D6 -0.06090 0.05849 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00281 -0.00258 0.000001000.00000 55 D9 0.00694 -0.00305 0.000001000.00000 56 D10 -0.00694 0.00305 0.000001000.00000 57 D11 -0.00413 0.00047 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00281 0.00258 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00413 -0.00047 0.000001000.00000 62 D16 0.06232 -0.05829 0.000001000.00000 63 D17 0.11896 -0.08904 0.000001000.00000 64 D18 -0.05842 0.05064 0.000001000.00000 65 D19 0.05975 -0.06547 0.000001000.00000 66 D20 0.11639 -0.09622 0.000001000.00000 67 D21 -0.06098 0.04346 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00682 -0.00745 0.000001000.00000 70 D24 0.01069 -0.00871 0.000001000.00000 71 D25 -0.01069 0.00871 0.000001000.00000 72 D26 -0.00386 0.00126 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00682 0.00745 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00386 -0.00126 0.000001000.00000 77 D31 -0.06232 0.05829 0.000001000.00000 78 D32 -0.05975 0.06547 0.000001000.00000 79 D33 0.05842 -0.05064 0.000001000.00000 80 D34 0.06098 -0.04346 0.000001000.00000 81 D35 -0.11896 0.08904 0.000001000.00000 82 D36 -0.11639 0.09622 0.000001000.00000 83 D37 -0.05855 0.05856 0.000001000.00000 84 D38 0.06161 -0.05022 0.000001000.00000 85 D39 -0.11568 0.10331 0.000001000.00000 86 D40 -0.05926 0.05028 0.000001000.00000 87 D41 0.06090 -0.05849 0.000001000.00000 88 D42 -0.11639 0.09503 0.000001000.00000 RFO step: Lambda0=1.626947039D-04 Lambda=-2.30825503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.05963254 RMS(Int)= 0.00168902 Iteration 2 RMS(Cart)= 0.00212914 RMS(Int)= 0.00061995 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00061994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061994 ClnCor: largest displacement from symmetrization is 5.75D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 -0.01849 0.00000 -0.01506 -0.01505 2.60566 R2 4.57901 -0.00572 0.00000 -0.17695 -0.17685 4.40216 R3 2.03027 -0.00144 0.00000 -0.00241 -0.00241 2.02786 R4 2.03184 -0.00153 0.00000 -0.00179 -0.00179 2.03005 R5 2.61140 -0.00935 0.00000 -0.01285 -0.01287 2.59853 R6 2.03437 -0.00093 0.00000 -0.00094 -0.00094 2.03343 R7 4.57978 -0.00922 0.00000 -0.16900 -0.16911 4.41067 R8 2.03243 -0.00140 0.00000 -0.00375 -0.00375 2.02868 R9 2.03440 -0.00153 0.00000 -0.00304 -0.00304 2.03136 R10 2.61140 -0.00935 0.00000 -0.01285 -0.01287 2.59853 R11 2.03440 -0.00153 0.00000 -0.00304 -0.00304 2.03136 R12 2.03243 -0.00140 0.00000 -0.00375 -0.00375 2.02868 R13 2.62071 -0.01849 0.00000 -0.01506 -0.01505 2.60566 R14 2.03437 -0.00093 0.00000 -0.00094 -0.00094 2.03343 R15 2.03184 -0.00153 0.00000 -0.00179 -0.00179 2.03005 R16 2.03027 -0.00144 0.00000 -0.00241 -0.00241 2.02786 A1 1.65674 0.00383 0.00000 0.05094 0.05146 1.70819 A2 2.09180 0.00043 0.00000 0.00613 0.00593 2.09773 A3 2.10051 -0.00053 0.00000 -0.00530 -0.00460 2.09591 A4 1.74637 -0.00067 0.00000 -0.01081 -0.01148 1.73489 A5 1.65376 -0.00560 0.00000 -0.04887 -0.04901 1.60475 A6 2.02347 0.00096 0.00000 0.00161 0.00102 2.02450 A7 2.16544 -0.00257 0.00000 -0.01890 -0.01959 2.14585 A8 2.05106 0.00102 0.00000 0.00589 0.00500 2.05607 A9 2.05678 0.00080 0.00000 0.00335 0.00248 2.05926 A10 1.65690 0.00422 0.00000 0.04952 0.05002 1.70692 A11 2.08835 0.00104 0.00000 0.01028 0.01085 2.09920 A12 2.09194 -0.00088 0.00000 -0.00304 -0.00251 2.08943 A13 1.86789 -0.00484 0.00000 -0.05720 -0.05768 1.81021 A14 1.64124 -0.00575 0.00000 -0.04858 -0.04892 1.59232 A15 1.98703 0.00279 0.00000 0.01882 0.01645 2.00348 A16 1.65690 0.00422 0.00000 0.04952 0.05002 1.70692 A17 1.64124 -0.00575 0.00000 -0.04858 -0.04892 1.59232 A18 1.86789 -0.00484 0.00000 -0.05720 -0.05768 1.81021 A19 2.09194 -0.00088 0.00000 -0.00304 -0.00251 2.08943 A20 2.08835 0.00104 0.00000 0.01028 0.01085 2.09920 A21 1.98703 0.00279 0.00000 0.01882 0.01645 2.00348 A22 2.16544 -0.00257 0.00000 -0.01890 -0.01959 2.14585 A23 2.05678 0.00080 0.00000 0.00335 0.00248 2.05926 A24 2.05106 0.00102 0.00000 0.00589 0.00500 2.05607 A25 1.65674 0.00383 0.00000 0.05094 0.05146 1.70819 A26 1.65376 -0.00560 0.00000 -0.04887 -0.04901 1.60475 A27 1.74637 -0.00067 0.00000 -0.01081 -0.01148 1.73489 A28 2.10051 -0.00053 0.00000 -0.00530 -0.00460 2.09591 A29 2.09180 0.00043 0.00000 0.00613 0.00593 2.09773 A30 2.02347 0.00096 0.00000 0.00161 0.00102 2.02450 D1 1.40761 -0.00733 0.00000 -0.09247 -0.09246 1.31515 D2 -1.57963 -0.00160 0.00000 -0.01809 -0.01818 -1.59781 D3 -3.05047 -0.00566 0.00000 -0.07239 -0.07209 -3.12256 D4 0.24548 0.00006 0.00000 0.00199 0.00218 0.24766 D5 -0.31055 -0.00299 0.00000 -0.06508 -0.06510 -0.37564 D6 2.98540 0.00274 0.00000 0.00930 0.00918 2.99458 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11306 0.00082 0.00000 0.00515 0.00583 -2.10723 D9 2.12078 0.00131 0.00000 0.01738 0.01745 2.13824 D10 -2.12078 -0.00131 0.00000 -0.01738 -0.01745 -2.13824 D11 2.04934 -0.00049 0.00000 -0.01223 -0.01162 2.03772 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11306 -0.00082 0.00000 -0.00515 -0.00583 2.10723 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04934 0.00049 0.00000 0.01223 0.01162 -2.03772 D16 -1.40769 0.00713 0.00000 0.09321 0.09321 -1.31448 D17 2.90705 0.00982 0.00000 0.12594 0.12569 3.03274 D18 0.29449 0.00277 0.00000 0.06539 0.06519 0.35969 D19 1.57908 0.00140 0.00000 0.01881 0.01901 1.59809 D20 -0.38936 0.00410 0.00000 0.05153 0.05149 -0.33788 D21 -3.00192 -0.00295 0.00000 -0.00902 -0.00901 -3.01093 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10256 -0.00115 0.00000 -0.00339 -0.00425 2.09831 D24 -2.14810 -0.00144 0.00000 -0.01477 -0.01375 -2.16185 D25 2.14810 0.00144 0.00000 0.01477 0.01375 2.16185 D26 -2.03252 0.00030 0.00000 0.01138 0.00949 -2.02303 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10256 0.00115 0.00000 0.00339 0.00425 -2.09831 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03252 -0.00030 0.00000 -0.01138 -0.00949 2.02303 D31 1.40769 -0.00713 0.00000 -0.09321 -0.09321 1.31448 D32 -1.57908 -0.00140 0.00000 -0.01881 -0.01901 -1.59809 D33 -0.29449 -0.00277 0.00000 -0.06539 -0.06519 -0.35969 D34 3.00192 0.00295 0.00000 0.00902 0.00901 3.01093 D35 -2.90705 -0.00982 0.00000 -0.12594 -0.12569 -3.03274 D36 0.38936 -0.00410 0.00000 -0.05153 -0.05149 0.33788 D37 -1.40761 0.00733 0.00000 0.09247 0.09246 -1.31515 D38 0.31055 0.00299 0.00000 0.06508 0.06510 0.37564 D39 3.05047 0.00566 0.00000 0.07239 0.07209 3.12256 D40 1.57963 0.00160 0.00000 0.01809 0.01818 1.59781 D41 -2.98540 -0.00274 0.00000 -0.00930 -0.00918 -2.99458 D42 -0.24548 -0.00006 0.00000 -0.00199 -0.00218 -0.24766 Item Value Threshold Converged? Maximum Force 0.018485 0.000450 NO RMS Force 0.004600 0.000300 NO Maximum Displacement 0.142576 0.001800 NO RMS Displacement 0.059868 0.001200 NO Predicted change in Energy=-1.179403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339300 2.140781 -1.054111 2 6 0 -0.823787 0.931075 -1.468960 3 6 0 -0.916066 -0.217862 -0.719102 4 6 0 0.721383 0.302566 0.860641 5 6 0 1.075490 1.534719 0.363384 6 6 0 0.294992 2.660205 0.522586 7 1 0 -1.257530 3.006408 -1.683033 8 1 0 -0.149749 0.933858 -2.307734 9 1 0 1.881720 1.579516 -0.347857 10 1 0 -0.430445 2.705011 1.313636 11 1 0 0.622721 3.604005 0.130956 12 1 0 -2.115900 2.169326 -0.312420 13 1 0 -0.589284 -1.156574 -1.124692 14 1 0 -1.664940 -0.294633 0.048237 15 1 0 0.004970 0.236112 1.659297 16 1 0 1.405354 -0.522621 0.799652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378855 0.000000 3 C 2.419618 1.375085 0.000000 4 C 3.360316 2.865243 2.334025 0.000000 5 C 2.864929 2.707236 2.865243 1.375085 0.000000 6 C 2.329525 2.864929 3.360316 2.419618 1.378855 7 H 1.073098 2.130955 3.382555 4.206796 3.434629 8 H 2.107906 1.076047 2.106526 3.346043 2.999520 9 H 3.344964 2.999520 3.346043 2.106526 1.076047 10 H 2.598191 3.323313 3.593193 2.702528 2.130823 11 H 2.719363 3.434629 4.206796 3.382555 2.130955 12 H 1.074257 2.130823 2.702528 3.593193 3.323313 13 H 3.382315 2.128800 1.073531 2.790785 3.496985 14 H 2.693038 2.124096 1.074948 2.590595 3.309955 15 H 3.577346 3.309955 2.590595 1.074948 2.124096 16 H 4.250091 3.496985 2.790785 1.073531 2.128800 6 7 8 9 10 6 C 0.000000 7 H 2.719363 0.000000 8 H 3.344964 2.431645 0.000000 9 H 2.107906 3.697784 2.895662 0.000000 10 H 1.074257 3.123289 4.041052 3.061602 0.000000 11 H 1.073098 2.680116 3.697784 2.431645 1.821012 12 H 2.598191 1.821012 3.061602 4.041052 2.402452 13 H 4.250091 4.253083 2.441861 3.767695 4.569739 14 H 3.577346 3.749687 3.058691 4.030896 3.481821 15 H 2.693038 4.521019 4.030896 3.058691 2.530717 16 H 3.382315 5.070377 3.767695 2.441861 3.748593 11 12 13 14 15 11 H 0.000000 12 H 3.123289 0.000000 13 H 5.070377 3.748593 0.000000 14 H 4.521019 2.530717 1.809901 0.000000 15 H 3.749687 3.481821 3.169117 2.380295 0.000000 16 H 4.253083 4.569739 2.843163 3.169117 1.809901 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189843 1.209848 1.164762 2 6 0 -0.440367 -0.001932 1.353618 3 6 0 0.189843 -1.209770 1.167012 4 6 0 0.189843 -1.209770 -1.167012 5 6 0 -0.440367 -0.001932 -1.353618 6 6 0 0.189843 1.209848 -1.164762 7 1 0 -0.339665 2.126599 1.340058 8 1 0 -1.512282 -0.000900 1.447831 9 1 0 -1.512282 -0.000900 -1.447831 10 1 0 1.261746 1.270857 -1.201226 11 1 0 -0.339665 2.126599 -1.340058 12 1 0 1.261746 1.270857 1.201226 13 1 0 -0.309088 -2.125593 1.421582 14 1 0 1.263376 -1.259836 1.190147 15 1 0 1.263376 -1.259836 -1.190147 16 1 0 -0.309088 -2.125593 -1.421582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4814743 3.4915997 2.2781780 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.5418249560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000344 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.594994001 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013200171 -0.001815076 0.004718046 2 6 -0.016454217 0.001088237 -0.003856424 3 6 0.005909041 0.001789454 0.004739319 4 6 -0.004968232 -0.001667652 -0.005754622 5 6 0.003064553 0.007291856 0.014974474 6 6 -0.003706301 -0.007188433 -0.011592616 7 1 0.000561835 0.000265304 0.001101380 8 1 -0.001204487 -0.000398083 -0.000419588 9 1 0.000504178 0.000144980 0.001228861 10 1 0.000373867 -0.000316952 -0.000735932 11 1 -0.001120165 -0.000269283 -0.000521344 12 1 0.000803902 -0.000180275 -0.000321053 13 1 0.005150735 0.000952218 0.002608478 14 1 0.000635047 0.001032189 -0.000271280 15 1 -0.000055371 0.000812754 -0.000937367 16 1 -0.002694556 -0.001541238 -0.004960333 ------------------------------------------------------------------- Cartesian Forces: Max 0.016454217 RMS 0.004946068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007083580 RMS 0.002270486 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 --- -0.08558 0.00602 0.01432 0.01599 0.01981 Eigenvalues --- 0.02061 0.03754 0.04997 0.05222 0.05267 Eigenvalues --- 0.05850 0.06128 0.06393 0.06566 0.06956 Eigenvalues --- 0.06970 0.07724 0.07902 0.08056 0.08103 Eigenvalues --- 0.08957 0.09012 0.11293 0.14486 0.15579 Eigenvalues --- 0.15608 0.18542 0.21928 0.36029 0.36029 Eigenvalues --- 0.36030 0.36041 0.36057 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.36390 0.38975 0.39524 Eigenvalues --- 0.41465 0.458151000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62240 -0.59078 -0.14797 -0.14797 0.13359 R10 A25 A1 A10 A16 1 0.13359 -0.11065 -0.11065 0.10977 0.10977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05844 -0.14797 0.00162 -0.08558 2 R2 -0.61312 0.62240 0.00000 0.00602 3 R3 0.00366 -0.00055 -0.01581 0.01432 4 R4 0.00303 -0.00065 0.00000 0.01599 5 R5 -0.05920 0.13359 0.00000 0.01981 6 R6 -0.00001 -0.00097 0.00558 0.02061 7 R7 0.60847 -0.59078 0.00000 0.03754 8 R8 -0.00379 0.00194 0.00269 0.04997 9 R9 -0.00314 0.00041 0.00168 0.05222 10 R10 -0.05920 0.13359 0.00000 0.05267 11 R11 -0.00314 0.00041 0.00000 0.05850 12 R12 -0.00379 0.00194 -0.00482 0.06128 13 R13 0.05844 -0.14797 0.00000 0.06393 14 R14 -0.00001 -0.00097 -0.00269 0.06566 15 R15 0.00303 -0.00065 0.00000 0.06956 16 R16 0.00366 -0.00055 -0.00538 0.06970 17 A1 0.11612 -0.11065 0.00000 0.07724 18 A2 -0.02194 0.02188 -0.00076 0.07902 19 A3 -0.02571 0.02404 0.00000 0.08056 20 A4 -0.00811 0.01557 0.00194 0.08103 21 A5 0.04750 -0.03980 0.00000 0.08957 22 A6 -0.01280 0.00660 -0.00105 0.09012 23 A7 -0.00025 0.00403 -0.00253 0.11293 24 A8 -0.01105 0.00400 0.00000 0.14486 25 A9 0.01106 -0.00950 0.00000 0.15579 26 A10 -0.11460 0.10977 0.00011 0.15608 27 A11 0.02926 -0.02446 0.00000 0.18542 28 A12 0.02629 -0.02516 -0.00016 0.21928 29 A13 0.00714 -0.02766 0.00000 0.36029 30 A14 -0.04999 0.04120 0.00000 0.36029 31 A15 0.01655 -0.00722 -0.00008 0.36030 32 A16 -0.11460 0.10977 -0.00129 0.36041 33 A17 -0.04999 0.04120 0.00000 0.36057 34 A18 0.00714 -0.02766 0.00000 0.36059 35 A19 0.02629 -0.02516 0.00000 0.36059 36 A20 0.02926 -0.02446 -0.00067 0.36061 37 A21 0.01655 -0.00722 0.00000 0.36367 38 A22 -0.00025 0.00403 -0.00057 0.36390 39 A23 0.01106 -0.00950 -0.00494 0.38975 40 A24 -0.01105 0.00400 0.00000 0.39524 41 A25 0.11612 -0.11065 0.00000 0.41465 42 A26 0.04750 -0.03980 -0.00786 0.45815 43 A27 -0.00811 0.01557 0.000001000.00000 44 A28 -0.02571 0.02404 0.000001000.00000 45 A29 -0.02194 0.02188 0.000001000.00000 46 A30 -0.01280 0.00660 0.000001000.00000 47 D1 0.05926 -0.05836 0.000001000.00000 48 D2 0.05910 -0.04964 0.000001000.00000 49 D3 0.11752 -0.10418 0.000001000.00000 50 D4 0.11735 -0.09546 0.000001000.00000 51 D5 -0.06085 0.04978 0.000001000.00000 52 D6 -0.06102 0.05850 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00340 -0.00377 0.000001000.00000 55 D9 0.00783 -0.00433 0.000001000.00000 56 D10 -0.00783 0.00433 0.000001000.00000 57 D11 -0.00443 0.00056 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00340 0.00377 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00443 -0.00056 0.000001000.00000 62 D16 0.06206 -0.05754 0.000001000.00000 63 D17 0.12018 -0.08923 0.000001000.00000 64 D18 -0.05854 0.05017 0.000001000.00000 65 D19 0.05950 -0.06461 0.000001000.00000 66 D20 0.11762 -0.09630 0.000001000.00000 67 D21 -0.06110 0.04310 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00613 -0.00699 0.000001000.00000 70 D24 0.01026 -0.00683 0.000001000.00000 71 D25 -0.01026 0.00683 0.000001000.00000 72 D26 -0.00413 -0.00016 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00613 0.00699 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00413 0.00016 0.000001000.00000 77 D31 -0.06206 0.05754 0.000001000.00000 78 D32 -0.05950 0.06461 0.000001000.00000 79 D33 0.05854 -0.05017 0.000001000.00000 80 D34 0.06110 -0.04310 0.000001000.00000 81 D35 -0.12018 0.08923 0.000001000.00000 82 D36 -0.11762 0.09630 0.000001000.00000 83 D37 -0.05926 0.05836 0.000001000.00000 84 D38 0.06085 -0.04978 0.000001000.00000 85 D39 -0.11752 0.10418 0.000001000.00000 86 D40 -0.05910 0.04964 0.000001000.00000 87 D41 0.06102 -0.05850 0.000001000.00000 88 D42 -0.11735 0.09546 0.000001000.00000 RFO step: Lambda0=3.050288890D-05 Lambda=-1.17751492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05372852 RMS(Int)= 0.00134997 Iteration 2 RMS(Cart)= 0.00197586 RMS(Int)= 0.00037181 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00037179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037179 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60566 -0.00602 0.00000 0.00045 0.00047 2.60613 R2 4.40216 -0.00518 0.00000 -0.18223 -0.18213 4.22004 R3 2.02786 -0.00039 0.00000 -0.00030 -0.00030 2.02756 R4 2.03005 -0.00081 0.00000 -0.00138 -0.00138 2.02868 R5 2.59853 -0.00104 0.00000 0.00535 0.00533 2.60386 R6 2.03343 -0.00043 0.00000 -0.00049 -0.00049 2.03294 R7 4.41067 -0.00708 0.00000 -0.19322 -0.19332 4.21735 R8 2.02868 -0.00025 0.00000 -0.00093 -0.00093 2.02775 R9 2.03136 -0.00071 0.00000 -0.00204 -0.00204 2.02931 R10 2.59853 -0.00104 0.00000 0.00535 0.00533 2.60386 R11 2.03136 -0.00071 0.00000 -0.00204 -0.00204 2.02931 R12 2.02868 -0.00025 0.00000 -0.00093 -0.00093 2.02775 R13 2.60566 -0.00602 0.00000 0.00045 0.00047 2.60613 R14 2.03343 -0.00043 0.00000 -0.00049 -0.00049 2.03294 R15 2.03005 -0.00081 0.00000 -0.00138 -0.00138 2.02868 R16 2.02786 -0.00039 0.00000 -0.00030 -0.00030 2.02756 A1 1.70819 0.00244 0.00000 0.04898 0.04879 1.75698 A2 2.09773 0.00022 0.00000 0.00501 0.00439 2.10212 A3 2.09591 -0.00040 0.00000 -0.00792 -0.00748 2.08843 A4 1.73489 0.00020 0.00000 0.00443 0.00403 1.73891 A5 1.60475 -0.00286 0.00000 -0.03403 -0.03387 1.57088 A6 2.02450 0.00020 0.00000 -0.00565 -0.00577 2.01873 A7 2.14585 -0.00045 0.00000 -0.01018 -0.01091 2.13495 A8 2.05607 -0.00017 0.00000 -0.00113 -0.00178 2.05429 A9 2.05926 -0.00007 0.00000 -0.00173 -0.00237 2.05689 A10 1.70692 0.00255 0.00000 0.05098 0.05075 1.75767 A11 2.09920 0.00049 0.00000 0.00491 0.00548 2.10468 A12 2.08943 -0.00046 0.00000 -0.00476 -0.00433 2.08509 A13 1.81021 -0.00246 0.00000 -0.04149 -0.04155 1.76866 A14 1.59232 -0.00289 0.00000 -0.03086 -0.03085 1.56147 A15 2.00348 0.00111 0.00000 0.00774 0.00668 2.01016 A16 1.70692 0.00255 0.00000 0.05098 0.05075 1.75767 A17 1.59232 -0.00289 0.00000 -0.03086 -0.03085 1.56147 A18 1.81021 -0.00246 0.00000 -0.04149 -0.04155 1.76866 A19 2.08943 -0.00046 0.00000 -0.00476 -0.00433 2.08509 A20 2.09920 0.00049 0.00000 0.00491 0.00548 2.10468 A21 2.00348 0.00111 0.00000 0.00774 0.00668 2.01016 A22 2.14585 -0.00045 0.00000 -0.01018 -0.01091 2.13495 A23 2.05926 -0.00007 0.00000 -0.00173 -0.00237 2.05689 A24 2.05607 -0.00017 0.00000 -0.00113 -0.00178 2.05429 A25 1.70819 0.00244 0.00000 0.04898 0.04879 1.75698 A26 1.60475 -0.00286 0.00000 -0.03403 -0.03387 1.57088 A27 1.73489 0.00020 0.00000 0.00443 0.00403 1.73891 A28 2.09591 -0.00040 0.00000 -0.00792 -0.00748 2.08843 A29 2.09773 0.00022 0.00000 0.00501 0.00439 2.10212 A30 2.02450 0.00020 0.00000 -0.00565 -0.00577 2.01873 D1 1.31515 -0.00473 0.00000 -0.09420 -0.09437 1.22078 D2 -1.59781 -0.00121 0.00000 -0.02729 -0.02746 -1.62527 D3 -3.12256 -0.00286 0.00000 -0.05584 -0.05575 3.10487 D4 0.24766 0.00067 0.00000 0.01107 0.01116 0.25882 D5 -0.37564 -0.00275 0.00000 -0.08197 -0.08193 -0.45757 D6 2.99458 0.00077 0.00000 -0.01506 -0.01502 2.97956 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10723 0.00063 0.00000 0.00826 0.00874 -2.09849 D9 2.13824 0.00098 0.00000 0.02038 0.02083 2.15907 D10 -2.13824 -0.00098 0.00000 -0.02038 -0.02083 -2.15907 D11 2.03772 -0.00035 0.00000 -0.01213 -0.01209 2.02563 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10723 -0.00063 0.00000 -0.00826 -0.00874 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03772 0.00035 0.00000 0.01213 0.01209 -2.02563 D16 -1.31448 0.00467 0.00000 0.09314 0.09334 -1.22114 D17 3.03274 0.00575 0.00000 0.10723 0.10715 3.13989 D18 0.35969 0.00271 0.00000 0.08613 0.08605 0.44574 D19 1.59809 0.00113 0.00000 0.02618 0.02641 1.62450 D20 -0.33788 0.00221 0.00000 0.04027 0.04021 -0.29766 D21 -3.01093 -0.00083 0.00000 0.01917 0.01912 -2.99181 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09831 -0.00069 0.00000 -0.00477 -0.00518 2.09312 D24 -2.16185 -0.00071 0.00000 -0.01134 -0.01073 -2.17258 D25 2.16185 0.00071 0.00000 0.01134 0.01073 2.17258 D26 -2.02303 0.00002 0.00000 0.00656 0.00555 -2.01748 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09831 0.00069 0.00000 0.00477 0.00518 -2.09312 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02303 -0.00002 0.00000 -0.00656 -0.00555 2.01748 D31 1.31448 -0.00467 0.00000 -0.09314 -0.09334 1.22114 D32 -1.59809 -0.00113 0.00000 -0.02618 -0.02641 -1.62450 D33 -0.35969 -0.00271 0.00000 -0.08613 -0.08605 -0.44574 D34 3.01093 0.00083 0.00000 -0.01917 -0.01912 2.99181 D35 -3.03274 -0.00575 0.00000 -0.10723 -0.10715 -3.13989 D36 0.33788 -0.00221 0.00000 -0.04027 -0.04021 0.29766 D37 -1.31515 0.00473 0.00000 0.09420 0.09437 -1.22078 D38 0.37564 0.00275 0.00000 0.08197 0.08193 0.45757 D39 3.12256 0.00286 0.00000 0.05584 0.05575 -3.10487 D40 1.59781 0.00121 0.00000 0.02729 0.02746 1.62527 D41 -2.99458 -0.00077 0.00000 0.01506 0.01502 -2.97956 D42 -0.24766 -0.00067 0.00000 -0.01107 -0.01116 -0.25882 Item Value Threshold Converged? Maximum Force 0.007084 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.134850 0.001800 NO RMS Displacement 0.053794 0.001200 NO Predicted change in Energy=-6.401184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299877 2.150397 -1.026944 2 6 0 -0.844299 0.927727 -1.473549 3 6 0 -0.878534 -0.203275 -0.687237 4 6 0 0.687145 0.294342 0.823265 5 6 0 1.080575 1.539507 0.383490 6 6 0 0.266801 2.648332 0.484521 7 1 0 -1.228048 3.018943 -1.652780 8 1 0 -0.208495 0.917502 -2.341286 9 1 0 1.917782 1.593293 -0.289943 10 1 0 -0.484478 2.687877 1.250342 11 1 0 0.590531 3.596939 0.101709 12 1 0 -2.051275 2.189904 -0.261239 13 1 0 -0.517924 -1.141171 -1.063694 14 1 0 -1.602811 -0.276043 0.102268 15 1 0 -0.051186 0.217107 1.599211 16 1 0 1.343723 -0.549487 0.732346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379105 0.000000 3 C 2.415099 1.377906 0.000000 4 C 3.288841 2.832288 2.231724 0.000000 5 C 2.833561 2.743722 2.832288 1.377906 0.000000 6 C 2.233147 2.833561 3.288841 2.415099 1.379105 7 H 1.072941 2.133676 3.381881 4.149966 3.415387 8 H 2.106808 1.075788 2.107361 3.347369 3.077823 9 H 3.347666 3.077823 3.347369 2.107361 1.075788 10 H 2.477860 3.263002 3.502606 2.698908 2.125930 11 H 2.634385 3.415387 4.149966 3.381881 2.133676 12 H 1.073529 2.125930 2.698908 3.502606 3.263002 13 H 3.383374 2.134207 1.073037 2.659606 3.440287 14 H 2.693419 2.123112 1.073867 2.467605 3.252056 15 H 3.491924 3.252056 2.467605 1.073867 2.123112 16 H 4.168105 3.440287 2.659606 1.073037 2.134207 6 7 8 9 10 6 C 0.000000 7 H 2.634385 0.000000 8 H 3.347666 2.435074 0.000000 9 H 2.106808 3.712957 3.030801 0.000000 10 H 1.073529 3.015065 4.013749 3.056377 0.000000 11 H 1.072941 2.592208 3.712957 2.435074 1.816974 12 H 2.477860 1.816974 3.056377 4.013749 2.233318 13 H 4.168105 4.261202 2.442565 3.742813 4.474090 14 H 3.491924 3.752010 3.056080 4.005349 3.369505 15 H 2.693419 4.450926 4.005349 3.056080 2.532618 16 H 3.383374 5.003651 3.742813 2.442565 3.753819 11 12 13 14 15 11 H 0.000000 12 H 3.015065 0.000000 13 H 5.003651 3.753819 0.000000 14 H 4.450926 2.532618 1.812427 0.000000 15 H 3.752010 3.369505 3.025529 2.211691 0.000000 16 H 4.261202 4.474090 2.653597 3.025529 1.812427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711773 0.992751 1.116574 2 6 0 -0.383111 0.194009 1.371861 3 6 0 -0.383111 -1.159907 1.115862 4 6 0 -0.383111 -1.159907 -1.115862 5 6 0 -0.383111 0.194009 -1.371861 6 6 0 0.711773 0.992751 -1.116574 7 1 0 0.667363 2.049632 1.296104 8 1 0 -1.332912 0.678359 1.515400 9 1 0 -1.332912 0.678359 -1.515400 10 1 0 1.695110 0.562039 -1.116659 11 1 0 0.667363 2.049632 -1.296104 12 1 0 1.695110 0.562039 1.116659 13 1 0 -1.250385 -1.755515 1.326799 14 1 0 0.547526 -1.695634 1.105845 15 1 0 0.547526 -1.695634 -1.105845 16 1 0 -1.250385 -1.755515 -1.326799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079248 3.6392675 2.3367934 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.4260143205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972319 0.000000 0.000000 0.233659 Ang= 27.03 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.600780597 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008687374 -0.000905891 0.003969631 2 6 -0.009595704 -0.000231421 -0.001948155 3 6 0.005674722 0.002734058 0.004174956 4 6 -0.004731464 -0.000573323 -0.005864499 5 6 0.001772447 0.003381699 0.009019365 6 6 -0.003350572 -0.004731891 -0.007644079 7 1 -0.000397404 -0.000267660 -0.000247318 8 1 -0.000678290 -0.000361894 -0.000466545 9 1 0.000545678 0.000027117 0.000714289 10 1 0.001467537 0.000512209 0.001071847 11 1 0.000312395 -0.000042065 0.000437467 12 1 -0.001155201 -0.000321372 -0.001458462 13 1 0.001485383 0.000498270 0.000205395 14 1 -0.001469465 -0.000333177 -0.001768002 15 1 0.001760278 0.000693327 0.001347920 16 1 -0.000327716 -0.000077984 -0.001543809 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595704 RMS 0.003276435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207870 RMS 0.001076966 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 --- -0.08546 0.00600 0.01513 0.01624 0.02014 Eigenvalues --- 0.02165 0.03902 0.04814 0.05198 0.05261 Eigenvalues --- 0.06096 0.06104 0.06338 0.06493 0.06761 Eigenvalues --- 0.07420 0.07870 0.08075 0.08217 0.08316 Eigenvalues --- 0.08784 0.09348 0.11496 0.15197 0.15324 Eigenvalues --- 0.15341 0.18907 0.21835 0.36029 0.36029 Eigenvalues --- 0.36031 0.36041 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.36391 0.38963 0.39444 Eigenvalues --- 0.41483 0.458681000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62287 -0.59456 -0.14741 -0.14741 0.13343 R10 A25 A1 A10 A16 1 0.13343 -0.10918 -0.10918 0.10827 0.10827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05847 -0.14741 0.00070 -0.08546 2 R2 -0.61288 0.62287 0.00000 0.00600 3 R3 0.00369 -0.00055 0.00000 0.01513 4 R4 0.00306 -0.00065 -0.00701 0.01624 5 R5 -0.05882 0.13343 0.00000 0.02014 6 R6 -0.00001 -0.00099 -0.00394 0.02165 7 R7 0.60965 -0.59456 0.00000 0.03902 8 R8 -0.00376 0.00192 0.00114 0.04814 9 R9 -0.00312 0.00041 0.00000 0.05198 10 R10 -0.05882 0.13343 0.00186 0.05261 11 R11 -0.00312 0.00041 0.00000 0.06096 12 R12 -0.00376 0.00192 0.00052 0.06104 13 R13 0.05847 -0.14741 0.00000 0.06338 14 R14 -0.00001 -0.00099 -0.00045 0.06493 15 R15 0.00306 -0.00065 0.00000 0.06761 16 R16 0.00369 -0.00055 -0.00040 0.07420 17 A1 0.11564 -0.10918 0.00000 0.07870 18 A2 -0.02476 0.02344 -0.00001 0.08075 19 A3 -0.02653 0.02484 0.00000 0.08217 20 A4 -0.00759 0.01520 -0.00156 0.08316 21 A5 0.04830 -0.04079 0.00000 0.08784 22 A6 -0.01340 0.00754 -0.00060 0.09348 23 A7 -0.00018 0.00509 -0.00060 0.11496 24 A8 -0.01056 0.00293 0.00000 0.15197 25 A9 0.01054 -0.00996 0.00000 0.15324 26 A10 -0.11466 0.10827 -0.00008 0.15341 27 A11 0.02776 -0.02293 0.00000 0.18907 28 A12 0.02636 -0.02465 -0.00079 0.21835 29 A13 0.00723 -0.02688 0.00000 0.36029 30 A14 -0.04972 0.04051 0.00000 0.36029 31 A15 0.01477 -0.00608 -0.00010 0.36031 32 A16 -0.11466 0.10827 -0.00040 0.36041 33 A17 -0.04972 0.04051 0.00012 0.36058 34 A18 0.00723 -0.02688 0.00000 0.36059 35 A19 0.02636 -0.02465 0.00000 0.36059 36 A20 0.02776 -0.02293 -0.00018 0.36061 37 A21 0.01477 -0.00608 0.00000 0.36367 38 A22 -0.00018 0.00509 0.00000 0.36391 39 A23 0.01054 -0.00996 -0.00175 0.38963 40 A24 -0.01056 0.00293 0.00000 0.39444 41 A25 0.11564 -0.10918 0.00000 0.41483 42 A26 0.04830 -0.04079 -0.00494 0.45868 43 A27 -0.00759 0.01520 0.000001000.00000 44 A28 -0.02653 0.02484 0.000001000.00000 45 A29 -0.02476 0.02344 0.000001000.00000 46 A30 -0.01340 0.00754 0.000001000.00000 47 D1 0.05865 -0.05753 0.000001000.00000 48 D2 0.05772 -0.04827 0.000001000.00000 49 D3 0.11824 -0.10394 0.000001000.00000 50 D4 0.11731 -0.09467 0.000001000.00000 51 D5 -0.06016 0.04903 0.000001000.00000 52 D6 -0.06110 0.05830 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00392 -0.00453 0.000001000.00000 55 D9 0.00906 -0.00576 0.000001000.00000 56 D10 -0.00906 0.00576 0.000001000.00000 57 D11 -0.00514 0.00122 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00392 0.00453 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00514 -0.00122 0.000001000.00000 62 D16 0.06047 -0.05495 0.000001000.00000 63 D17 0.12007 -0.08784 0.000001000.00000 64 D18 -0.05865 0.05003 0.000001000.00000 65 D19 0.05802 -0.06215 0.000001000.00000 66 D20 0.11762 -0.09505 0.000001000.00000 67 D21 -0.06110 0.04282 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00512 -0.00596 0.000001000.00000 70 D24 0.01003 -0.00567 0.000001000.00000 71 D25 -0.01003 0.00567 0.000001000.00000 72 D26 -0.00490 -0.00030 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00512 0.00596 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00490 0.00030 0.000001000.00000 77 D31 -0.06047 0.05495 0.000001000.00000 78 D32 -0.05802 0.06215 0.000001000.00000 79 D33 0.05865 -0.05003 0.000001000.00000 80 D34 0.06110 -0.04282 0.000001000.00000 81 D35 -0.12007 0.08784 0.000001000.00000 82 D36 -0.11762 0.09505 0.000001000.00000 83 D37 -0.05865 0.05753 0.000001000.00000 84 D38 0.06016 -0.04903 0.000001000.00000 85 D39 -0.11824 0.10394 0.000001000.00000 86 D40 -0.05772 0.04827 0.000001000.00000 87 D41 0.06110 -0.05830 0.000001000.00000 88 D42 -0.11731 0.09467 0.000001000.00000 RFO step: Lambda0=5.722307066D-06 Lambda=-3.32888903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03314913 RMS(Int)= 0.00101963 Iteration 2 RMS(Cart)= 0.00156309 RMS(Int)= 0.00032091 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00032091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032091 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60613 -0.00321 0.00000 -0.00097 -0.00096 2.60517 R2 4.22004 -0.00140 0.00000 -0.12732 -0.12727 4.09277 R3 2.02756 -0.00010 0.00000 0.00014 0.00014 2.02770 R4 2.02868 -0.00024 0.00000 -0.00036 -0.00036 2.02831 R5 2.60386 -0.00145 0.00000 0.00182 0.00181 2.60567 R6 2.03294 -0.00002 0.00000 0.00076 0.00076 2.03370 R7 4.21735 -0.00224 0.00000 -0.13681 -0.13686 4.08049 R8 2.02775 -0.00001 0.00000 -0.00019 -0.00019 2.02756 R9 2.02931 -0.00029 0.00000 -0.00123 -0.00123 2.02808 R10 2.60386 -0.00145 0.00000 0.00182 0.00181 2.60567 R11 2.02931 -0.00029 0.00000 -0.00123 -0.00123 2.02808 R12 2.02775 -0.00001 0.00000 -0.00019 -0.00019 2.02756 R13 2.60613 -0.00321 0.00000 -0.00097 -0.00096 2.60517 R14 2.03294 -0.00002 0.00000 0.00076 0.00076 2.03370 R15 2.02868 -0.00024 0.00000 -0.00036 -0.00036 2.02831 R16 2.02756 -0.00010 0.00000 0.00014 0.00014 2.02770 A1 1.75698 0.00114 0.00000 0.04310 0.04286 1.79984 A2 2.10212 -0.00033 0.00000 -0.00545 -0.00662 2.09549 A3 2.08843 -0.00035 0.00000 -0.00985 -0.01047 2.07796 A4 1.73891 0.00058 0.00000 0.01748 0.01746 1.75637 A5 1.57088 -0.00007 0.00000 0.00094 0.00121 1.57209 A6 2.01873 -0.00001 0.00000 -0.01062 -0.01108 2.00765 A7 2.13495 -0.00062 0.00000 -0.01203 -0.01266 2.12228 A8 2.05429 0.00013 0.00000 -0.00058 -0.00105 2.05323 A9 2.05689 0.00003 0.00000 -0.00208 -0.00253 2.05436 A10 1.75767 0.00118 0.00000 0.04480 0.04454 1.80221 A11 2.10468 -0.00029 0.00000 -0.00806 -0.00809 2.09659 A12 2.08509 -0.00041 0.00000 -0.00713 -0.00783 2.07727 A13 1.76866 -0.00047 0.00000 -0.01714 -0.01689 1.75178 A14 1.56147 0.00020 0.00000 0.01061 0.01073 1.57220 A15 2.01016 0.00031 0.00000 -0.00185 -0.00200 2.00816 A16 1.75767 0.00118 0.00000 0.04480 0.04454 1.80221 A17 1.56147 0.00020 0.00000 0.01061 0.01073 1.57220 A18 1.76866 -0.00047 0.00000 -0.01714 -0.01689 1.75178 A19 2.08509 -0.00041 0.00000 -0.00713 -0.00783 2.07727 A20 2.10468 -0.00029 0.00000 -0.00806 -0.00809 2.09659 A21 2.01016 0.00031 0.00000 -0.00185 -0.00200 2.00816 A22 2.13495 -0.00062 0.00000 -0.01203 -0.01266 2.12228 A23 2.05689 0.00003 0.00000 -0.00208 -0.00253 2.05436 A24 2.05429 0.00013 0.00000 -0.00058 -0.00105 2.05323 A25 1.75698 0.00114 0.00000 0.04310 0.04286 1.79984 A26 1.57088 -0.00007 0.00000 0.00094 0.00121 1.57209 A27 1.73891 0.00058 0.00000 0.01748 0.01746 1.75637 A28 2.08843 -0.00035 0.00000 -0.00985 -0.01047 2.07796 A29 2.10212 -0.00033 0.00000 -0.00545 -0.00662 2.09549 A30 2.01873 -0.00001 0.00000 -0.01062 -0.01108 2.00765 D1 1.22078 -0.00206 0.00000 -0.08323 -0.08334 1.13745 D2 -1.62527 -0.00029 0.00000 -0.02585 -0.02592 -1.65119 D3 3.10487 -0.00071 0.00000 -0.03472 -0.03495 3.06993 D4 0.25882 0.00106 0.00000 0.02267 0.02246 0.28128 D5 -0.45757 -0.00257 0.00000 -0.10743 -0.10721 -0.56479 D6 2.97956 -0.00080 0.00000 -0.05005 -0.04980 2.92976 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00025 0.00000 0.00514 0.00522 -2.09327 D9 2.15907 0.00022 0.00000 0.01432 0.01475 2.17382 D10 -2.15907 -0.00022 0.00000 -0.01432 -0.01475 -2.17382 D11 2.02563 0.00003 0.00000 -0.00918 -0.00954 2.01609 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00025 0.00000 -0.00514 -0.00522 2.09327 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02563 -0.00003 0.00000 0.00918 0.00954 -2.01609 D16 -1.22114 0.00204 0.00000 0.08236 0.08249 -1.13865 D17 3.13989 0.00192 0.00000 0.07558 0.07570 -3.06760 D18 0.44574 0.00286 0.00000 0.11933 0.11917 0.56490 D19 1.62450 0.00029 0.00000 0.02514 0.02527 1.64977 D20 -0.29766 0.00016 0.00000 0.01836 0.01849 -0.27917 D21 -2.99181 0.00110 0.00000 0.06210 0.06195 -2.92986 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09312 -0.00027 0.00000 -0.00063 -0.00021 2.09291 D24 -2.17258 0.00005 0.00000 -0.00168 -0.00147 -2.17405 D25 2.17258 -0.00005 0.00000 0.00168 0.00147 2.17405 D26 -2.01748 -0.00032 0.00000 0.00105 0.00125 -2.01623 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09312 0.00027 0.00000 0.00063 0.00021 -2.09291 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01748 0.00032 0.00000 -0.00105 -0.00125 2.01623 D31 1.22114 -0.00204 0.00000 -0.08236 -0.08249 1.13865 D32 -1.62450 -0.00029 0.00000 -0.02514 -0.02527 -1.64977 D33 -0.44574 -0.00286 0.00000 -0.11933 -0.11917 -0.56490 D34 2.99181 -0.00110 0.00000 -0.06210 -0.06195 2.92986 D35 -3.13989 -0.00192 0.00000 -0.07558 -0.07570 3.06760 D36 0.29766 -0.00016 0.00000 -0.01836 -0.01849 0.27917 D37 -1.22078 0.00206 0.00000 0.08323 0.08334 -1.13745 D38 0.45757 0.00257 0.00000 0.10743 0.10721 0.56479 D39 -3.10487 0.00071 0.00000 0.03472 0.03495 -3.06993 D40 1.62527 0.00029 0.00000 0.02585 0.02592 1.65119 D41 -2.97956 0.00080 0.00000 0.05005 0.04980 -2.92976 D42 -0.25882 -0.00106 0.00000 -0.02267 -0.02246 -0.28128 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.117465 0.001800 NO RMS Displacement 0.033234 0.001200 NO Predicted change in Energy=-1.910595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270844 2.154887 -1.008765 2 6 0 -0.871305 0.922191 -1.479256 3 6 0 -0.852428 -0.190435 -0.665026 4 6 0 0.662443 0.291034 0.796458 5 6 0 1.087304 1.544693 0.410329 6 6 0 0.248586 2.637805 0.457117 7 1 0 -1.213653 3.017280 -1.644666 8 1 0 -0.270655 0.899206 -2.371931 9 1 0 1.951637 1.605513 -0.227957 10 1 0 -0.502777 2.686032 1.222089 11 1 0 0.583570 3.588489 0.089221 12 1 0 -2.024153 2.202496 -0.245672 13 1 0 -0.473236 -1.122983 -1.036186 14 1 0 -1.582227 -0.275534 0.117239 15 1 0 -0.065241 0.206607 1.580764 16 1 0 1.312608 -0.555391 0.686722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378598 0.000000 3 C 2.407024 1.378863 0.000000 4 C 3.235796 2.815957 2.159300 0.000000 5 C 2.819047 2.791808 2.815957 1.378863 0.000000 6 C 2.165800 2.819047 3.235796 2.407024 1.378598 7 H 1.073015 2.129310 3.373368 4.112328 3.418468 8 H 2.106024 1.076187 2.106966 3.358457 3.162543 9 H 3.360931 3.162543 3.358457 2.106966 1.076187 10 H 2.418419 3.247185 3.457964 2.697205 2.118955 11 H 2.588366 3.418468 4.112328 3.373368 2.129310 12 H 1.073338 2.118955 2.697205 3.457964 3.247185 13 H 3.373627 2.130142 1.072936 2.578331 3.412357 14 H 2.696626 2.118667 1.073214 2.412649 3.244306 15 H 3.457591 3.244306 2.412649 1.073214 2.118667 16 H 4.110293 3.412357 2.578331 1.072936 2.130142 6 7 8 9 10 6 C 0.000000 7 H 2.588366 0.000000 8 H 3.360931 2.429897 0.000000 9 H 2.106024 3.744224 3.167661 0.000000 10 H 1.073338 2.972095 4.020399 3.048656 0.000000 11 H 1.073015 2.561768 3.744224 2.429897 1.810516 12 H 2.418419 1.810516 3.048656 4.020399 2.168574 13 H 4.110293 4.249734 2.431975 3.738707 4.428235 14 H 3.457591 3.752703 3.048968 4.018170 3.340176 15 H 2.696626 4.429687 4.018170 3.048968 2.543154 16 H 3.373627 4.957957 3.738707 2.431975 3.753540 11 12 13 14 15 11 H 0.000000 12 H 2.972095 0.000000 13 H 4.957957 3.753540 0.000000 14 H 4.429687 2.543154 1.810640 0.000000 15 H 3.752703 3.340176 2.963561 2.162316 0.000000 16 H 4.249734 4.428235 2.545547 2.963561 1.810640 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178566 1.203590 1.082900 2 6 0 -0.415964 -0.000193 1.395904 3 6 0 0.178566 -1.203431 1.079650 4 6 0 0.178566 -1.203431 -1.079650 5 6 0 -0.415964 -0.000193 -1.395904 6 6 0 0.178566 1.203590 -1.082900 7 1 0 -0.335367 2.124479 1.280884 8 1 0 -1.475616 0.000225 1.583830 9 1 0 -1.475616 0.000225 -1.583830 10 1 0 1.249724 1.271950 -1.084287 11 1 0 -0.335367 2.124479 -1.280884 12 1 0 1.249724 1.271950 1.084287 13 1 0 -0.335390 -2.125247 1.272773 14 1 0 1.249637 -1.271202 1.081158 15 1 0 1.249637 -1.271202 -1.081158 16 1 0 -0.335390 -2.125247 -1.272773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505038 3.7145369 2.3672931 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.5945210712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972589 0.000000 0.000000 -0.232530 Ang= -26.89 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602580990 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001578073 0.001431439 0.001539649 2 6 -0.000237867 0.000478592 -0.001000386 3 6 0.002740546 -0.000574424 0.002825006 4 6 -0.002460256 -0.002227386 -0.002192512 5 6 0.000796586 0.000807371 -0.000002388 6 6 -0.001885319 0.000330675 -0.001801688 7 1 -0.000421323 0.000150843 -0.000530872 8 1 0.000132602 -0.000042639 0.000103273 9 1 -0.000082662 -0.000111056 -0.000104405 10 1 0.000651105 0.000511606 0.000991977 11 1 0.000450373 0.000427893 0.000310104 12 1 -0.001091930 -0.000042380 -0.000689630 13 1 -0.000651930 -0.000489409 -0.000725650 14 1 -0.001303598 -0.000675376 -0.000803056 15 1 0.000953550 0.000042010 0.001374547 16 1 0.000832050 -0.000017759 0.000706031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825006 RMS 0.001121584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047566 RMS 0.000642681 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 --- -0.08545 0.00595 0.01433 0.01583 0.02048 Eigenvalues --- 0.02137 0.04078 0.04614 0.05218 0.05241 Eigenvalues --- 0.05934 0.06350 0.06392 0.06520 0.06584 Eigenvalues --- 0.07458 0.07881 0.08198 0.08331 0.08503 Eigenvalues --- 0.08754 0.09691 0.11767 0.15063 0.15063 Eigenvalues --- 0.15853 0.19203 0.21790 0.36029 0.36029 Eigenvalues --- 0.36031 0.36043 0.36058 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.36391 0.38938 0.39443 Eigenvalues --- 0.41534 0.459571000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62298 -0.59892 -0.14712 -0.14712 0.13309 R10 A10 A16 A25 A1 1 0.13309 0.10793 0.10793 -0.10771 -0.10771 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05835 -0.14712 0.00031 -0.08545 2 R2 -0.61259 0.62298 0.00000 0.00595 3 R3 0.00371 -0.00058 0.00000 0.01433 4 R4 0.00308 -0.00067 -0.00137 0.01583 5 R5 -0.05849 0.13309 0.00000 0.02048 6 R6 0.00000 -0.00097 0.00065 0.02137 7 R7 0.61093 -0.59892 0.00000 0.04078 8 R8 -0.00374 0.00188 -0.00016 0.04614 9 R9 -0.00311 0.00037 0.00000 0.05218 10 R10 -0.05849 0.13309 -0.00026 0.05241 11 R11 -0.00311 0.00037 0.00031 0.05934 12 R12 -0.00374 0.00188 0.00000 0.06350 13 R13 0.05835 -0.14712 0.00000 0.06392 14 R14 0.00000 -0.00097 0.00059 0.06520 15 R15 0.00308 -0.00067 0.00000 0.06584 16 R16 0.00371 -0.00058 0.00281 0.07458 17 A1 0.11555 -0.10771 0.00000 0.07881 18 A2 -0.02947 0.02649 0.00021 0.08198 19 A3 -0.03111 0.02819 0.00000 0.08331 20 A4 -0.00646 0.01512 -0.00202 0.08503 21 A5 0.04922 -0.04116 0.00000 0.08754 22 A6 -0.01595 0.01005 -0.00003 0.09691 23 A7 -0.00008 0.00545 0.00097 0.11767 24 A8 -0.00999 0.00206 -0.00019 0.15063 25 A9 0.00995 -0.01012 0.00000 0.15063 26 A10 -0.11510 0.10793 0.00000 0.15853 27 A11 0.02932 -0.02422 0.00000 0.19203 28 A12 0.03116 -0.02785 0.00267 0.21790 29 A13 0.00619 -0.02537 0.00000 0.36029 30 A14 -0.04961 0.04028 0.00000 0.36029 31 A15 0.01578 -0.00719 0.00020 0.36031 32 A16 -0.11510 0.10793 0.00050 0.36043 33 A17 -0.04961 0.04028 0.00042 0.36058 34 A18 0.00619 -0.02537 0.00000 0.36059 35 A19 0.03116 -0.02785 0.00000 0.36059 36 A20 0.02932 -0.02422 0.00073 0.36063 37 A21 0.01578 -0.00719 0.00000 0.36367 38 A22 -0.00008 0.00545 -0.00005 0.36391 39 A23 0.00995 -0.01012 -0.00050 0.38938 40 A24 -0.00999 0.00206 0.00000 0.39443 41 A25 0.11555 -0.10771 0.00000 0.41534 42 A26 0.04922 -0.04116 0.00348 0.45957 43 A27 -0.00646 0.01512 0.000001000.00000 44 A28 -0.03111 0.02819 0.000001000.00000 45 A29 -0.02947 0.02649 0.000001000.00000 46 A30 -0.01595 0.01005 0.000001000.00000 47 D1 0.05807 -0.05788 0.000001000.00000 48 D2 0.05653 -0.04748 0.000001000.00000 49 D3 0.11793 -0.10278 0.000001000.00000 50 D4 0.11638 -0.09238 0.000001000.00000 51 D5 -0.05898 0.04589 0.000001000.00000 52 D6 -0.06052 0.05628 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00325 -0.00347 0.000001000.00000 55 D9 0.00987 -0.00653 0.000001000.00000 56 D10 -0.00987 0.00653 0.000001000.00000 57 D11 -0.00661 0.00305 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00325 0.00347 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00661 -0.00305 0.000001000.00000 62 D16 0.05896 -0.05153 0.000001000.00000 63 D17 0.11896 -0.08492 0.000001000.00000 64 D18 -0.05817 0.05134 0.000001000.00000 65 D19 0.05665 -0.05957 0.000001000.00000 66 D20 0.11665 -0.09296 0.000001000.00000 67 D21 -0.06048 0.04329 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00298 -0.00308 0.000001000.00000 70 D24 0.00954 -0.00448 0.000001000.00000 71 D25 -0.00954 0.00448 0.000001000.00000 72 D26 -0.00656 0.00140 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00298 0.00308 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00656 -0.00140 0.000001000.00000 77 D31 -0.05896 0.05153 0.000001000.00000 78 D32 -0.05665 0.05957 0.000001000.00000 79 D33 0.05817 -0.05134 0.000001000.00000 80 D34 0.06048 -0.04329 0.000001000.00000 81 D35 -0.11896 0.08492 0.000001000.00000 82 D36 -0.11665 0.09296 0.000001000.00000 83 D37 -0.05807 0.05788 0.000001000.00000 84 D38 0.05898 -0.04589 0.000001000.00000 85 D39 -0.11793 0.10278 0.000001000.00000 86 D40 -0.05653 0.04748 0.000001000.00000 87 D41 0.06052 -0.05628 0.000001000.00000 88 D42 -0.11638 0.09238 0.000001000.00000 RFO step: Lambda0=1.128814563D-06 Lambda=-3.67342478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849937 RMS(Int)= 0.00010544 Iteration 2 RMS(Cart)= 0.00008154 RMS(Int)= 0.00005725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005725 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60517 0.00136 0.00000 0.00426 0.00426 2.60944 R2 4.09277 -0.00049 0.00000 -0.03853 -0.03853 4.05424 R3 2.02770 0.00041 0.00000 0.00142 0.00142 2.02912 R4 2.02831 0.00027 0.00000 0.00091 0.00091 2.02922 R5 2.60567 0.00205 0.00000 0.00539 0.00539 2.61107 R6 2.03370 -0.00001 0.00000 -0.00002 -0.00002 2.03368 R7 4.08049 -0.00058 0.00000 -0.03296 -0.03296 4.04752 R8 2.02756 0.00045 0.00000 0.00148 0.00148 2.02904 R9 2.02808 0.00035 0.00000 0.00110 0.00110 2.02918 R10 2.60567 0.00205 0.00000 0.00539 0.00539 2.61107 R11 2.02808 0.00035 0.00000 0.00110 0.00110 2.02918 R12 2.02756 0.00045 0.00000 0.00148 0.00148 2.02904 R13 2.60517 0.00136 0.00000 0.00426 0.00426 2.60944 R14 2.03370 -0.00001 0.00000 -0.00002 -0.00002 2.03368 R15 2.02831 0.00027 0.00000 0.00091 0.00091 2.02922 R16 2.02770 0.00041 0.00000 0.00142 0.00142 2.02912 A1 1.79984 -0.00055 0.00000 0.00264 0.00263 1.80247 A2 2.09549 -0.00010 0.00000 -0.00450 -0.00457 2.09092 A3 2.07796 -0.00011 0.00000 -0.00225 -0.00236 2.07560 A4 1.75637 0.00031 0.00000 0.00710 0.00713 1.76350 A5 1.57209 0.00115 0.00000 0.01563 0.01563 1.58772 A6 2.00765 -0.00019 0.00000 -0.00506 -0.00521 2.00244 A7 2.12228 0.00144 0.00000 0.00591 0.00589 2.12817 A8 2.05323 -0.00061 0.00000 -0.00338 -0.00338 2.04986 A9 2.05436 -0.00076 0.00000 -0.00485 -0.00485 2.04952 A10 1.80221 -0.00060 0.00000 0.00144 0.00142 1.80364 A11 2.09659 -0.00025 0.00000 -0.00636 -0.00644 2.09015 A12 2.07727 -0.00014 0.00000 -0.00222 -0.00237 2.07490 A13 1.75178 0.00062 0.00000 0.00844 0.00847 1.76025 A14 1.57220 0.00135 0.00000 0.02000 0.02000 1.59220 A15 2.00816 -0.00022 0.00000 -0.00511 -0.00535 2.00282 A16 1.80221 -0.00060 0.00000 0.00144 0.00142 1.80364 A17 1.57220 0.00135 0.00000 0.02000 0.02000 1.59220 A18 1.75178 0.00062 0.00000 0.00844 0.00847 1.76025 A19 2.07727 -0.00014 0.00000 -0.00222 -0.00237 2.07490 A20 2.09659 -0.00025 0.00000 -0.00636 -0.00644 2.09015 A21 2.00816 -0.00022 0.00000 -0.00511 -0.00535 2.00282 A22 2.12228 0.00144 0.00000 0.00591 0.00589 2.12817 A23 2.05436 -0.00076 0.00000 -0.00485 -0.00485 2.04952 A24 2.05323 -0.00061 0.00000 -0.00338 -0.00338 2.04986 A25 1.79984 -0.00055 0.00000 0.00264 0.00263 1.80247 A26 1.57209 0.00115 0.00000 0.01563 0.01563 1.58772 A27 1.75637 0.00031 0.00000 0.00710 0.00713 1.76350 A28 2.07796 -0.00011 0.00000 -0.00225 -0.00236 2.07560 A29 2.09549 -0.00010 0.00000 -0.00450 -0.00457 2.09092 A30 2.00765 -0.00019 0.00000 -0.00506 -0.00521 2.00244 D1 1.13745 0.00043 0.00000 -0.00714 -0.00716 1.13029 D2 -1.65119 0.00037 0.00000 0.00129 0.00128 -1.64991 D3 3.06993 0.00038 0.00000 0.00147 0.00143 3.07136 D4 0.28128 0.00032 0.00000 0.00990 0.00987 0.29116 D5 -0.56479 -0.00056 0.00000 -0.02653 -0.02651 -0.59129 D6 2.92976 -0.00062 0.00000 -0.01810 -0.01806 2.91169 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09327 -0.00012 0.00000 -0.00225 -0.00225 -2.09552 D9 2.17382 -0.00019 0.00000 -0.00099 -0.00102 2.17280 D10 -2.17382 0.00019 0.00000 0.00099 0.00102 -2.17280 D11 2.01609 0.00008 0.00000 -0.00126 -0.00123 2.01486 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09327 0.00012 0.00000 0.00225 0.00225 2.09552 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01609 -0.00008 0.00000 0.00126 0.00123 -2.01486 D16 -1.13865 -0.00041 0.00000 0.00777 0.00777 -1.13088 D17 -3.06760 -0.00064 0.00000 -0.00080 -0.00075 -3.06835 D18 0.56490 0.00079 0.00000 0.03163 0.03159 0.59650 D19 1.64977 -0.00032 0.00000 -0.00039 -0.00038 1.64939 D20 -0.27917 -0.00055 0.00000 -0.00895 -0.00891 -0.28809 D21 -2.92986 0.00088 0.00000 0.02348 0.02344 -2.90642 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09291 0.00014 0.00000 0.00335 0.00335 2.09625 D24 -2.17405 0.00025 0.00000 0.00295 0.00301 -2.17105 D25 2.17405 -0.00025 0.00000 -0.00295 -0.00301 2.17105 D26 -2.01623 -0.00011 0.00000 0.00040 0.00034 -2.01589 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09291 -0.00014 0.00000 -0.00335 -0.00335 -2.09625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01623 0.00011 0.00000 -0.00040 -0.00034 2.01589 D31 1.13865 0.00041 0.00000 -0.00777 -0.00777 1.13088 D32 -1.64977 0.00032 0.00000 0.00039 0.00038 -1.64939 D33 -0.56490 -0.00079 0.00000 -0.03163 -0.03159 -0.59650 D34 2.92986 -0.00088 0.00000 -0.02348 -0.02344 2.90642 D35 3.06760 0.00064 0.00000 0.00080 0.00075 3.06835 D36 0.27917 0.00055 0.00000 0.00895 0.00891 0.28809 D37 -1.13745 -0.00043 0.00000 0.00714 0.00716 -1.13029 D38 0.56479 0.00056 0.00000 0.02653 0.02651 0.59129 D39 -3.06993 -0.00038 0.00000 -0.00147 -0.00143 -3.07136 D40 1.65119 -0.00037 0.00000 -0.00129 -0.00128 1.64991 D41 -2.92976 0.00062 0.00000 0.01810 0.01806 -2.91169 D42 -0.28128 -0.00032 0.00000 -0.00990 -0.00987 -0.29116 Item Value Threshold Converged? Maximum Force 0.002048 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.027957 0.001800 NO RMS Displacement 0.008497 0.001200 NO Predicted change in Energy=-1.843966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264357 2.161271 -1.002529 2 6 0 -0.870294 0.923812 -1.471748 3 6 0 -0.846081 -0.192601 -0.658004 4 6 0 0.656551 0.284978 0.791673 5 6 0 1.079683 1.543570 0.409509 6 6 0 0.240768 2.639642 0.449553 7 1 0 -1.208691 3.018676 -1.646524 8 1 0 -0.269024 0.900056 -2.363971 9 1 0 1.943837 1.603366 -0.229095 10 1 0 -0.499963 2.698654 1.224744 11 1 0 0.584975 3.588754 0.083931 12 1 0 -2.030580 2.212181 -0.251931 13 1 0 -0.469795 -1.122695 -1.040378 14 1 0 -1.589415 -0.290328 0.110725 15 1 0 -0.054538 0.197499 1.591510 16 1 0 1.316553 -0.554943 0.683016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380854 0.000000 3 C 2.415443 1.381717 0.000000 4 C 3.229477 2.804004 2.141856 0.000000 5 C 2.805340 2.779503 2.804004 1.381717 0.000000 6 C 2.145410 2.805340 3.229477 2.415443 1.380854 7 H 1.073765 2.129206 3.379491 4.110601 3.411725 8 H 2.105914 1.076175 2.106471 3.345609 3.150447 9 H 3.346934 3.150447 3.345609 2.106471 1.076175 10 H 2.415331 3.249350 3.467549 2.711256 2.119932 11 H 2.576458 3.411725 4.110601 3.379491 2.129206 12 H 1.073819 2.119932 2.711256 3.467549 3.249350 13 H 3.378934 2.129476 1.073721 2.570333 3.407642 14 H 2.712072 2.120257 1.073797 2.416409 3.252159 15 H 3.471181 3.252159 2.416409 1.073797 2.120257 16 H 4.108525 3.407642 2.570333 1.073721 2.129476 6 7 8 9 10 6 C 0.000000 7 H 2.576458 0.000000 8 H 3.346934 2.426161 0.000000 9 H 2.105914 3.735055 3.154219 0.000000 10 H 1.073819 2.974708 4.020841 3.047205 0.000000 11 H 1.073765 2.556697 3.735055 2.426161 1.808542 12 H 2.415331 1.808542 3.047205 4.020841 2.181745 13 H 4.108525 4.250216 2.425640 3.730310 4.442342 14 H 3.471181 3.765950 3.047059 4.023111 3.370750 15 H 2.712072 4.447018 4.023111 3.047059 2.566846 16 H 3.378934 4.957254 3.730310 2.425640 3.765514 11 12 13 14 15 11 H 0.000000 12 H 2.974708 0.000000 13 H 4.957254 3.765514 0.000000 14 H 4.447018 2.566846 1.808707 0.000000 15 H 3.765950 3.370750 2.973582 2.187818 0.000000 16 H 4.250216 4.442342 2.546266 2.973582 1.808707 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177723 1.207670 1.072705 2 6 0 -0.412425 0.000209 1.389752 3 6 0 0.177723 -1.207772 1.070928 4 6 0 0.177723 -1.207772 -1.070928 5 6 0 -0.412425 0.000209 -1.389752 6 6 0 0.177723 1.207670 -1.072705 7 1 0 -0.340606 2.125285 1.278349 8 1 0 -1.472166 0.000063 1.577109 9 1 0 -1.472166 0.000063 -1.577109 10 1 0 1.248750 1.282893 -1.090873 11 1 0 -0.340606 2.125285 -1.278349 12 1 0 1.248750 1.282893 1.090873 13 1 0 -0.342676 -2.124928 1.273133 14 1 0 1.248568 -1.283951 1.093909 15 1 0 1.248568 -1.283951 -1.093909 16 1 0 -0.342676 -2.124928 -1.273133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294835 3.7547255 2.3755801 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.7413760291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000111 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602777409 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154016 -0.000709824 0.000327807 2 6 -0.000785990 -0.000054167 -0.001149005 3 6 0.000777499 0.000867402 0.000902809 4 6 -0.001116587 0.000265408 -0.000924526 5 6 0.001095832 0.000543929 0.000666499 6 6 -0.000086826 -0.000786370 0.000095452 7 1 -0.000007219 -0.000131491 -0.000215213 8 1 0.000523121 0.000135969 0.000144039 9 1 -0.000171147 -0.000084690 -0.000525763 10 1 0.000030128 0.000080291 0.000341881 11 1 0.000245407 -0.000051200 0.000028510 12 1 -0.000349323 -0.000040310 -0.000024197 13 1 -0.000320209 -0.000043397 -0.000374956 14 1 -0.000322060 -0.000129117 0.000070189 15 1 -0.000031297 -0.000036705 0.000350704 16 1 0.000364655 0.000174272 0.000285771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149005 RMS 0.000483866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776853 RMS 0.000235820 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08544 0.00599 0.01293 0.01426 0.02053 Eigenvalues --- 0.02237 0.04106 0.04581 0.05280 0.05292 Eigenvalues --- 0.05935 0.06310 0.06445 0.06579 0.06633 Eigenvalues --- 0.07103 0.07874 0.08169 0.08296 0.08332 Eigenvalues --- 0.08716 0.09731 0.11824 0.15035 0.15041 Eigenvalues --- 0.15891 0.19272 0.22128 0.36028 0.36029 Eigenvalues --- 0.36029 0.36035 0.36059 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.36393 0.38942 0.39388 Eigenvalues --- 0.41540 0.460491000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.61942 -0.60239 0.14622 0.14622 -0.13412 R5 A10 A16 A25 A1 1 -0.13412 -0.11102 -0.11102 0.10408 0.10408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05825 0.14622 -0.00060 -0.08544 2 R2 -0.61282 -0.60239 0.00000 0.00599 3 R3 0.00371 0.00026 -0.00058 0.01293 4 R4 0.00308 0.00033 0.00000 0.01426 5 R5 -0.05834 -0.13412 0.00000 0.02053 6 R6 0.00000 0.00082 0.00036 0.02237 7 R7 0.61168 0.61942 0.00000 0.04106 8 R8 -0.00373 -0.00220 -0.00017 0.04581 9 R9 -0.00310 -0.00072 0.00043 0.05280 10 R10 -0.05834 -0.13412 0.00000 0.05292 11 R11 -0.00310 -0.00072 0.00011 0.05935 12 R12 -0.00373 -0.00220 0.00000 0.06310 13 R13 0.05825 0.14622 0.00000 0.06445 14 R14 0.00000 0.00082 0.00018 0.06579 15 R15 0.00308 0.00033 0.00000 0.06633 16 R16 0.00371 0.00026 0.00079 0.07103 17 A1 0.11538 0.10408 0.00000 0.07874 18 A2 -0.03073 -0.02501 0.00022 0.08169 19 A3 -0.03328 -0.02849 0.00000 0.08296 20 A4 -0.00554 -0.01817 -0.00043 0.08332 21 A5 0.04913 0.03506 0.00000 0.08716 22 A6 -0.01708 -0.00847 0.00007 0.09731 23 A7 -0.00004 -0.00524 -0.00011 0.11824 24 A8 -0.00976 -0.00128 -0.00003 0.15035 25 A9 0.00972 0.01113 0.00000 0.15041 26 A10 -0.11509 -0.11102 0.00000 0.15891 27 A11 0.03067 0.02848 0.00000 0.19272 28 A12 0.03376 0.03086 -0.00139 0.22128 29 A13 0.00521 0.02194 0.00036 0.36028 30 A14 -0.04935 -0.04765 0.00000 0.36029 31 A15 0.01713 0.01065 0.00000 0.36029 32 A16 -0.11509 -0.11102 0.00037 0.36035 33 A17 -0.04935 -0.04765 0.00000 0.36059 34 A18 0.00521 0.02194 0.00000 0.36059 35 A19 0.03376 0.03086 -0.00009 0.36059 36 A20 0.03067 0.02848 -0.00003 0.36062 37 A21 0.01713 0.01065 0.00000 0.36367 38 A22 -0.00004 -0.00524 0.00028 0.36393 39 A23 0.00972 0.01113 -0.00021 0.38942 40 A24 -0.00976 -0.00128 0.00000 0.39388 41 A25 0.11538 0.10408 0.00000 0.41540 42 A26 0.04913 0.03506 -0.00077 0.46049 43 A27 -0.00554 -0.01817 0.000001000.00000 44 A28 -0.03328 -0.02849 0.000001000.00000 45 A29 -0.03073 -0.02501 0.000001000.00000 46 A30 -0.01708 -0.00847 0.000001000.00000 47 D1 0.05757 0.06420 0.000001000.00000 48 D2 0.05591 0.04742 0.000001000.00000 49 D3 0.11750 0.10313 0.000001000.00000 50 D4 0.11584 0.08635 0.000001000.00000 51 D5 -0.05864 -0.03013 0.000001000.00000 52 D6 -0.06030 -0.04691 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00270 0.00346 0.000001000.00000 55 D9 0.00982 0.00631 0.000001000.00000 56 D10 -0.00982 -0.00631 0.000001000.00000 57 D11 -0.00712 -0.00285 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00270 -0.00346 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00712 0.00285 0.000001000.00000 62 D16 0.05816 0.04380 0.000001000.00000 63 D17 0.11810 0.08108 0.000001000.00000 64 D18 -0.05801 -0.06887 0.000001000.00000 65 D19 0.05599 0.05814 0.000001000.00000 66 D20 0.11593 0.09542 0.000001000.00000 67 D21 -0.06017 -0.05453 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00231 0.00044 0.000001000.00000 70 D24 0.00947 0.00327 0.000001000.00000 71 D25 -0.00947 -0.00327 0.000001000.00000 72 D26 -0.00716 -0.00283 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00231 -0.00044 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00716 0.00283 0.000001000.00000 77 D31 -0.05816 -0.04380 0.000001000.00000 78 D32 -0.05599 -0.05814 0.000001000.00000 79 D33 0.05801 0.06887 0.000001000.00000 80 D34 0.06017 0.05453 0.000001000.00000 81 D35 -0.11810 -0.08108 0.000001000.00000 82 D36 -0.11593 -0.09542 0.000001000.00000 83 D37 -0.05757 -0.06420 0.000001000.00000 84 D38 0.05864 0.03013 0.000001000.00000 85 D39 -0.11750 -0.10313 0.000001000.00000 86 D40 -0.05591 -0.04742 0.000001000.00000 87 D41 0.06030 0.04691 0.000001000.00000 88 D42 -0.11584 -0.08635 0.000001000.00000 RFO step: Lambda0=4.199634299D-06 Lambda=-5.91974082D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318924 RMS(Int)= 0.00002133 Iteration 2 RMS(Cart)= 0.00001786 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001443 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60944 -0.00058 0.00000 0.00049 0.00049 2.60993 R2 4.05424 0.00055 0.00000 -0.01524 -0.01524 4.03900 R3 2.02912 0.00002 0.00000 0.00019 0.00019 2.02932 R4 2.02922 0.00023 0.00000 0.00094 0.00094 2.03017 R5 2.61107 -0.00022 0.00000 -0.00133 -0.00133 2.60973 R6 2.03368 0.00017 0.00000 0.00071 0.00071 2.03439 R7 4.04752 -0.00008 0.00000 -0.00386 -0.00386 4.04367 R8 2.02904 0.00006 0.00000 0.00028 0.00028 2.02931 R9 2.02918 0.00028 0.00000 0.00112 0.00112 2.03031 R10 2.61107 -0.00022 0.00000 -0.00133 -0.00133 2.60973 R11 2.02918 0.00028 0.00000 0.00112 0.00112 2.03031 R12 2.02904 0.00006 0.00000 0.00028 0.00028 2.02931 R13 2.60944 -0.00058 0.00000 0.00049 0.00049 2.60993 R14 2.03368 0.00017 0.00000 0.00071 0.00071 2.03439 R15 2.02922 0.00023 0.00000 0.00094 0.00094 2.03017 R16 2.02912 0.00002 0.00000 0.00019 0.00019 2.02932 A1 1.80247 0.00013 0.00000 0.00456 0.00458 1.80704 A2 2.09092 -0.00019 0.00000 -0.00426 -0.00428 2.08665 A3 2.07560 -0.00001 0.00000 -0.00064 -0.00068 2.07492 A4 1.76350 0.00000 0.00000 0.00156 0.00157 1.76507 A5 1.58772 0.00018 0.00000 0.00668 0.00667 1.59439 A6 2.00244 0.00005 0.00000 -0.00136 -0.00139 2.00105 A7 2.12817 -0.00078 0.00000 -0.00568 -0.00571 2.12246 A8 2.04986 0.00035 0.00000 0.00042 0.00038 2.05023 A9 2.04952 0.00034 0.00000 0.00062 0.00058 2.05010 A10 1.80364 0.00022 0.00000 0.00249 0.00250 1.80614 A11 2.09015 -0.00026 0.00000 -0.00402 -0.00403 2.08611 A12 2.07490 0.00002 0.00000 0.00054 0.00052 2.07542 A13 1.76025 0.00012 0.00000 0.00313 0.00313 1.76338 A14 1.59220 0.00014 0.00000 0.00472 0.00471 1.59691 A15 2.00282 0.00001 0.00000 -0.00156 -0.00158 2.00124 A16 1.80364 0.00022 0.00000 0.00249 0.00250 1.80614 A17 1.59220 0.00014 0.00000 0.00472 0.00471 1.59691 A18 1.76025 0.00012 0.00000 0.00313 0.00313 1.76338 A19 2.07490 0.00002 0.00000 0.00054 0.00052 2.07542 A20 2.09015 -0.00026 0.00000 -0.00402 -0.00403 2.08611 A21 2.00282 0.00001 0.00000 -0.00156 -0.00158 2.00124 A22 2.12817 -0.00078 0.00000 -0.00568 -0.00571 2.12246 A23 2.04952 0.00034 0.00000 0.00062 0.00058 2.05010 A24 2.04986 0.00035 0.00000 0.00042 0.00038 2.05023 A25 1.80247 0.00013 0.00000 0.00456 0.00458 1.80704 A26 1.58772 0.00018 0.00000 0.00668 0.00667 1.59439 A27 1.76350 0.00000 0.00000 0.00156 0.00157 1.76507 A28 2.07560 -0.00001 0.00000 -0.00064 -0.00068 2.07492 A29 2.09092 -0.00019 0.00000 -0.00426 -0.00428 2.08665 A30 2.00244 0.00005 0.00000 -0.00136 -0.00139 2.00105 D1 1.13029 0.00003 0.00000 -0.00374 -0.00373 1.12656 D2 -1.64991 0.00023 0.00000 0.01062 0.01062 -1.63929 D3 3.07136 0.00004 0.00000 -0.00059 -0.00059 3.07076 D4 0.29116 0.00023 0.00000 0.01376 0.01375 0.30491 D5 -0.59129 -0.00026 0.00000 -0.01417 -0.01416 -0.60545 D6 2.91169 -0.00007 0.00000 0.00018 0.00018 2.91188 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09552 -0.00006 0.00000 -0.00194 -0.00195 -2.09747 D9 2.17280 -0.00016 0.00000 -0.00221 -0.00222 2.17058 D10 -2.17280 0.00016 0.00000 0.00221 0.00222 -2.17058 D11 2.01486 0.00009 0.00000 0.00028 0.00027 2.01513 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09552 0.00006 0.00000 0.00194 0.00195 2.09747 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01486 -0.00009 0.00000 -0.00028 -0.00027 -2.01513 D16 -1.13088 -0.00008 0.00000 0.00478 0.00477 -1.12611 D17 -3.06835 -0.00026 0.00000 0.00103 0.00104 -3.06732 D18 0.59650 0.00022 0.00000 0.01204 0.01204 0.60853 D19 1.64939 -0.00027 0.00000 -0.00961 -0.00961 1.63978 D20 -0.28809 -0.00045 0.00000 -0.01335 -0.01335 -0.30143 D21 -2.90642 0.00003 0.00000 -0.00235 -0.00234 -2.90877 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09625 0.00009 0.00000 0.00232 0.00232 2.09857 D24 -2.17105 0.00015 0.00000 0.00213 0.00213 -2.16891 D25 2.17105 -0.00015 0.00000 -0.00213 -0.00213 2.16891 D26 -2.01589 -0.00006 0.00000 0.00018 0.00018 -2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09625 -0.00009 0.00000 -0.00232 -0.00232 -2.09857 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01589 0.00006 0.00000 -0.00018 -0.00018 2.01570 D31 1.13088 0.00008 0.00000 -0.00478 -0.00477 1.12611 D32 -1.64939 0.00027 0.00000 0.00961 0.00961 -1.63978 D33 -0.59650 -0.00022 0.00000 -0.01204 -0.01204 -0.60853 D34 2.90642 -0.00003 0.00000 0.00235 0.00234 2.90877 D35 3.06835 0.00026 0.00000 -0.00103 -0.00104 3.06732 D36 0.28809 0.00045 0.00000 0.01335 0.01335 0.30143 D37 -1.13029 -0.00003 0.00000 0.00374 0.00373 -1.12656 D38 0.59129 0.00026 0.00000 0.01417 0.01416 0.60545 D39 -3.07136 -0.00004 0.00000 0.00059 0.00059 -3.07076 D40 1.64991 -0.00023 0.00000 -0.01062 -0.01062 1.63929 D41 -2.91169 0.00007 0.00000 -0.00018 -0.00018 -2.91188 D42 -0.29116 -0.00023 0.00000 -0.01376 -0.01375 -0.30491 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.010269 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-2.748182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261559 2.160136 -0.999099 2 6 0 -0.871312 0.923238 -1.473718 3 6 0 -0.846090 -0.190286 -0.657250 4 6 0 0.655110 0.286839 0.791046 5 6 0 1.081718 1.543966 0.410483 6 6 0 0.237909 2.636709 0.447526 7 1 0 -1.206582 3.016622 -1.644544 8 1 0 -0.263590 0.901360 -2.362063 9 1 0 1.941701 1.602264 -0.234489 10 1 0 -0.498097 2.697813 1.227731 11 1 0 0.583771 3.585647 0.082714 12 1 0 -2.033124 2.209938 -0.253199 13 1 0 -0.472065 -1.120403 -1.042188 14 1 0 -1.593122 -0.289982 0.108466 15 1 0 -0.052559 0.199652 1.594737 16 1 0 1.317519 -0.551622 0.684329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381113 0.000000 3 C 2.411215 1.381011 0.000000 4 C 3.222962 2.804305 2.139816 0.000000 5 C 2.803129 2.783854 2.804305 1.381011 0.000000 6 C 2.137346 2.803129 3.222962 2.411215 1.381113 7 H 1.073867 2.126933 3.374754 4.104841 3.410010 8 H 2.106687 1.076550 2.106510 3.341219 3.147985 9 H 3.340168 3.147985 3.341219 2.106510 1.076550 10 H 2.414693 3.253649 3.466319 2.708021 2.120158 11 H 2.570534 3.410010 4.104841 3.374754 2.126933 12 H 1.074318 2.120158 2.708021 3.466319 3.253649 13 H 3.374476 2.126519 1.073867 2.571303 3.409305 14 H 2.709190 2.120429 1.074391 2.419337 3.257200 15 H 3.468885 3.257200 2.419337 1.074391 2.120429 16 H 4.103560 3.409305 2.571303 1.073867 2.126519 6 7 8 9 10 6 C 0.000000 7 H 2.570534 0.000000 8 H 3.340168 2.424542 0.000000 9 H 2.106687 3.728317 3.143429 0.000000 10 H 1.074318 2.975492 4.021052 3.048103 0.000000 11 H 1.073867 2.551974 3.728317 2.424542 1.808246 12 H 2.414693 1.808246 3.048103 4.021052 2.188032 13 H 4.103560 4.244682 2.423439 3.727139 4.442070 14 H 3.468885 3.762458 3.048026 4.024077 3.373241 15 H 2.709190 4.445226 4.024077 3.048026 2.563982 16 H 3.374476 4.952484 3.727139 2.423439 3.761725 11 12 13 14 15 11 H 0.000000 12 H 2.975492 0.000000 13 H 4.952484 3.761725 0.000000 14 H 4.445226 2.563982 1.808417 0.000000 15 H 3.762458 3.373241 2.978575 2.195924 0.000000 16 H 4.244682 4.442070 2.550879 2.978575 1.808417 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178181 1.205603 1.068673 2 6 0 -0.413214 0.000103 1.391927 3 6 0 0.178181 -1.205611 1.069908 4 6 0 0.178181 -1.205611 -1.069908 5 6 0 -0.413214 0.000103 -1.391927 6 6 0 0.178181 1.205603 -1.068673 7 1 0 -0.340724 2.122637 1.275987 8 1 0 -1.474646 0.000099 1.571714 9 1 0 -1.474646 0.000099 -1.571714 10 1 0 1.249525 1.281359 -1.094016 11 1 0 -0.340724 2.122637 -1.275987 12 1 0 1.249525 1.281359 1.094016 13 1 0 -0.342487 -2.122045 1.275440 14 1 0 1.249442 -1.282620 1.097962 15 1 0 1.249442 -1.282620 -1.097962 16 1 0 -0.342487 -2.122045 -1.275440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400891 3.7567013 2.3803271 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8604613518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602793977 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316215 0.000785652 -0.000015107 2 6 0.000639646 -0.000064533 0.000157969 3 6 -0.000132587 -0.000704556 -0.000107169 4 6 0.000320128 -0.000560670 0.000329592 5 6 -0.000119826 -0.000305915 -0.000574738 6 6 -0.000236396 0.000811021 0.000061899 7 1 -0.000037815 0.000161685 0.000020180 8 1 -0.000029128 0.000033633 0.000147499 9 1 -0.000151053 -0.000005119 0.000029870 10 1 0.000095211 -0.000066548 0.000010360 11 1 -0.000070340 0.000151348 -0.000011199 12 1 0.000012471 -0.000092845 -0.000069465 13 1 -0.000056116 -0.000188247 0.000073594 14 1 0.000224502 0.000166072 0.000086517 15 1 -0.000130609 0.000053208 -0.000256079 16 1 -0.000011873 -0.000174185 0.000116278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811021 RMS 0.000279582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789337 RMS 0.000200189 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08590 0.00599 0.00901 0.01420 0.02064 Eigenvalues --- 0.02068 0.04141 0.04523 0.05317 0.05579 Eigenvalues --- 0.05925 0.06288 0.06468 0.06656 0.06669 Eigenvalues --- 0.06867 0.07873 0.08158 0.08292 0.08328 Eigenvalues --- 0.08706 0.09763 0.11922 0.14954 0.14963 Eigenvalues --- 0.15948 0.19273 0.22659 0.36020 0.36029 Eigenvalues --- 0.36029 0.36032 0.36059 0.36059 0.36060 Eigenvalues --- 0.36082 0.36367 0.36414 0.38958 0.39397 Eigenvalues --- 0.41528 0.465381000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.61837 -0.60256 -0.14985 -0.14985 0.13145 R5 A10 A16 A25 A1 1 0.13145 0.10814 0.10814 -0.10652 -0.10652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05833 -0.14985 -0.00013 -0.08590 2 R2 -0.61172 0.61837 0.00000 0.00599 3 R3 0.00373 -0.00099 -0.00005 0.00901 4 R4 0.00310 -0.00034 0.00000 0.01420 5 R5 -0.05827 0.13145 0.00000 0.02064 6 R6 0.00000 -0.00034 0.00022 0.02068 7 R7 0.61263 -0.60256 0.00000 0.04141 8 R8 -0.00372 0.00145 -0.00024 0.04523 9 R9 -0.00309 0.00097 0.00000 0.05317 10 R10 -0.05827 0.13145 -0.00041 0.05579 11 R11 -0.00309 0.00097 0.00001 0.05925 12 R12 -0.00372 0.00145 0.00000 0.06288 13 R13 0.05833 -0.14985 0.00000 0.06468 14 R14 0.00000 -0.00034 0.00000 0.06656 15 R15 0.00310 -0.00034 -0.00023 0.06669 16 R16 0.00373 -0.00099 -0.00008 0.06867 17 A1 0.11513 -0.10652 0.00000 0.07873 18 A2 -0.03135 0.02578 0.00011 0.08158 19 A3 -0.03448 0.03149 0.00000 0.08292 20 A4 -0.00514 0.01667 0.00011 0.08328 21 A5 0.04948 -0.03923 0.00000 0.08706 22 A6 -0.01762 0.01052 0.00010 0.09763 23 A7 0.00004 0.00458 -0.00035 0.11922 24 A8 -0.00967 0.00281 -0.00003 0.14954 25 A9 0.00970 -0.00937 0.00000 0.14963 26 A10 -0.11538 0.10814 0.00000 0.15948 27 A11 0.03114 -0.02898 0.00000 0.19273 28 A12 0.03465 -0.03031 0.00088 0.22659 29 A13 0.00521 -0.02160 0.00000 0.36020 30 A14 -0.04925 0.04650 0.00000 0.36029 31 A15 0.01759 -0.01021 0.00000 0.36029 32 A16 -0.11538 0.10814 0.00002 0.36032 33 A17 -0.04925 0.04650 0.00000 0.36059 34 A18 0.00521 -0.02160 0.00000 0.36059 35 A19 0.03465 -0.03031 0.00000 0.36060 36 A20 0.03114 -0.02898 0.00026 0.36082 37 A21 0.01759 -0.01021 0.00000 0.36367 38 A22 0.00004 0.00458 -0.00024 0.36414 39 A23 0.00970 -0.00937 0.00023 0.38958 40 A24 -0.00967 0.00281 0.00000 0.39397 41 A25 0.11513 -0.10652 0.00000 0.41528 42 A26 0.04948 -0.03923 0.00143 0.46538 43 A27 -0.00514 0.01667 0.000001000.00000 44 A28 -0.03448 0.03149 0.000001000.00000 45 A29 -0.03135 0.02578 0.000001000.00000 46 A30 -0.01762 0.01052 0.000001000.00000 47 D1 0.05839 -0.05841 0.000001000.00000 48 D2 0.05620 -0.05050 0.000001000.00000 49 D3 0.11789 -0.10017 0.000001000.00000 50 D4 0.11570 -0.09225 0.000001000.00000 51 D5 -0.05783 0.04147 0.000001000.00000 52 D6 -0.06003 0.04939 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00221 -0.00354 0.000001000.00000 55 D9 0.00957 -0.00734 0.000001000.00000 56 D10 -0.00957 0.00734 0.000001000.00000 57 D11 -0.00736 0.00380 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00221 0.00354 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00736 -0.00380 0.000001000.00000 62 D16 0.05790 -0.04989 0.000001000.00000 63 D17 0.11739 -0.08495 0.000001000.00000 64 D18 -0.05830 0.06015 0.000001000.00000 65 D19 0.05612 -0.05531 0.000001000.00000 66 D20 0.11562 -0.09037 0.000001000.00000 67 D21 -0.06008 0.05473 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00208 0.00041 0.000001000.00000 70 D24 0.00952 -0.00207 0.000001000.00000 71 D25 -0.00952 0.00207 0.000001000.00000 72 D26 -0.00743 0.00248 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00208 -0.00041 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00743 -0.00248 0.000001000.00000 77 D31 -0.05790 0.04989 0.000001000.00000 78 D32 -0.05612 0.05531 0.000001000.00000 79 D33 0.05830 -0.06015 0.000001000.00000 80 D34 0.06008 -0.05473 0.000001000.00000 81 D35 -0.11739 0.08495 0.000001000.00000 82 D36 -0.11562 0.09037 0.000001000.00000 83 D37 -0.05839 0.05841 0.000001000.00000 84 D38 0.05783 -0.04147 0.000001000.00000 85 D39 -0.11789 0.10017 0.000001000.00000 86 D40 -0.05620 0.05050 0.000001000.00000 87 D41 0.06003 -0.04939 0.000001000.00000 88 D42 -0.11570 0.09225 0.000001000.00000 RFO step: Lambda0=2.002718919D-07 Lambda=-1.77102234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235069 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 0.00079 0.00000 0.00121 0.00121 2.61113 R2 4.03900 -0.00021 0.00000 -0.00266 -0.00266 4.03634 R3 2.02932 0.00011 0.00000 0.00029 0.00029 2.02961 R4 2.03017 -0.00006 0.00000 -0.00020 -0.00020 2.02997 R5 2.60973 0.00057 0.00000 0.00117 0.00117 2.61090 R6 2.03439 -0.00014 0.00000 -0.00042 -0.00042 2.03396 R7 4.04367 -0.00022 0.00000 -0.00577 -0.00577 4.03789 R8 2.02931 0.00012 0.00000 0.00031 0.00031 2.02963 R9 2.03031 -0.00011 0.00000 -0.00032 -0.00032 2.02998 R10 2.60973 0.00057 0.00000 0.00117 0.00117 2.61090 R11 2.03031 -0.00011 0.00000 -0.00032 -0.00032 2.02998 R12 2.02931 0.00012 0.00000 0.00031 0.00031 2.02963 R13 2.60993 0.00079 0.00000 0.00121 0.00121 2.61113 R14 2.03439 -0.00014 0.00000 -0.00042 -0.00042 2.03396 R15 2.03017 -0.00006 0.00000 -0.00020 -0.00020 2.02997 R16 2.02932 0.00011 0.00000 0.00029 0.00029 2.02961 A1 1.80704 -0.00021 0.00000 -0.00169 -0.00169 1.80535 A2 2.08665 0.00015 0.00000 0.00104 0.00104 2.08768 A3 2.07492 -0.00009 0.00000 -0.00087 -0.00087 2.07406 A4 1.76507 -0.00001 0.00000 -0.00010 -0.00010 1.76497 A5 1.59439 0.00016 0.00000 0.00175 0.00175 1.59614 A6 2.00105 -0.00003 0.00000 -0.00013 -0.00013 2.00092 A7 2.12246 0.00048 0.00000 0.00189 0.00189 2.12435 A8 2.05023 -0.00020 0.00000 -0.00102 -0.00102 2.04921 A9 2.05010 -0.00022 0.00000 -0.00104 -0.00104 2.04906 A10 1.80614 -0.00019 0.00000 -0.00108 -0.00108 1.80506 A11 2.08611 0.00017 0.00000 0.00167 0.00167 2.08779 A12 2.07542 -0.00004 0.00000 -0.00095 -0.00095 2.07447 A13 1.76338 0.00000 0.00000 0.00071 0.00071 1.76409 A14 1.59691 -0.00002 0.00000 -0.00114 -0.00114 1.59577 A15 2.00124 -0.00003 0.00000 -0.00004 -0.00004 2.00120 A16 1.80614 -0.00019 0.00000 -0.00108 -0.00108 1.80506 A17 1.59691 -0.00002 0.00000 -0.00114 -0.00114 1.59577 A18 1.76338 0.00000 0.00000 0.00071 0.00071 1.76409 A19 2.07542 -0.00004 0.00000 -0.00095 -0.00095 2.07447 A20 2.08611 0.00017 0.00000 0.00167 0.00167 2.08779 A21 2.00124 -0.00003 0.00000 -0.00004 -0.00004 2.00120 A22 2.12246 0.00048 0.00000 0.00189 0.00189 2.12435 A23 2.05010 -0.00022 0.00000 -0.00104 -0.00104 2.04906 A24 2.05023 -0.00020 0.00000 -0.00102 -0.00102 2.04921 A25 1.80704 -0.00021 0.00000 -0.00169 -0.00169 1.80535 A26 1.59439 0.00016 0.00000 0.00175 0.00175 1.59614 A27 1.76507 -0.00001 0.00000 -0.00010 -0.00010 1.76497 A28 2.07492 -0.00009 0.00000 -0.00087 -0.00087 2.07406 A29 2.08665 0.00015 0.00000 0.00104 0.00104 2.08768 A30 2.00105 -0.00003 0.00000 -0.00013 -0.00013 2.00092 D1 1.12656 0.00014 0.00000 0.00169 0.00169 1.12825 D2 -1.63929 0.00001 0.00000 0.00245 0.00245 -1.63684 D3 3.07076 0.00005 0.00000 0.00087 0.00087 3.07164 D4 0.30491 -0.00008 0.00000 0.00163 0.00163 0.30654 D5 -0.60545 0.00010 0.00000 0.00091 0.00091 -0.60455 D6 2.91188 -0.00003 0.00000 0.00167 0.00167 2.91355 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09747 0.00008 0.00000 0.00067 0.00067 -2.09680 D9 2.17058 0.00008 0.00000 0.00042 0.00042 2.17100 D10 -2.17058 -0.00008 0.00000 -0.00042 -0.00042 -2.17100 D11 2.01513 0.00000 0.00000 0.00025 0.00025 2.01539 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09747 -0.00008 0.00000 -0.00067 -0.00067 2.09680 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01513 0.00000 0.00000 -0.00025 -0.00025 -2.01539 D16 -1.12611 -0.00015 0.00000 -0.00200 -0.00200 -1.12811 D17 -3.06732 -0.00010 0.00000 -0.00294 -0.00294 -3.07025 D18 0.60853 -0.00030 0.00000 -0.00432 -0.00432 0.60422 D19 1.63978 -0.00002 0.00000 -0.00276 -0.00276 1.63702 D20 -0.30143 0.00003 0.00000 -0.00369 -0.00369 -0.30513 D21 -2.90877 -0.00016 0.00000 -0.00507 -0.00507 -2.91384 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09857 -0.00008 0.00000 -0.00150 -0.00150 2.09707 D24 -2.16891 -0.00011 0.00000 -0.00172 -0.00172 -2.17063 D25 2.16891 0.00011 0.00000 0.00172 0.00172 2.17063 D26 -2.01570 0.00003 0.00000 0.00022 0.00022 -2.01548 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09857 0.00008 0.00000 0.00150 0.00150 -2.09707 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 -0.00003 0.00000 -0.00022 -0.00022 2.01548 D31 1.12611 0.00015 0.00000 0.00200 0.00200 1.12811 D32 -1.63978 0.00002 0.00000 0.00276 0.00276 -1.63702 D33 -0.60853 0.00030 0.00000 0.00432 0.00432 -0.60422 D34 2.90877 0.00016 0.00000 0.00507 0.00507 2.91384 D35 3.06732 0.00010 0.00000 0.00294 0.00294 3.07025 D36 0.30143 -0.00003 0.00000 0.00369 0.00369 0.30513 D37 -1.12656 -0.00014 0.00000 -0.00169 -0.00169 -1.12825 D38 0.60545 -0.00010 0.00000 -0.00091 -0.00091 0.60455 D39 -3.07076 -0.00005 0.00000 -0.00087 -0.00087 -3.07164 D40 1.63929 -0.00001 0.00000 -0.00245 -0.00245 1.63684 D41 -2.91188 0.00003 0.00000 -0.00167 -0.00167 -2.91355 D42 -0.30491 0.00008 0.00000 -0.00163 -0.00163 -0.30654 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.008586 0.001800 NO RMS Displacement 0.002351 0.001200 NO Predicted change in Energy=-8.754172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261392 2.161405 -0.998649 2 6 0 -0.869277 0.923841 -1.471849 3 6 0 -0.844563 -0.191134 -0.656297 4 6 0 0.654495 0.285310 0.789932 5 6 0 1.079786 1.543308 0.408525 6 6 0 0.237088 2.637664 0.447021 7 1 0 -1.206477 3.018159 -1.644002 8 1 0 -0.259046 0.902860 -2.358222 9 1 0 1.937655 1.601034 -0.238935 10 1 0 -0.497435 2.698698 1.228487 11 1 0 0.582777 3.586835 0.082196 12 1 0 -2.034109 2.210299 -0.254032 13 1 0 -0.471699 -1.122033 -1.040933 14 1 0 -1.590858 -0.289588 0.110059 15 1 0 -0.054160 0.198819 1.592601 16 1 0 1.316843 -0.553584 0.684578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381752 0.000000 3 C 2.413584 1.381631 0.000000 4 C 3.223255 2.800938 2.136762 0.000000 5 C 2.800589 2.778200 2.800938 1.381631 0.000000 6 C 2.135937 2.800589 3.223255 2.413584 1.381752 7 H 1.074022 2.128265 3.377292 4.105572 3.408087 8 H 2.106435 1.076326 2.106229 3.335685 3.139671 9 H 3.335428 3.139671 3.335685 2.106229 1.076326 10 H 2.415046 3.252722 3.467569 2.709929 2.120115 11 H 2.569248 3.408087 4.105572 3.377292 2.128265 12 H 1.074215 2.120115 2.709929 3.467569 3.252722 13 H 3.377331 2.128228 1.074033 2.569240 3.407651 14 H 2.710193 2.120264 1.074221 2.415438 3.252834 15 H 3.467525 3.252834 2.415438 1.074221 2.120264 16 H 4.105084 3.407651 2.569240 1.074033 2.128228 6 7 8 9 10 6 C 0.000000 7 H 2.569248 0.000000 8 H 3.335428 2.425330 0.000000 9 H 2.106435 3.723980 3.131185 0.000000 10 H 1.074215 2.975902 4.018251 3.047599 0.000000 11 H 1.074022 2.550409 3.723980 2.425330 1.808211 12 H 2.415046 1.808211 3.047599 4.018251 2.190379 13 H 4.105084 4.247915 2.425008 3.723343 4.443976 14 H 3.467525 3.763730 3.047632 4.018290 3.372878 15 H 2.710193 4.444335 4.018290 3.047632 2.564853 16 H 3.377331 4.954471 3.723343 2.425008 3.763612 11 12 13 14 15 11 H 0.000000 12 H 2.975902 0.000000 13 H 4.954471 3.763612 0.000000 14 H 4.444335 2.564853 1.808387 0.000000 15 H 3.763730 3.372878 2.975650 2.190413 0.000000 16 H 4.247915 4.443976 2.549394 2.975650 1.808387 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178149 1.206811 1.067968 2 6 0 -0.413231 0.000005 1.389100 3 6 0 0.178149 -1.206773 1.068381 4 6 0 0.178149 -1.206773 -1.068381 5 6 0 -0.413231 0.000005 -1.389100 6 6 0 0.178149 1.206811 -1.067968 7 1 0 -0.340856 2.123987 1.275204 8 1 0 -1.474988 -0.000076 1.565592 9 1 0 -1.474988 -0.000076 -1.565592 10 1 0 1.249362 1.282304 -1.095190 11 1 0 -0.340856 2.123987 -1.275204 12 1 0 1.249362 1.282304 1.095190 13 1 0 -0.341280 -2.123928 1.274697 14 1 0 1.249358 -1.282549 1.095207 15 1 0 1.249358 -1.282549 -1.095207 16 1 0 -0.341280 -2.123928 -1.274697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332286 3.7667160 2.3824295 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8965363890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602799990 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150589 -0.000116054 -0.000061441 2 6 0.000092663 -0.000128335 -0.000021355 3 6 -0.000261663 0.000099736 -0.000274918 4 6 0.000225787 0.000254662 0.000195353 5 6 0.000061880 -0.000138119 -0.000051053 6 6 0.000092302 -0.000038857 0.000172890 7 1 0.000037019 -0.000048599 0.000011711 8 1 -0.000009123 -0.000001613 -0.000082970 9 1 0.000079156 0.000026445 0.000002198 10 1 -0.000018859 -0.000013800 0.000061184 11 1 0.000004662 -0.000058883 -0.000019506 12 1 -0.000054083 -0.000024995 0.000027203 13 1 -0.000029614 0.000062592 -0.000011946 14 1 -0.000036017 0.000026512 0.000016808 15 1 -0.000024820 0.000030070 0.000027610 16 1 -0.000008701 0.000069239 0.000008231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274918 RMS 0.000100370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377491 RMS 0.000080372 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08582 0.00600 0.01254 0.01423 0.01693 Eigenvalues --- 0.02064 0.04133 0.04236 0.05316 0.05702 Eigenvalues --- 0.06206 0.06289 0.06468 0.06654 0.06682 Eigenvalues --- 0.06946 0.07872 0.08128 0.08287 0.08503 Eigenvalues --- 0.08704 0.09751 0.11886 0.14956 0.14964 Eigenvalues --- 0.15929 0.19277 0.24589 0.36014 0.36029 Eigenvalues --- 0.36029 0.36032 0.36059 0.36059 0.36060 Eigenvalues --- 0.36175 0.36367 0.36544 0.38957 0.39381 Eigenvalues --- 0.41528 0.479241000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.63132 -0.58372 -0.15245 -0.15245 0.12893 R5 A16 A10 D4 D42 1 0.12893 0.10980 0.10980 -0.10461 0.10461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05831 -0.15245 -0.00012 -0.08582 2 R2 -0.61201 0.63132 0.00000 0.00600 3 R3 0.00373 -0.00175 -0.00002 0.01254 4 R4 0.00309 0.00005 0.00000 0.01423 5 R5 -0.05828 0.12893 0.00022 0.01693 6 R6 0.00000 0.00060 0.00000 0.02064 7 R7 0.61244 -0.58372 0.00000 0.04133 8 R8 -0.00372 0.00058 -0.00008 0.04236 9 R9 -0.00309 0.00154 0.00000 0.05316 10 R10 -0.05828 0.12893 -0.00002 0.05702 11 R11 -0.00309 0.00154 0.00015 0.06206 12 R12 -0.00372 0.00058 0.00000 0.06289 13 R13 0.05831 -0.15245 0.00000 0.06468 14 R14 0.00000 0.00060 0.00000 0.06654 15 R15 0.00309 0.00005 -0.00001 0.06682 16 R16 0.00373 -0.00175 0.00013 0.06946 17 A1 0.11514 -0.10368 0.00000 0.07872 18 A2 -0.03129 0.02440 0.00005 0.08128 19 A3 -0.03449 0.03372 0.00000 0.08287 20 A4 -0.00517 0.01670 -0.00016 0.08503 21 A5 0.04947 -0.04508 0.00000 0.08704 22 A6 -0.01763 0.01110 -0.00001 0.09751 23 A7 0.00002 0.00185 -0.00002 0.11886 24 A8 -0.00966 0.00594 -0.00001 0.14956 25 A9 0.00968 -0.00637 0.00000 0.14964 26 A10 -0.11526 0.10980 0.00000 0.15929 27 A11 0.03115 -0.03262 0.00000 0.19277 28 A12 0.03441 -0.02803 -0.00048 0.24589 29 A13 0.00525 -0.02398 0.00000 0.36014 30 A14 -0.04936 0.05016 0.00000 0.36029 31 A15 0.01756 -0.00992 0.00000 0.36029 32 A16 -0.11526 0.10980 0.00002 0.36032 33 A17 -0.04936 0.05016 0.00000 0.36059 34 A18 0.00525 -0.02398 0.00000 0.36059 35 A19 0.03441 -0.02803 0.00001 0.36060 36 A20 0.03115 -0.03262 -0.00010 0.36175 37 A21 0.01756 -0.00992 0.00000 0.36367 38 A22 0.00002 0.00185 0.00016 0.36544 39 A23 0.00968 -0.00637 0.00010 0.38957 40 A24 -0.00966 0.00594 0.00000 0.39381 41 A25 0.11514 -0.10368 0.00000 0.41528 42 A26 0.04947 -0.04508 -0.00039 0.47924 43 A27 -0.00517 0.01670 0.000001000.00000 44 A28 -0.03449 0.03372 0.000001000.00000 45 A29 -0.03129 0.02440 0.000001000.00000 46 A30 -0.01763 0.01110 0.000001000.00000 47 D1 0.05816 -0.06124 0.000001000.00000 48 D2 0.05608 -0.06414 0.000001000.00000 49 D3 0.11777 -0.10171 0.000001000.00000 50 D4 0.11569 -0.10461 0.000001000.00000 51 D5 -0.05794 0.04305 0.000001000.00000 52 D6 -0.06002 0.04014 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00219 -0.00458 0.000001000.00000 55 D9 0.00954 -0.00764 0.000001000.00000 56 D10 -0.00954 0.00764 0.000001000.00000 57 D11 -0.00736 0.00306 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00219 0.00458 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00736 -0.00306 0.000001000.00000 62 D16 0.05793 -0.04632 0.000001000.00000 63 D17 0.11756 -0.07809 0.000001000.00000 64 D18 -0.05818 0.06961 0.000001000.00000 65 D19 0.05604 -0.04089 0.000001000.00000 66 D20 0.11567 -0.07266 0.000001000.00000 67 D21 -0.06007 0.07504 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00220 0.00377 0.000001000.00000 70 D24 0.00956 0.00217 0.000001000.00000 71 D25 -0.00956 -0.00217 0.000001000.00000 72 D26 -0.00736 0.00161 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00220 -0.00377 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00736 -0.00161 0.000001000.00000 77 D31 -0.05793 0.04632 0.000001000.00000 78 D32 -0.05604 0.04089 0.000001000.00000 79 D33 0.05818 -0.06961 0.000001000.00000 80 D34 0.06007 -0.07504 0.000001000.00000 81 D35 -0.11756 0.07809 0.000001000.00000 82 D36 -0.11567 0.07266 0.000001000.00000 83 D37 -0.05816 0.06124 0.000001000.00000 84 D38 0.05794 -0.04305 0.000001000.00000 85 D39 -0.11777 0.10171 0.000001000.00000 86 D40 -0.05608 0.06414 0.000001000.00000 87 D41 0.06002 -0.04014 0.000001000.00000 88 D42 -0.11569 0.10461 0.000001000.00000 RFO step: Lambda0=1.800261036D-07 Lambda=-5.31259047D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135812 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 -0.00008 0.00000 -0.00055 -0.00055 2.61059 R2 4.03634 0.00021 0.00000 0.00808 0.00808 4.04441 R3 2.02961 -0.00004 0.00000 -0.00016 -0.00016 2.02945 R4 2.02997 0.00006 0.00000 0.00006 0.00006 2.03003 R5 2.61090 -0.00023 0.00000 -0.00042 -0.00042 2.61049 R6 2.03396 0.00006 0.00000 0.00011 0.00011 2.03407 R7 4.03789 0.00038 0.00000 0.00671 0.00671 4.04460 R8 2.02963 -0.00006 0.00000 -0.00019 -0.00019 2.02944 R9 2.02998 0.00003 0.00000 0.00002 0.00002 2.03001 R10 2.61090 -0.00023 0.00000 -0.00042 -0.00042 2.61049 R11 2.02998 0.00003 0.00000 0.00002 0.00002 2.03001 R12 2.02963 -0.00006 0.00000 -0.00019 -0.00019 2.02944 R13 2.61113 -0.00008 0.00000 -0.00055 -0.00055 2.61059 R14 2.03396 0.00006 0.00000 0.00011 0.00011 2.03407 R15 2.02997 0.00006 0.00000 0.00006 0.00006 2.03003 R16 2.02961 -0.00004 0.00000 -0.00016 -0.00016 2.02945 A1 1.80535 0.00007 0.00000 -0.00091 -0.00091 1.80444 A2 2.08768 -0.00003 0.00000 0.00031 0.00031 2.08799 A3 2.07406 -0.00001 0.00000 0.00028 0.00028 2.07434 A4 1.76497 -0.00004 0.00000 -0.00077 -0.00077 1.76420 A5 1.59614 0.00000 0.00000 -0.00057 -0.00056 1.59557 A6 2.00092 0.00002 0.00000 0.00058 0.00058 2.00150 A7 2.12435 -0.00026 0.00000 -0.00046 -0.00046 2.12389 A8 2.04921 0.00012 0.00000 0.00048 0.00048 2.04969 A9 2.04906 0.00014 0.00000 0.00066 0.00066 2.04972 A10 1.80506 0.00005 0.00000 -0.00065 -0.00065 1.80441 A11 2.08779 -0.00002 0.00000 0.00038 0.00038 2.08816 A12 2.07447 -0.00002 0.00000 -0.00004 -0.00004 2.07443 A13 1.76409 0.00000 0.00000 0.00000 0.00000 1.76409 A14 1.59577 -0.00001 0.00000 -0.00072 -0.00072 1.59505 A15 2.00120 0.00002 0.00000 0.00036 0.00036 2.00156 A16 1.80506 0.00005 0.00000 -0.00065 -0.00065 1.80441 A17 1.59577 -0.00001 0.00000 -0.00072 -0.00072 1.59505 A18 1.76409 0.00000 0.00000 0.00000 0.00000 1.76409 A19 2.07447 -0.00002 0.00000 -0.00004 -0.00004 2.07443 A20 2.08779 -0.00002 0.00000 0.00038 0.00038 2.08816 A21 2.00120 0.00002 0.00000 0.00036 0.00036 2.00156 A22 2.12435 -0.00026 0.00000 -0.00046 -0.00046 2.12389 A23 2.04906 0.00014 0.00000 0.00066 0.00066 2.04972 A24 2.04921 0.00012 0.00000 0.00048 0.00048 2.04969 A25 1.80535 0.00007 0.00000 -0.00091 -0.00091 1.80444 A26 1.59614 0.00000 0.00000 -0.00057 -0.00056 1.59557 A27 1.76497 -0.00004 0.00000 -0.00077 -0.00077 1.76420 A28 2.07406 -0.00001 0.00000 0.00028 0.00028 2.07434 A29 2.08768 -0.00003 0.00000 0.00031 0.00031 2.08799 A30 2.00092 0.00002 0.00000 0.00058 0.00058 2.00150 D1 1.12825 0.00002 0.00000 0.00183 0.00183 1.13008 D2 -1.63684 0.00000 0.00000 -0.00035 -0.00035 -1.63719 D3 3.07164 0.00001 0.00000 0.00038 0.00038 3.07202 D4 0.30654 -0.00001 0.00000 -0.00179 -0.00179 0.30475 D5 -0.60455 -0.00001 0.00000 0.00295 0.00295 -0.60159 D6 2.91355 -0.00003 0.00000 0.00078 0.00078 2.91432 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09680 0.00000 0.00000 0.00002 0.00002 -2.09678 D9 2.17100 -0.00002 0.00000 -0.00035 -0.00035 2.17065 D10 -2.17100 0.00002 0.00000 0.00035 0.00035 -2.17065 D11 2.01539 0.00002 0.00000 0.00037 0.00037 2.01576 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09680 0.00000 0.00000 -0.00002 -0.00002 2.09678 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01539 -0.00002 0.00000 -0.00037 -0.00037 -2.01576 D16 -1.12811 -0.00001 0.00000 -0.00196 -0.00196 -1.13007 D17 -3.07025 -0.00003 0.00000 -0.00168 -0.00168 -3.07193 D18 0.60422 0.00000 0.00000 -0.00322 -0.00322 0.60100 D19 1.63702 0.00001 0.00000 0.00018 0.00018 1.63719 D20 -0.30513 -0.00001 0.00000 0.00046 0.00046 -0.30467 D21 -2.91384 0.00002 0.00000 -0.00108 -0.00108 -2.91492 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09707 -0.00001 0.00000 -0.00036 -0.00036 2.09672 D24 -2.17063 0.00001 0.00000 -0.00015 -0.00015 -2.17078 D25 2.17063 -0.00001 0.00000 0.00015 0.00015 2.17078 D26 -2.01548 -0.00002 0.00000 -0.00020 -0.00020 -2.01569 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09707 0.00001 0.00000 0.00036 0.00036 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01548 0.00002 0.00000 0.00020 0.00020 2.01569 D31 1.12811 0.00001 0.00000 0.00196 0.00196 1.13007 D32 -1.63702 -0.00001 0.00000 -0.00018 -0.00018 -1.63719 D33 -0.60422 0.00000 0.00000 0.00322 0.00322 -0.60100 D34 2.91384 -0.00002 0.00000 0.00108 0.00108 2.91492 D35 3.07025 0.00003 0.00000 0.00168 0.00168 3.07193 D36 0.30513 0.00001 0.00000 -0.00046 -0.00046 0.30467 D37 -1.12825 -0.00002 0.00000 -0.00183 -0.00183 -1.13008 D38 0.60455 0.00001 0.00000 -0.00295 -0.00295 0.60159 D39 -3.07164 -0.00001 0.00000 -0.00038 -0.00038 -3.07202 D40 1.63684 0.00000 0.00000 0.00035 0.00035 1.63719 D41 -2.91355 0.00003 0.00000 -0.00078 -0.00078 -2.91432 D42 -0.30654 0.00001 0.00000 0.00179 0.00179 -0.30475 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-2.565908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262914 2.160509 -0.999934 2 6 0 -0.869366 0.923650 -1.472943 3 6 0 -0.845837 -0.191211 -0.657573 4 6 0 0.655711 0.286024 0.791058 5 6 0 1.080883 1.543494 0.408576 6 6 0 0.238564 2.637721 0.448630 7 1 0 -1.207671 3.017688 -1.644552 8 1 0 -0.259118 0.902834 -2.359380 9 1 0 1.938763 1.601383 -0.238956 10 1 0 -0.496317 2.697854 1.229869 11 1 0 0.583428 3.586950 0.083426 12 1 0 -2.035140 2.208772 -0.254723 13 1 0 -0.473403 -1.122402 -1.041642 14 1 0 -1.591832 -0.288529 0.109239 15 1 0 -0.053727 0.200324 1.593138 16 1 0 1.317605 -0.553169 0.686248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412830 1.381411 0.000000 4 C 3.225286 2.803235 2.140311 0.000000 5 C 2.803212 2.779891 2.803235 1.381411 0.000000 6 C 2.140212 2.803212 3.225286 2.412830 1.381462 7 H 1.073937 2.128120 3.376697 4.106870 3.409702 8 H 2.106525 1.076386 2.106496 3.338058 3.141279 9 H 3.338030 3.141279 3.338058 2.106496 1.076386 10 H 2.418354 3.254560 3.468616 2.708625 2.120054 11 H 2.572428 3.409702 4.106870 3.376697 2.128120 12 H 1.074244 2.120054 2.708625 3.468616 3.254560 13 H 3.376769 2.128176 1.073933 2.572421 3.409683 14 H 2.708549 2.120055 1.074234 2.417941 3.254124 15 H 3.468210 3.254124 2.417941 1.074234 2.120055 16 H 4.106864 3.409683 2.572421 1.073933 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572428 0.000000 8 H 3.338030 2.425559 0.000000 9 H 2.106525 3.725811 3.132866 0.000000 10 H 1.074244 2.978358 4.020084 3.047837 0.000000 11 H 1.073937 2.553038 3.725811 2.425559 1.808500 12 H 2.418354 1.808500 3.047837 4.020084 2.193443 13 H 4.106864 4.247704 2.425682 3.725836 4.444620 14 H 3.468210 3.762238 3.047877 4.019715 3.372603 15 H 2.708549 4.444296 4.019715 3.047877 2.562324 16 H 3.376769 4.955872 3.725836 2.425682 3.762311 11 12 13 14 15 11 H 0.000000 12 H 2.978358 0.000000 13 H 4.955872 3.762311 0.000000 14 H 4.444296 2.562324 1.808523 0.000000 15 H 3.762238 3.372603 2.977885 2.192420 0.000000 16 H 4.247704 4.444620 2.552908 2.977885 1.808523 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691675 1.004412 1.070106 2 6 0 -0.371489 0.182327 1.389946 3 6 0 -0.371489 -1.161559 1.070156 4 6 0 -0.371489 -1.161559 -1.070156 5 6 0 -0.371489 0.182327 -1.389946 6 6 0 0.691675 1.004412 -1.070106 7 1 0 0.630204 2.056532 1.276519 8 1 0 -1.324669 0.650203 1.566433 9 1 0 -1.324669 0.650203 -1.566433 10 1 0 1.686329 0.599499 -1.096722 11 1 0 0.630204 2.056532 -1.276519 12 1 0 1.686329 0.599499 1.096722 13 1 0 -1.241345 -1.756642 1.276454 14 1 0 0.557302 -1.700676 1.096210 15 1 0 0.557302 -1.700676 -1.096210 16 1 0 -1.241345 -1.756642 -1.276454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348076 3.7580552 2.3798383 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8230374231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974091 0.000000 0.000000 0.226155 Ang= 26.14 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802340 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012723 0.000035034 0.000031797 2 6 0.000135064 -0.000006309 0.000031822 3 6 -0.000039117 -0.000011351 -0.000008368 4 6 0.000010886 0.000004542 0.000039873 5 6 -0.000026135 -0.000057543 -0.000123696 6 6 -0.000041356 0.000025934 0.000004172 7 1 0.000020857 0.000007502 0.000007903 8 1 -0.000041369 -0.000013371 -0.000023514 9 1 0.000025866 0.000007999 0.000041352 10 1 -0.000032983 -0.000012109 -0.000011607 11 1 -0.000009526 -0.000002155 -0.000021409 12 1 0.000014295 0.000002917 0.000034005 13 1 0.000019862 0.000006956 -0.000000045 14 1 -0.000008727 0.000006636 0.000011436 15 1 -0.000013073 0.000005254 0.000007243 16 1 -0.000001823 0.000000064 -0.000020966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135064 RMS 0.000034450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101715 RMS 0.000016604 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08515 0.00600 0.01376 0.01424 0.01851 Eigenvalues --- 0.02063 0.04131 0.04299 0.05313 0.05682 Eigenvalues --- 0.06294 0.06397 0.06467 0.06648 0.06734 Eigenvalues --- 0.07017 0.07873 0.08203 0.08286 0.08639 Eigenvalues --- 0.08703 0.09743 0.11892 0.14966 0.14973 Eigenvalues --- 0.15916 0.19264 0.24809 0.36011 0.36029 Eigenvalues --- 0.36029 0.36033 0.36059 0.36059 0.36060 Eigenvalues --- 0.36182 0.36367 0.36572 0.38954 0.39390 Eigenvalues --- 0.41527 0.483081000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.60938 -0.60183 -0.15234 -0.15234 0.12879 R5 A16 A10 D4 D42 1 0.12879 0.11204 0.11204 -0.10262 0.10262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05831 -0.15234 -0.00006 -0.08515 2 R2 -0.61212 0.60938 0.00000 0.00600 3 R3 0.00372 -0.00166 0.00002 0.01376 4 R4 0.00309 0.00056 0.00000 0.01424 5 R5 -0.05830 0.12879 0.00005 0.01851 6 R6 0.00000 0.00082 0.00000 0.02063 7 R7 0.61221 -0.60183 0.00000 0.04131 8 R8 -0.00372 0.00064 0.00000 0.04299 9 R9 -0.00309 0.00214 0.00000 0.05313 10 R10 -0.05830 0.12879 0.00002 0.05682 11 R11 -0.00309 0.00214 0.00000 0.06294 12 R12 -0.00372 0.00064 -0.00006 0.06397 13 R13 0.05831 -0.15234 0.00000 0.06467 14 R14 0.00000 0.00082 0.00000 0.06648 15 R15 0.00309 0.00056 0.00004 0.06734 16 R16 0.00372 -0.00166 -0.00007 0.07017 17 A1 0.11520 -0.10080 0.00000 0.07873 18 A2 -0.03113 0.02225 -0.00004 0.08203 19 A3 -0.03433 0.03350 0.00000 0.08286 20 A4 -0.00527 0.01893 -0.00005 0.08639 21 A5 0.04946 -0.04288 0.00000 0.08703 22 A6 -0.01754 0.00941 0.00001 0.09743 23 A7 0.00000 0.00074 -0.00001 0.11892 24 A8 -0.00971 0.00631 0.00000 0.14966 25 A9 0.00971 -0.00659 0.00000 0.14973 26 A10 -0.11522 0.11204 0.00000 0.15916 27 A11 0.03110 -0.03586 0.00000 0.19264 28 A12 0.03427 -0.02816 -0.00002 0.24809 29 A13 0.00530 -0.02218 0.00002 0.36011 30 A14 -0.04944 0.05661 0.00000 0.36029 31 A15 0.01751 -0.01153 0.00000 0.36029 32 A16 -0.11522 0.11204 0.00000 0.36033 33 A17 -0.04944 0.05661 0.00000 0.36059 34 A18 0.00530 -0.02218 0.00000 0.36059 35 A19 0.03427 -0.02816 0.00000 0.36060 36 A20 0.03110 -0.03586 -0.00002 0.36182 37 A21 0.01751 -0.01153 0.00000 0.36367 38 A22 0.00000 0.00074 0.00000 0.36572 39 A23 0.00971 -0.00659 0.00003 0.38954 40 A24 -0.00971 0.00631 0.00000 0.39390 41 A25 0.11520 -0.10080 0.00000 0.41527 42 A26 0.04946 -0.04288 0.00004 0.48308 43 A27 -0.00527 0.01893 0.000001000.00000 44 A28 -0.03433 0.03350 0.000001000.00000 45 A29 -0.03113 0.02225 0.000001000.00000 46 A30 -0.01754 0.00941 0.000001000.00000 47 D1 0.05815 -0.06587 0.000001000.00000 48 D2 0.05615 -0.06593 0.000001000.00000 49 D3 0.11773 -0.10256 0.000001000.00000 50 D4 0.11573 -0.10262 0.000001000.00000 51 D5 -0.05804 0.03417 0.000001000.00000 52 D6 -0.06004 0.03411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00221 -0.00566 0.000001000.00000 55 D9 0.00952 -0.00779 0.000001000.00000 56 D10 -0.00952 0.00779 0.000001000.00000 57 D11 -0.00731 0.00214 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00221 0.00566 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00731 -0.00214 0.000001000.00000 62 D16 0.05811 -0.04151 0.000001000.00000 63 D17 0.11770 -0.07558 0.000001000.00000 64 D18 -0.05809 0.08333 0.000001000.00000 65 D19 0.05614 -0.03882 0.000001000.00000 66 D20 0.11574 -0.07289 0.000001000.00000 67 D21 -0.06006 0.08602 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00223 0.00567 0.000001000.00000 70 D24 0.00954 0.00411 0.000001000.00000 71 D25 -0.00954 -0.00411 0.000001000.00000 72 D26 -0.00731 0.00156 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00223 -0.00567 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00731 -0.00156 0.000001000.00000 77 D31 -0.05811 0.04151 0.000001000.00000 78 D32 -0.05614 0.03882 0.000001000.00000 79 D33 0.05809 -0.08333 0.000001000.00000 80 D34 0.06006 -0.08602 0.000001000.00000 81 D35 -0.11770 0.07558 0.000001000.00000 82 D36 -0.11574 0.07289 0.000001000.00000 83 D37 -0.05815 0.06587 0.000001000.00000 84 D38 0.05804 -0.03417 0.000001000.00000 85 D39 -0.11773 0.10256 0.000001000.00000 86 D40 -0.05615 0.06593 0.000001000.00000 87 D41 0.06004 -0.03411 0.000001000.00000 88 D42 -0.11573 0.10262 0.000001000.00000 RFO step: Lambda0=3.940324446D-08 Lambda=-3.54648772D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026720 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.35D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00004 0.00000 -0.00014 -0.00014 2.61045 R2 4.04441 -0.00010 0.00000 -0.00019 -0.00019 4.04422 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R5 2.61049 -0.00001 0.00000 0.00000 0.00000 2.61049 R6 2.03407 0.00000 0.00000 -0.00001 -0.00001 2.03407 R7 4.04460 -0.00002 0.00000 -0.00067 -0.00067 4.04393 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R10 2.61049 -0.00001 0.00000 0.00000 0.00000 2.61049 R11 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R13 2.61059 0.00004 0.00000 -0.00014 -0.00014 2.61045 R14 2.03407 0.00000 0.00000 -0.00001 -0.00001 2.03407 R15 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80444 0.00000 0.00000 -0.00015 -0.00015 1.80429 A2 2.08799 0.00000 0.00000 0.00008 0.00008 2.08807 A3 2.07434 0.00001 0.00000 0.00016 0.00016 2.07450 A4 1.76420 -0.00002 0.00000 -0.00018 -0.00018 1.76402 A5 1.59557 -0.00002 0.00000 -0.00053 -0.00053 1.59505 A6 2.00150 0.00001 0.00000 0.00020 0.00020 2.00170 A7 2.12389 -0.00001 0.00000 -0.00003 -0.00003 2.12386 A8 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A9 2.04972 0.00001 0.00000 0.00015 0.00015 2.04987 A10 1.80441 -0.00001 0.00000 -0.00006 -0.00006 1.80435 A11 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07443 0.00000 0.00000 0.00001 0.00001 2.07444 A13 1.76409 0.00000 0.00000 -0.00009 -0.00009 1.76401 A14 1.59505 0.00000 0.00000 0.00000 0.00000 1.59505 A15 2.00156 0.00001 0.00000 0.00014 0.00014 2.00170 A16 1.80441 -0.00001 0.00000 -0.00006 -0.00006 1.80435 A17 1.59505 0.00000 0.00000 0.00000 0.00000 1.59505 A18 1.76409 0.00000 0.00000 -0.00009 -0.00009 1.76401 A19 2.07443 0.00000 0.00000 0.00001 0.00001 2.07444 A20 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A21 2.00156 0.00001 0.00000 0.00014 0.00014 2.00170 A22 2.12389 -0.00001 0.00000 -0.00003 -0.00003 2.12386 A23 2.04972 0.00001 0.00000 0.00015 0.00015 2.04987 A24 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A25 1.80444 0.00000 0.00000 -0.00015 -0.00015 1.80429 A26 1.59557 -0.00002 0.00000 -0.00053 -0.00053 1.59505 A27 1.76420 -0.00002 0.00000 -0.00018 -0.00018 1.76402 A28 2.07434 0.00001 0.00000 0.00016 0.00016 2.07450 A29 2.08799 0.00000 0.00000 0.00008 0.00008 2.08807 A30 2.00150 0.00001 0.00000 0.00020 0.00020 2.00170 D1 1.13008 0.00001 0.00000 0.00022 0.00022 1.13030 D2 -1.63719 -0.00001 0.00000 -0.00078 -0.00078 -1.63796 D3 3.07202 0.00000 0.00000 -0.00007 -0.00007 3.07195 D4 0.30475 -0.00003 0.00000 -0.00107 -0.00107 0.30368 D5 -0.60159 0.00003 0.00000 0.00088 0.00088 -0.60071 D6 2.91432 0.00001 0.00000 -0.00011 -0.00011 2.91421 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00000 0.00000 0.00001 0.00001 -2.09676 D9 2.17065 0.00000 0.00000 -0.00005 -0.00005 2.17060 D10 -2.17065 0.00000 0.00000 0.00005 0.00005 -2.17060 D11 2.01576 0.00000 0.00000 0.00006 0.00006 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 0.00000 0.00000 -0.00001 -0.00001 2.09676 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01576 0.00000 0.00000 -0.00006 -0.00006 -2.01582 D16 -1.13007 -0.00001 0.00000 -0.00026 -0.00026 -1.13033 D17 -3.07193 0.00000 0.00000 -0.00007 -0.00007 -3.07201 D18 0.60100 -0.00001 0.00000 -0.00029 -0.00029 0.60071 D19 1.63719 0.00002 0.00000 0.00075 0.00075 1.63794 D20 -0.30467 0.00003 0.00000 0.00093 0.00093 -0.30374 D21 -2.91492 0.00001 0.00000 0.00071 0.00071 -2.91421 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 0.00000 0.00000 0.00000 0.00000 2.09671 D24 -2.17078 0.00000 0.00000 0.00014 0.00014 -2.17065 D25 2.17078 0.00000 0.00000 -0.00014 -0.00014 2.17065 D26 -2.01569 -0.00001 0.00000 -0.00014 -0.00014 -2.01582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00000 0.00000 0.00000 0.00000 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01569 0.00001 0.00000 0.00014 0.00014 2.01582 D31 1.13007 0.00001 0.00000 0.00026 0.00026 1.13033 D32 -1.63719 -0.00002 0.00000 -0.00075 -0.00075 -1.63794 D33 -0.60100 0.00001 0.00000 0.00029 0.00029 -0.60071 D34 2.91492 -0.00001 0.00000 -0.00071 -0.00071 2.91421 D35 3.07193 0.00000 0.00000 0.00007 0.00007 3.07201 D36 0.30467 -0.00003 0.00000 -0.00093 -0.00093 0.30374 D37 -1.13008 -0.00001 0.00000 -0.00022 -0.00022 -1.13030 D38 0.60159 -0.00003 0.00000 -0.00088 -0.00088 0.60071 D39 -3.07202 0.00000 0.00000 0.00007 0.00007 -3.07195 D40 1.63719 0.00001 0.00000 0.00078 0.00078 1.63796 D41 -2.91432 -0.00001 0.00000 0.00011 0.00011 -2.91421 D42 -0.30475 0.00003 0.00000 0.00107 0.00107 -0.30368 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.576288D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.5477 1.5533 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5533 3.5477 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3867 70.0917 111.3381 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6331 121.8683 109.9765 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8511 121.8232 109.9695 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0813 110.0497 108.3461 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4197 91.0964 109.4079 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6773 116.3083 107.7164 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6899 124.8095 124.8095 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4386 119.6793 115.5032 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4401 115.5032 119.6793 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3851 111.3381 70.0917 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.643 109.9765 121.8683 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8563 109.9695 121.8232 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0751 108.3461 110.0497 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3898 109.4079 91.0964 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6807 107.7164 116.3083 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 111.3381 70.0917 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3898 109.4079 91.0964 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0751 108.3461 110.0497 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8563 109.9695 121.8232 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.643 109.9765 121.8683 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6807 107.7164 116.3083 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6899 124.8095 124.8095 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4401 115.5032 119.6793 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4386 119.6793 115.5032 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3867 70.0917 111.3381 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4197 91.0964 109.4079 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0813 110.0497 108.3461 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8511 121.8232 109.9695 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6331 121.8683 109.9765 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6773 116.3083 107.7164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7491 77.3176 100.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8038 -101.6085 -78.9663 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0138 179.1001 -139.8968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4609 0.174 41.1369 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4688 -1.0986 -21.4342 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9783 179.9753 159.5996 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1365 -123.641 -121.7608 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.369 117.7478 121.0618 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.369 -117.7478 -121.0618 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4945 118.6112 117.1774 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1365 123.641 121.7608 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4945 -118.6112 -117.1774 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7483 -100.0 -77.3176 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0088 139.8968 -179.1001 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4348 21.4342 1.0986 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8043 78.9663 101.6085 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4563 -41.1369 -0.174 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0126 -159.5996 -179.9753 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.133 121.7608 123.641 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3767 -121.0618 -117.7478 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3767 121.0618 117.7478 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4903 -117.1774 -118.6112 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.133 -121.7608 -123.641 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4903 117.1774 118.6112 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7483 100.0 77.3176 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8043 -78.9663 -101.6085 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4348 -21.4342 -1.0986 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0126 159.5996 179.9753 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0088 -139.8968 179.1001 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4563 41.1369 0.174 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7491 -77.3176 -100.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4688 1.0986 21.4342 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0138 -179.1001 139.8968 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8038 101.6085 78.9663 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9783 -179.9753 -159.5996 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4609 -0.174 -41.1369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262914 2.160509 -0.999934 2 6 0 -0.869366 0.923650 -1.472943 3 6 0 -0.845837 -0.191211 -0.657573 4 6 0 0.655711 0.286024 0.791058 5 6 0 1.080883 1.543494 0.408576 6 6 0 0.238564 2.637721 0.448630 7 1 0 -1.207671 3.017688 -1.644552 8 1 0 -0.259118 0.902834 -2.359380 9 1 0 1.938763 1.601383 -0.238956 10 1 0 -0.496317 2.697854 1.229869 11 1 0 0.583428 3.586950 0.083426 12 1 0 -2.035140 2.208772 -0.254723 13 1 0 -0.473403 -1.122402 -1.041642 14 1 0 -1.591832 -0.288529 0.109239 15 1 0 -0.053727 0.200324 1.593138 16 1 0 1.317605 -0.553169 0.686248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412830 1.381411 0.000000 4 C 3.225286 2.803235 2.140311 0.000000 5 C 2.803212 2.779891 2.803235 1.381411 0.000000 6 C 2.140212 2.803212 3.225286 2.412830 1.381462 7 H 1.073937 2.128120 3.376697 4.106870 3.409702 8 H 2.106525 1.076386 2.106496 3.338058 3.141279 9 H 3.338030 3.141279 3.338058 2.106496 1.076386 10 H 2.418354 3.254560 3.468616 2.708625 2.120054 11 H 2.572428 3.409702 4.106870 3.376697 2.128120 12 H 1.074244 2.120054 2.708625 3.468616 3.254560 13 H 3.376769 2.128176 1.073933 2.572421 3.409683 14 H 2.708549 2.120055 1.074234 2.417941 3.254124 15 H 3.468210 3.254124 2.417941 1.074234 2.120055 16 H 4.106864 3.409683 2.572421 1.073933 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572428 0.000000 8 H 3.338030 2.425559 0.000000 9 H 2.106525 3.725811 3.132866 0.000000 10 H 1.074244 2.978358 4.020084 3.047837 0.000000 11 H 1.073937 2.553038 3.725811 2.425559 1.808500 12 H 2.418354 1.808500 3.047837 4.020084 2.193443 13 H 4.106864 4.247704 2.425682 3.725836 4.444620 14 H 3.468210 3.762238 3.047877 4.019715 3.372603 15 H 2.708549 4.444296 4.019715 3.047877 2.562324 16 H 3.376769 4.955872 3.725836 2.425682 3.762311 11 12 13 14 15 11 H 0.000000 12 H 2.978358 0.000000 13 H 4.955872 3.762311 0.000000 14 H 4.444296 2.562324 1.808523 0.000000 15 H 3.762238 3.372603 2.977885 2.192420 0.000000 16 H 4.247704 4.444620 2.552908 2.977885 1.808523 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691675 1.004412 1.070106 2 6 0 -0.371489 0.182327 1.389946 3 6 0 -0.371489 -1.161559 1.070156 4 6 0 -0.371489 -1.161559 -1.070156 5 6 0 -0.371489 0.182327 -1.389946 6 6 0 0.691675 1.004412 -1.070106 7 1 0 0.630204 2.056532 1.276519 8 1 0 -1.324669 0.650203 1.566433 9 1 0 -1.324669 0.650203 -1.566433 10 1 0 1.686329 0.599499 -1.096722 11 1 0 0.630204 2.056532 -1.276519 12 1 0 1.686329 0.599499 1.096722 13 1 0 -1.241345 -1.756642 1.276454 14 1 0 0.557302 -1.700676 1.096210 15 1 0 0.557302 -1.700676 -1.096210 16 1 0 -1.241345 -1.756642 -1.276454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348076 3.7580552 2.3798383 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03912 -0.94466 -0.87858 Alpha occ. eigenvalues -- -0.77582 -0.72508 -0.66471 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52280 -0.50446 -0.48523 Alpha occ. eigenvalues -- -0.47659 -0.31347 -0.29220 Alpha virt. eigenvalues -- 0.14564 0.17061 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35700 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38921 0.42530 0.43029 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84098 0.87175 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00483 1.01018 1.07040 Alpha virt. eigenvalues -- 1.08302 1.09478 1.12993 1.16174 1.18644 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31744 1.32581 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37345 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43861 1.46662 1.47394 1.61228 1.78579 Alpha virt. eigenvalues -- 1.84834 1.86644 1.97386 2.11035 2.63461 Alpha virt. eigenvalues -- 2.69536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341912 0.439160 -0.105781 -0.020003 -0.032973 0.081365 2 C 0.439160 5.281867 0.439302 -0.032959 -0.085964 -0.032973 3 C -0.105781 0.439302 5.341997 0.081136 -0.032959 -0.020003 4 C -0.020003 -0.032959 0.081136 5.341997 0.439302 -0.105781 5 C -0.032973 -0.085964 -0.032959 0.439302 5.281867 0.439160 6 C 0.081365 -0.032973 -0.020003 -0.105781 0.439160 5.341912 7 H 0.392457 -0.044238 0.003248 0.000120 0.000416 -0.009488 8 H -0.043501 0.407752 -0.043502 0.000474 -0.000291 0.000476 9 H 0.000476 -0.000291 0.000474 -0.043502 0.407752 -0.043501 10 H -0.016247 -0.000075 0.000332 0.000902 -0.054299 0.395156 11 H -0.009488 0.000416 0.000120 0.003248 -0.044238 0.392457 12 H 0.395156 -0.054299 0.000902 0.000332 -0.000075 -0.016247 13 H 0.003246 -0.044224 0.392458 -0.009481 0.000415 0.000120 14 H 0.000905 -0.054299 0.395167 -0.016264 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016264 0.395167 -0.054299 0.000905 16 H 0.000120 0.000415 -0.009481 0.392458 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043501 0.000476 -0.016247 -0.009488 0.395156 2 C -0.044238 0.407752 -0.000291 -0.000075 0.000416 -0.054299 3 C 0.003248 -0.043502 0.000474 0.000332 0.000120 0.000902 4 C 0.000120 0.000474 -0.043502 0.000902 0.003248 0.000332 5 C 0.000416 -0.000291 0.407752 -0.054299 -0.044238 -0.000075 6 C -0.009488 0.000476 -0.043501 0.395156 0.392457 -0.016247 7 H 0.468381 -0.002374 -0.000007 0.000226 -0.000079 -0.023500 8 H -0.002374 0.469844 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469844 0.002376 -0.002374 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477465 -0.023500 -0.001567 11 H -0.000079 -0.000007 -0.002374 -0.023500 0.468381 0.000226 12 H -0.023500 0.002376 -0.000006 -0.001567 0.000226 0.477465 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002376 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000905 0.000333 0.000120 2 C -0.044224 -0.054299 -0.000075 0.000415 3 C 0.392458 0.395167 -0.016264 -0.009481 4 C -0.009481 -0.016264 0.395167 0.392458 5 C 0.000415 -0.000075 -0.054299 -0.044224 6 C 0.000120 0.000333 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468342 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477457 -0.001571 0.000226 15 H 0.000226 -0.001571 0.477457 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468342 Mulliken charges: 1 1 C -0.427137 2 C -0.219516 3 C -0.427146 4 C -0.427146 5 C -0.219516 6 C -0.427137 7 H 0.214932 8 H 0.208725 9 H 0.208725 10 H 0.217594 11 H 0.214932 12 H 0.217594 13 H 0.214945 14 H 0.217603 15 H 0.217603 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010791 3 C 0.005403 4 C 0.005403 5 C -0.010791 6 C 0.005388 Electronic spatial extent (au): = 587.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= -0.0702 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0610 YY= -35.7976 ZZ= -44.8226 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0961 ZZ= -5.9289 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 1.3877 ZZZ= 0.0000 XYY= -0.2877 XXY= -1.3885 XXZ= 0.0000 XZZ= -2.0081 YZZ= 0.9898 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5425 YYYY= -267.2895 ZZZZ= -435.2702 XXXY= -44.7514 XXXZ= 0.0000 YYYX= -41.7359 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2823 XXZZ= -83.8693 YYZZ= -108.6215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0009 N-N= 2.288230374231D+02 E-N=-9.959912581708D+02 KE= 2.312133673548D+02 Symmetry A' KE= 1.154370352771D+02 Symmetry A" KE= 1.157763320777D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|AS12713|12-Nov-2015 |0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-1.2629141206,2.1605086833,-0.9999340323| C,-0.8693659521,0.9236495062,-1.4729432502|C,-0.845837435,-0.191210895 5,-0.6575728097|C,0.6557106944,0.2860236939,0.7910584357|C,1.080883497 2,1.5434941031,0.408576385|C,0.2385644887,2.6377211771,0.448630143|H,- 1.2076711003,3.0176878563,-1.6445521769|H,-0.2591179677,0.9028343166,- 2.3593804002|H,1.9387627993,1.6013831707,-0.2389563589|H,-0.4963166687 ,2.6978540631,1.2298693556|H,0.5834282673,3.5869500427,0.0834260721|H, -2.0351398999,2.208772389,-0.2547233593|H,-0.4734028001,-1.1224017759, -1.0416418613|H,-1.5918323612,-0.2885292192,0.1092385504|H,-0.05372729 6,0.2003242014,1.5931384086|H,1.3176048287,-0.5531687466,0.686247882|| Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028023|RMSD=2.333e-009|RM SF=3.445e-005|Dipole=-0.0431182,-0.0012023,0.0450894|Quadrupole=-1.121 9308,2.026976,-0.9050451,-1.0629828,-3.0559246,-1.0181171|PG=CS [X(C6H 10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 14:00:06 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: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2629141206,2.1605086833,-0.9999340323 C,0,-0.8693659521,0.9236495062,-1.4729432502 C,0,-0.845837435,-0.1912108955,-0.6575728097 C,0,0.6557106944,0.2860236939,0.7910584357 C,0,1.0808834972,1.5434941031,0.408576385 C,0,0.2385644887,2.6377211771,0.448630143 H,0,-1.2076711003,3.0176878563,-1.6445521769 H,0,-0.2591179677,0.9028343166,-2.3593804002 H,0,1.9387627993,1.6013831707,-0.2389563589 H,0,-0.4963166687,2.6978540631,1.2298693556 H,0,0.5834282673,3.5869500427,0.0834260721 H,0,-2.0351398999,2.208772389,-0.2547233593 H,0,-0.4734028001,-1.1224017759,-1.0416418613 H,0,-1.5918323612,-0.2885292192,0.1092385504 H,0,-0.053727296,0.2003242014,1.5931384086 H,0,1.3176048287,-0.5531687466,0.686247882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 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) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 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) 103.3867 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6331 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8511 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0813 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4197 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6773 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6899 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4386 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4401 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3851 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.643 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8563 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0751 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3898 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6807 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3851 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3898 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0751 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8563 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.643 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6807 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6899 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4401 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4386 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3867 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4197 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0813 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8511 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6331 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6773 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7491 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8038 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0138 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4609 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4688 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9783 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1365 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.369 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.369 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4945 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1365 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4945 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7483 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0088 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4348 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8043 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4563 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0126 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.133 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3767 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3767 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4903 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.133 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4903 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7483 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8043 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4348 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0126 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0088 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4563 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7491 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4688 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0138 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8038 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9783 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4609 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 -1.262914 2.160509 -0.999934 2 6 0 -0.869366 0.923650 -1.472943 3 6 0 -0.845837 -0.191211 -0.657573 4 6 0 0.655711 0.286024 0.791058 5 6 0 1.080883 1.543494 0.408576 6 6 0 0.238564 2.637721 0.448630 7 1 0 -1.207671 3.017688 -1.644552 8 1 0 -0.259118 0.902834 -2.359380 9 1 0 1.938763 1.601383 -0.238956 10 1 0 -0.496317 2.697854 1.229869 11 1 0 0.583428 3.586950 0.083426 12 1 0 -2.035140 2.208772 -0.254723 13 1 0 -0.473403 -1.122402 -1.041642 14 1 0 -1.591832 -0.288529 0.109239 15 1 0 -0.053727 0.200324 1.593138 16 1 0 1.317605 -0.553169 0.686248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381462 0.000000 3 C 2.412830 1.381411 0.000000 4 C 3.225286 2.803235 2.140311 0.000000 5 C 2.803212 2.779891 2.803235 1.381411 0.000000 6 C 2.140212 2.803212 3.225286 2.412830 1.381462 7 H 1.073937 2.128120 3.376697 4.106870 3.409702 8 H 2.106525 1.076386 2.106496 3.338058 3.141279 9 H 3.338030 3.141279 3.338058 2.106496 1.076386 10 H 2.418354 3.254560 3.468616 2.708625 2.120054 11 H 2.572428 3.409702 4.106870 3.376697 2.128120 12 H 1.074244 2.120054 2.708625 3.468616 3.254560 13 H 3.376769 2.128176 1.073933 2.572421 3.409683 14 H 2.708549 2.120055 1.074234 2.417941 3.254124 15 H 3.468210 3.254124 2.417941 1.074234 2.120055 16 H 4.106864 3.409683 2.572421 1.073933 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572428 0.000000 8 H 3.338030 2.425559 0.000000 9 H 2.106525 3.725811 3.132866 0.000000 10 H 1.074244 2.978358 4.020084 3.047837 0.000000 11 H 1.073937 2.553038 3.725811 2.425559 1.808500 12 H 2.418354 1.808500 3.047837 4.020084 2.193443 13 H 4.106864 4.247704 2.425682 3.725836 4.444620 14 H 3.468210 3.762238 3.047877 4.019715 3.372603 15 H 2.708549 4.444296 4.019715 3.047877 2.562324 16 H 3.376769 4.955872 3.725836 2.425682 3.762311 11 12 13 14 15 11 H 0.000000 12 H 2.978358 0.000000 13 H 4.955872 3.762311 0.000000 14 H 4.444296 2.562324 1.808523 0.000000 15 H 3.762238 3.372603 2.977885 2.192420 0.000000 16 H 4.247704 4.444620 2.552908 2.977885 1.808523 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691675 1.004412 1.070106 2 6 0 -0.371489 0.182327 1.389946 3 6 0 -0.371489 -1.161559 1.070156 4 6 0 -0.371489 -1.161559 -1.070156 5 6 0 -0.371489 0.182327 -1.389946 6 6 0 0.691675 1.004412 -1.070106 7 1 0 0.630204 2.056532 1.276519 8 1 0 -1.324669 0.650203 1.566433 9 1 0 -1.324669 0.650203 -1.566433 10 1 0 1.686329 0.599499 -1.096722 11 1 0 0.630204 2.056532 -1.276519 12 1 0 1.686329 0.599499 1.096722 13 1 0 -1.241345 -1.756642 1.276454 14 1 0 0.557302 -1.700676 1.096210 15 1 0 0.557302 -1.700676 -1.096210 16 1 0 -1.241345 -1.756642 -1.276454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348076 3.7580552 2.3798383 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8230374231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_numbering_QST2_Proper.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802340 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 symmetry-blocked form, NReq=5785819. 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= 2.71D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-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= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.78D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-12 3.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 4.74D-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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.47D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.81D-07 9.65D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.71D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.08D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03912 -0.94466 -0.87858 Alpha occ. eigenvalues -- -0.77582 -0.72508 -0.66471 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52280 -0.50446 -0.48523 Alpha occ. eigenvalues -- -0.47659 -0.31347 -0.29220 Alpha virt. eigenvalues -- 0.14564 0.17061 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35700 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38921 0.42530 0.43029 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84098 0.87175 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00483 1.01018 1.07040 Alpha virt. eigenvalues -- 1.08302 1.09478 1.12993 1.16174 1.18644 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31744 1.32581 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37345 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43861 1.46662 1.47394 1.61228 1.78579 Alpha virt. eigenvalues -- 1.84834 1.86644 1.97386 2.11035 2.63461 Alpha virt. eigenvalues -- 2.69536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341912 0.439160 -0.105781 -0.020003 -0.032973 0.081365 2 C 0.439160 5.281867 0.439302 -0.032959 -0.085964 -0.032973 3 C -0.105781 0.439302 5.341997 0.081136 -0.032959 -0.020003 4 C -0.020003 -0.032959 0.081136 5.341997 0.439302 -0.105781 5 C -0.032973 -0.085964 -0.032959 0.439302 5.281867 0.439160 6 C 0.081365 -0.032973 -0.020003 -0.105781 0.439160 5.341912 7 H 0.392457 -0.044238 0.003248 0.000120 0.000416 -0.009488 8 H -0.043501 0.407752 -0.043502 0.000474 -0.000291 0.000476 9 H 0.000476 -0.000291 0.000474 -0.043502 0.407752 -0.043501 10 H -0.016247 -0.000075 0.000332 0.000902 -0.054299 0.395156 11 H -0.009488 0.000416 0.000120 0.003248 -0.044238 0.392457 12 H 0.395156 -0.054299 0.000902 0.000332 -0.000075 -0.016247 13 H 0.003246 -0.044224 0.392458 -0.009481 0.000415 0.000120 14 H 0.000905 -0.054299 0.395167 -0.016264 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016264 0.395167 -0.054299 0.000905 16 H 0.000120 0.000415 -0.009481 0.392458 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043501 0.000476 -0.016247 -0.009488 0.395156 2 C -0.044238 0.407752 -0.000291 -0.000075 0.000416 -0.054299 3 C 0.003248 -0.043502 0.000474 0.000332 0.000120 0.000902 4 C 0.000120 0.000474 -0.043502 0.000902 0.003248 0.000332 5 C 0.000416 -0.000291 0.407752 -0.054299 -0.044238 -0.000075 6 C -0.009488 0.000476 -0.043501 0.395156 0.392457 -0.016247 7 H 0.468381 -0.002374 -0.000007 0.000226 -0.000079 -0.023500 8 H -0.002374 0.469844 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469844 0.002376 -0.002374 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477465 -0.023500 -0.001567 11 H -0.000079 -0.000007 -0.002374 -0.023500 0.468381 0.000226 12 H -0.023500 0.002376 -0.000006 -0.001567 0.000226 0.477465 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002376 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000905 0.000333 0.000120 2 C -0.044224 -0.054299 -0.000075 0.000415 3 C 0.392458 0.395167 -0.016264 -0.009481 4 C -0.009481 -0.016264 0.395167 0.392458 5 C 0.000415 -0.000075 -0.054299 -0.044224 6 C 0.000120 0.000333 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468342 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477457 -0.001571 0.000226 15 H 0.000226 -0.001571 0.477457 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468342 Mulliken charges: 1 1 C -0.427137 2 C -0.219516 3 C -0.427146 4 C -0.427146 5 C -0.219516 6 C -0.427137 7 H 0.214932 8 H 0.208725 9 H 0.208725 10 H 0.217594 11 H 0.214932 12 H 0.217594 13 H 0.214945 14 H 0.217603 15 H 0.217603 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010791 3 C 0.005403 4 C 0.005403 5 C -0.010791 6 C 0.005388 APT charges: 1 1 C 0.064557 2 C -0.168939 3 C 0.064424 4 C 0.064424 5 C -0.168939 6 C 0.064557 7 H 0.004859 8 H 0.022868 9 H 0.022868 10 H 0.003621 11 H 0.004859 12 H 0.003621 13 H 0.004931 14 H 0.003679 15 H 0.003679 16 H 0.004931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073037 2 C -0.146071 3 C 0.073034 4 C 0.073034 5 C -0.146071 6 C 0.073037 Electronic spatial extent (au): = 587.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= -0.0702 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0610 YY= -35.7976 ZZ= -44.8226 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0961 ZZ= -5.9289 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 1.3877 ZZZ= 0.0000 XYY= -0.2877 XXY= -1.3885 XXZ= 0.0000 XZZ= -2.0081 YZZ= 0.9898 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5425 YYYY= -267.2895 ZZZZ= -435.2702 XXXY= -44.7514 XXXZ= 0.0000 YYYX= -41.7359 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2823 XXZZ= -83.8693 YYZZ= -108.6215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0009 N-N= 2.288230374231D+02 E-N=-9.959912581761D+02 KE= 2.312133673560D+02 Symmetry A' KE= 1.154370352756D+02 Symmetry A" KE= 1.157763320804D+02 Exact polarizability: 54.977 9.452 69.602 0.000 0.000 63.758 Approx polarizability: 52.753 10.504 69.008 0.000 0.000 59.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.7495 -4.7903 -0.0008 0.0001 0.0012 3.7449 Low frequencies --- 4.6847 155.3221 381.7174 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4892520 0.9980726 6.2467275 Diagonal vibrational hyperpolarizability: 4.9831556 -10.8262775 0.0000000 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 -- -839.7495 155.3220 381.7174 Red. masses -- 8.4583 2.2249 5.3947 Frc consts -- 3.5142 0.0316 0.4631 IR Inten -- 1.6292 0.0000 0.0611 Raman Activ -- 26.9894 0.1939 42.1124 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1590 441.7576 459.0915 Red. masses -- 4.5462 2.1415 2.1542 Frc consts -- 0.4183 0.2462 0.2675 IR Inten -- 0.0000 12.2167 0.0032 Raman Activ -- 21.0843 18.1996 1.7929 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.06 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.06 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.15 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.15 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.7348 494.0606 858.3077 Red. masses -- 1.7178 1.8138 1.4368 Frc consts -- 0.2139 0.2608 0.6236 IR Inten -- 2.7797 0.0411 0.1261 Raman Activ -- 0.6352 8.1821 5.1377 Depolar (P) -- 0.7500 0.1993 0.7301 Depolar (U) -- 0.8571 0.3323 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.01 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.38 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.38 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.38 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.21 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.21 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.2559 871.9924 885.8790 Red. masses -- 1.2602 1.4576 1.0880 Frc consts -- 0.5559 0.6530 0.5031 IR Inten -- 15.8788 71.7273 7.4708 Raman Activ -- 1.1328 6.2596 0.6310 Depolar (P) -- 0.7499 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.07 0.04 -0.29 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 0.00 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.00 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.07 0.04 0.29 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.29 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.29 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.1158 1085.2040 1105.8355 Red. masses -- 1.2294 1.0424 1.8287 Frc consts -- 0.6972 0.7233 1.3176 IR Inten -- 0.0000 0.0000 2.6607 Raman Activ -- 0.7828 3.8271 7.1615 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.08 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.08 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.1873 1131.1222 1160.6682 Red. masses -- 1.0767 1.9126 1.2584 Frc consts -- 0.7946 1.4417 0.9988 IR Inten -- 0.2039 26.5386 0.1529 Raman Activ -- 0.0001 0.1134 19.2481 Depolar (P) -- 0.7112 0.7500 0.3205 Depolar (U) -- 0.8312 0.8571 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.03 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.03 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6138 1188.1574 1198.0922 Red. masses -- 1.2212 1.2195 1.2365 Frc consts -- 0.9725 1.0143 1.0457 IR Inten -- 31.5449 0.0001 0.0001 Raman Activ -- 2.9696 5.4471 6.9596 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.06 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.06 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.3626 1396.6206 1403.1163 Red. masses -- 1.2709 1.4492 2.0931 Frc consts -- 1.1115 1.6654 2.4279 IR Inten -- 20.2835 3.5567 2.1082 Raman Activ -- 3.2398 7.0402 2.6153 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 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6198 1423.7316 1583.0950 Red. masses -- 1.8764 1.3468 1.3350 Frc consts -- 2.2217 1.6084 1.9712 IR Inten -- 0.1070 0.0000 10.4180 Raman Activ -- 9.9399 8.8826 0.0173 Depolar (P) -- 0.0501 0.7500 0.7497 Depolar (U) -- 0.0954 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.21 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.21 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.28 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.28 0.08 28 29 30 A" A" A' Frequencies -- 1599.8365 1671.5027 1687.1353 Red. masses -- 1.1982 1.2690 1.4865 Frc consts -- 1.8069 2.0889 2.4929 IR Inten -- 0.0000 0.5769 0.5877 Raman Activ -- 9.3403 3.5419 22.6254 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.06 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 0.00 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.06 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.06 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.00 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.06 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.37 -0.05 0.06 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.40 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.37 -0.05 -0.06 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.40 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.14 0.10 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.13 0.20 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.13 0.20 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.14 0.10 0.06 31 32 33 A' A" A" Frequencies -- 1687.2025 1747.6462 3301.9361 Red. masses -- 1.2542 2.8548 1.0714 Frc consts -- 2.1036 5.1373 6.8824 IR Inten -- 7.9256 0.0000 0.5027 Raman Activ -- 11.3495 22.2381 20.7683 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 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.02 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.08 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.08 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.02 0.00 7 1 0.29 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.25 -0.05 8 1 0.06 0.03 0.00 -0.17 -0.34 0.00 -0.49 0.24 0.09 9 1 0.06 0.03 0.00 0.17 0.34 0.00 0.49 -0.24 0.09 10 1 0.06 0.23 -0.04 -0.06 -0.30 0.01 0.17 -0.07 0.00 11 1 0.29 0.01 0.03 -0.18 0.09 0.01 -0.02 0.25 -0.05 12 1 0.06 0.23 0.04 0.06 0.30 0.01 -0.17 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.20 0.13 -0.04 14 1 -0.24 -0.32 0.09 0.20 0.24 -0.01 -0.15 0.09 0.00 15 1 -0.24 -0.32 -0.09 -0.20 -0.24 -0.01 0.15 -0.09 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.20 -0.13 -0.04 34 35 36 A" A' A" Frequencies -- 3302.9253 3307.1763 3308.9554 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8065 6.9704 6.9343 IR Inten -- 0.0011 27.4514 31.0160 Raman Activ -- 27.0343 77.9533 1.9703 Depolar (P) -- 0.7500 0.6983 0.7500 Depolar (U) -- 0.8571 0.8224 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 -0.01 0.00 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 0.01 0.00 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.06 -0.02 0.00 0.32 -0.13 0.00 11 1 0.03 -0.30 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.06 -0.02 0.00 -0.32 0.13 0.00 13 1 0.26 0.17 -0.05 -0.15 -0.10 0.03 0.17 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.31 0.18 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.31 -0.18 0.00 16 1 -0.26 -0.17 -0.05 -0.15 -0.10 -0.03 -0.17 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5271 3324.6413 3379.7896 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8457 6.9312 7.5045 IR Inten -- 30.9626 1.1419 0.0001 Raman Activ -- 0.2852 361.6647 23.4979 Depolar (P) -- 0.7076 0.0784 0.7500 Depolar (U) -- 0.8287 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.34 -0.06 -0.02 0.30 0.05 0.02 -0.39 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.34 0.14 0.00 0.33 -0.14 0.00 -0.29 0.11 0.00 11 1 0.03 -0.34 0.06 -0.02 0.30 -0.05 -0.02 0.39 -0.07 12 1 -0.34 0.14 0.00 0.33 -0.14 0.00 0.29 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.06 -0.32 -0.22 0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.06 0.32 0.22 0.07 40 41 42 A" A' A' Frequencies -- 3383.8857 3396.8162 3403.6388 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6028 IR Inten -- 1.5693 12.5339 40.1438 Raman Activ -- 36.0733 92.1062 97.7435 Depolar (P) -- 0.7500 0.7500 0.6042 Depolar (U) -- 0.8571 0.8571 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.37 -0.07 0.02 -0.36 -0.07 -0.02 0.34 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.28 0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 11 1 -0.02 0.37 -0.07 0.02 -0.36 0.07 -0.02 0.34 -0.06 12 1 0.28 -0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 13 1 0.31 0.22 -0.07 -0.29 -0.20 0.07 -0.28 -0.20 0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.22 -0.07 -0.29 -0.20 -0.07 -0.28 -0.20 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97526 480.23275 758.34614 X 0.00000 0.44063 0.89769 Y 0.00000 0.89769 -0.44063 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18036 0.11421 Rotational constants (GHZ): 4.53481 3.75806 2.37984 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.9 (Joules/Mol) 95.30016 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.21 568.55 635.59 660.53 (Kelvin) 661.45 710.84 1234.91 1244.91 1254.60 1274.58 1411.61 1561.36 1591.05 1610.26 1627.43 1669.94 1672.74 1709.49 1723.79 1752.95 2009.42 2018.77 2039.64 2048.43 2277.72 2301.80 2404.92 2427.41 2427.50 2514.47 4750.74 4752.17 4758.28 4760.84 4773.18 4783.41 4862.76 4868.65 4887.25 4897.07 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.563 74.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.055 15.602 8.944 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258684D-56 -56.587230 -130.296912 Total V=0 0.185435D+14 13.268193 30.551142 Vib (Bot) 0.649439D-69 -69.187461 -159.310017 Vib (Bot) 1 0.130344D+01 0.115090 0.265004 Vib (Bot) 2 0.473094D+00 -0.325053 -0.748461 Vib (Bot) 3 0.452642D+00 -0.344245 -0.792653 Vib (Bot) 4 0.390778D+00 -0.408070 -0.939616 Vib (Bot) 5 0.370767D+00 -0.430899 -0.992182 Vib (Bot) 6 0.370051D+00 -0.431738 -0.994114 Vib (Bot) 7 0.334407D+00 -0.475724 -1.095396 Vib (V=0) 0.465544D+01 0.667961 1.538037 Vib (V=0) 1 0.189605D+01 0.277849 0.639771 Vib (V=0) 2 0.118834D+01 0.074942 0.172561 Vib (V=0) 3 0.117445D+01 0.069835 0.160801 Vib (V=0) 4 0.113459D+01 0.054840 0.126273 Vib (V=0) 5 0.112247D+01 0.050174 0.115531 Vib (V=0) 6 0.112204D+01 0.050010 0.115151 Vib (V=0) 7 0.110152D+01 0.041993 0.096692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136281D+06 5.134434 11.822471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012724 0.000035033 0.000031797 2 6 0.000135063 -0.000006309 0.000031823 3 6 -0.000039118 -0.000011350 -0.000008367 4 6 0.000010886 0.000004542 0.000039874 5 6 -0.000026136 -0.000057542 -0.000123694 6 6 -0.000041356 0.000025933 0.000004174 7 1 0.000020857 0.000007502 0.000007903 8 1 -0.000041368 -0.000013371 -0.000023514 9 1 0.000025867 0.000007999 0.000041352 10 1 -0.000032982 -0.000012109 -0.000011608 11 1 -0.000009526 -0.000002155 -0.000021410 12 1 0.000014296 0.000002917 0.000034005 13 1 0.000019863 0.000006955 -0.000000046 14 1 -0.000008726 0.000006636 0.000011436 15 1 -0.000013073 0.000005254 0.000007242 16 1 -0.000001822 0.000000063 -0.000020966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135063 RMS 0.000034450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101715 RMS 0.000016604 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 --- -0.07800 0.00294 0.00917 0.01564 0.01653 Eigenvalues --- 0.01702 0.03079 0.03116 0.03760 0.03992 Eigenvalues --- 0.04921 0.04996 0.05483 0.05884 0.06445 Eigenvalues --- 0.06456 0.06622 0.06646 0.06908 0.07534 Eigenvalues --- 0.08516 0.08738 0.10145 0.13074 0.13193 Eigenvalues --- 0.14244 0.16302 0.22098 0.38566 0.38608 Eigenvalues --- 0.38960 0.39090 0.39276 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40266 0.48023 Eigenvalues --- 0.48509 0.57779 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 -0.55543 0.55519 0.14996 0.14996 -0.14990 R5 D6 D41 D34 D21 1 -0.14990 -0.11739 0.11739 0.11736 -0.11736 Angle between quadratic step and forces= 52.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028663 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.38D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00004 0.00000 -0.00003 -0.00003 2.61055 R2 4.04441 -0.00010 0.00000 -0.00043 -0.00043 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61049 -0.00001 0.00000 0.00006 0.00006 2.61055 R6 2.03407 0.00000 0.00000 -0.00003 -0.00003 2.03404 R7 4.04460 -0.00002 0.00000 -0.00062 -0.00062 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61049 -0.00001 0.00000 0.00006 0.00006 2.61055 R11 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61059 0.00004 0.00000 -0.00003 -0.00003 2.61055 R14 2.03407 0.00000 0.00000 -0.00003 -0.00003 2.03404 R15 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A2 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A3 2.07434 0.00001 0.00000 0.00004 0.00004 2.07439 A4 1.76420 -0.00002 0.00000 -0.00014 -0.00014 1.76406 A5 1.59557 -0.00002 0.00000 -0.00045 -0.00045 1.59512 A6 2.00150 0.00001 0.00000 0.00015 0.00015 2.00165 A7 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A9 2.04972 0.00001 0.00000 0.00018 0.00018 2.04989 A10 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A11 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07439 A13 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A14 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A15 2.00156 0.00001 0.00000 0.00010 0.00010 2.00165 A16 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A17 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A18 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A19 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07439 A20 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A21 2.00156 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.04972 0.00001 0.00000 0.00018 0.00018 2.04989 A24 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A25 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A26 1.59557 -0.00002 0.00000 -0.00045 -0.00045 1.59512 A27 1.76420 -0.00002 0.00000 -0.00014 -0.00014 1.76406 A28 2.07434 0.00001 0.00000 0.00004 0.00004 2.07439 A29 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A30 2.00150 0.00001 0.00000 0.00015 0.00015 2.00165 D1 1.13008 0.00001 0.00000 0.00006 0.00006 1.13015 D2 -1.63719 -0.00001 0.00000 -0.00082 -0.00082 -1.63801 D3 3.07202 0.00000 0.00000 -0.00008 -0.00008 3.07194 D4 0.30475 -0.00003 0.00000 -0.00096 -0.00096 0.30379 D5 -0.60159 0.00003 0.00000 0.00060 0.00060 -0.60100 D6 2.91432 0.00001 0.00000 -0.00029 -0.00029 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D9 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D10 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D11 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 0.00000 0.00000 -0.00009 -0.00009 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01576 0.00000 0.00000 -0.00004 -0.00004 -2.01580 D16 -1.13007 -0.00001 0.00000 -0.00008 -0.00008 -1.13015 D17 -3.07193 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D18 0.60100 -0.00001 0.00000 0.00000 0.00000 0.60100 D19 1.63719 0.00002 0.00000 0.00081 0.00081 1.63801 D20 -0.30467 0.00003 0.00000 0.00088 0.00088 -0.30379 D21 -2.91492 0.00001 0.00000 0.00089 0.00089 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 D24 -2.17078 0.00000 0.00000 0.00008 0.00008 -2.17070 D25 2.17078 0.00000 0.00000 -0.00008 -0.00008 2.17070 D26 -2.01569 -0.00001 0.00000 -0.00011 -0.00011 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00000 0.00000 0.00003 0.00003 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01569 0.00001 0.00000 0.00011 0.00011 2.01580 D31 1.13007 0.00001 0.00000 0.00008 0.00008 1.13015 D32 -1.63719 -0.00002 0.00000 -0.00081 -0.00081 -1.63801 D33 -0.60100 0.00001 0.00000 0.00000 0.00000 -0.60100 D34 2.91492 -0.00001 0.00000 -0.00089 -0.00089 2.91404 D35 3.07193 0.00000 0.00000 0.00001 0.00001 3.07194 D36 0.30467 -0.00003 0.00000 -0.00088 -0.00088 0.30379 D37 -1.13008 -0.00001 0.00000 -0.00006 -0.00006 -1.13015 D38 0.60159 -0.00003 0.00000 -0.00060 -0.00060 0.60100 D39 -3.07202 0.00000 0.00000 0.00008 0.00008 -3.07194 D40 1.63719 0.00001 0.00000 0.00082 0.00082 1.63801 D41 -2.91432 -0.00001 0.00000 0.00029 0.00029 -2.91404 D42 -0.30475 0.00003 0.00000 0.00096 0.00096 -0.30379 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.509426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3867 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6331 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8511 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0813 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4197 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6899 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4386 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4401 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3851 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.643 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8563 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0751 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3898 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6807 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3898 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0751 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8563 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.643 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6807 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6899 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4401 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4386 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3867 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4197 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0813 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8511 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6331 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7491 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8038 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0138 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4609 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4688 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9783 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1365 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.369 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.369 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4945 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1365 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4945 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7483 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0088 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4348 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8043 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4563 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0126 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.133 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3767 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3767 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4903 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.133 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4903 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7483 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8043 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4348 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0126 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0088 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4563 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7491 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4688 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0138 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8038 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9783 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|AS12713|12-Nov-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,-1.2629141206,2.1605086833,-0.9999340323|C,- 0.8693659521,0.9236495062,-1.4729432502|C,-0.845837435,-0.1912108955,- 0.6575728097|C,0.6557106944,0.2860236939,0.7910584357|C,1.0808834972,1 .5434941031,0.408576385|C,0.2385644887,2.6377211771,0.448630143|H,-1.2 076711003,3.0176878563,-1.6445521769|H,-0.2591179677,0.9028343166,-2.3 593804002|H,1.9387627993,1.6013831707,-0.2389563589|H,-0.4963166687,2. 6978540631,1.2298693556|H,0.5834282673,3.5869500427,0.0834260721|H,-2. 0351398999,2.208772389,-0.2547233593|H,-0.4734028001,-1.1224017759,-1. 0416418613|H,-1.5918323612,-0.2885292192,0.1092385504|H,-0.053727296,0 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 14:00:15 2015.