Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81920/Gau-12849.inp" -scrdir="/home/scan-user-1/run/81920/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12850. 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: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5536113.cx1b/rwf ----------------------------------------------- # opt=(calcall,qst3) freq am1 geom=connectivity ----------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---- qst3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.73907 0.55984 C 0. -0.73907 0.55984 H 0. 1.18906 1.53624 H 0. -1.18906 1.53624 C 0. 1.52754 -0.49913 H 0. 2.59559 -0.39722 H 0. 1.14883 -1.50329 C 0. -1.52754 -0.49913 H 0. -2.59559 -0.39722 H 0. -1.14883 -1.50329 C -0.26215 0.48151 -4.95598 H -1.20847 0.97875 -4.90994 H 0.64098 1.05339 -5.00302 H -1.11055 -1.44448 -4.90768 C -0.20743 -0.87259 -4.95472 H 0.7389 -1.36983 -5.00076 Add virtual bond connecting atoms C11 and H7 Dist= 6.66D+00. Add virtual bond connecting atoms H12 and H7 Dist= 6.84D+00. Add virtual bond connecting atoms H13 and H7 Dist= 6.73D+00. Add virtual bond connecting atoms H14 and H10 Dist= 6.79D+00. Add virtual bond connecting atoms C15 and H10 Dist= 6.55D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1199 0.65773 1.30616 C -0.1199 -0.65773 1.30616 H 0.22547 1.18341 2.25476 H -0.22547 -1.18341 2.25476 C 0.2518 1.48157 0.04768 H -0.29831 2.42585 0.16355 H 1.3056 1.77289 -0.09051 C -0.2518 -1.48157 0.04768 H -1.3056 -1.77289 -0.09051 H 0.29831 -2.42585 0.16355 C -0.2518 0.72493 -1.19223 H -1.35083 0.72234 -1.19114 H 0.06173 1.24387 -2.10627 H 1.35083 -0.72234 -1.19114 C 0.2518 -0.72493 -1.19223 H -0.06173 -1.24387 -2.10627 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14002 0.66172 1.53758 C -0.14072 -0.66408 1.53549 H 0.25044 1.18374 2.46504 H -0.25195 -1.18885 2.46132 C 0.30011 1.41699 0.20508 H -0.55082 1.87133 -0.25794 H 1.26227 1.48741 -0.25772 C -0.29964 -1.41541 0.20063 H -1.2614 -1.48446 -0.26321 H 0.55169 -1.86838 -0.26299 C -0.2081 1.15206 -1.90681 H -1.03417 1.33337 -1.25135 H 0.13475 1.92543 -2.56199 H 1.31376 -0.4035 -1.25222 C 0.48738 -0.22195 -1.90723 H 0.14422 -0.99507 -2.56253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 1.4781 1.3371 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.07 1.0751 1.0896 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.54 1.3203 1.5099 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.07 1.0751 1.0896 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.54 1.3203 1.5099 calculate D2E/DX2 analyti! ! R6 R(5,6) 1.07 1.0729 1.099 calculate D2E/DX2 analyti! ! R7 R(5,7) 1.07 1.0732 1.102 calculate D2E/DX2 analyti! ! R8 R(5,11) 2.1883 4.5855 1.5374 calculate D2E/DX2 analyti! ! R9 R(7,11) 2.2347 3.5263 2.1766 calculate D2E/DX2 analyti! ! R10 R(7,12) 2.5069 3.6186 3.0613 calculate D2E/DX2 analyti! ! R11 R(7,13) 2.6025 3.5592 2.427 calculate D2E/DX2 analyti! ! R12 R(8,9) 1.07 1.0729 1.102 calculate D2E/DX2 analyti! ! R13 R(8,10) 1.07 1.0732 1.099 calculate D2E/DX2 analyti! ! R14 R(8,15) 2.5469 4.5082 1.5374 calculate D2E/DX2 analyti! ! R15 R(10,14) 1.9249 3.5931 2.4176 calculate D2E/DX2 analyti! ! R16 R(10,15) 2.3277 3.4687 2.1757 calculate D2E/DX2 analyti! ! R17 R(11,12) 1.07 1.07 1.099 calculate D2E/DX2 analyti! ! R18 R(11,13) 1.07 1.07 1.0968 calculate D2E/DX2 analyti! ! R19 R(11,15) 1.54 1.3552 1.5348 calculate D2E/DX2 analyti! ! R20 R(14,15) 1.07 1.07 1.099 calculate D2E/DX2 analyti! ! R21 R(15,16) 1.07 1.07 1.0968 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 120.0 114.7434 119.471 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 120.0 126.6701 123.5341 calculate D2E/DX2 analyti! ! A3 A(3,1,5) 120.0 118.5865 116.9945 calculate D2E/DX2 analyti! ! A4 A(1,2,4) 120.0 114.7434 119.471 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 120.0 126.6701 123.5341 calculate D2E/DX2 analyti! ! A6 A(4,2,8) 120.0 118.5865 116.9945 calculate D2E/DX2 analyti! ! A7 A(1,5,6) 120.0 121.2197 109.7071 calculate D2E/DX2 analyti! ! A8 A(1,5,7) 120.0 122.6663 109.4068 calculate D2E/DX2 analyti! ! A9 A(1,5,11) 138.7237 130.0426 112.0281 calculate D2E/DX2 analyti! ! A10 A(6,5,7) 120.0 116.114 105.3518 calculate D2E/DX2 analyti! ! A11 A(6,5,11) 56.5702 108.6272 110.1188 calculate D2E/DX2 analyti! ! A12 A(7,5,11) 78.4266 8.14 110.0113 calculate D2E/DX2 analyti! ! A13 L(5,7,11,8,-1) 127.6268 189.6977 92.7152 calculate D2E/DX2 analyti! ! A14 L(5,7,11,8,-2) 82.7422 175.6761 58.3179 calculate D2E/DX2 analyti! ! A15 A(5,7,12) 48.9794 153.8234 28.9073 calculate D2E/DX2 analyti! ! A16 A(5,7,13) 90.2553 158.3556 63.6687 calculate D2E/DX2 analyti! ! A17 A(12,7,13) 42.4836 29.9113 35.1013 calculate D2E/DX2 analyti! ! A18 A(2,8,9) 120.0 121.2197 109.4068 calculate D2E/DX2 analyti! ! A19 A(2,8,10) 120.0 122.6663 109.7071 calculate D2E/DX2 analyti! ! A20 A(2,8,15) 117.1851 134.907 112.0281 calculate D2E/DX2 analyti! ! A21 A(9,8,10) 120.0 116.114 105.3518 calculate D2E/DX2 analyti! ! A22 A(9,8,15) 87.0893 103.7978 110.0113 calculate D2E/DX2 analyti! ! A23 A(10,8,15) 66.0408 12.5765 110.1188 calculate D2E/DX2 analyti! ! A24 A(8,10,14) 102.445 149.0352 63.4739 calculate D2E/DX2 analyti! ! A25 A(8,10,15) 89.1206 163.5606 41.5677 calculate D2E/DX2 analyti! ! A26 A(5,11,12) 64.3787 84.4177 109.1427 calculate D2E/DX2 analyti! ! A27 A(5,11,13) 115.4057 82.678 110.2191 calculate D2E/DX2 analyti! ! A28 A(5,11,15) 90.1946 102.9864 110.9434 calculate D2E/DX2 analyti! ! A29 A(7,11,15) 80.6158 100.6711 102.7119 calculate D2E/DX2 analyti! ! A30 A(12,11,13) 120.0 120.0 106.7252 calculate D2E/DX2 analyti! ! A31 A(12,11,15) 120.0 120.0 109.0192 calculate D2E/DX2 analyti! ! A32 A(13,11,15) 120.0 120.0 110.6797 calculate D2E/DX2 analyti! ! A33 A(8,15,11) 106.1592 98.5074 110.9434 calculate D2E/DX2 analyti! ! A34 A(8,15,14) 69.6666 85.2815 109.1427 calculate D2E/DX2 analyti! ! A35 A(8,15,16) 93.9667 86.2343 110.2191 calculate D2E/DX2 analyti! ! A36 A(10,15,11) 130.0426 94.756 138.2051 calculate D2E/DX2 analyti! ! A37 A(10,15,16) 86.009 87.3015 98.9474 calculate D2E/DX2 analyti! ! A38 A(11,15,14) 120.0 120.0 109.0192 calculate D2E/DX2 analyti! ! A39 A(11,15,16) 120.0 120.0 110.6797 calculate D2E/DX2 analyti! ! A40 A(14,15,16) 120.0 120.0 106.7252 calculate D2E/DX2 analyti! ! D1 D(3,1,2,4) -0.0001 0.0 1.1567 calculate D2E/DX2 analyti! ! D2 D(3,1,2,8) 179.9999 180.0 -178.6024 calculate D2E/DX2 analyti! ! D3 D(5,1,2,4) 179.9999 180.0 -178.6024 calculate D2E/DX2 analyti! ! D4 D(5,1,2,8) -0.0001 0.0 1.6385 calculate D2E/DX2 analyti! ! D5 D(2,1,5,6) 90.0 180.0 136.5034 calculate D2E/DX2 analyti! ! D6 D(2,1,5,7) -90.0 0.0 -108.3875 calculate D2E/DX2 analyti! ! D7 D(2,1,5,11) 17.8526 4.2826 13.8836 calculate D2E/DX2 analyti! ! D8 D(3,1,5,6) -90.0 0.0 -43.2612 calculate D2E/DX2 analyti! ! D9 D(3,1,5,7) 90.0 180.0 71.8479 calculate D2E/DX2 analyti! ! D10 D(3,1,5,11) -162.1474 -175.7174 -165.881 calculate D2E/DX2 analyti! ! D11 D(1,2,8,9) -90.0 180.0 -108.3875 calculate D2E/DX2 analyti! ! D12 D(1,2,8,10) 90.0 0.0 136.5034 calculate D2E/DX2 analyti! ! D13 D(1,2,8,15) 13.333 -3.7248 13.8836 calculate D2E/DX2 analyti! ! D14 D(4,2,8,9) 90.0 0.0 71.8479 calculate D2E/DX2 analyti! ! D15 D(4,2,8,10) -90.0 180.0 -43.2612 calculate D2E/DX2 analyti! ! D16 D(4,2,8,15) -166.667 176.2752 -165.881 calculate D2E/DX2 analyti! ! D17 D(1,5,7,12) 146.6425 130.7965 135.9143 calculate D2E/DX2 analyti! ! D18 D(1,5,7,13) 157.7253 -150.7744 143.0928 calculate D2E/DX2 analyti! ! D19 D(6,5,7,12) -33.3575 -49.2035 -106.2154 calculate D2E/DX2 analyti! ! D20 D(6,5,7,13) -22.2747 29.2256 -99.0369 calculate D2E/DX2 analyti! ! D21 D(1,5,11,12) 70.1253 113.6454 75.9601 calculate D2E/DX2 analyti! ! D22 D(1,5,11,13) -177.1616 -125.0846 -167.1373 calculate D2E/DX2 analyti! ! D23 D(1,5,11,15) -53.4408 -5.8944 -44.1865 calculate D2E/DX2 analyti! ! D24 D(6,5,11,12) -28.858 -62.4904 -46.4256 calculate D2E/DX2 analyti! ! D25 D(6,5,11,13) 83.855 58.7796 70.477 calculate D2E/DX2 analyti! ! D26 D(6,5,11,15) -152.4242 177.9698 -166.5723 calculate D2E/DX2 analyti! ! D27 D(7,5,11,12) -167.1663 140.0034 -162.1141 calculate D2E/DX2 analyti! ! D28 D(7,5,11,13) -54.4533 -98.7266 -45.2114 calculate D2E/DX2 analyti! ! D29 D(7,5,11,15) 69.2675 20.4635 77.7393 calculate D2E/DX2 analyti! ! D30 D(2,8,10,14) -84.9507 -143.0787 -103.3959 calculate D2E/DX2 analyti! ! D31 D(2,8,10,15) -108.7068 -167.8009 -123.7449 calculate D2E/DX2 analyti! ! D32 D(9,8,10,14) 95.0493 36.9213 138.9364 calculate D2E/DX2 analyti! ! D33 D(9,8,10,15) 71.2932 12.1991 118.5874 calculate D2E/DX2 analyti! ! D34 D(2,8,15,11) -52.8418 0.6842 -44.1865 calculate D2E/DX2 analyti! ! D35 D(2,8,15,14) 63.7598 -118.9813 75.9601 calculate D2E/DX2 analyti! ! D36 D(2,8,15,16) -175.6555 120.4735 -167.1373 calculate D2E/DX2 analyti! ! D37 D(9,8,15,11) 69.6177 177.4047 77.7393 calculate D2E/DX2 analyti! ! D38 D(9,8,15,14) -173.7807 57.7392 -162.1141 calculate D2E/DX2 analyti! ! D39 D(9,8,15,16) -53.196 -62.8061 -45.2114 calculate D2E/DX2 analyti! ! D40 D(10,8,15,11) -165.601 -13.8621 -166.5723 calculate D2E/DX2 analyti! ! D41 D(10,8,15,14) -48.9993 -133.5276 -46.4256 calculate D2E/DX2 analyti! ! D42 D(10,8,15,16) 71.5853 105.9272 70.477 calculate D2E/DX2 analyti! ! D43 D(8,10,15,11) 18.1792 166.2452 18.9906 calculate D2E/DX2 analyti! ! D44 D(8,10,15,16) -108.4096 -73.8631 -116.4501 calculate D2E/DX2 analyti! ! D45 D(5,11,15,8) 45.6703 1.5792 60.5607 calculate D2E/DX2 analyti! ! D46 D(5,11,15,14) -29.8254 91.0245 -59.6594 calculate D2E/DX2 analyti! ! D47 D(5,11,15,16) 150.1746 -88.9755 -176.7549 calculate D2E/DX2 analyti! ! D48 D(7,11,15,10) 64.2288 1.5295 79.5102 calculate D2E/DX2 analyti! ! D49 D(7,11,15,14) -3.4246 91.9029 -31.1975 calculate D2E/DX2 analyti! ! D50 D(7,11,15,16) 176.5754 -88.0971 -148.293 calculate D2E/DX2 analyti! ! D51 D(12,11,15,8) -14.5043 -89.4451 -59.6594 calculate D2E/DX2 analyti! ! D52 D(12,11,15,10) -22.3466 -90.3732 -69.1718 calculate D2E/DX2 analyti! ! D53 D(12,11,15,14) -90.0 0.0002 -179.8795 calculate D2E/DX2 analyti! ! D54 D(12,11,15,16) 90.0 -179.9998 63.025 calculate D2E/DX2 analyti! ! D55 D(13,11,15,8) 165.4957 90.5548 -176.7549 calculate D2E/DX2 analyti! ! D56 D(13,11,15,10) 157.6534 89.6268 173.7327 calculate D2E/DX2 analyti! ! D57 D(13,11,15,14) 90.0 -179.9999 63.025 calculate D2E/DX2 analyti! ! D58 D(13,11,15,16) -90.0 0.0001 -54.0706 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.140016 0.661718 1.537575 2 6 0 -0.140716 -0.664084 1.535492 3 1 0 0.250437 1.183743 2.465044 4 1 0 -0.251946 -1.188849 2.461316 5 6 0 0.300107 1.416987 0.205081 6 1 0 -0.550824 1.871326 -0.257944 7 1 0 1.262271 1.487412 -0.257717 8 6 0 -0.299641 -1.415409 0.200631 9 1 0 -1.261399 -1.484464 -0.263215 10 1 0 0.551695 -1.868378 -0.262992 11 6 0 -0.208097 1.152064 -1.906815 12 1 0 -1.034168 1.333367 -1.251349 13 1 0 0.134753 1.925432 -2.561991 14 1 0 1.313758 -0.403495 -1.252222 15 6 0 0.487380 -0.221949 -1.907233 16 1 0 0.144221 -0.995075 -2.562534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 C 1.540000 2.509019 2.272510 3.490808 0.000000 6 H 2.272510 3.132556 2.920522 4.104677 1.070000 7 H 2.272510 3.132556 2.920522 4.104676 1.070000 8 C 2.509019 1.540000 3.490808 2.272510 2.895200 9 H 3.132556 2.272510 4.104676 2.920522 3.328066 10 H 3.132556 2.272510 4.104677 2.920522 3.328064 11 C 3.496490 3.892610 4.395953 4.956043 2.188278 12 H 3.099664 3.543240 3.934993 4.556021 1.976985 13 H 4.289923 4.854981 5.082771 5.922997 2.818252 14 H 3.208632 3.155115 4.179478 4.105919 2.542710 15 C 3.573266 3.527370 4.598795 4.534944 2.680122 16 H 4.422202 4.121233 5.480425 5.043170 3.674511 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.328064 3.328066 0.000000 9 H 3.430200 3.898844 1.070000 0.000000 10 H 3.898841 3.430200 1.070000 1.853294 0.000000 11 C 1.831277 2.234717 3.322894 3.280571 3.521719 12 H 1.228770 2.506923 3.194299 2.994698 3.707153 13 H 2.404491 2.602467 4.356833 4.342926 4.455584 14 H 3.104846 2.137106 2.395372 2.962780 1.924889 15 C 2.860039 2.498654 2.546927 2.712004 2.327744 16 H 3.743057 3.567205 2.829978 2.739003 2.493308 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 H 2.272510 2.920522 2.920522 0.000000 15 C 1.540000 2.272510 2.272510 1.070000 0.000000 16 H 2.272510 2.920522 2.920522 1.853294 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454788 -0.946368 -0.104526 2 6 0 -1.830895 0.343850 0.069969 3 1 0 -2.196541 -1.711261 -0.202708 4 1 0 -2.869605 0.597650 0.109558 5 6 0 0.040178 -1.311650 -0.161507 6 1 0 0.564546 -1.561306 0.737164 7 1 0 0.554520 -1.315793 -1.099769 8 6 0 -0.763325 1.444724 0.211281 9 1 0 -0.387437 1.704414 1.178839 10 1 0 -0.397459 1.949928 -0.658094 11 6 0 1.968836 -0.437971 0.391238 12 1 0 1.345627 -0.737690 1.207743 13 1 0 2.827966 -1.020704 0.131977 14 1 0 0.994024 0.768737 -1.269454 15 6 0 1.629284 0.832100 -0.410775 16 1 0 2.028621 1.777915 -0.109338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0640972 2.6357554 1.8844085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6625988207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.372729926855 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0177 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=7.00D-01 Max=8.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.36D-01 Max=6.09D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=2.16D-02 Max=2.65D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.24D-03 Max=9.22D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.39D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-04 Max=4.02D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.43D-05 Max=4.29D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-05 Max=7.69D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.95D-06 Max=7.63D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 21 RMS=2.64D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=3.34D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=4.83D-09 Max=2.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.69 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) Virtual (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 -- -1.30259 -1.16409 -1.04295 -0.90243 -0.84860 Alpha occ. eigenvalues -- -0.70162 -0.58186 -0.57489 -0.54464 -0.52111 Alpha occ. eigenvalues -- -0.50311 -0.49731 -0.46085 -0.44568 -0.35966 Alpha occ. eigenvalues -- -0.28432 -0.27005 Alpha virt. eigenvalues -- -0.02857 -0.01144 0.04218 0.14292 0.14797 Alpha virt. eigenvalues -- 0.14871 0.16759 0.17582 0.18106 0.18361 Alpha virt. eigenvalues -- 0.18806 0.19016 0.19077 0.19326 0.19437 Alpha virt. eigenvalues -- 0.20538 0.20938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149562 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858329 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.265820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870634 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.876231 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.263351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862862 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.874158 0.000000 0.000000 0.000000 14 H 0.000000 0.876771 0.000000 0.000000 15 C 0.000000 0.000000 4.233680 0.000000 16 H 0.000000 0.000000 0.000000 0.892228 Mulliken charges: 1 1 C -0.137727 2 C -0.149562 3 H 0.141671 4 H 0.134542 5 C -0.265820 6 H 0.147677 7 H 0.129366 8 C -0.243486 9 H 0.122620 10 H 0.123769 11 C -0.263351 12 H 0.137138 13 H 0.125842 14 H 0.123229 15 C -0.233680 16 H 0.107772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003944 2 C -0.015019 5 C 0.011223 8 C 0.002903 11 C -0.000371 15 C -0.002680 APT charges: 1 1 C -0.124208 2 C -0.151841 3 H 0.138798 4 H 0.128686 5 C -0.148207 6 H 0.079061 7 H 0.078440 8 C -0.125000 9 H 0.066894 10 H 0.046096 11 C -0.193992 12 H 0.048100 13 H 0.092055 14 H 0.048729 15 C -0.008918 16 H 0.025355 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014590 2 C -0.023155 5 C 0.009293 8 C -0.012010 11 C -0.053837 15 C 0.065165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0170 Y= -0.0994 Z= 0.0900 Tot= 0.1352 N-N= 1.376625988207D+02 E-N=-2.315471930203D+02 KE=-2.102103452195D+01 Exact polarizability: 139.795 -2.530 70.002 -5.481 12.513 38.261 Approx polarizability: 158.192 -4.406 52.646 -7.467 9.513 25.588 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004786429 -0.019654186 -0.088854112 2 6 0.001509237 0.005998005 -0.081783093 3 1 0.003745824 0.017697271 0.009861423 4 1 -0.003239526 -0.016479012 0.011587769 5 6 0.007909326 -0.029900727 0.048043860 6 1 -0.009302432 0.046446211 0.045126552 7 1 0.021664795 0.014054341 0.011348932 8 6 0.022609065 0.071399704 0.019283347 9 1 -0.013563806 -0.005166805 0.001282548 10 1 0.009013833 -0.021226551 0.008208669 11 6 0.064659632 -0.104420347 0.027448574 12 1 -0.051215704 -0.017619301 -0.036247054 13 1 0.008455878 0.008808913 -0.005905139 14 1 0.022214432 0.006449327 -0.004925907 15 6 -0.076775435 0.050685687 0.047486211 16 1 -0.002898690 -0.007072532 -0.011962580 ------------------------------------------------------------------- Cartesian Forces: Max 0.104420347 RMS 0.036157483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079532096 RMS 0.015655782 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01334 -0.01086 -0.00639 -0.00296 -0.00081 Eigenvalues --- 0.00326 0.00387 0.00529 0.00760 0.00858 Eigenvalues --- 0.01078 0.01331 0.01549 0.01735 0.01822 Eigenvalues --- 0.02582 0.03131 0.03295 0.03484 0.03645 Eigenvalues --- 0.03848 0.04212 0.04887 0.05825 0.09763 Eigenvalues --- 0.10084 0.10383 0.12606 0.24774 0.26518 Eigenvalues --- 0.28635 0.28854 0.34215 0.34704 0.35282 Eigenvalues --- 0.35952 0.38678 0.40313 0.40806 0.41089 Eigenvalues --- 0.41272 0.694901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D53 D20 D12 1 0.43975 0.34234 0.27140 0.20087 -0.17970 D15 A25 D19 D32 A13 1 -0.17306 0.16924 0.16185 -0.15290 0.15140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03291 0.03291 -0.05770 -0.01334 2 R2 0.00552 -0.00552 0.00170 -0.01086 3 R3 -0.00177 0.00177 -0.00131 -0.00639 4 R4 0.00552 -0.00552 -0.00730 -0.00296 5 R5 -0.00647 0.00647 -0.00020 -0.00081 6 R6 0.00844 -0.00844 -0.00179 0.00326 7 R7 -0.02033 0.02033 -0.00224 0.00387 8 R8 -0.34234 0.34234 -0.00243 0.00529 9 R9 -0.09552 0.09552 -0.00209 0.00760 10 R10 0.12338 -0.12338 0.00318 0.00858 11 R11 -0.13614 0.13614 -0.00368 0.01078 12 R12 0.00935 -0.00935 -0.00373 0.01331 13 R13 0.01791 -0.01791 0.00442 0.01549 14 R14 -0.43975 0.43975 0.00569 0.01735 15 R15 0.09068 -0.09068 -0.00684 0.01822 16 R16 -0.14799 0.14799 -0.00264 0.02582 17 R17 -0.00966 0.00966 -0.00289 0.03131 18 R18 0.00342 -0.00342 0.00029 0.03295 19 R19 0.01625 -0.01625 -0.00206 0.03484 20 R20 0.01929 -0.01929 -0.00422 0.03645 21 R21 0.00800 -0.00800 -0.00035 0.03848 22 A1 -0.00046 0.00046 -0.00792 0.04212 23 A2 0.01008 -0.01008 0.00184 0.04887 24 A3 -0.00962 0.00962 -0.00852 0.05825 25 A4 0.00186 -0.00186 -0.00966 0.09763 26 A5 0.00544 -0.00544 -0.01174 0.10084 27 A6 -0.00730 0.00730 0.02951 0.10383 28 A7 -0.03154 0.03154 0.01415 0.12606 29 A8 -0.03763 0.03763 -0.01205 0.24774 30 A9 -0.06253 0.06253 -0.00741 0.26518 31 A10 0.06917 -0.06917 -0.05916 0.28635 32 A11 0.09067 -0.09067 0.02516 0.28854 33 A12 0.10958 -0.10958 0.00103 0.34215 34 A13 -0.15140 0.15140 0.00219 0.34704 35 A14 -0.08132 0.08132 0.00915 0.35282 36 A15 -0.10651 0.10651 -0.00733 0.35952 37 A16 -0.09507 0.09507 -0.00982 0.38678 38 A17 0.00087 -0.00087 0.00638 0.40313 39 A18 -0.00925 0.00925 0.00100 0.40806 40 A19 0.00545 -0.00545 -0.00037 0.41089 41 A20 -0.01602 0.01602 0.00080 0.41272 42 A21 0.00380 -0.00380 -0.01235 0.69490 43 A22 0.04146 -0.04146 0.000001000.00000 44 A23 0.12405 -0.12405 0.000001000.00000 45 A24 -0.12424 0.12424 0.000001000.00000 46 A25 -0.16924 0.16924 0.000001000.00000 47 A26 0.10501 -0.10501 0.000001000.00000 48 A27 0.00555 -0.00555 0.000001000.00000 49 A28 0.03472 -0.03472 0.000001000.00000 50 A29 0.06047 -0.06047 0.000001000.00000 51 A30 -0.00685 0.00685 0.000001000.00000 52 A31 0.01197 -0.01197 0.000001000.00000 53 A32 -0.00512 0.00512 0.000001000.00000 54 A33 0.00947 -0.00947 0.000001000.00000 55 A34 0.14554 -0.14554 0.000001000.00000 56 A35 -0.00361 0.00361 0.000001000.00000 57 A36 0.06019 -0.06019 0.000001000.00000 58 A37 -0.02596 0.02596 0.000001000.00000 59 A38 0.03704 -0.03704 0.000001000.00000 60 A39 -0.03740 0.03740 0.000001000.00000 61 A40 0.00035 -0.00035 0.000001000.00000 62 D1 0.00319 -0.00319 0.000001000.00000 63 D2 -0.00345 0.00345 0.000001000.00000 64 D3 -0.00744 0.00744 0.000001000.00000 65 D4 -0.01408 0.01408 0.000001000.00000 66 D5 0.08679 -0.08679 0.000001000.00000 67 D6 -0.08999 0.08999 0.000001000.00000 68 D7 -0.00549 0.00549 0.000001000.00000 69 D8 0.07616 -0.07616 0.000001000.00000 70 D9 -0.10063 0.10063 0.000001000.00000 71 D10 -0.01612 0.01612 0.000001000.00000 72 D11 -0.00374 0.00374 0.000001000.00000 73 D12 0.17970 -0.17970 0.000001000.00000 74 D13 0.03389 -0.03389 0.000001000.00000 75 D14 -0.01037 0.01037 0.000001000.00000 76 D15 0.17306 -0.17306 0.000001000.00000 77 D16 0.02726 -0.02726 0.000001000.00000 78 D17 0.01493 -0.01493 0.000001000.00000 79 D18 -0.02408 0.02408 0.000001000.00000 80 D19 -0.16185 0.16185 0.000001000.00000 81 D20 -0.20087 0.20087 0.000001000.00000 82 D21 -0.00322 0.00322 0.000001000.00000 83 D22 0.02009 -0.02009 0.000001000.00000 84 D23 0.03587 -0.03587 0.000001000.00000 85 D24 -0.07863 0.07863 0.000001000.00000 86 D25 -0.05532 0.05532 0.000001000.00000 87 D26 -0.03954 0.03954 0.000001000.00000 88 D27 0.04028 -0.04028 0.000001000.00000 89 D28 0.06359 -0.06359 0.000001000.00000 90 D29 0.07937 -0.07937 0.000001000.00000 91 D30 -0.03054 0.03054 0.000001000.00000 92 D31 -0.03644 0.03644 0.000001000.00000 93 D32 0.15290 -0.15290 0.000001000.00000 94 D33 0.14699 -0.14699 0.000001000.00000 95 D34 -0.00355 0.00355 0.000001000.00000 96 D35 0.05389 -0.05389 0.000001000.00000 97 D36 0.03552 -0.03552 0.000001000.00000 98 D37 0.00539 -0.00539 0.000001000.00000 99 D38 0.06283 -0.06283 0.000001000.00000 100 D39 0.04446 -0.04446 0.000001000.00000 101 D40 -0.06008 0.06008 0.000001000.00000 102 D41 -0.00264 0.00264 0.000001000.00000 103 D42 -0.02101 0.02101 0.000001000.00000 104 D43 -0.06114 0.06114 0.000001000.00000 105 D44 -0.01482 0.01482 0.000001000.00000 106 D45 0.05370 -0.05370 0.000001000.00000 107 D46 -0.12625 0.12625 0.000001000.00000 108 D47 0.03880 -0.03880 0.000001000.00000 109 D48 0.09285 -0.09285 0.000001000.00000 110 D49 -0.09892 0.09892 0.000001000.00000 111 D50 0.06613 -0.06613 0.000001000.00000 112 D51 -0.09145 0.09145 0.000001000.00000 113 D52 -0.07963 0.07963 0.000001000.00000 114 D53 -0.27140 0.27140 0.000001000.00000 115 D54 -0.10635 0.10635 0.000001000.00000 116 D55 0.08183 -0.08183 0.000001000.00000 117 D56 0.09365 -0.09365 0.000001000.00000 118 D57 -0.09812 0.09812 0.000001000.00000 119 D58 0.06693 -0.06693 0.000001000.00000 RFO step: Lambda0=5.141801900D-02 Lambda=-3.17717018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02382678 RMS(Int)= 0.00102557 Iteration 2 RMS(Cart)= 0.00067356 RMS(Int)= 0.00058183 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00058183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01785 0.00000 0.00867 0.00869 2.56964 R2 2.02201 0.01757 0.00000 0.00837 0.00837 2.03038 R3 2.91018 -0.07953 0.00000 -0.03789 -0.03795 2.87223 R4 2.02201 0.01845 0.00000 0.00827 0.00827 2.03027 R5 2.91018 -0.07174 0.00000 -0.04352 -0.04344 2.86674 R6 2.02201 0.00759 0.00000 0.00891 0.00891 2.03092 R7 2.02201 -0.00309 0.00000 0.00657 0.00646 2.02847 R8 4.13525 0.00677 0.00000 0.07135 0.07169 4.20693 R9 4.22300 0.00145 0.00000 0.02389 0.02419 4.24719 R10 4.73740 0.02602 0.00000 0.04037 0.04019 4.77759 R11 4.91795 0.00037 0.00000 -0.03656 -0.03704 4.88091 R12 2.02201 0.01197 0.00000 0.00248 0.00248 2.02448 R13 2.02201 0.00485 0.00000 -0.00262 -0.00185 2.02015 R14 4.81299 -0.03276 0.00000 0.19602 0.19555 5.00854 R15 3.63751 -0.00026 0.00000 -0.03948 -0.03943 3.59808 R16 4.39880 -0.00616 0.00000 0.05806 0.05830 4.45710 R17 2.02201 0.00633 0.00000 0.00958 0.00969 2.03170 R18 2.02201 0.01705 0.00000 0.01176 0.01213 2.03414 R19 2.91018 -0.07553 0.00000 -0.05115 -0.05147 2.85871 R20 2.02201 0.01232 0.00000 0.00069 0.00074 2.02275 R21 2.02201 0.01337 0.00000 0.00315 0.00315 2.02516 A1 2.09440 0.00806 0.00000 -0.00941 -0.00956 2.08484 A2 2.09440 0.00563 0.00000 0.03028 0.03056 2.12495 A3 2.09440 -0.01370 0.00000 -0.02087 -0.02102 2.07338 A4 2.09440 0.00341 0.00000 -0.00976 -0.00997 2.08442 A5 2.09440 0.01081 0.00000 0.01869 0.01910 2.11350 A6 2.09440 -0.01422 0.00000 -0.00892 -0.00913 2.08526 A7 2.09440 -0.02291 0.00000 -0.00310 -0.00272 2.09168 A8 2.09440 0.00606 0.00000 0.00823 0.00720 2.10159 A9 2.42119 -0.01841 0.00000 -0.02383 -0.02389 2.39730 A10 2.09440 0.01685 0.00000 -0.00513 -0.00513 2.08926 A11 0.98734 0.03167 0.00000 0.01300 0.01293 1.00026 A12 1.36880 -0.00189 0.00000 -0.02112 -0.02099 1.34781 A13 2.22751 -0.01644 0.00000 0.03458 0.03493 2.26244 A14 1.44412 0.01229 0.00000 0.01529 0.01515 1.45927 A15 0.85485 0.00455 0.00000 0.02280 0.02313 0.87798 A16 1.57525 0.00502 0.00000 0.01621 0.01553 1.59078 A17 0.74148 0.00123 0.00000 0.00253 0.00247 0.74395 A18 2.09440 0.00182 0.00000 0.00229 0.00063 2.09503 A19 2.09440 -0.00681 0.00000 -0.00553 -0.00838 2.08602 A20 2.04527 -0.00560 0.00000 -0.02603 -0.02656 2.01870 A21 2.09440 0.00499 0.00000 0.00324 0.00053 2.09493 A22 1.51999 -0.00030 0.00000 -0.01901 -0.01822 1.50178 A23 1.15263 0.01162 0.00000 -0.05925 -0.05939 1.09324 A24 1.78800 -0.01145 0.00000 0.07502 0.07548 1.86349 A25 1.55545 -0.01577 0.00000 0.07815 0.07863 1.63407 A26 1.12362 0.01345 0.00000 0.00801 0.00818 1.13180 A27 2.01421 -0.00704 0.00000 -0.05390 -0.05400 1.96021 A28 1.57419 0.00516 0.00000 0.02227 0.02222 1.59641 A29 1.40701 0.00431 0.00000 0.00834 0.00880 1.41581 A30 2.09440 -0.00624 0.00000 -0.00910 -0.00919 2.08521 A31 2.09440 0.00837 0.00000 0.00551 0.00488 2.09927 A32 2.09440 -0.00213 0.00000 0.00359 0.00402 2.09842 A33 1.85283 -0.00205 0.00000 -0.01045 -0.01030 1.84253 A34 1.21591 0.00665 0.00000 -0.04771 -0.04860 1.16731 A35 1.64003 0.00353 0.00000 -0.02127 -0.02058 1.61945 A36 2.26967 0.00220 0.00000 -0.03506 -0.03554 2.23413 A37 1.50114 0.00208 0.00000 0.00121 0.00148 1.50262 A38 2.09440 0.00213 0.00000 -0.01620 -0.01744 2.07696 A39 2.09440 -0.00313 0.00000 0.02386 0.02343 2.11782 A40 2.09440 0.00100 0.00000 -0.00766 -0.00916 2.08523 D1 0.00000 0.00026 0.00000 0.00530 0.00565 0.00565 D2 3.14159 0.00208 0.00000 0.00550 0.00618 -3.13542 D3 3.14159 -0.00023 0.00000 0.01151 0.01175 -3.12985 D4 0.00000 0.00160 0.00000 0.01170 0.01227 0.01227 D5 1.57080 0.01098 0.00000 -0.00089 -0.00049 1.57031 D6 -1.57080 0.00288 0.00000 0.03788 0.03837 -1.53242 D7 0.31159 -0.01006 0.00000 -0.01199 -0.01141 0.30018 D8 -1.57080 0.01049 0.00000 0.00532 0.00556 -1.56523 D9 1.57080 0.00239 0.00000 0.04408 0.04443 1.61523 D10 -2.83001 -0.01054 0.00000 -0.00579 -0.00535 -2.83536 D11 -1.57080 -0.00250 0.00000 0.00892 0.00857 -1.56222 D12 1.57080 0.00317 0.00000 -0.12017 -0.12017 1.45063 D13 0.23271 -0.00569 0.00000 -0.03350 -0.03355 0.19915 D14 1.57080 -0.00067 0.00000 0.00912 0.00910 1.57989 D15 -1.57080 0.00500 0.00000 -0.11998 -0.11964 -1.69044 D16 -2.90889 -0.00386 0.00000 -0.03330 -0.03303 -2.94192 D17 2.55939 -0.02086 0.00000 -0.06077 -0.06039 2.49900 D18 2.75283 -0.01764 0.00000 -0.02095 -0.02115 2.73168 D19 -0.58220 -0.02896 0.00000 -0.02201 -0.02158 -0.60378 D20 -0.38877 -0.02574 0.00000 0.01781 0.01766 -0.37110 D21 1.22392 0.00253 0.00000 -0.01325 -0.01338 1.21054 D22 -3.09205 0.00182 0.00000 -0.00392 -0.00388 -3.09594 D23 -0.93272 0.00007 0.00000 -0.00432 -0.00416 -0.93687 D24 -0.50367 -0.00320 0.00000 -0.03358 -0.03358 -0.53725 D25 1.46355 -0.00391 0.00000 -0.02425 -0.02408 1.43947 D26 -2.66030 -0.00566 0.00000 -0.02465 -0.02435 -2.68466 D27 -2.91760 0.00088 0.00000 -0.03760 -0.03740 -2.95500 D28 -0.95039 0.00018 0.00000 -0.02826 -0.02789 -0.97828 D29 1.20895 -0.00157 0.00000 -0.02867 -0.02817 1.18078 D30 -1.48267 0.00152 0.00000 0.04941 0.04902 -1.43364 D31 -1.89729 -0.00055 0.00000 0.05658 0.05585 -1.84144 D32 1.65892 0.00718 0.00000 -0.07968 -0.07971 1.57922 D33 1.24430 0.00512 0.00000 -0.07251 -0.07288 1.17142 D34 -0.92226 -0.00423 0.00000 0.03013 0.03049 -0.89178 D35 1.11282 -0.00047 0.00000 0.00891 0.00880 1.12162 D36 -3.06577 -0.00169 0.00000 0.01556 0.01583 -3.04994 D37 1.21506 -0.00379 0.00000 0.01488 0.01484 1.22990 D38 -3.03305 -0.00003 0.00000 -0.00633 -0.00685 -3.03989 D39 -0.92845 -0.00125 0.00000 0.00031 0.00018 -0.92826 D40 -2.89028 -0.00216 0.00000 0.05153 0.05207 -2.83821 D41 -0.85520 0.00161 0.00000 0.03032 0.03038 -0.82482 D42 1.24940 0.00039 0.00000 0.03697 0.03742 1.28682 D43 0.31729 -0.00196 0.00000 0.05723 0.05661 0.37389 D44 -1.89210 -0.00078 0.00000 0.04116 0.04127 -1.85084 D45 0.79710 0.00505 0.00000 -0.00858 -0.00889 0.78820 D46 -0.52055 -0.00194 0.00000 0.05485 0.05480 -0.46575 D47 2.62104 0.00664 0.00000 -0.03123 -0.03120 2.58984 D48 1.12100 0.00295 0.00000 -0.03595 -0.03485 1.08616 D49 -0.05977 -0.00371 0.00000 0.04544 0.04519 -0.01458 D50 3.08182 0.00488 0.00000 -0.04064 -0.04080 3.04102 D51 -0.25315 -0.01178 0.00000 -0.03117 -0.03177 -0.28492 D52 -0.39002 -0.01211 0.00000 -0.04913 -0.04812 -0.43814 D53 -1.57080 -0.01877 0.00000 0.03226 0.03192 -1.53888 D54 1.57080 -0.01018 0.00000 -0.05382 -0.05408 1.51672 D55 2.88844 -0.00068 0.00000 -0.05731 -0.05766 2.83079 D56 2.75157 -0.00101 0.00000 -0.07527 -0.07400 2.67757 D57 1.57080 -0.00767 0.00000 0.00612 0.00603 1.57683 D58 -1.57080 0.00092 0.00000 -0.07996 -0.07996 -1.65076 Item Value Threshold Converged? Maximum Force 0.079532 0.000450 NO RMS Force 0.015656 0.000300 NO Maximum Displacement 0.090354 0.001800 NO RMS Displacement 0.023967 0.001200 NO Predicted change in Energy=-4.239043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140978 0.655961 1.522175 2 6 0 -0.149931 -0.672289 1.535338 3 1 0 0.248902 1.182390 2.452563 4 1 0 -0.273129 -1.176404 2.476066 5 6 0 0.311438 1.424564 0.222044 6 1 0 -0.539267 1.894060 -0.237179 7 1 0 1.269533 1.471772 -0.259681 8 6 0 -0.302628 -1.453713 0.244066 9 1 0 -1.260976 -1.525059 -0.229416 10 1 0 0.567533 -1.829923 -0.249987 11 6 0 -0.203014 1.143933 -1.925655 12 1 0 -1.041068 1.309682 -1.272895 13 1 0 0.156803 1.950621 -2.540853 14 1 0 1.286039 -0.390924 -1.268971 15 6 0 0.486374 -0.202297 -1.955046 16 1 0 0.140259 -0.992028 -2.591444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359798 0.000000 3 H 1.074428 2.107179 0.000000 4 H 2.106883 1.074375 2.415984 0.000000 5 C 1.519917 2.516822 2.244499 3.491042 0.000000 6 H 2.256313 3.143174 2.891781 4.106127 1.074715 7 H 2.261458 3.135915 2.912335 4.108157 1.073421 8 C 2.506207 1.517011 3.482913 2.249355 2.943134 9 H 3.128961 2.252997 4.099149 2.901213 3.372918 10 H 3.082552 2.245497 4.059474 2.926630 3.298497 11 C 3.499140 3.908957 4.401647 4.976347 2.226212 12 H 3.104352 3.550845 3.944523 4.563449 2.019236 13 H 4.264339 4.856858 5.053005 5.927276 2.816779 14 H 3.193373 3.163119 4.171425 4.131983 2.543416 15 C 3.598190 3.578904 4.626097 4.600053 2.723417 16 H 4.431448 4.149309 5.493806 5.087685 3.712806 6 7 8 9 10 6 H 0.000000 7 H 1.857576 0.000000 8 C 3.390454 3.359153 0.000000 9 H 3.494467 3.922421 1.071310 0.000000 10 H 3.884999 3.375513 1.069019 1.853864 0.000000 11 C 1.877953 2.247519 3.386056 3.334671 3.499347 12 H 1.290740 2.528192 3.237717 3.028690 3.673018 13 H 2.407203 2.582868 4.422254 4.408310 4.439514 14 H 3.101207 2.118626 2.437757 2.975604 1.904021 15 C 2.897882 2.508009 2.650407 2.789396 2.358597 16 H 3.786003 3.575289 2.906788 2.797634 2.523302 11 12 13 14 15 11 C 0.000000 12 H 1.075130 0.000000 13 H 1.076421 1.858337 0.000000 14 H 2.237029 2.882274 2.894078 0.000000 15 C 1.512764 2.254882 2.255403 1.070393 0.000000 16 H 2.263502 2.903786 2.943131 1.850154 1.071668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434194 -0.953955 -0.103875 2 6 0 -1.838053 0.332916 0.069068 3 1 0 -2.170581 -1.730809 -0.196765 4 1 0 -2.888214 0.554868 0.115745 5 6 0 0.037463 -1.329404 -0.162287 6 1 0 0.560854 -1.583562 0.741304 7 1 0 0.567086 -1.307989 -1.095707 8 6 0 -0.830524 1.459852 0.196442 9 1 0 -0.452170 1.734492 1.160354 10 1 0 -0.413543 1.895860 -0.686069 11 6 0 1.985660 -0.409325 0.398077 12 1 0 1.359177 -0.691993 1.224830 13 1 0 2.822960 -1.030959 0.131278 14 1 0 1.009351 0.758863 -1.240963 15 6 0 1.673721 0.834091 -0.405084 16 1 0 2.040640 1.796180 -0.108052 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0243821 2.5884811 1.8533315 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3487105871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003315 0.002252 -0.004372 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.368406544000 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0175 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=7.77D-01 Max=1.03D+01 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.55D-01 Max=6.02D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.24D-02 Max=4.17D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-02 Max=1.54D-01 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.52D-03 Max=3.10D-02 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.98D-04 Max=7.53D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.35D-04 Max=5.67D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.70D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=3.03D-06 Max=1.89D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 33 RMS=4.80D-07 Max=2.29D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=6.15D-08 Max=2.80D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=7.62D-09 Max=4.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 88.32 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005314229 -0.021498599 -0.077450478 2 6 0.003096492 0.009060582 -0.070764519 3 1 0.003057095 0.015259795 0.009011211 4 1 -0.003080575 -0.013923605 0.010747911 5 6 0.003279749 -0.029400127 0.033758754 6 1 -0.006091242 0.042375175 0.040969019 7 1 0.019489602 0.013241436 0.011118373 8 6 0.017604463 0.067452998 0.018206680 9 1 -0.012707805 -0.006295107 0.000765854 10 1 0.010700330 -0.020348752 0.004921485 11 6 0.058516201 -0.087975827 0.029687749 12 1 -0.046530584 -0.016894172 -0.036039710 13 1 0.007411623 0.006883681 -0.002324747 14 1 0.023965546 0.004625564 -0.005098052 15 6 -0.069143526 0.044128966 0.042491731 16 1 -0.004253140 -0.006692007 -0.010001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.087975827 RMS 0.032146119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068191913 RMS 0.013804826 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01270 -0.01047 -0.00946 -0.00282 -0.00049 Eigenvalues --- 0.00292 0.00373 0.00420 0.00591 0.00823 Eigenvalues --- 0.01044 0.01191 0.01511 0.01731 0.01977 Eigenvalues --- 0.02615 0.03076 0.03342 0.03493 0.03687 Eigenvalues --- 0.03872 0.04400 0.04866 0.05664 0.09150 Eigenvalues --- 0.09967 0.10294 0.12395 0.27835 0.28433 Eigenvalues --- 0.30022 0.31177 0.33739 0.34578 0.35221 Eigenvalues --- 0.36006 0.38242 0.39746 0.40484 0.40956 Eigenvalues --- 0.41232 0.681601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D54 D58 D53 D57 R11 1 0.34983 0.32659 0.28401 0.26077 0.21391 D47 D50 R14 R10 D52 1 0.21114 0.20519 -0.18845 -0.18353 0.18310 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.03534 0.03534 -0.05168 -0.01047 2 R2 0.00420 -0.00420 -0.00439 -0.01270 3 R3 0.00351 -0.00351 0.00194 -0.00946 4 R4 0.00421 -0.00421 0.00656 -0.00282 5 R5 -0.00159 0.00159 -0.00271 -0.00049 6 R6 0.00689 -0.00689 -0.00201 0.00292 7 R7 -0.02260 0.02260 0.00054 0.00373 8 R8 -0.34908 0.34908 -0.00057 0.00420 9 R9 -0.10106 0.10106 -0.00236 0.00591 10 R10 0.10426 -0.10426 -0.00179 0.00823 11 R11 -0.13365 0.13365 -0.00370 0.01044 12 R12 0.00846 -0.00846 -0.00266 0.01191 13 R13 0.01926 -0.01926 0.00290 0.01511 14 R14 -0.45080 0.45080 0.00253 0.01731 15 R15 0.08355 -0.08355 0.00855 0.01977 16 R16 -0.16146 0.16146 -0.00168 0.02615 17 R17 -0.01049 0.01049 -0.00397 0.03076 18 R18 -0.00011 0.00011 0.00180 0.03342 19 R19 0.02323 -0.02323 0.00110 0.03493 20 R20 0.02218 -0.02218 -0.00435 0.03687 21 R21 0.00714 -0.00714 -0.00067 0.03872 22 A1 0.00056 -0.00056 0.00720 0.04400 23 A2 0.00651 -0.00651 -0.00118 0.04866 24 A3 -0.00701 0.00701 -0.00735 0.05664 25 A4 0.00362 -0.00362 0.02841 0.09150 26 A5 0.00174 -0.00174 0.00830 0.09967 27 A6 -0.00536 0.00536 -0.00701 0.10294 28 A7 -0.02627 0.02627 0.00970 0.12395 29 A8 -0.03503 0.03503 -0.01477 0.27835 30 A9 -0.05665 0.05665 -0.00622 0.28433 31 A10 0.06703 -0.06703 -0.00887 0.30022 32 A11 0.07998 -0.07998 -0.04957 0.31177 33 A12 0.10905 -0.10905 -0.00095 0.33739 34 A13 -0.15369 0.15369 -0.00098 0.34578 35 A14 -0.08179 0.08179 0.01050 0.35221 36 A15 -0.10934 0.10934 -0.01767 0.36006 37 A16 -0.09410 0.09410 -0.01338 0.38242 38 A17 0.00136 -0.00136 0.00343 0.39746 39 A18 -0.00350 0.00350 -0.00144 0.40484 40 A19 0.01435 -0.01435 -0.00119 0.40956 41 A20 -0.01192 0.01192 -0.00334 0.41232 42 A21 0.00985 -0.00985 -0.01468 0.68160 43 A22 0.03536 -0.03536 0.000001000.00000 44 A23 0.12520 -0.12520 0.000001000.00000 45 A24 -0.13009 0.13009 0.000001000.00000 46 A25 -0.17382 0.17382 0.000001000.00000 47 A26 0.09571 -0.09571 0.000001000.00000 48 A27 0.01279 -0.01279 0.000001000.00000 49 A28 0.03024 -0.03024 0.000001000.00000 50 A29 0.05446 -0.05446 0.000001000.00000 51 A30 -0.00144 0.00144 0.000001000.00000 52 A31 0.00925 -0.00925 0.000001000.00000 53 A32 -0.00414 0.00414 0.000001000.00000 54 A33 0.00789 -0.00789 0.000001000.00000 55 A34 0.15041 -0.15041 0.000001000.00000 56 A35 -0.00854 0.00854 0.000001000.00000 57 A36 0.06347 -0.06347 0.000001000.00000 58 A37 -0.03204 0.03204 0.000001000.00000 59 A38 0.04474 -0.04474 0.000001000.00000 60 A39 -0.03929 0.03929 0.000001000.00000 61 A40 0.00633 -0.00633 0.000001000.00000 62 D1 0.00207 -0.00207 0.000001000.00000 63 D2 -0.00496 0.00496 0.000001000.00000 64 D3 -0.00922 0.00922 0.000001000.00000 65 D4 -0.01625 0.01625 0.000001000.00000 66 D5 0.07611 -0.07611 0.000001000.00000 67 D6 -0.09633 0.09633 0.000001000.00000 68 D7 -0.00368 0.00368 0.000001000.00000 69 D8 0.06487 -0.06487 0.000001000.00000 70 D9 -0.10758 0.10758 0.000001000.00000 71 D10 -0.01492 0.01492 0.000001000.00000 72 D11 0.00301 -0.00301 0.000001000.00000 73 D12 0.18750 -0.18750 0.000001000.00000 74 D13 0.03882 -0.03882 0.000001000.00000 75 D14 -0.00403 0.00403 0.000001000.00000 76 D15 0.18046 -0.18046 0.000001000.00000 77 D16 0.03178 -0.03178 0.000001000.00000 78 D17 0.02213 -0.02213 0.000001000.00000 79 D18 -0.01849 0.01849 0.000001000.00000 80 D19 -0.14801 0.14801 0.000001000.00000 81 D20 -0.18862 0.18862 0.000001000.00000 82 D21 -0.00141 0.00141 0.000001000.00000 83 D22 0.01611 -0.01611 0.000001000.00000 84 D23 0.03080 -0.03080 0.000001000.00000 85 D24 -0.06578 0.06578 0.000001000.00000 86 D25 -0.04826 0.04826 0.000001000.00000 87 D26 -0.03357 0.03357 0.000001000.00000 88 D27 0.04621 -0.04621 0.000001000.00000 89 D28 0.06374 -0.06374 0.000001000.00000 90 D29 0.07842 -0.07842 0.000001000.00000 91 D30 -0.02673 0.02673 0.000001000.00000 92 D31 -0.03572 0.03572 0.000001000.00000 93 D32 0.15675 -0.15675 0.000001000.00000 94 D33 0.14776 -0.14776 0.000001000.00000 95 D34 -0.01058 0.01058 0.000001000.00000 96 D35 0.05155 -0.05155 0.000001000.00000 97 D36 0.03253 -0.03253 0.000001000.00000 98 D37 0.00135 -0.00135 0.000001000.00000 99 D38 0.06348 -0.06348 0.000001000.00000 100 D39 0.04446 -0.04446 0.000001000.00000 101 D40 -0.07084 0.07084 0.000001000.00000 102 D41 -0.00870 0.00870 0.000001000.00000 103 D42 -0.02772 0.02772 0.000001000.00000 104 D43 -0.07018 0.07018 0.000001000.00000 105 D44 -0.01908 0.01908 0.000001000.00000 106 D45 0.05408 -0.05408 0.000001000.00000 107 D46 -0.12757 0.12757 0.000001000.00000 108 D47 0.03201 -0.03201 0.000001000.00000 109 D48 0.09390 -0.09390 0.000001000.00000 110 D49 -0.09796 0.09796 0.000001000.00000 111 D50 0.06161 -0.06161 0.000001000.00000 112 D51 -0.07713 0.07713 0.000001000.00000 113 D52 -0.06692 0.06692 0.000001000.00000 114 D53 -0.25878 0.25878 0.000001000.00000 115 D54 -0.09920 0.09920 0.000001000.00000 116 D55 0.08829 -0.08829 0.000001000.00000 117 D56 0.09850 -0.09850 0.000001000.00000 118 D57 -0.09336 0.09336 0.000001000.00000 119 D58 0.06622 -0.06622 0.000001000.00000 RFO step: Lambda0=4.670587828D-02 Lambda=-2.71296892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02459936 RMS(Int)= 0.00091129 Iteration 2 RMS(Cart)= 0.00058526 RMS(Int)= 0.00047930 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00047930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56964 -0.02069 0.00000 0.00971 0.00970 2.57935 R2 2.03038 0.01559 0.00000 0.00771 0.00771 2.03809 R3 2.87223 -0.06819 0.00000 -0.03403 -0.03409 2.83814 R4 2.03027 0.01630 0.00000 0.00746 0.00746 2.03774 R5 2.86674 -0.06209 0.00000 -0.03714 -0.03708 2.82965 R6 2.03092 0.00583 0.00000 0.00698 0.00698 2.03789 R7 2.02847 -0.00295 0.00000 0.00771 0.00768 2.03615 R8 4.20693 0.00354 0.00000 0.08099 0.08131 4.28824 R9 4.24719 0.00044 0.00000 0.02637 0.02661 4.27380 R10 4.77759 0.02320 0.00000 0.05241 0.05219 4.82978 R11 4.88091 -0.00106 0.00000 -0.03494 -0.03537 4.84555 R12 2.02448 0.01145 0.00000 0.00284 0.00284 2.02732 R13 2.02015 0.00604 0.00000 -0.00145 -0.00069 2.01947 R14 5.00854 -0.02855 0.00000 0.19706 0.19644 5.20498 R15 3.59808 -0.00062 0.00000 -0.01222 -0.01187 3.58621 R16 4.45710 -0.00577 0.00000 0.06039 0.06060 4.51770 R17 2.03170 0.00396 0.00000 0.00815 0.00828 2.03998 R18 2.03414 0.01414 0.00000 0.01067 0.01101 2.04515 R19 2.85871 -0.06520 0.00000 -0.04756 -0.04779 2.81092 R20 2.02275 0.01269 0.00000 0.00039 0.00037 2.02312 R21 2.02516 0.01224 0.00000 0.00353 0.00353 2.02869 A1 2.08484 0.00588 0.00000 -0.01114 -0.01126 2.07358 A2 2.12495 0.00646 0.00000 0.02810 0.02836 2.15331 A3 2.07338 -0.01234 0.00000 -0.01700 -0.01713 2.05624 A4 2.08442 0.00258 0.00000 -0.01067 -0.01085 2.07358 A5 2.11350 0.00966 0.00000 0.01704 0.01740 2.13090 A6 2.08526 -0.01224 0.00000 -0.00637 -0.00655 2.07871 A7 2.09168 -0.01966 0.00000 -0.00007 0.00030 2.09198 A8 2.10159 0.00405 0.00000 0.00571 0.00476 2.10636 A9 2.39730 -0.01625 0.00000 -0.01901 -0.01916 2.37814 A10 2.08926 0.01589 0.00000 -0.00681 -0.00675 2.08251 A11 1.00026 0.02850 0.00000 0.01433 0.01431 1.01457 A12 1.34781 -0.00098 0.00000 -0.02413 -0.02401 1.32380 A13 2.26244 -0.01463 0.00000 0.03974 0.04004 2.30248 A14 1.45927 0.00948 0.00000 0.01712 0.01707 1.47634 A15 0.87798 0.00361 0.00000 0.02850 0.02886 0.90684 A16 1.59078 0.00342 0.00000 0.01749 0.01677 1.60755 A17 0.74395 0.00065 0.00000 0.00055 0.00050 0.74445 A18 2.09503 0.00133 0.00000 -0.00387 -0.00502 2.09001 A19 2.08602 -0.00570 0.00000 -0.00748 -0.00994 2.07608 A20 2.01870 -0.00563 0.00000 -0.02520 -0.02554 1.99316 A21 2.09493 0.00493 0.00000 -0.00144 -0.00354 2.09139 A22 1.50178 0.00031 0.00000 -0.00751 -0.00706 1.49471 A23 1.09324 0.01029 0.00000 -0.05956 -0.05978 1.03345 A24 1.86349 -0.01001 0.00000 0.07738 0.07798 1.94146 A25 1.63407 -0.01452 0.00000 0.07939 0.07992 1.71400 A26 1.13180 0.01266 0.00000 0.01478 0.01498 1.14678 A27 1.96021 -0.00588 0.00000 -0.05361 -0.05370 1.90651 A28 1.59641 0.00455 0.00000 0.01800 0.01796 1.61438 A29 1.41581 0.00371 0.00000 0.00434 0.00479 1.42060 A30 2.08521 -0.00515 0.00000 -0.00942 -0.00926 2.07595 A31 2.09927 0.00737 0.00000 0.00426 0.00361 2.10288 A32 2.09842 -0.00197 0.00000 0.00466 0.00494 2.10336 A33 1.84253 -0.00289 0.00000 -0.00969 -0.00956 1.83297 A34 1.16731 0.00707 0.00000 -0.03730 -0.03801 1.12930 A35 1.61945 0.00367 0.00000 -0.02294 -0.02234 1.59711 A36 2.23413 0.00147 0.00000 -0.03406 -0.03428 2.19986 A37 1.50262 0.00232 0.00000 -0.00363 -0.00352 1.49909 A38 2.07696 0.00303 0.00000 -0.01260 -0.01335 2.06360 A39 2.11782 -0.00336 0.00000 0.01937 0.01885 2.13667 A40 2.08523 0.00093 0.00000 -0.01234 -0.01347 2.07177 D1 0.00565 0.00054 0.00000 0.00375 0.00402 0.00967 D2 -3.13542 0.00198 0.00000 0.00130 0.00186 -3.13356 D3 -3.12985 0.00041 0.00000 0.00927 0.00941 -3.12044 D4 0.01227 0.00185 0.00000 0.00682 0.00725 0.01951 D5 1.57031 0.01050 0.00000 0.00775 0.00808 1.57839 D6 -1.53242 0.00202 0.00000 0.04282 0.04326 -1.48917 D7 0.30018 -0.00909 0.00000 -0.00865 -0.00814 0.29204 D8 -1.56523 0.01031 0.00000 0.01322 0.01340 -1.55183 D9 1.61523 0.00182 0.00000 0.04829 0.04858 1.66380 D10 -2.83536 -0.00928 0.00000 -0.00318 -0.00282 -2.83818 D11 -1.56222 -0.00196 0.00000 0.00412 0.00373 -1.55850 D12 1.45063 0.00340 0.00000 -0.10961 -0.10954 1.34109 D13 0.19915 -0.00460 0.00000 -0.02516 -0.02529 0.17387 D14 1.57989 -0.00052 0.00000 0.00167 0.00155 1.58145 D15 -1.69044 0.00483 0.00000 -0.11207 -0.11171 -1.80215 D16 -2.94192 -0.00316 0.00000 -0.02762 -0.02746 -2.96937 D17 2.49900 -0.01846 0.00000 -0.05785 -0.05731 2.44170 D18 2.73168 -0.01562 0.00000 -0.01786 -0.01803 2.71365 D19 -0.60378 -0.02614 0.00000 -0.02298 -0.02247 -0.62625 D20 -0.37110 -0.02330 0.00000 0.01701 0.01680 -0.35430 D21 1.21054 0.00216 0.00000 -0.01342 -0.01346 1.19708 D22 -3.09594 0.00140 0.00000 -0.00252 -0.00256 -3.09850 D23 -0.93687 -0.00028 0.00000 -0.00443 -0.00428 -0.94115 D24 -0.53725 -0.00305 0.00000 -0.03618 -0.03614 -0.57338 D25 1.43947 -0.00382 0.00000 -0.02528 -0.02524 1.41423 D26 -2.68466 -0.00550 0.00000 -0.02719 -0.02696 -2.71161 D27 -2.95500 0.00081 0.00000 -0.03956 -0.03935 -2.99435 D28 -0.97828 0.00005 0.00000 -0.02866 -0.02846 -1.00674 D29 1.18078 -0.00163 0.00000 -0.03057 -0.03017 1.15061 D30 -1.43364 0.00192 0.00000 0.04825 0.04808 -1.38556 D31 -1.84144 0.00008 0.00000 0.05411 0.05323 -1.78821 D32 1.57922 0.00701 0.00000 -0.06566 -0.06538 1.51383 D33 1.17142 0.00517 0.00000 -0.05980 -0.06024 1.11118 D34 -0.89178 -0.00404 0.00000 0.02289 0.02322 -0.86856 D35 1.12162 0.00100 0.00000 0.00847 0.00853 1.13014 D36 -3.04994 -0.00110 0.00000 0.01302 0.01332 -3.03661 D37 1.22990 -0.00358 0.00000 0.00920 0.00906 1.23896 D38 -3.03989 0.00146 0.00000 -0.00522 -0.00563 -3.04553 D39 -0.92826 -0.00064 0.00000 -0.00067 -0.00084 -0.92910 D40 -2.83821 -0.00267 0.00000 0.04099 0.04131 -2.79690 D41 -0.82482 0.00238 0.00000 0.02657 0.02661 -0.79820 D42 1.28682 0.00028 0.00000 0.03113 0.03141 1.31822 D43 0.37389 -0.00257 0.00000 0.04199 0.04157 0.41547 D44 -1.85084 -0.00089 0.00000 0.03634 0.03625 -1.81458 D45 0.78820 0.00414 0.00000 -0.00935 -0.00955 0.77865 D46 -0.46575 -0.00290 0.00000 0.03967 0.03979 -0.42596 D47 2.58984 0.00528 0.00000 -0.03634 -0.03627 2.55357 D48 1.08616 0.00232 0.00000 -0.02874 -0.02797 1.05819 D49 -0.01458 -0.00437 0.00000 0.02943 0.02933 0.01475 D50 3.04102 0.00381 0.00000 -0.04658 -0.04674 2.99429 D51 -0.28492 -0.01180 0.00000 -0.03747 -0.03798 -0.32291 D52 -0.43814 -0.01214 0.00000 -0.04662 -0.04594 -0.48408 D53 -1.53888 -0.01883 0.00000 0.01154 0.01136 -1.52752 D54 1.51672 -0.01066 0.00000 -0.06447 -0.06470 1.45202 D55 2.83079 -0.00053 0.00000 -0.06028 -0.06057 2.77022 D56 2.67757 -0.00088 0.00000 -0.06943 -0.06852 2.60904 D57 1.57683 -0.00757 0.00000 -0.01127 -0.01122 1.56561 D58 -1.65076 0.00060 0.00000 -0.08728 -0.08728 -1.73804 Item Value Threshold Converged? Maximum Force 0.068192 0.000450 NO RMS Force 0.013805 0.000300 NO Maximum Displacement 0.090329 0.001800 NO RMS Displacement 0.024681 0.001200 NO Predicted change in Energy=-3.798973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140951 0.650236 1.511068 2 6 0 -0.155860 -0.681742 1.538988 3 1 0 0.243350 1.179551 2.445158 4 1 0 -0.288381 -1.164654 2.493983 5 6 0 0.320645 1.430220 0.240252 6 1 0 -0.526645 1.918262 -0.214584 7 1 0 1.274146 1.452560 -0.261053 8 6 0 -0.304660 -1.490022 0.287305 9 1 0 -1.264230 -1.565986 -0.186386 10 1 0 0.573910 -1.793627 -0.239919 11 6 0 -0.196960 1.138044 -1.949766 12 1 0 -1.051762 1.285761 -1.307238 13 1 0 0.180527 1.976646 -2.520302 14 1 0 1.266945 -0.376310 -1.294590 15 6 0 0.488193 -0.181172 -2.002846 16 1 0 0.137678 -0.987423 -2.618944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364932 0.000000 3 H 1.078510 2.108299 0.000000 4 H 2.108145 1.078324 2.404251 0.000000 5 C 1.501879 2.524708 2.220455 3.490500 0.000000 6 H 2.243089 3.157928 2.865800 4.110654 1.078406 7 H 2.251281 3.136926 2.908719 4.108713 1.077483 8 C 2.505368 1.497387 3.476099 2.230596 2.986809 9 H 3.125304 2.233223 4.090940 2.880577 3.416299 10 H 3.037412 2.221118 4.019788 2.934855 3.269234 11 C 3.511341 3.935062 4.417119 5.005765 2.269242 12 H 3.125589 3.574173 3.971028 4.586564 2.073425 13 H 4.244158 4.863951 5.029423 5.935546 2.817601 14 H 3.192707 3.185409 4.177818 4.170590 2.552406 15 C 3.627590 3.634551 4.657924 4.668167 2.766974 16 H 4.442853 4.179474 5.509271 5.133709 3.748797 6 7 8 9 10 6 H 0.000000 7 H 1.860614 0.000000 8 C 3.452183 3.384097 0.000000 9 H 3.561574 3.944686 1.072813 0.000000 10 H 3.871689 3.320919 1.068656 1.852956 0.000000 11 C 1.930877 2.261598 3.452943 3.400052 3.480303 12 H 1.367369 2.555812 3.287202 3.071468 3.642061 13 H 2.412434 2.564153 4.487299 4.481599 4.423783 14 H 3.106194 2.100718 2.492527 3.008371 1.897739 15 C 2.938605 2.514089 2.754359 2.878928 2.390663 16 H 3.829527 3.578370 2.982373 2.866604 2.549514 11 12 13 14 15 11 C 0.000000 12 H 1.079513 0.000000 13 H 1.082248 1.862091 0.000000 14 H 2.205797 2.852901 2.866893 0.000000 15 C 1.487475 2.237683 2.240222 1.070589 0.000000 16 H 2.253307 2.881442 2.966020 1.844619 1.073536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418090 -0.961011 -0.102512 2 6 0 -1.848466 0.323267 0.066149 3 1 0 -2.150898 -1.747701 -0.187912 4 1 0 -2.908617 0.513394 0.118246 5 6 0 0.032608 -1.345135 -0.162209 6 1 0 0.555908 -1.608899 0.743078 7 1 0 0.576874 -1.295230 -1.090786 8 6 0 -0.895857 1.472660 0.182775 9 1 0 -0.524661 1.760645 1.147247 10 1 0 -0.425764 1.846638 -0.701069 11 6 0 2.008067 -0.382404 0.403622 12 1 0 1.384201 -0.643644 1.244986 13 1 0 2.819018 -1.043788 0.127592 14 1 0 1.034584 0.750998 -1.219114 15 6 0 1.719455 0.835203 -0.400566 16 1 0 2.053049 1.812097 -0.105823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9897051 2.5316821 1.8183126 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.9722267540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002970 0.002043 -0.003979 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.364171055866 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0173 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=8.16D-01 Max=1.04D+01 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.59D-01 Max=9.00D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.86D-02 Max=5.74D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.91D-02 Max=1.99D-01 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.20D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.03D-03 Max=1.09D-02 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.89D-04 Max=1.26D-03 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.44D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=4.98D-06 Max=2.58D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 43 RMS=7.29D-07 Max=4.90D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=1.02D-07 Max=6.11D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 2 RMS=1.70D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 12 NonCon= 0 RMS=3.09D-09 Max=2.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 96.88 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004383414 -0.020242410 -0.069151107 2 6 0.004331299 0.009238141 -0.063034449 3 1 0.001532838 0.012973224 0.008289132 4 1 -0.003576471 -0.011219775 0.009935134 5 6 0.000720490 -0.028594630 0.028108275 6 1 -0.003667206 0.037643055 0.036301716 7 1 0.016543745 0.011051269 0.010174272 8 6 0.012803856 0.061578710 0.022687103 9 1 -0.011962612 -0.007814678 0.000624784 10 1 0.012112739 -0.017772657 0.000966588 11 6 0.052790388 -0.076022711 0.026932657 12 1 -0.043640505 -0.016211761 -0.037475002 13 1 0.008786674 0.006104675 0.003827624 14 1 0.028281184 0.004117262 -0.007256448 15 6 -0.062396601 0.042805250 0.034154177 16 1 -0.008276404 -0.007632965 -0.005084456 ------------------------------------------------------------------- Cartesian Forces: Max 0.076022711 RMS 0.029106912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060458506 RMS 0.012416990 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02827 -0.01738 -0.00751 -0.00417 0.00089 Eigenvalues --- 0.00253 0.00280 0.00449 0.00489 0.00809 Eigenvalues --- 0.01006 0.01107 0.01450 0.01734 0.02138 Eigenvalues --- 0.02661 0.03016 0.03462 0.03529 0.03641 Eigenvalues --- 0.03915 0.04680 0.04877 0.05516 0.08154 Eigenvalues --- 0.09845 0.10206 0.12093 0.28102 0.30170 Eigenvalues --- 0.31085 0.32303 0.33358 0.34540 0.35231 Eigenvalues --- 0.36218 0.38003 0.39266 0.40140 0.41142 Eigenvalues --- 0.41228 0.667271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D57 D54 D53 D50 1 0.33640 0.33459 0.28058 0.27876 0.22786 D49 D47 D46 R15 A35 1 0.22604 0.22559 0.22377 -0.22226 0.16512 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.03751 0.03751 -0.04385 -0.01738 2 R2 0.00317 -0.00317 -0.01118 -0.02827 3 R3 0.00742 -0.00742 0.00564 -0.00751 4 R4 0.00321 -0.00321 -0.00384 -0.00417 5 R5 0.00178 -0.00178 -0.00416 0.00089 6 R6 0.00580 -0.00580 -0.00275 0.00253 7 R7 -0.02451 0.02451 0.00066 0.00280 8 R8 -0.35674 0.35674 -0.00142 0.00449 9 R9 -0.10662 0.10662 -0.00119 0.00489 10 R10 0.08597 -0.08597 0.00041 0.00809 11 R11 -0.13233 0.13233 0.00249 0.01006 12 R12 0.00765 -0.00765 -0.00364 0.01107 13 R13 0.02009 -0.02009 0.00194 0.01450 14 R14 -0.45911 0.45911 0.00139 0.01734 15 R15 0.07297 -0.07297 0.00745 0.02138 16 R16 -0.17399 0.17399 -0.00233 0.02661 17 R17 -0.01109 0.01109 -0.00375 0.03016 18 R18 -0.00338 0.00338 -0.00281 0.03462 19 R19 0.02862 -0.02862 0.00116 0.03529 20 R20 0.02511 -0.02511 -0.00642 0.03641 21 R21 0.00637 -0.00637 0.00102 0.03915 22 A1 0.00159 -0.00159 0.00459 0.04680 23 A2 0.00377 -0.00377 0.00432 0.04877 24 A3 -0.00524 0.00524 -0.00671 0.05516 25 A4 0.00521 -0.00521 0.02715 0.08154 26 A5 -0.00124 0.00124 0.00454 0.09845 27 A6 -0.00398 0.00398 -0.00594 0.10206 28 A7 -0.02230 0.02230 0.00725 0.12093 29 A8 -0.03212 0.03212 -0.00856 0.28102 30 A9 -0.05180 0.05180 -0.02802 0.30170 31 A10 0.06488 -0.06488 -0.02190 0.31085 32 A11 0.07012 -0.07012 -0.02375 0.32303 33 A12 0.10875 -0.10875 0.00326 0.33358 34 A13 -0.15642 0.15642 -0.00584 0.34540 35 A14 -0.08270 0.08270 0.01426 0.35231 36 A15 -0.11259 0.11259 -0.01377 0.36218 37 A16 -0.09336 0.09336 -0.01357 0.38003 38 A17 0.00178 -0.00178 0.00202 0.39266 39 A18 0.00195 -0.00195 -0.00242 0.40140 40 A19 0.02200 -0.02200 -0.00247 0.41142 41 A20 -0.00875 0.00875 -0.00261 0.41228 42 A21 0.01494 -0.01494 -0.01666 0.66727 43 A22 0.02873 -0.02873 0.000001000.00000 44 A23 0.12647 -0.12647 0.000001000.00000 45 A24 -0.13587 0.13587 0.000001000.00000 46 A25 -0.17796 0.17796 0.000001000.00000 47 A26 0.08676 -0.08676 0.000001000.00000 48 A27 0.01883 -0.01883 0.000001000.00000 49 A28 0.02666 -0.02666 0.000001000.00000 50 A29 0.04917 -0.04917 0.000001000.00000 51 A30 0.00267 -0.00267 0.000001000.00000 52 A31 0.00693 -0.00693 0.000001000.00000 53 A32 -0.00312 0.00312 0.000001000.00000 54 A33 0.00620 -0.00620 0.000001000.00000 55 A34 0.15360 -0.15360 0.000001000.00000 56 A35 -0.01340 0.01340 0.000001000.00000 57 A36 0.06546 -0.06546 0.000001000.00000 58 A37 -0.03707 0.03707 0.000001000.00000 59 A38 0.05011 -0.05011 0.000001000.00000 60 A39 -0.04053 0.04053 0.000001000.00000 61 A40 0.01141 -0.01141 0.000001000.00000 62 D1 0.00111 -0.00111 0.000001000.00000 63 D2 -0.00604 0.00604 0.000001000.00000 64 D3 -0.01073 0.01073 0.000001000.00000 65 D4 -0.01788 0.01788 0.000001000.00000 66 D5 0.06529 -0.06529 0.000001000.00000 67 D6 -0.10244 0.10244 0.000001000.00000 68 D7 -0.00249 0.00249 0.000001000.00000 69 D8 0.05352 -0.05352 0.000001000.00000 70 D9 -0.11421 0.11421 0.000001000.00000 71 D10 -0.01426 0.01426 0.000001000.00000 72 D11 0.01009 -0.01009 0.000001000.00000 73 D12 0.19209 -0.19209 0.000001000.00000 74 D13 0.04211 -0.04211 0.000001000.00000 75 D14 0.00293 -0.00293 0.000001000.00000 76 D15 0.18493 -0.18493 0.000001000.00000 77 D16 0.03494 -0.03494 0.000001000.00000 78 D17 0.02727 -0.02727 0.000001000.00000 79 D18 -0.01409 0.01409 0.000001000.00000 80 D19 -0.13592 0.13592 0.000001000.00000 81 D20 -0.17728 0.17728 0.000001000.00000 82 D21 -0.00019 0.00019 0.000001000.00000 83 D22 0.01216 -0.01216 0.000001000.00000 84 D23 0.02604 -0.02604 0.000001000.00000 85 D24 -0.05443 0.05443 0.000001000.00000 86 D25 -0.04208 0.04208 0.000001000.00000 87 D26 -0.02820 0.02820 0.000001000.00000 88 D27 0.05158 -0.05158 0.000001000.00000 89 D28 0.06393 -0.06393 0.000001000.00000 90 D29 0.07781 -0.07781 0.000001000.00000 91 D30 -0.02271 0.02271 0.000001000.00000 92 D31 -0.03339 0.03339 0.000001000.00000 93 D32 0.15761 -0.15761 0.000001000.00000 94 D33 0.14692 -0.14692 0.000001000.00000 95 D34 -0.01602 0.01602 0.000001000.00000 96 D35 0.04928 -0.04928 0.000001000.00000 97 D36 0.03009 -0.03009 0.000001000.00000 98 D37 -0.00170 0.00170 0.000001000.00000 99 D38 0.06361 -0.06361 0.000001000.00000 100 D39 0.04442 -0.04442 0.000001000.00000 101 D40 -0.07887 0.07887 0.000001000.00000 102 D41 -0.01357 0.01357 0.000001000.00000 103 D42 -0.03276 0.03276 0.000001000.00000 104 D43 -0.07664 0.07664 0.000001000.00000 105 D44 -0.02187 0.02187 0.000001000.00000 106 D45 0.05455 -0.05455 0.000001000.00000 107 D46 -0.12725 0.12725 0.000001000.00000 108 D47 0.02570 -0.02570 0.000001000.00000 109 D48 0.09431 -0.09431 0.000001000.00000 110 D49 -0.09534 0.09534 0.000001000.00000 111 D50 0.05761 -0.05761 0.000001000.00000 112 D51 -0.06371 0.06371 0.000001000.00000 113 D52 -0.05587 0.05587 0.000001000.00000 114 D53 -0.24551 0.24551 0.000001000.00000 115 D54 -0.09256 0.09256 0.000001000.00000 116 D55 0.09395 -0.09395 0.000001000.00000 117 D56 0.10179 -0.10179 0.000001000.00000 118 D57 -0.08785 0.08785 0.000001000.00000 119 D58 0.06510 -0.06510 0.000001000.00000 RFO step: Lambda0=3.600745726D-02 Lambda=-3.61545938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02881771 RMS(Int)= 0.00086346 Iteration 2 RMS(Cart)= 0.00060994 RMS(Int)= 0.00031102 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00031102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57935 -0.02159 0.00000 0.01592 0.01584 2.59519 R2 2.03809 0.01369 0.00000 0.00678 0.00678 2.04487 R3 2.83814 -0.06046 0.00000 -0.04573 -0.04568 2.79246 R4 2.03774 0.01426 0.00000 0.00685 0.00685 2.04459 R5 2.82965 -0.05564 0.00000 -0.04313 -0.04326 2.78639 R6 2.03789 0.00461 0.00000 0.00582 0.00582 2.04372 R7 2.03615 -0.00286 0.00000 0.01064 0.01068 2.04683 R8 4.28824 0.00264 0.00000 0.13195 0.13235 4.42060 R9 4.27380 0.00011 0.00000 0.04468 0.04483 4.31863 R10 4.82978 0.02121 0.00000 0.04794 0.04772 4.87750 R11 4.84555 -0.00250 0.00000 -0.00600 -0.00630 4.83925 R12 2.02732 0.01098 0.00000 0.00348 0.00348 2.03080 R13 2.01947 0.00765 0.00000 0.00187 0.00261 2.02208 R14 5.20498 -0.02264 0.00000 0.16212 0.16133 5.36632 R15 3.58621 -0.00009 0.00000 0.01424 0.01493 3.60114 R16 4.51770 -0.00511 0.00000 0.03537 0.03547 4.55317 R17 2.03998 0.00222 0.00000 0.00708 0.00720 2.04719 R18 2.04515 0.01141 0.00000 0.00954 0.00979 2.05494 R19 2.81092 -0.05879 0.00000 -0.06595 -0.06606 2.74486 R20 2.02312 0.01347 0.00000 0.00180 0.00165 2.02477 R21 2.02869 0.01135 0.00000 0.00553 0.00553 2.03422 A1 2.07358 0.00378 0.00000 -0.01220 -0.01224 2.06134 A2 2.15331 0.00697 0.00000 0.01313 0.01317 2.16649 A3 2.05624 -0.01075 0.00000 -0.00106 -0.00111 2.05513 A4 2.07358 0.00164 0.00000 -0.01302 -0.01297 2.06061 A5 2.13090 0.00847 0.00000 0.01249 0.01234 2.14324 A6 2.07871 -0.01012 0.00000 0.00051 0.00057 2.07928 A7 2.09198 -0.01662 0.00000 0.00310 0.00333 2.09531 A8 2.10636 0.00262 0.00000 0.01320 0.01237 2.11873 A9 2.37814 -0.01396 0.00000 -0.00905 -0.00906 2.36908 A10 2.08251 0.01447 0.00000 -0.01854 -0.01847 2.06404 A11 1.01457 0.02522 0.00000 0.01247 0.01241 1.02698 A12 1.32380 -0.00079 0.00000 -0.03776 -0.03758 1.28622 A13 2.30248 -0.01241 0.00000 0.05773 0.05786 2.36033 A14 1.47634 0.00763 0.00000 0.03026 0.03034 1.50668 A15 0.90684 0.00351 0.00000 0.04636 0.04664 0.95348 A16 1.60755 0.00265 0.00000 0.03073 0.03018 1.63772 A17 0.74445 0.00014 0.00000 -0.00306 -0.00307 0.74138 A18 2.09001 0.00083 0.00000 -0.00516 -0.00535 2.08466 A19 2.07608 -0.00466 0.00000 -0.00229 -0.00347 2.07261 A20 1.99316 -0.00556 0.00000 -0.00934 -0.00933 1.98383 A21 2.09139 0.00470 0.00000 -0.00603 -0.00646 2.08492 A22 1.49471 0.00108 0.00000 0.01324 0.01331 1.50802 A23 1.03345 0.00845 0.00000 -0.05706 -0.05713 0.97632 A24 1.94146 -0.00779 0.00000 0.08183 0.08229 2.02375 A25 1.71400 -0.01259 0.00000 0.07407 0.07451 1.78850 A26 1.14678 0.01203 0.00000 0.00795 0.00821 1.15499 A27 1.90651 -0.00544 0.00000 -0.04719 -0.04726 1.85925 A28 1.61438 0.00380 0.00000 0.00204 0.00189 1.61626 A29 1.42060 0.00293 0.00000 -0.01063 -0.01012 1.41048 A30 2.07595 -0.00423 0.00000 -0.01259 -0.01271 2.06323 A31 2.10288 0.00646 0.00000 0.00656 0.00613 2.10901 A32 2.10336 -0.00180 0.00000 0.00419 0.00394 2.10730 A33 1.83297 -0.00322 0.00000 0.00206 0.00220 1.83516 A34 1.12930 0.00771 0.00000 -0.00875 -0.00924 1.12006 A35 1.59711 0.00296 0.00000 -0.03042 -0.03007 1.56703 A36 2.19986 0.00110 0.00000 -0.01879 -0.01901 2.18085 A37 1.49909 0.00195 0.00000 -0.01282 -0.01292 1.48617 A38 2.06360 0.00403 0.00000 -0.00181 -0.00180 2.06180 A39 2.13667 -0.00382 0.00000 0.01287 0.01264 2.14931 A40 2.07177 0.00081 0.00000 -0.01646 -0.01687 2.05489 D1 0.00967 0.00050 0.00000 -0.00073 -0.00052 0.00915 D2 -3.13356 0.00135 0.00000 -0.01135 -0.01090 3.13873 D3 -3.12044 0.00069 0.00000 0.01189 0.01192 -3.10852 D4 0.01951 0.00153 0.00000 0.00128 0.00155 0.02106 D5 1.57839 0.00984 0.00000 0.02792 0.02815 1.60654 D6 -1.48917 0.00177 0.00000 0.06401 0.06446 -1.42471 D7 0.29204 -0.00799 0.00000 0.00932 0.00962 0.30166 D8 -1.55183 0.00993 0.00000 0.04050 0.04062 -1.51121 D9 1.66380 0.00187 0.00000 0.07659 0.07693 1.74073 D10 -2.83818 -0.00790 0.00000 0.02189 0.02209 -2.81608 D11 -1.55850 -0.00188 0.00000 -0.03621 -0.03632 -1.59482 D12 1.34109 0.00276 0.00000 -0.09943 -0.09947 1.24163 D13 0.17387 -0.00367 0.00000 -0.02825 -0.02837 0.14550 D14 1.58145 -0.00102 0.00000 -0.04687 -0.04681 1.53463 D15 -1.80215 0.00361 0.00000 -0.11009 -0.10996 -1.91210 D16 -2.96937 -0.00282 0.00000 -0.03890 -0.03886 -3.00823 D17 2.44170 -0.01619 0.00000 -0.04806 -0.04735 2.39435 D18 2.71365 -0.01349 0.00000 -0.01500 -0.01509 2.69856 D19 -0.62625 -0.02291 0.00000 -0.01306 -0.01256 -0.63881 D20 -0.35430 -0.02020 0.00000 0.01999 0.01970 -0.33460 D21 1.19708 0.00181 0.00000 -0.00850 -0.00865 1.18842 D22 -3.09850 0.00114 0.00000 -0.00505 -0.00514 -3.10364 D23 -0.94115 -0.00068 0.00000 -0.01295 -0.01266 -0.95381 D24 -0.57338 -0.00276 0.00000 -0.02872 -0.02883 -0.60221 D25 1.41423 -0.00343 0.00000 -0.02527 -0.02531 1.38891 D26 -2.71161 -0.00525 0.00000 -0.03317 -0.03283 -2.74444 D27 -2.99435 0.00054 0.00000 -0.03179 -0.03181 -3.02616 D28 -1.00674 -0.00012 0.00000 -0.02834 -0.02829 -1.03503 D29 1.15061 -0.00195 0.00000 -0.03624 -0.03581 1.11479 D30 -1.38556 0.00275 0.00000 0.03314 0.03358 -1.35198 D31 -1.78821 0.00096 0.00000 0.03530 0.03468 -1.75354 D32 1.51383 0.00684 0.00000 -0.03000 -0.02942 1.48442 D33 1.11118 0.00505 0.00000 -0.02784 -0.02832 1.08287 D34 -0.86856 -0.00396 0.00000 0.02091 0.02112 -0.84743 D35 1.13014 0.00240 0.00000 0.01739 0.01751 1.14765 D36 -3.03661 -0.00024 0.00000 0.01727 0.01741 -3.01920 D37 1.23896 -0.00352 0.00000 0.01983 0.01980 1.25876 D38 -3.04553 0.00284 0.00000 0.01631 0.01619 -3.02934 D39 -0.92910 0.00020 0.00000 0.01620 0.01609 -0.91301 D40 -2.79690 -0.00318 0.00000 0.03394 0.03424 -2.76266 D41 -0.79820 0.00318 0.00000 0.03042 0.03063 -0.76758 D42 1.31822 0.00054 0.00000 0.03031 0.03053 1.34875 D43 0.41547 -0.00317 0.00000 0.03543 0.03531 0.45077 D44 -1.81458 -0.00031 0.00000 0.03837 0.03822 -1.77636 D45 0.77865 0.00299 0.00000 -0.01570 -0.01579 0.76286 D46 -0.42596 -0.00459 0.00000 -0.00658 -0.00617 -0.43213 D47 2.55357 0.00287 0.00000 -0.04712 -0.04693 2.50664 D48 1.05819 0.00129 0.00000 -0.03604 -0.03563 1.02256 D49 0.01475 -0.00598 0.00000 -0.02041 -0.02035 -0.00560 D50 2.99429 0.00148 0.00000 -0.06096 -0.06111 2.93317 D51 -0.32291 -0.01211 0.00000 -0.02480 -0.02524 -0.34815 D52 -0.48408 -0.01242 0.00000 -0.03130 -0.03090 -0.51498 D53 -1.52752 -0.01969 0.00000 -0.01568 -0.01562 -1.54313 D54 1.45202 -0.01222 0.00000 -0.05622 -0.05638 1.39564 D55 2.77022 -0.00159 0.00000 -0.06975 -0.07005 2.70017 D56 2.60904 -0.00190 0.00000 -0.07624 -0.07570 2.53335 D57 1.56561 -0.00917 0.00000 -0.06062 -0.06042 1.50519 D58 -1.73804 -0.00170 0.00000 -0.10116 -0.10119 -1.83923 Item Value Threshold Converged? Maximum Force 0.060459 0.000450 NO RMS Force 0.012417 0.000300 NO Maximum Displacement 0.101232 0.001800 NO RMS Displacement 0.028802 0.001200 NO Predicted change in Energy=-1.111194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140232 0.648264 1.512456 2 6 0 -0.159397 -0.691572 1.544886 3 1 0 0.219788 1.175776 2.453910 4 1 0 -0.310648 -1.156114 2.510257 5 6 0 0.333155 1.424879 0.270173 6 1 0 -0.503203 1.940836 -0.181393 7 1 0 1.275890 1.411447 -0.262977 8 6 0 -0.296002 -1.509205 0.325480 9 1 0 -1.262050 -1.616917 -0.132816 10 1 0 0.582859 -1.743884 -0.238000 11 6 0 -0.194440 1.128952 -1.989538 12 1 0 -1.059395 1.273790 -1.353562 13 1 0 0.206554 1.991599 -2.516363 14 1 0 1.263667 -0.347324 -1.341446 15 6 0 0.480541 -0.155915 -2.047213 16 1 0 0.120296 -0.984269 -2.632728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373313 0.000000 3 H 1.082097 2.111183 0.000000 4 H 2.110611 1.081951 2.392122 0.000000 5 C 1.477706 2.519298 2.200821 3.477640 0.000000 6 H 2.225730 3.166672 2.837755 4.107694 1.081489 7 H 2.241502 3.122676 2.924444 4.098817 1.083134 8 C 2.500777 1.474495 3.464878 2.213174 3.001290 9 H 3.131191 2.210609 4.084866 2.846637 3.458265 10 H 2.997063 2.199315 3.987809 2.949024 3.218951 11 C 3.550638 3.975888 4.462960 5.048087 2.339278 12 H 3.169297 3.615749 4.017805 4.625381 2.144420 13 H 4.247391 4.881298 5.036801 5.953361 2.846399 14 H 3.224603 3.236438 4.220693 4.238894 2.569800 15 C 3.665210 3.687767 4.701224 4.732538 2.809077 16 H 4.455122 4.197185 5.527168 5.163868 3.778377 6 7 8 9 10 6 H 0.000000 7 H 1.857977 0.000000 8 C 3.493227 3.368581 0.000000 9 H 3.638105 3.953362 1.074656 0.000000 10 H 3.841861 3.230639 1.070038 1.852261 0.000000 11 C 2.005961 2.285319 3.511338 3.482385 3.453298 12 H 1.458862 2.581062 3.338714 3.144435 3.612178 13 H 2.440987 2.560821 4.536988 4.567218 4.391626 14 H 3.115001 2.063134 2.561480 3.074394 1.905642 15 C 2.974122 2.504536 2.839734 2.972552 2.409433 16 H 3.867044 3.562382 3.033127 2.925864 2.554545 11 12 13 14 15 11 C 0.000000 12 H 1.083324 0.000000 13 H 1.087428 1.862789 0.000000 14 H 2.173819 2.832803 2.822850 0.000000 15 C 1.452518 2.212828 2.215172 1.071462 0.000000 16 H 2.231245 2.850748 2.979391 1.838587 1.076464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420971 -0.961219 -0.097299 2 6 0 -1.857368 0.330729 0.065236 3 1 0 -2.163257 -1.746313 -0.157079 4 1 0 -2.923250 0.503025 0.134707 5 6 0 0.002123 -1.353072 -0.167078 6 1 0 0.529445 -1.640550 0.732314 7 1 0 0.567283 -1.264554 -1.086827 8 6 0 -0.936815 1.478442 0.162572 9 1 0 -0.591156 1.797904 1.128672 10 1 0 -0.410536 1.791990 -0.714753 11 6 0 2.042325 -0.363789 0.408350 12 1 0 1.421750 -0.614225 1.260264 13 1 0 2.819848 -1.065072 0.114821 14 1 0 1.089600 0.727409 -1.212481 15 6 0 1.769546 0.818946 -0.389483 16 1 0 2.067230 1.810161 -0.093424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0011046 2.4647691 1.7827936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6392683285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002940 0.001392 0.000461 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.351189800670 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 1.0167 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=6.84D-01 Max=9.67D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.57D-01 Max=1.50D+00 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.94D-02 Max=6.04D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.30D-02 Max=1.13D-01 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.22D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.62D-05 Max=7.34D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.10D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=3.57D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=9.26D-08 Max=8.98D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 3 RMS=1.90D-08 Max=1.79D-07 NDo= 51 LinEq1: Iter= 12 NonCon= 0 RMS=3.04D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 102.12 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005369749 -0.005808293 -0.066680725 2 6 0.007396518 -0.004755714 -0.061493796 3 1 -0.005481795 0.010929282 0.008070407 4 1 -0.008595783 -0.006954614 0.008958149 5 6 0.002364392 -0.029310155 0.048647102 6 1 -0.001201398 0.032944671 0.031016747 7 1 0.010133163 0.002128823 0.005505094 8 6 0.008094694 0.053719089 0.041995975 9 1 -0.011277362 -0.013101892 0.002591823 10 1 0.012036896 -0.008786499 -0.005213804 11 6 0.045954943 -0.072710997 0.002933495 12 1 -0.041531649 -0.014774408 -0.039204687 13 1 0.013121184 0.007238168 0.014090501 14 1 0.035324025 0.005066919 -0.013124249 15 6 -0.056065520 0.054988589 0.016857646 16 1 -0.015642059 -0.010812967 0.005050323 ------------------------------------------------------------------- Cartesian Forces: Max 0.072710997 RMS 0.028528806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061440424 RMS 0.011993001 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03700 -0.03582 -0.00832 -0.00027 0.00175 Eigenvalues --- 0.00201 0.00300 0.00400 0.00625 0.00676 Eigenvalues --- 0.01007 0.01134 0.01406 0.01738 0.02201 Eigenvalues --- 0.02617 0.03100 0.03479 0.03559 0.03777 Eigenvalues --- 0.03940 0.04261 0.04996 0.05222 0.07419 Eigenvalues --- 0.09436 0.09822 0.11570 0.27648 0.30363 Eigenvalues --- 0.31850 0.32688 0.33670 0.34637 0.35301 Eigenvalues --- 0.37191 0.37889 0.38811 0.40094 0.41286 Eigenvalues --- 0.43061 0.634961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D57 D8 D49 D46 1 0.28575 0.26022 -0.23713 0.21058 0.20821 D53 D32 D11 D58 D33 1 0.20254 -0.20254 0.19922 0.18262 -0.17071 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.03944 0.03944 -0.02105 -0.03582 2 R2 0.00242 -0.00242 -0.02451 -0.03700 3 R3 0.01137 -0.01137 -0.00013 -0.00832 4 R4 0.00244 -0.00244 0.00042 -0.00027 5 R5 0.00604 -0.00604 0.00313 0.00175 6 R6 0.00500 -0.00500 0.00372 0.00201 7 R7 -0.02616 0.02616 -0.00546 0.00300 8 R8 -0.36837 0.36837 -0.00053 0.00400 9 R9 -0.11391 0.11391 0.00198 0.00625 10 R10 0.07037 -0.07037 0.00327 0.00676 11 R11 -0.13454 0.13454 0.00010 0.01007 12 R12 0.00690 -0.00690 -0.00524 0.01134 13 R13 0.02051 -0.02051 0.00219 0.01406 14 R14 -0.46161 0.46161 0.00048 0.01738 15 R15 0.05956 -0.05956 0.00601 0.02201 16 R16 -0.18287 0.18287 -0.00493 0.02617 17 R17 -0.01157 0.01157 0.00298 0.03100 18 R18 -0.00624 0.00624 -0.00256 0.03479 19 R19 0.03451 -0.03451 -0.00066 0.03559 20 R20 0.02723 -0.02723 -0.00782 0.03777 21 R21 0.00555 -0.00555 0.00105 0.03940 22 A1 0.00254 -0.00254 -0.00382 0.04261 23 A2 0.00282 -0.00282 0.00343 0.04996 24 A3 -0.00510 0.00510 -0.00322 0.05222 25 A4 0.00608 -0.00608 0.02538 0.07419 26 A5 -0.00191 0.00191 0.00372 0.09436 27 A6 -0.00423 0.00423 -0.00586 0.09822 28 A7 -0.01973 0.01973 -0.00610 0.11570 29 A8 -0.02961 0.02961 0.00043 0.27648 30 A9 -0.04835 0.04835 -0.03896 0.30363 31 A10 0.06411 -0.06411 -0.00353 0.31850 32 A11 0.06122 -0.06122 -0.00223 0.32688 33 A12 0.10892 -0.10892 0.00374 0.33670 34 A13 -0.16078 0.16078 -0.01024 0.34637 35 A14 -0.08466 0.08466 0.01526 0.35301 36 A15 -0.11739 0.11739 -0.00285 0.37191 37 A16 -0.09386 0.09386 -0.01338 0.37889 38 A17 0.00287 -0.00287 0.00430 0.38811 39 A18 0.00497 -0.00497 -0.00351 0.40094 40 A19 0.02597 -0.02597 -0.00039 0.41286 41 A20 -0.00878 0.00878 -0.00644 0.43061 42 A21 0.01654 -0.01654 -0.02037 0.63496 43 A22 0.02238 -0.02238 0.000001000.00000 44 A23 0.12703 -0.12703 0.000001000.00000 45 A24 -0.14156 0.14156 0.000001000.00000 46 A25 -0.18091 0.18091 0.000001000.00000 47 A26 0.07868 -0.07868 0.000001000.00000 48 A27 0.02357 -0.02357 0.000001000.00000 49 A28 0.02450 -0.02450 0.000001000.00000 50 A29 0.04516 -0.04516 0.000001000.00000 51 A30 0.00662 -0.00662 0.000001000.00000 52 A31 0.00605 -0.00605 0.000001000.00000 53 A32 -0.00080 0.00080 0.000001000.00000 54 A33 0.00391 -0.00391 0.000001000.00000 55 A34 0.15262 -0.15262 0.000001000.00000 56 A35 -0.01724 0.01724 0.000001000.00000 57 A36 0.06617 -0.06617 0.000001000.00000 58 A37 -0.04038 0.04038 0.000001000.00000 59 A38 0.05207 -0.05207 0.000001000.00000 60 A39 -0.04214 0.04214 0.000001000.00000 61 A40 0.01441 -0.01441 0.000001000.00000 62 D1 0.00038 -0.00038 0.000001000.00000 63 D2 -0.00623 0.00623 0.000001000.00000 64 D3 -0.01279 0.01279 0.000001000.00000 65 D4 -0.01939 0.01939 0.000001000.00000 66 D5 0.05366 -0.05366 0.000001000.00000 67 D6 -0.10925 0.10925 0.000001000.00000 68 D7 -0.00287 0.00287 0.000001000.00000 69 D8 0.04044 -0.04044 0.000001000.00000 70 D9 -0.12247 0.12247 0.000001000.00000 71 D10 -0.01609 0.01609 0.000001000.00000 72 D11 0.01966 -0.01966 0.000001000.00000 73 D12 0.19445 -0.19445 0.000001000.00000 74 D13 0.04507 -0.04507 0.000001000.00000 75 D14 0.01305 -0.01305 0.000001000.00000 76 D15 0.18785 -0.18785 0.000001000.00000 77 D16 0.03847 -0.03847 0.000001000.00000 78 D17 0.03014 -0.03014 0.000001000.00000 79 D18 -0.01112 0.01112 0.000001000.00000 80 D19 -0.12492 0.12492 0.000001000.00000 81 D20 -0.16618 0.16618 0.000001000.00000 82 D21 -0.00075 0.00075 0.000001000.00000 83 D22 0.00830 -0.00830 0.000001000.00000 84 D23 0.02271 -0.02271 0.000001000.00000 85 D24 -0.04641 0.04641 0.000001000.00000 86 D25 -0.03736 0.03736 0.000001000.00000 87 D26 -0.02295 0.02295 0.000001000.00000 88 D27 0.05533 -0.05533 0.000001000.00000 89 D28 0.06438 -0.06438 0.000001000.00000 90 D29 0.07879 -0.07879 0.000001000.00000 91 D30 -0.01990 0.01990 0.000001000.00000 92 D31 -0.02853 0.02853 0.000001000.00000 93 D32 0.15287 -0.15287 0.000001000.00000 94 D33 0.14424 -0.14424 0.000001000.00000 95 D34 -0.02102 0.02102 0.000001000.00000 96 D35 0.04734 -0.04734 0.000001000.00000 97 D36 0.02821 -0.02821 0.000001000.00000 98 D37 -0.00658 0.00658 0.000001000.00000 99 D38 0.06178 -0.06178 0.000001000.00000 100 D39 0.04264 -0.04264 0.000001000.00000 101 D40 -0.08616 0.08616 0.000001000.00000 102 D41 -0.01780 0.01780 0.000001000.00000 103 D42 -0.03693 0.03693 0.000001000.00000 104 D43 -0.08286 0.08286 0.000001000.00000 105 D44 -0.02387 0.02387 0.000001000.00000 106 D45 0.05544 -0.05544 0.000001000.00000 107 D46 -0.12406 0.12406 0.000001000.00000 108 D47 0.02018 -0.02018 0.000001000.00000 109 D48 0.09606 -0.09606 0.000001000.00000 110 D49 -0.08916 0.08916 0.000001000.00000 111 D50 0.05508 -0.05508 0.000001000.00000 112 D51 -0.05247 0.05247 0.000001000.00000 113 D52 -0.04676 0.04676 0.000001000.00000 114 D53 -0.23197 0.23197 0.000001000.00000 115 D54 -0.08773 0.08773 0.000001000.00000 116 D55 0.09944 -0.09944 0.000001000.00000 117 D56 0.10516 -0.10516 0.000001000.00000 118 D57 -0.08006 0.08006 0.000001000.00000 119 D58 0.06418 -0.06418 0.000001000.00000 RFO step: Lambda0=9.729584872D-03 Lambda=-5.30789750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.03024565 RMS(Int)= 0.00065521 Iteration 2 RMS(Cart)= 0.00047913 RMS(Int)= 0.00017554 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59519 -0.01424 0.00000 0.03013 0.02998 2.62517 R2 2.04487 0.01195 0.00000 0.00566 0.00566 2.05053 R3 2.79246 -0.06082 0.00000 -0.05960 -0.05962 2.73284 R4 2.04459 0.01218 0.00000 0.00563 0.00563 2.05022 R5 2.78639 -0.05689 0.00000 -0.05734 -0.05748 2.72891 R6 2.04372 0.00370 0.00000 0.00434 0.00434 2.04805 R7 2.04683 -0.00115 0.00000 0.01334 0.01342 2.06025 R8 4.42060 0.01137 0.00000 0.13900 0.13925 4.55985 R9 4.31863 0.00210 0.00000 0.04287 0.04278 4.36141 R10 4.87750 0.01999 0.00000 0.07481 0.07473 4.95223 R11 4.83925 -0.00202 0.00000 0.00189 0.00189 4.84114 R12 2.03080 0.01035 0.00000 0.00501 0.00501 2.03581 R13 2.02208 0.01014 0.00000 0.00955 0.00973 2.03181 R14 5.36632 -0.00977 0.00000 0.13127 0.13106 5.49738 R15 3.60114 0.00174 0.00000 0.06701 0.06720 3.66834 R16 4.55317 -0.00300 0.00000 0.03839 0.03853 4.59170 R17 2.04719 0.00104 0.00000 0.00663 0.00670 2.05389 R18 2.05494 0.00807 0.00000 0.00461 0.00456 2.05950 R19 2.74486 -0.06144 0.00000 -0.07665 -0.07659 2.66827 R20 2.02477 0.01431 0.00000 0.00439 0.00415 2.02892 R21 2.03422 0.01081 0.00000 0.00871 0.00871 2.04293 A1 2.06134 0.00165 0.00000 -0.01303 -0.01293 2.04841 A2 2.16649 0.00544 0.00000 -0.00596 -0.00620 2.16029 A3 2.05513 -0.00711 0.00000 0.01880 0.01890 2.07403 A4 2.06061 0.00037 0.00000 -0.01318 -0.01303 2.04758 A5 2.14324 0.00667 0.00000 0.00042 0.00003 2.14327 A6 2.07928 -0.00705 0.00000 0.01261 0.01275 2.09203 A7 2.09531 -0.01363 0.00000 -0.00183 -0.00206 2.09325 A8 2.11873 0.00278 0.00000 0.01745 0.01776 2.13650 A9 2.36908 -0.00962 0.00000 0.02456 0.02441 2.39349 A10 2.06404 0.01137 0.00000 -0.01664 -0.01675 2.04729 A11 1.02698 0.02200 0.00000 0.00719 0.00726 1.03424 A12 1.28622 -0.00388 0.00000 -0.04148 -0.04129 1.24493 A13 2.36033 -0.00746 0.00000 0.02433 0.02439 2.38473 A14 1.50668 0.00888 0.00000 0.04370 0.04351 1.55019 A15 0.95348 0.00688 0.00000 0.05580 0.05588 1.00936 A16 1.63772 0.00486 0.00000 0.04510 0.04509 1.68281 A17 0.74138 -0.00056 0.00000 -0.00731 -0.00737 0.73401 A18 2.08466 0.00067 0.00000 0.00060 0.00036 2.08502 A19 2.07261 -0.00339 0.00000 0.00714 0.00697 2.07958 A20 1.98383 -0.00411 0.00000 0.00209 0.00243 1.98626 A21 2.08492 0.00357 0.00000 -0.01033 -0.00997 2.07495 A22 1.50802 0.00271 0.00000 0.02582 0.02556 1.53358 A23 0.97632 0.00419 0.00000 -0.04134 -0.04134 0.93498 A24 2.02375 -0.00270 0.00000 0.05328 0.05332 2.07707 A25 1.78850 -0.00756 0.00000 0.05386 0.05409 1.84260 A26 1.15499 0.01083 0.00000 0.02644 0.02672 1.18170 A27 1.85925 -0.00556 0.00000 -0.02575 -0.02576 1.83349 A28 1.61626 0.00185 0.00000 -0.01610 -0.01615 1.60012 A29 1.41048 0.00065 0.00000 -0.01019 -0.01015 1.40033 A30 2.06323 -0.00348 0.00000 -0.01356 -0.01340 2.04983 A31 2.10901 0.00591 0.00000 0.00301 0.00320 2.11221 A32 2.10730 -0.00189 0.00000 0.00916 0.00869 2.11599 A33 1.83516 -0.00227 0.00000 0.01214 0.01240 1.84756 A34 1.12006 0.00765 0.00000 0.00987 0.00962 1.12968 A35 1.56703 0.00101 0.00000 -0.03820 -0.03841 1.52862 A36 2.18085 0.00135 0.00000 0.00301 0.00292 2.18377 A37 1.48617 0.00071 0.00000 -0.03395 -0.03417 1.45200 A38 2.06180 0.00522 0.00000 0.01511 0.01505 2.07685 A39 2.14931 -0.00440 0.00000 -0.00169 -0.00166 2.14765 A40 2.05489 0.00019 0.00000 -0.01686 -0.01695 2.03794 D1 0.00915 -0.00036 0.00000 -0.01196 -0.01198 -0.00283 D2 3.13873 -0.00090 0.00000 -0.02675 -0.02679 3.11194 D3 -3.10852 0.00100 0.00000 -0.00285 -0.00289 -3.11140 D4 0.02106 0.00047 0.00000 -0.01765 -0.01770 0.00337 D5 1.60654 0.01043 0.00000 0.00765 0.00747 1.61401 D6 -1.42471 0.00423 0.00000 0.01961 0.01935 -1.40536 D7 0.30166 -0.00644 0.00000 -0.00911 -0.00921 0.29246 D8 -1.51121 0.01169 0.00000 0.01713 0.01710 -1.49411 D9 1.74073 0.00549 0.00000 0.02908 0.02898 1.76971 D10 -2.81608 -0.00519 0.00000 0.00036 0.00042 -2.81566 D11 -1.59482 -0.00471 0.00000 -0.02102 -0.02077 -1.61559 D12 1.24163 -0.00103 0.00000 -0.03219 -0.03200 1.20963 D13 0.14550 -0.00357 0.00000 0.01343 0.01362 0.15911 D14 1.53463 -0.00520 0.00000 -0.03613 -0.03611 1.49852 D15 -1.91210 -0.00153 0.00000 -0.04731 -0.04734 -1.95945 D16 -3.00823 -0.00406 0.00000 -0.00168 -0.00172 -3.00996 D17 2.39435 -0.01350 0.00000 0.01044 0.01037 2.40472 D18 2.69856 -0.01051 0.00000 0.01230 0.01256 2.71112 D19 -0.63881 -0.01807 0.00000 0.02133 0.02113 -0.61769 D20 -0.33460 -0.01508 0.00000 0.02319 0.02332 -0.31128 D21 1.18842 0.00161 0.00000 0.01907 0.01920 1.20762 D22 -3.10364 0.00111 0.00000 0.01656 0.01650 -3.08713 D23 -0.95381 -0.00159 0.00000 0.01380 0.01401 -0.93980 D24 -0.60221 -0.00206 0.00000 0.02478 0.02475 -0.57746 D25 1.38891 -0.00256 0.00000 0.02227 0.02206 1.41098 D26 -2.74444 -0.00525 0.00000 0.01951 0.01957 -2.72488 D27 -3.02616 -0.00045 0.00000 0.00805 0.00798 -3.01818 D28 -1.03503 -0.00095 0.00000 0.00554 0.00529 -1.02975 D29 1.11479 -0.00364 0.00000 0.00278 0.00279 1.11759 D30 -1.35198 0.00356 0.00000 0.02626 0.02684 -1.32514 D31 -1.75354 0.00147 0.00000 0.01941 0.01928 -1.73426 D32 1.48442 0.00672 0.00000 0.01703 0.01749 1.50191 D33 1.08287 0.00463 0.00000 0.01018 0.00993 1.09279 D34 -0.84743 -0.00437 0.00000 -0.01605 -0.01591 -0.86334 D35 1.14765 0.00298 0.00000 -0.00342 -0.00330 1.14435 D36 -3.01920 0.00034 0.00000 -0.00403 -0.00388 -3.02308 D37 1.25876 -0.00311 0.00000 -0.00281 -0.00266 1.25610 D38 -3.02934 0.00423 0.00000 0.00983 0.00995 -3.01939 D39 -0.91301 0.00160 0.00000 0.00921 0.00938 -0.90363 D40 -2.76266 -0.00344 0.00000 -0.01443 -0.01428 -2.77694 D41 -0.76758 0.00390 0.00000 -0.00180 -0.00167 -0.76924 D42 1.34875 0.00127 0.00000 -0.00241 -0.00224 1.34651 D43 0.45077 -0.00343 0.00000 -0.01811 -0.01797 0.43280 D44 -1.77636 0.00110 0.00000 0.01051 0.01032 -1.76604 D45 0.76286 0.00047 0.00000 -0.02473 -0.02439 0.73846 D46 -0.43213 -0.00759 0.00000 -0.04284 -0.04261 -0.47474 D47 2.50664 -0.00159 0.00000 -0.06475 -0.06446 2.44218 D48 1.02256 -0.00152 0.00000 -0.01935 -0.01941 1.00315 D49 -0.00560 -0.00945 0.00000 -0.04854 -0.04860 -0.05420 D50 2.93317 -0.00344 0.00000 -0.07045 -0.07044 2.86273 D51 -0.34815 -0.01216 0.00000 -0.04510 -0.04499 -0.39314 D52 -0.51498 -0.01230 0.00000 -0.03402 -0.03403 -0.54900 D53 -1.54313 -0.02022 0.00000 -0.06321 -0.06321 -1.60635 D54 1.39564 -0.01422 0.00000 -0.08511 -0.08506 1.31058 D55 2.70017 -0.00550 0.00000 -0.06352 -0.06347 2.63671 D56 2.53335 -0.00563 0.00000 -0.05245 -0.05250 2.48085 D57 1.50519 -0.01355 0.00000 -0.08163 -0.08169 1.42350 D58 -1.83923 -0.00755 0.00000 -0.10354 -0.10353 -1.94276 Item Value Threshold Converged? Maximum Force 0.061440 0.000450 NO RMS Force 0.011993 0.000300 NO Maximum Displacement 0.165356 0.001800 NO RMS Displacement 0.030305 0.001200 NO Predicted change in Energy=-2.522623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144469 0.649157 1.522252 2 6 0 -0.150619 -0.707924 1.555086 3 1 0 0.208732 1.168750 2.472683 4 1 0 -0.295412 -1.162537 2.529473 5 6 0 0.328477 1.402609 0.301669 6 1 0 -0.512651 1.916909 -0.148427 7 1 0 1.264048 1.389225 -0.257922 8 6 0 -0.299438 -1.505248 0.360311 9 1 0 -1.277431 -1.633047 -0.073029 10 1 0 0.566685 -1.713067 -0.241906 11 6 0 -0.176783 1.124952 -2.041413 12 1 0 -1.071203 1.269449 -1.441064 13 1 0 0.248416 2.002270 -2.528517 14 1 0 1.277621 -0.312973 -1.383210 15 6 0 0.481187 -0.123830 -2.077947 16 1 0 0.101751 -0.974351 -2.626912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389181 0.000000 3 H 1.085092 2.119674 0.000000 4 H 2.119015 1.084928 2.385851 0.000000 5 C 1.446158 2.500987 2.186854 3.454319 0.000000 6 H 2.197765 3.150043 2.819637 4.086726 1.083784 7 H 2.229389 3.112283 2.935729 4.088150 1.090235 8 C 2.487694 1.444078 3.445376 2.196072 2.975457 9 H 3.126529 2.185479 4.066866 2.821128 3.454642 10 H 2.978359 2.180371 3.975172 2.954122 3.171695 11 C 3.609611 4.036697 4.530740 5.112698 2.412968 12 H 3.262494 3.705995 4.118955 4.720336 2.239186 13 H 4.272055 4.917336 5.070339 5.991245 2.894124 14 H 3.263654 3.290811 4.266842 4.301777 2.585133 15 C 3.697610 3.733534 4.738484 4.786475 2.831238 16 H 4.455689 4.198068 5.532648 5.175080 3.778614 6 7 8 9 10 6 H 0.000000 7 H 1.856636 0.000000 8 C 3.466328 3.347337 0.000000 9 H 3.632185 3.953154 1.077306 0.000000 10 H 3.788196 3.179746 1.075185 1.853561 0.000000 11 C 2.079279 2.307959 3.563884 3.562656 3.441703 12 H 1.549870 2.620605 3.396986 3.215359 3.607777 13 H 2.500268 2.561823 4.576915 4.644692 4.374199 14 H 3.114826 2.040572 2.636001 3.160295 1.941203 15 C 2.979157 2.492929 2.909088 3.064338 2.429821 16 H 3.857430 3.542533 3.060441 2.976296 2.539707 11 12 13 14 15 11 C 0.000000 12 H 1.086870 0.000000 13 H 1.089840 1.860370 0.000000 14 H 2.148523 2.832734 2.780529 0.000000 15 C 1.411990 2.181000 2.185749 1.073658 0.000000 16 H 2.197149 2.795835 2.981857 1.834908 1.081074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430215 -0.964863 -0.094074 2 6 0 -1.870595 0.344368 0.053582 3 1 0 -2.185011 -1.743326 -0.135352 4 1 0 -2.941716 0.505394 0.115527 5 6 0 -0.035397 -1.341931 -0.154702 6 1 0 0.488838 -1.622588 0.751386 7 1 0 0.555316 -1.251425 -1.066557 8 6 0 -0.967539 1.466421 0.157736 9 1 0 -0.652658 1.804614 1.130908 10 1 0 -0.396425 1.760845 -0.704335 11 6 0 2.091657 -0.345932 0.398508 12 1 0 1.502316 -0.576937 1.282023 13 1 0 2.836549 -1.077580 0.086132 14 1 0 1.142205 0.696698 -1.222484 15 6 0 1.809609 0.792993 -0.386996 16 1 0 2.065465 1.797967 -0.081571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0872710 2.3915325 1.7524286 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4313253350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003205 0.000182 0.000836 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.327773721410 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 1.0156 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=6.75D-01 Max=9.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.42D-01 Max=1.41D+00 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-02 Max=4.30D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.05D-03 Max=6.88D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.69D-03 Max=8.61D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.87D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.43D-05 Max=4.20D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.13D-05 Max=7.90D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.97D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 13 RMS=3.16D-07 Max=2.77D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=4.39D-08 Max=2.52D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=3.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 91.08 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014528312 -0.000406757 -0.058101118 2 6 0.011442930 -0.011788862 -0.053698780 3 1 -0.012879568 0.009668462 0.007306187 4 1 -0.014180303 -0.003322007 0.007918014 5 6 0.005366379 -0.024260477 0.054121838 6 1 -0.000052304 0.031256484 0.026759204 7 1 0.002949385 -0.005949448 0.002135338 8 6 0.007522267 0.043544916 0.046568906 9 1 -0.010215654 -0.019113092 0.005126917 10 1 0.008813754 -0.000156802 -0.009208049 11 6 0.034489828 -0.055697240 -0.008548647 12 1 -0.035828430 -0.011674045 -0.038228976 13 1 0.013694433 0.008263787 0.018487406 14 1 0.037293454 0.004668841 -0.016308198 15 6 -0.045688582 0.046557293 0.005071188 16 1 -0.017255899 -0.011591052 0.010598770 ------------------------------------------------------------------- Cartesian Forces: Max 0.058101118 RMS 0.025716272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052627275 RMS 0.010488661 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03506 -0.00632 0.00091 0.00151 0.00181 Eigenvalues --- 0.00233 0.00442 0.00574 0.00658 0.00756 Eigenvalues --- 0.01012 0.01229 0.01457 0.01775 0.02190 Eigenvalues --- 0.02556 0.03406 0.03565 0.03762 0.03913 Eigenvalues --- 0.04027 0.04078 0.04895 0.05255 0.07414 Eigenvalues --- 0.09478 0.09807 0.11366 0.27107 0.31856 Eigenvalues --- 0.32013 0.32672 0.34240 0.35768 0.36612 Eigenvalues --- 0.37158 0.38347 0.38583 0.40856 0.44034 Eigenvalues --- 0.50966 0.608731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D15 D14 R8 D9 1 0.34689 -0.26830 -0.26782 0.24140 0.23679 D8 A13 D12 A24 D11 1 0.20809 0.20694 -0.19019 0.19013 -0.18971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04132 0.10911 0.03083 -0.03506 2 R2 0.00190 -0.00158 -0.02013 -0.00632 3 R3 0.01663 -0.09049 -0.00105 0.00091 4 R4 0.00193 -0.00287 0.00465 0.00151 5 R5 0.01100 -0.09506 -0.00554 0.00181 6 R6 0.00451 0.00579 0.00729 0.00233 7 R7 -0.02726 0.02456 -0.00208 0.00442 8 R8 -0.38007 0.24140 0.00144 0.00574 9 R9 -0.11904 0.01944 0.00865 0.00658 10 R10 0.05738 -0.06474 -0.03392 0.00756 11 R11 -0.13662 0.08730 -0.00668 0.01012 12 R12 0.00625 0.00435 -0.00154 0.01229 13 R13 0.01947 0.01355 0.00473 0.01457 14 R14 -0.46420 0.34689 0.00074 0.01775 15 R15 0.04603 0.01599 0.00948 0.02190 16 R16 -0.18932 0.03753 -0.01285 0.02556 17 R17 -0.01229 -0.00026 0.00601 0.03406 18 R18 -0.00715 0.00025 -0.00132 0.03565 19 R19 0.04030 -0.03907 -0.00004 0.03762 20 R20 0.02798 -0.00163 0.01725 0.03913 21 R21 0.00466 0.00156 -0.00805 0.04027 22 A1 0.00313 -0.03625 0.00187 0.04078 23 A2 0.00418 -0.01713 -0.00731 0.04895 24 A3 -0.00690 0.05119 -0.00356 0.05255 25 A4 0.00678 -0.02803 0.04172 0.07414 26 A5 -0.00117 -0.01744 0.01009 0.09478 27 A6 -0.00574 0.04372 -0.00867 0.09807 28 A7 -0.01871 0.02968 -0.01020 0.11366 29 A8 -0.03066 0.02374 -0.00528 0.27107 30 A9 -0.04865 0.08026 0.00664 0.31856 31 A10 0.06485 -0.05593 0.03571 0.32013 32 A11 0.05435 -0.00685 -0.00352 0.32672 33 A12 0.11007 -0.09792 0.00745 0.34240 34 A13 -0.16197 0.20694 0.03044 0.35768 35 A14 -0.08663 0.03825 -0.02781 0.36612 36 A15 -0.12141 0.10122 0.01459 0.37158 37 A16 -0.09655 0.08464 0.02854 0.38347 38 A17 0.00330 -0.00179 0.01229 0.38583 39 A18 0.00568 0.00575 -0.02597 0.40856 40 A19 0.02602 0.00617 -0.00525 0.44034 41 A20 -0.01083 0.01321 -0.01525 0.50966 42 A21 0.01550 -0.01146 -0.04851 0.60873 43 A22 0.01890 0.11625 0.000001000.00000 44 A23 0.12758 -0.14459 0.000001000.00000 45 A24 -0.14576 0.19013 0.000001000.00000 46 A25 -0.18281 0.18582 0.000001000.00000 47 A26 0.07262 -0.03487 0.000001000.00000 48 A27 0.02633 0.01267 0.000001000.00000 49 A28 0.02354 -0.05213 0.000001000.00000 50 A29 0.04314 -0.08234 0.000001000.00000 51 A30 0.00808 -0.00400 0.000001000.00000 52 A31 0.00460 0.02503 0.000001000.00000 53 A32 0.00097 -0.03101 0.000001000.00000 54 A33 0.00238 0.02983 0.000001000.00000 55 A34 0.14842 -0.02396 0.000001000.00000 56 A35 -0.01758 -0.01857 0.000001000.00000 57 A36 0.06558 -0.01787 0.000001000.00000 58 A37 -0.04043 0.00361 0.000001000.00000 59 A38 0.05144 -0.01383 0.000001000.00000 60 A39 -0.04252 0.02937 0.000001000.00000 61 A40 0.01683 -0.01621 0.000001000.00000 62 D1 0.00055 -0.03164 0.000001000.00000 63 D2 -0.00484 -0.10681 0.000001000.00000 64 D3 -0.01398 0.04634 0.000001000.00000 65 D4 -0.01938 -0.02884 0.000001000.00000 66 D5 0.04758 0.12747 0.000001000.00000 67 D6 -0.10997 0.15617 0.000001000.00000 68 D7 -0.00055 0.08345 0.000001000.00000 69 D8 0.03267 0.20809 0.000001000.00000 70 D9 -0.12489 0.23679 0.000001000.00000 71 D10 -0.01547 0.16407 0.000001000.00000 72 D11 0.02357 -0.18971 0.000001000.00000 73 D12 0.19250 -0.19019 0.000001000.00000 74 D13 0.04376 -0.02871 0.000001000.00000 75 D14 0.01822 -0.26782 0.000001000.00000 76 D15 0.18716 -0.26830 0.000001000.00000 77 D16 0.03842 -0.10682 0.000001000.00000 78 D17 0.02893 0.02407 0.000001000.00000 79 D18 -0.01334 0.05173 0.000001000.00000 80 D19 -0.11937 0.04655 0.000001000.00000 81 D20 -0.16164 0.07420 0.000001000.00000 82 D21 -0.00387 0.01378 0.000001000.00000 83 D22 0.00439 0.00135 0.000001000.00000 84 D23 0.01894 -0.04647 0.000001000.00000 85 D24 -0.04658 0.00546 0.000001000.00000 86 D25 -0.03833 -0.00697 0.000001000.00000 87 D26 -0.02378 -0.05479 0.000001000.00000 88 D27 0.05606 -0.03783 0.000001000.00000 89 D28 0.06431 -0.05026 0.000001000.00000 90 D29 0.07886 -0.09808 0.000001000.00000 91 D30 -0.02140 0.07264 0.000001000.00000 92 D31 -0.02522 0.05074 0.000001000.00000 93 D32 0.14475 0.07528 0.000001000.00000 94 D33 0.14093 0.05338 0.000001000.00000 95 D34 -0.02199 0.03624 0.000001000.00000 96 D35 0.04798 0.00708 0.000001000.00000 97 D36 0.02778 0.00711 0.000001000.00000 98 D37 -0.00876 0.10310 0.000001000.00000 99 D38 0.06122 0.07394 0.000001000.00000 100 D39 0.04102 0.07397 0.000001000.00000 101 D40 -0.08771 0.06639 0.000001000.00000 102 D41 -0.01773 0.03723 0.000001000.00000 103 D42 -0.03793 0.03726 0.000001000.00000 104 D43 -0.08515 0.07063 0.000001000.00000 105 D44 -0.02310 0.03683 0.000001000.00000 106 D45 0.05589 -0.06438 0.000001000.00000 107 D46 -0.12050 -0.05005 0.000001000.00000 108 D47 0.01968 -0.05591 0.000001000.00000 109 D48 0.09874 -0.09921 0.000001000.00000 110 D49 -0.08373 -0.07653 0.000001000.00000 111 D50 0.05645 -0.08240 0.000001000.00000 112 D51 -0.04495 0.01741 0.000001000.00000 113 D52 -0.03887 0.00906 0.000001000.00000 114 D53 -0.22134 0.03174 0.000001000.00000 115 D54 -0.08116 0.02588 0.000001000.00000 116 D55 0.10286 -0.09052 0.000001000.00000 117 D56 0.10893 -0.09887 0.000001000.00000 118 D57 -0.07353 -0.07619 0.000001000.00000 119 D58 0.06665 -0.08205 0.000001000.00000 RFO step: Lambda0=1.793533720D-02 Lambda=-6.41219887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.03829174 RMS(Int)= 0.00115698 Iteration 2 RMS(Cart)= 0.00072869 RMS(Int)= 0.00062934 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00062934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00749 0.00000 -0.01421 -0.01437 2.61080 R2 2.05053 0.01027 0.00000 0.01089 0.01089 2.06141 R3 2.73284 -0.05263 0.00000 -0.02349 -0.02338 2.70946 R4 2.05022 0.01040 0.00000 0.01103 0.01103 2.06125 R5 2.72891 -0.05000 0.00000 -0.02279 -0.02307 2.70584 R6 2.04805 0.00376 0.00000 0.00954 0.00954 2.05759 R7 2.06025 -0.00085 0.00000 -0.00515 -0.00533 2.05492 R8 4.55985 0.01538 0.00000 -0.06786 -0.06773 4.49211 R9 4.36141 0.00277 0.00000 -0.00665 -0.00593 4.35548 R10 4.95223 0.01785 0.00000 0.08209 0.08170 5.03393 R11 4.84114 -0.00109 0.00000 -0.06789 -0.06800 4.77314 R12 2.03581 0.00948 0.00000 0.00732 0.00732 2.04313 R13 2.03181 0.01024 0.00000 0.00709 0.00777 2.03958 R14 5.49738 -0.00152 0.00000 -0.17359 -0.17465 5.32272 R15 3.66834 0.00294 0.00000 0.00895 0.00959 3.67794 R16 4.59170 -0.00219 0.00000 -0.06460 -0.06429 4.52741 R17 2.05389 0.00063 0.00000 0.00256 0.00287 2.05676 R18 2.05950 0.00679 0.00000 0.00835 0.00859 2.06809 R19 2.66827 -0.04647 0.00000 -0.02480 -0.02505 2.64323 R20 2.02892 0.01367 0.00000 0.01191 0.01194 2.04086 R21 2.04293 0.00979 0.00000 0.00766 0.00766 2.05059 A1 2.04841 0.00014 0.00000 0.00083 0.00076 2.04917 A2 2.16029 0.00463 0.00000 0.01898 0.01913 2.17942 A3 2.07403 -0.00485 0.00000 -0.01999 -0.02009 2.05394 A4 2.04758 -0.00058 0.00000 -0.00161 -0.00149 2.04609 A5 2.14327 0.00559 0.00000 0.01858 0.01831 2.16158 A6 2.09203 -0.00506 0.00000 -0.01694 -0.01680 2.07524 A7 2.09325 -0.01118 0.00000 -0.02318 -0.02078 2.07247 A8 2.13650 0.00273 0.00000 0.00249 0.00272 2.13922 A9 2.39349 -0.00705 0.00000 -0.06851 -0.06870 2.32479 A10 2.04729 0.00883 0.00000 0.02500 0.02167 2.06896 A11 1.03424 0.01902 0.00000 0.06276 0.06361 1.09785 A12 1.24493 -0.00533 0.00000 0.02683 0.02725 1.27217 A13 2.38473 -0.00186 0.00000 -0.06397 -0.06358 2.32114 A14 1.55019 0.00857 0.00000 -0.00266 -0.00305 1.54714 A15 1.00936 0.00850 0.00000 -0.02183 -0.02175 0.98761 A16 1.68281 0.00611 0.00000 -0.02458 -0.02515 1.65766 A17 0.73401 -0.00083 0.00000 -0.00247 -0.00292 0.73109 A18 2.08502 0.00056 0.00000 -0.00155 -0.00182 2.08319 A19 2.07958 -0.00260 0.00000 0.00408 0.00417 2.08374 A20 1.98626 -0.00309 0.00000 -0.00888 -0.00920 1.97706 A21 2.07495 0.00288 0.00000 0.00701 0.00664 2.08159 A22 1.53358 0.00449 0.00000 -0.01145 -0.01111 1.52247 A23 0.93498 0.00101 0.00000 0.05085 0.05057 0.98555 A24 2.07707 0.00123 0.00000 -0.05490 -0.05435 2.02272 A25 1.84260 -0.00340 0.00000 -0.07183 -0.07152 1.77108 A26 1.18170 0.00973 0.00000 0.04462 0.04467 1.22638 A27 1.83349 -0.00524 0.00000 -0.03117 -0.03183 1.80166 A28 1.60012 0.00017 0.00000 0.02372 0.02412 1.62424 A29 1.40033 -0.00109 0.00000 0.02665 0.02668 1.42701 A30 2.04983 -0.00338 0.00000 -0.01069 -0.01052 2.03931 A31 2.11221 0.00567 0.00000 0.01174 0.01040 2.12261 A32 2.11599 -0.00193 0.00000 0.00316 0.00347 2.11945 A33 1.84756 -0.00141 0.00000 -0.00574 -0.00603 1.84153 A34 1.12968 0.00715 0.00000 0.05141 0.05123 1.18091 A35 1.52862 -0.00048 0.00000 -0.01462 -0.01462 1.51400 A36 2.18377 0.00110 0.00000 0.01577 0.01551 2.19928 A37 1.45200 -0.00036 0.00000 -0.02018 -0.02015 1.43185 A38 2.07685 0.00475 0.00000 0.01083 0.01065 2.08750 A39 2.14765 -0.00324 0.00000 -0.00354 -0.00358 2.14407 A40 2.03794 -0.00054 0.00000 -0.00098 -0.00129 2.03666 D1 -0.00283 -0.00055 0.00000 0.01290 0.01318 0.01035 D2 3.11194 -0.00269 0.00000 0.01386 0.01429 3.12622 D3 -3.11140 0.00245 0.00000 0.01978 0.02002 -3.09139 D4 0.00337 0.00031 0.00000 0.02075 0.02112 0.02449 D5 1.61401 0.01114 0.00000 0.03578 0.03624 1.65024 D6 -1.40536 0.00673 0.00000 -0.00860 -0.00828 -1.41364 D7 0.29246 -0.00442 0.00000 -0.01435 -0.01407 0.27839 D8 -1.49411 0.01409 0.00000 0.04238 0.04272 -1.45139 D9 1.76971 0.00968 0.00000 -0.00200 -0.00180 1.76791 D10 -2.81566 -0.00148 0.00000 -0.00775 -0.00759 -2.82325 D11 -1.61559 -0.00729 0.00000 -0.00045 -0.00042 -1.61601 D12 1.20963 -0.00380 0.00000 0.03439 0.03424 1.24386 D13 0.15911 -0.00328 0.00000 -0.02192 -0.02166 0.13745 D14 1.49852 -0.00942 0.00000 0.00079 0.00094 1.49946 D15 -1.95945 -0.00592 0.00000 0.03563 0.03560 -1.92385 D16 -3.00996 -0.00540 0.00000 -0.02069 -0.02030 -3.03026 D17 2.40472 -0.01148 0.00000 -0.06200 -0.06192 2.34279 D18 2.71112 -0.00853 0.00000 -0.06008 -0.05951 2.65161 D19 -0.61769 -0.01447 0.00000 -0.10212 -0.10355 -0.72124 D20 -0.31128 -0.01152 0.00000 -0.10020 -0.10113 -0.41242 D21 1.20762 0.00227 0.00000 -0.01094 -0.01083 1.19679 D22 -3.08713 0.00141 0.00000 -0.00728 -0.00767 -3.09480 D23 -0.93980 -0.00167 0.00000 -0.00243 -0.00292 -0.94273 D24 -0.57746 -0.00192 0.00000 -0.06250 -0.06012 -0.63758 D25 1.41098 -0.00278 0.00000 -0.05884 -0.05696 1.35401 D26 -2.72488 -0.00586 0.00000 -0.05399 -0.05222 -2.77710 D27 -3.01818 -0.00054 0.00000 0.00780 0.00731 -3.01087 D28 -1.02975 -0.00140 0.00000 0.01146 0.01047 -1.01928 D29 1.11759 -0.00448 0.00000 0.01631 0.01522 1.13280 D30 -1.32514 0.00432 0.00000 -0.01070 -0.01067 -1.33581 D31 -1.73426 0.00192 0.00000 -0.00816 -0.00823 -1.74249 D32 1.50191 0.00738 0.00000 0.02238 0.02242 1.52433 D33 1.09279 0.00498 0.00000 0.02492 0.02486 1.11765 D34 -0.86334 -0.00330 0.00000 0.00511 0.00516 -0.85818 D35 1.14435 0.00319 0.00000 0.02413 0.02413 1.16848 D36 -3.02308 0.00044 0.00000 0.01420 0.01411 -3.00897 D37 1.25610 -0.00114 0.00000 -0.00429 -0.00420 1.25191 D38 -3.01939 0.00535 0.00000 0.01474 0.01477 -3.00461 D39 -0.90363 0.00260 0.00000 0.00481 0.00475 -0.89888 D40 -2.77694 -0.00217 0.00000 -0.01601 -0.01582 -2.79276 D41 -0.76924 0.00432 0.00000 0.00302 0.00315 -0.76609 D42 1.34651 0.00158 0.00000 -0.00692 -0.00687 1.33964 D43 0.43280 -0.00208 0.00000 -0.01350 -0.01346 0.41934 D44 -1.76604 0.00193 0.00000 0.00108 0.00150 -1.76454 D45 0.73846 -0.00063 0.00000 0.03662 0.03711 0.77557 D46 -0.47474 -0.00860 0.00000 -0.02061 -0.02000 -0.49475 D47 2.44218 -0.00341 0.00000 0.01304 0.01347 2.45565 D48 1.00315 -0.00301 0.00000 0.03793 0.03839 1.04154 D49 -0.05420 -0.01077 0.00000 -0.01549 -0.01523 -0.06942 D50 2.86273 -0.00558 0.00000 0.01816 0.01824 2.88097 D51 -0.39314 -0.01093 0.00000 -0.02912 -0.02938 -0.42252 D52 -0.54900 -0.01115 0.00000 -0.03293 -0.03287 -0.58187 D53 -1.60635 -0.01891 0.00000 -0.08636 -0.08649 -1.69284 D54 1.31058 -0.01372 0.00000 -0.05271 -0.05302 1.25756 D55 2.63671 -0.00723 0.00000 0.01560 0.01567 2.65238 D56 2.48085 -0.00744 0.00000 0.01179 0.01218 2.49303 D57 1.42350 -0.01521 0.00000 -0.04164 -0.04144 1.38206 D58 -1.94276 -0.01001 0.00000 -0.00799 -0.00797 -1.95073 Item Value Threshold Converged? Maximum Force 0.052627 0.000450 NO RMS Force 0.010489 0.000300 NO Maximum Displacement 0.149226 0.001800 NO RMS Displacement 0.038369 0.001200 NO Predicted change in Energy=-1.749552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151316 0.654415 1.484650 2 6 0 -0.157036 -0.692222 1.500314 3 1 0 0.214916 1.166218 2.445885 4 1 0 -0.326751 -1.154119 2.473769 5 6 0 0.347481 1.436733 0.299223 6 1 0 -0.495078 1.995876 -0.104513 7 1 0 1.284462 1.438397 -0.252624 8 6 0 -0.293317 -1.492999 0.321148 9 1 0 -1.269514 -1.613899 -0.127590 10 1 0 0.585709 -1.746307 -0.251595 11 6 0 -0.188418 1.084931 -1.989830 12 1 0 -1.102500 1.223338 -1.415470 13 1 0 0.224437 1.970571 -2.482647 14 1 0 1.307196 -0.328560 -1.372957 15 6 0 0.471273 -0.147731 -2.032415 16 1 0 0.083671 -1.004299 -2.574223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381578 0.000000 3 H 1.090853 2.118077 0.000000 4 H 2.116058 1.090764 2.382886 0.000000 5 C 1.433785 2.495918 2.167697 3.449022 0.000000 6 H 2.177792 3.148907 2.774338 4.074106 1.088830 7 H 2.217379 3.112916 2.915469 4.092721 1.087415 8 C 2.482503 1.431870 3.441547 2.179389 2.999072 9 H 3.124631 2.176504 4.068827 2.804865 3.478965 10 H 2.994447 2.175305 3.987065 2.934430 3.239120 11 C 3.517495 3.916678 4.454757 4.995618 2.377124 12 H 3.210361 3.614563 4.080307 4.623880 2.255694 13 H 4.180557 4.806242 4.993746 5.885028 2.835299 14 H 3.235462 3.245291 4.243936 4.260122 2.614096 15 C 3.621540 3.629244 4.674115 4.685654 2.821770 16 H 4.385242 4.093554 5.470818 5.066865 3.779540 6 7 8 9 10 6 H 0.000000 7 H 1.870690 0.000000 8 C 3.520532 3.378118 0.000000 9 H 3.691986 3.981825 1.081177 0.000000 10 H 3.897906 3.260460 1.079298 1.864071 0.000000 11 C 2.116196 2.304821 3.463719 3.452592 3.411253 12 H 1.638409 2.663841 3.324020 3.120327 3.608802 13 H 2.484726 2.525839 4.486163 4.541652 4.350092 14 H 3.203146 2.092319 2.605293 3.137271 1.946280 15 C 3.040673 2.518875 2.816665 2.967885 2.395801 16 H 3.928800 3.577496 2.960426 2.861597 2.489422 11 12 13 14 15 11 C 0.000000 12 H 1.088390 0.000000 13 H 1.094384 1.859566 0.000000 14 H 2.148337 2.866502 2.773046 0.000000 15 C 1.398736 2.176514 2.179643 1.079977 0.000000 16 H 2.186419 2.777063 2.979606 1.843007 1.085126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404646 -0.948570 -0.093347 2 6 0 -1.815000 0.361298 0.063536 3 1 0 -2.178765 -1.716213 -0.131063 4 1 0 -2.887331 0.541519 0.149517 5 6 0 -0.038064 -1.376703 -0.163305 6 1 0 0.452438 -1.713575 0.748547 7 1 0 0.549574 -1.312178 -1.075988 8 6 0 -0.917306 1.473580 0.148552 9 1 0 -0.581954 1.811088 1.119413 10 1 0 -0.384475 1.792858 -0.734079 11 6 0 2.023589 -0.338352 0.404262 12 1 0 1.454929 -0.545099 1.308958 13 1 0 2.768893 -1.082970 0.108050 14 1 0 1.130947 0.689520 -1.257670 15 6 0 1.761224 0.785558 -0.385960 16 1 0 2.016967 1.794182 -0.078109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0011778 2.5211894 1.8132659 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0571551722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001654 -0.000068 0.003527 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.310252867068 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0147 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=6.68D-01 Max=9.78D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.44D-01 Max=1.36D+00 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.33D-02 Max=4.64D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.48D-03 Max=7.41D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.64D-03 Max=7.97D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.93D-04 Max=1.98D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.31D-05 Max=5.17D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.29D-05 Max=7.06D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.92D-06 Max=1.38D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 13 RMS=3.09D-07 Max=2.66D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=4.15D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=6.69D-09 Max=4.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 92.61 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013116940 -0.001086656 -0.042574269 2 6 0.010765920 -0.009608517 -0.038294647 3 1 -0.012040262 0.007506607 0.005530498 4 1 -0.012971545 -0.001686075 0.005647287 5 6 0.000340803 -0.017979547 0.035253186 6 1 0.003637631 0.028424715 0.023751559 7 1 0.004373473 -0.003679819 0.000655790 8 6 0.007184914 0.037816014 0.027990173 9 1 -0.007898032 -0.017826870 0.005091317 10 1 0.006507993 -0.001656335 -0.006783102 11 6 0.027695945 -0.040236757 -0.002254912 12 1 -0.032074783 -0.011560716 -0.035067278 13 1 0.012079825 0.006202486 0.018652461 14 1 0.031783071 0.005566899 -0.019006054 15 6 -0.037909850 0.029664621 0.009901429 16 1 -0.014592043 -0.009860050 0.011506561 ------------------------------------------------------------------- Cartesian Forces: Max 0.042574269 RMS 0.020113256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037502418 RMS 0.008172826 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05018 -0.00724 0.00130 0.00206 0.00212 Eigenvalues --- 0.00314 0.00498 0.00640 0.00723 0.00837 Eigenvalues --- 0.01046 0.01237 0.01474 0.01777 0.02286 Eigenvalues --- 0.02692 0.03440 0.03586 0.03762 0.04005 Eigenvalues --- 0.04023 0.04073 0.04917 0.05244 0.07248 Eigenvalues --- 0.09637 0.10016 0.11446 0.27127 0.31541 Eigenvalues --- 0.31987 0.32701 0.33852 0.35685 0.36406 Eigenvalues --- 0.36586 0.37915 0.38052 0.42096 0.46416 Eigenvalues --- 0.53353 0.633871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D15 D14 D9 1 0.38348 0.30116 -0.26007 -0.23944 0.22477 A13 D12 A25 A24 D8 1 0.19498 -0.18730 0.18621 0.18253 0.17560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04084 0.11589 0.02406 -0.05018 2 R2 0.00091 -0.00170 -0.02221 -0.00724 3 R3 0.01868 -0.09864 -0.00409 0.00130 4 R4 0.00093 -0.00339 -0.00649 0.00206 5 R5 0.01339 -0.10086 -0.00529 0.00212 6 R6 0.00380 0.00547 0.00638 0.00314 7 R7 -0.02643 0.02859 -0.00423 0.00498 8 R8 -0.37721 0.30116 -0.00030 0.00640 9 R9 -0.11342 0.03771 0.01012 0.00723 10 R10 0.05986 -0.04356 -0.03160 0.00837 11 R11 -0.12713 0.08656 -0.00551 0.01046 12 R12 0.00593 0.00490 -0.00324 0.01237 13 R13 0.01870 0.01763 0.00494 0.01474 14 R14 -0.46355 0.38348 0.00015 0.01777 15 R15 0.05643 0.02854 0.00450 0.02286 16 R16 -0.17760 0.06166 -0.01240 0.02692 17 R17 -0.01280 0.00177 0.00273 0.03440 18 R18 -0.00753 -0.00175 0.00134 0.03586 19 R19 0.04377 -0.06112 0.00046 0.03762 20 R20 0.02357 -0.00146 -0.00042 0.04005 21 R21 0.00414 0.00398 0.01887 0.04023 22 A1 0.00302 -0.03781 -0.00353 0.04073 23 A2 0.00296 -0.01933 -0.00686 0.04917 24 A3 -0.00549 0.05469 -0.00324 0.05244 25 A4 0.00682 -0.03146 0.03348 0.07248 26 A5 -0.00205 -0.01843 0.00811 0.09637 27 A6 -0.00487 0.04835 -0.00502 0.10016 28 A7 -0.01573 0.02484 -0.00728 0.11446 29 A8 -0.03012 0.03468 -0.00485 0.27127 30 A9 -0.04757 0.08455 0.00750 0.31541 31 A10 0.05647 -0.06255 0.01991 0.31987 32 A11 0.06078 -0.01307 -0.00392 0.32701 33 A12 0.11242 -0.11647 0.00852 0.33852 34 A13 -0.15699 0.19498 0.01703 0.35685 35 A14 -0.08859 0.06438 0.01175 0.36406 36 A15 -0.11995 0.12324 -0.01238 0.36586 37 A16 -0.09797 0.10509 0.02335 0.37915 38 A17 0.00052 -0.00298 -0.00166 0.38052 39 A18 0.00390 0.00362 -0.02772 0.42096 40 A19 0.02560 0.01113 -0.00436 0.46416 41 A20 -0.01069 0.01818 -0.00658 0.53353 42 A21 0.01461 -0.01916 -0.03413 0.63387 43 A22 0.02569 0.09850 0.000001000.00000 44 A23 0.12795 -0.14521 0.000001000.00000 45 A24 -0.14515 0.18253 0.000001000.00000 46 A25 -0.18192 0.18621 0.000001000.00000 47 A26 0.07547 -0.03116 0.000001000.00000 48 A27 0.02701 0.00399 0.000001000.00000 49 A28 0.02551 -0.06170 0.000001000.00000 50 A29 0.04443 -0.08451 0.000001000.00000 51 A30 0.00724 -0.00623 0.000001000.00000 52 A31 0.00143 0.02127 0.000001000.00000 53 A32 -0.00027 -0.02164 0.000001000.00000 54 A33 0.00516 0.03001 0.000001000.00000 55 A34 0.14469 -0.03157 0.000001000.00000 56 A35 -0.01123 -0.02816 0.000001000.00000 57 A36 0.06698 -0.01474 0.000001000.00000 58 A37 -0.03469 -0.00788 0.000001000.00000 59 A38 0.04740 -0.00513 0.000001000.00000 60 A39 -0.04024 0.02099 0.000001000.00000 61 A40 0.01634 -0.02009 0.000001000.00000 62 D1 -0.00016 -0.02897 0.000001000.00000 63 D2 -0.00499 -0.09952 0.000001000.00000 64 D3 -0.01516 0.04474 0.000001000.00000 65 D4 -0.01999 -0.02580 0.000001000.00000 66 D5 0.05442 0.09976 0.000001000.00000 67 D6 -0.11030 0.14893 0.000001000.00000 68 D7 -0.00100 0.06599 0.000001000.00000 69 D8 0.03921 0.17560 0.000001000.00000 70 D9 -0.12551 0.22477 0.000001000.00000 71 D10 -0.01621 0.14182 0.000001000.00000 72 D11 0.01801 -0.16667 0.000001000.00000 73 D12 0.19546 -0.18730 0.000001000.00000 74 D13 0.04575 -0.02790 0.000001000.00000 75 D14 0.01327 -0.23944 0.000001000.00000 76 D15 0.19072 -0.26007 0.000001000.00000 77 D16 0.04101 -0.10068 0.000001000.00000 78 D17 0.03390 0.01923 0.000001000.00000 79 D18 -0.00773 0.04472 0.000001000.00000 80 D19 -0.12744 0.06460 0.000001000.00000 81 D20 -0.16908 0.09009 0.000001000.00000 82 D21 0.00235 0.01133 0.000001000.00000 83 D22 0.00962 0.00051 0.000001000.00000 84 D23 0.02331 -0.04087 0.000001000.00000 85 D24 -0.03952 0.01086 0.000001000.00000 86 D25 -0.03225 0.00004 0.000001000.00000 87 D26 -0.01856 -0.04133 0.000001000.00000 88 D27 0.05427 -0.03176 0.000001000.00000 89 D28 0.06153 -0.04258 0.000001000.00000 90 D29 0.07523 -0.08396 0.000001000.00000 91 D30 -0.02880 0.06638 0.000001000.00000 92 D31 -0.03000 0.04938 0.000001000.00000 93 D32 0.14675 0.04947 0.000001000.00000 94 D33 0.14554 0.03247 0.000001000.00000 95 D34 -0.01873 0.01868 0.000001000.00000 96 D35 0.04668 0.00007 0.000001000.00000 97 D36 0.02600 0.00165 0.000001000.00000 98 D37 -0.00443 0.07287 0.000001000.00000 99 D38 0.06098 0.05426 0.000001000.00000 100 D39 0.04030 0.05584 0.000001000.00000 101 D40 -0.08235 0.04525 0.000001000.00000 102 D41 -0.01693 0.02663 0.000001000.00000 103 D42 -0.03761 0.02822 0.000001000.00000 104 D43 -0.07987 0.04697 0.000001000.00000 105 D44 -0.02365 0.03130 0.000001000.00000 106 D45 0.05558 -0.06647 0.000001000.00000 107 D46 -0.11972 -0.04466 0.000001000.00000 108 D47 0.03107 -0.07367 0.000001000.00000 109 D48 0.09743 -0.09461 0.000001000.00000 110 D49 -0.08502 -0.07079 0.000001000.00000 111 D50 0.06576 -0.09979 0.000001000.00000 112 D51 -0.05018 0.01395 0.000001000.00000 113 D52 -0.04303 0.01194 0.000001000.00000 114 D53 -0.22548 0.03576 0.000001000.00000 115 D54 -0.07469 0.00676 0.000001000.00000 116 D55 0.10467 -0.10768 0.000001000.00000 117 D56 0.11182 -0.10969 0.000001000.00000 118 D57 -0.07063 -0.08587 0.000001000.00000 119 D58 0.08016 -0.11487 0.000001000.00000 RFO step: Lambda0=9.672605594D-03 Lambda=-5.51081337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.03949615 RMS(Int)= 0.00123041 Iteration 2 RMS(Cart)= 0.00091178 RMS(Int)= 0.00064196 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00064196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 -0.00467 0.00000 -0.00753 -0.00771 2.60310 R2 2.06141 0.00769 0.00000 0.00896 0.00896 2.07038 R3 2.70946 -0.03750 0.00000 -0.01875 -0.01873 2.69073 R4 2.06125 0.00777 0.00000 0.00922 0.00922 2.07046 R5 2.70584 -0.03545 0.00000 -0.01921 -0.01943 2.68642 R6 2.05759 0.00297 0.00000 0.00836 0.00836 2.06595 R7 2.05492 -0.00038 0.00000 -0.00350 -0.00365 2.05126 R8 4.49211 0.01103 0.00000 -0.08121 -0.08107 4.41104 R9 4.35548 0.00221 0.00000 -0.01077 -0.01016 4.34532 R10 5.03393 0.01619 0.00000 0.07574 0.07513 5.10906 R11 4.77314 -0.00302 0.00000 -0.06686 -0.06677 4.70638 R12 2.04313 0.00701 0.00000 0.00598 0.00598 2.04911 R13 2.03958 0.00759 0.00000 0.00454 0.00495 2.04453 R14 5.32272 -0.00469 0.00000 -0.17992 -0.18078 5.14194 R15 3.67794 0.00382 0.00000 0.00589 0.00644 3.68438 R16 4.52741 -0.00334 0.00000 -0.07868 -0.07844 4.44897 R17 2.05676 0.00060 0.00000 0.00170 0.00214 2.05889 R18 2.06809 0.00517 0.00000 0.00692 0.00699 2.07508 R19 2.64323 -0.03230 0.00000 -0.01386 -0.01393 2.62930 R20 2.04086 0.01013 0.00000 0.00933 0.00950 2.05036 R21 2.05059 0.00725 0.00000 0.00500 0.00500 2.05559 A1 2.04917 -0.00035 0.00000 -0.00143 -0.00144 2.04773 A2 2.17942 0.00388 0.00000 0.01770 0.01760 2.19702 A3 2.05394 -0.00363 0.00000 -0.01687 -0.01688 2.03706 A4 2.04609 -0.00093 0.00000 -0.00338 -0.00323 2.04286 A5 2.16158 0.00476 0.00000 0.01858 0.01824 2.17982 A6 2.07524 -0.00387 0.00000 -0.01542 -0.01527 2.05997 A7 2.07247 -0.00782 0.00000 -0.01740 -0.01517 2.05730 A8 2.13922 0.00172 0.00000 0.00281 0.00319 2.14241 A9 2.32479 -0.00680 0.00000 -0.06764 -0.06787 2.25692 A10 2.06896 0.00635 0.00000 0.01804 0.01428 2.08323 A11 1.09785 0.01584 0.00000 0.06573 0.06686 1.16471 A12 1.27217 -0.00374 0.00000 0.03076 0.03113 1.30330 A13 2.32114 -0.00159 0.00000 -0.04721 -0.04717 2.27397 A14 1.54714 0.00640 0.00000 -0.01546 -0.01624 1.53090 A15 0.98761 0.00638 0.00000 -0.02658 -0.02649 0.96112 A16 1.65766 0.00416 0.00000 -0.03042 -0.03095 1.62671 A17 0.73109 -0.00094 0.00000 -0.00354 -0.00392 0.72717 A18 2.08319 0.00040 0.00000 -0.00196 -0.00221 2.08098 A19 2.08374 -0.00162 0.00000 0.00625 0.00643 2.09017 A20 1.97706 -0.00247 0.00000 -0.01051 -0.01099 1.96607 A21 2.08159 0.00209 0.00000 0.00808 0.00702 2.08861 A22 1.52247 0.00399 0.00000 0.00757 0.00802 1.53050 A23 0.98555 0.00126 0.00000 0.04451 0.04434 1.02989 A24 2.02272 0.00076 0.00000 -0.04287 -0.04249 1.98023 A25 1.77108 -0.00340 0.00000 -0.06441 -0.06430 1.70678 A26 1.22638 0.00878 0.00000 0.04324 0.04325 1.26963 A27 1.80166 -0.00509 0.00000 -0.02821 -0.02882 1.77284 A28 1.62424 0.00048 0.00000 0.02237 0.02261 1.64684 A29 1.42701 -0.00057 0.00000 0.02055 0.02038 1.44738 A30 2.03931 -0.00304 0.00000 -0.01029 -0.01013 2.02918 A31 2.12261 0.00454 0.00000 0.01556 0.01437 2.13698 A32 2.11945 -0.00128 0.00000 -0.00291 -0.00265 2.11681 A33 1.84153 -0.00110 0.00000 -0.00062 -0.00085 1.84068 A34 1.18091 0.00711 0.00000 0.05693 0.05695 1.23786 A35 1.51400 -0.00136 0.00000 -0.01568 -0.01570 1.49830 A36 2.19928 0.00113 0.00000 0.01760 0.01741 2.21669 A37 1.43185 -0.00125 0.00000 -0.01832 -0.01819 1.41366 A38 2.08750 0.00388 0.00000 0.00349 0.00299 2.09050 A39 2.14407 -0.00221 0.00000 0.00406 0.00392 2.14799 A40 2.03666 -0.00088 0.00000 -0.00006 -0.00039 2.03626 D1 0.01035 -0.00005 0.00000 0.01105 0.01107 0.02142 D2 3.12622 -0.00217 0.00000 0.00063 0.00071 3.12693 D3 -3.09139 0.00290 0.00000 0.02968 0.02958 -3.06180 D4 0.02449 0.00078 0.00000 0.01926 0.01922 0.04371 D5 1.65024 0.01012 0.00000 0.06207 0.06251 1.71275 D6 -1.41364 0.00602 0.00000 0.00863 0.00897 -1.40467 D7 0.27839 -0.00324 0.00000 0.00845 0.00855 0.28694 D8 -1.45139 0.01301 0.00000 0.08042 0.08060 -1.37079 D9 1.76791 0.00891 0.00000 0.02698 0.02706 1.79497 D10 -2.82325 -0.00034 0.00000 0.02680 0.02665 -2.79660 D11 -1.61601 -0.00656 0.00000 -0.03528 -0.03540 -1.65141 D12 1.24386 -0.00277 0.00000 0.01515 0.01478 1.25864 D13 0.13745 -0.00289 0.00000 -0.03359 -0.03357 0.10388 D14 1.49946 -0.00867 0.00000 -0.04570 -0.04569 1.45377 D15 -1.92385 -0.00488 0.00000 0.00473 0.00449 -1.91935 D16 -3.03026 -0.00500 0.00000 -0.04400 -0.04386 -3.07412 D17 2.34279 -0.01034 0.00000 -0.05864 -0.05863 2.28416 D18 2.65161 -0.00797 0.00000 -0.05624 -0.05558 2.59603 D19 -0.72124 -0.01384 0.00000 -0.11047 -0.11168 -0.83292 D20 -0.41242 -0.01147 0.00000 -0.10807 -0.10863 -0.52105 D21 1.19679 0.00200 0.00000 -0.01403 -0.01388 1.18291 D22 -3.09480 0.00108 0.00000 -0.01269 -0.01294 -3.10774 D23 -0.94273 -0.00123 0.00000 -0.01483 -0.01519 -0.95792 D24 -0.63758 -0.00215 0.00000 -0.06325 -0.06096 -0.69854 D25 1.35401 -0.00308 0.00000 -0.06191 -0.06002 1.29399 D26 -2.77710 -0.00538 0.00000 -0.06405 -0.06227 -2.83937 D27 -3.01087 -0.00013 0.00000 0.00632 0.00567 -3.00520 D28 -1.01928 -0.00106 0.00000 0.00766 0.00661 -1.01267 D29 1.13280 -0.00337 0.00000 0.00551 0.00435 1.13716 D30 -1.33581 0.00314 0.00000 -0.00528 -0.00565 -1.34147 D31 -1.74249 0.00167 0.00000 -0.00325 -0.00320 -1.74568 D32 1.52433 0.00666 0.00000 0.04347 0.04325 1.56757 D33 1.11765 0.00518 0.00000 0.04550 0.04570 1.16335 D34 -0.85818 -0.00205 0.00000 0.02236 0.02224 -0.83594 D35 1.16848 0.00328 0.00000 0.03249 0.03263 1.20112 D36 -3.00897 0.00078 0.00000 0.02281 0.02278 -2.98619 D37 1.25191 -0.00022 0.00000 0.02166 0.02133 1.27323 D38 -3.00461 0.00511 0.00000 0.03178 0.03172 -2.97289 D39 -0.89888 0.00261 0.00000 0.02211 0.02187 -0.87701 D40 -2.79276 -0.00169 0.00000 -0.00023 -0.00027 -2.79303 D41 -0.76609 0.00364 0.00000 0.00989 0.01012 -0.75597 D42 1.33964 0.00114 0.00000 0.00022 0.00027 1.33991 D43 0.41934 -0.00157 0.00000 0.00549 0.00556 0.42489 D44 -1.76454 0.00187 0.00000 0.00877 0.00919 -1.75535 D45 0.77557 0.00021 0.00000 0.03528 0.03604 0.81161 D46 -0.49475 -0.00790 0.00000 -0.03061 -0.02990 -0.52464 D47 2.45565 -0.00300 0.00000 0.01683 0.01733 2.47298 D48 1.04154 -0.00154 0.00000 0.02990 0.03014 1.07168 D49 -0.06942 -0.00941 0.00000 -0.02615 -0.02584 -0.09527 D50 2.88097 -0.00451 0.00000 0.02129 0.02138 2.90235 D51 -0.42252 -0.00971 0.00000 -0.02758 -0.02770 -0.45023 D52 -0.58187 -0.00994 0.00000 -0.03743 -0.03766 -0.61953 D53 -1.69284 -0.01781 0.00000 -0.09347 -0.09364 -1.78647 D54 1.25756 -0.01291 0.00000 -0.04603 -0.04642 1.21114 D55 2.65238 -0.00589 0.00000 0.01547 0.01568 2.66806 D56 2.49303 -0.00613 0.00000 0.00563 0.00573 2.49876 D57 1.38206 -0.01400 0.00000 -0.05042 -0.05025 1.33181 D58 -1.95073 -0.00910 0.00000 -0.00298 -0.00303 -1.95376 Item Value Threshold Converged? Maximum Force 0.037502 0.000450 NO RMS Force 0.008173 0.000300 NO Maximum Displacement 0.171255 0.001800 NO RMS Displacement 0.039621 0.001200 NO Predicted change in Energy=-1.880707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156313 0.661692 1.444727 2 6 0 -0.162301 -0.678452 1.445147 3 1 0 0.197983 1.169050 2.414873 4 1 0 -0.372644 -1.140240 2.416196 5 6 0 0.372412 1.467736 0.291035 6 1 0 -0.456542 2.086501 -0.062763 7 1 0 1.310767 1.472516 -0.254619 8 6 0 -0.277554 -1.487332 0.281812 9 1 0 -1.253376 -1.631087 -0.168634 10 1 0 0.611764 -1.771516 -0.264904 11 6 0 -0.204632 1.052528 -1.932299 12 1 0 -1.132269 1.194069 -1.378664 13 1 0 0.201582 1.940336 -2.434868 14 1 0 1.333181 -0.338227 -1.372392 15 6 0 0.453427 -0.172235 -1.985347 16 1 0 0.059737 -1.034994 -2.518174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377499 0.000000 3 H 1.095597 2.117413 0.000000 4 H 2.114358 1.095641 2.378747 0.000000 5 C 1.423872 2.494798 2.151820 3.445716 0.000000 6 H 2.162914 3.163121 2.721911 4.069906 1.093255 7 H 2.208614 3.112202 2.908019 4.098002 1.085482 8 C 2.481717 1.421590 3.439833 2.164511 3.025718 9 H 3.137991 2.168465 4.076973 2.774521 3.529473 10 H 3.008451 2.172151 3.999919 2.925041 3.295317 11 C 3.418674 3.795421 4.367331 4.872973 2.334221 12 H 3.148874 3.524356 4.020090 4.519623 2.264255 13 H 4.085123 4.695208 4.910691 5.775163 2.771836 14 H 3.212634 3.207920 4.231305 4.231603 2.636583 15 C 3.542474 3.521884 4.607194 4.581813 2.806774 16 H 4.311920 3.985516 5.404802 4.954396 3.775325 6 7 8 9 10 6 H 0.000000 7 H 1.880736 0.000000 8 C 3.594865 3.401651 0.000000 9 H 3.803499 4.026732 1.084341 0.000000 10 H 4.008295 3.318502 1.081917 1.872894 0.000000 11 C 2.151214 2.299442 3.370236 3.378189 3.379634 12 H 1.727610 2.703596 3.267665 3.075767 3.616186 13 H 2.466044 2.490508 4.399867 4.473005 4.319124 14 H 3.285961 2.128077 2.579012 3.132219 1.949690 15 C 3.102622 2.536860 2.720998 2.888230 2.354293 16 H 4.004912 3.602273 2.856274 2.756797 2.434014 11 12 13 14 15 11 C 0.000000 12 H 1.089520 0.000000 13 H 1.098084 1.857858 0.000000 14 H 2.147688 2.902828 2.757030 0.000000 15 C 1.391366 2.179285 2.174500 1.085004 0.000000 16 H 2.184236 2.772739 2.979874 1.849314 1.087774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372686 -0.939434 -0.090920 2 6 0 -1.760804 0.371973 0.073639 3 1 0 -2.161605 -1.699542 -0.104192 4 1 0 -2.832280 0.562229 0.200803 5 6 0 -0.030970 -1.407840 -0.179264 6 1 0 0.428364 -1.816378 0.724791 7 1 0 0.550816 -1.353902 -1.094079 8 6 0 -0.873859 1.481421 0.131672 9 1 0 -0.540301 1.842711 1.098111 10 1 0 -0.373460 1.816474 -0.767152 11 6 0 1.953334 -0.331236 0.414075 12 1 0 1.404763 -0.528187 1.334583 13 1 0 2.704259 -1.079023 0.126475 14 1 0 1.126981 0.685527 -1.287658 15 6 0 1.707447 0.786914 -0.376608 16 1 0 1.957692 1.799302 -0.067254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9040106 2.6666751 1.8760357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6758310989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001063 0.000466 0.001720 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.291416135683 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0138 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=6.31D-01 Max=9.01D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.35D-01 Max=1.15D+00 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.08D-02 Max=4.72D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.48D-03 Max=7.44D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.49D-03 Max=9.06D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.60D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.16D-05 Max=5.49D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.28D-05 Max=6.83D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.86D-06 Max=1.16D-05 NDo= 51 LinEq1: Iter= 9 NonCon= 13 RMS=2.76D-07 Max=2.13D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=3.91D-08 Max=2.85D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=6.71D-09 Max=3.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 92.12 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011630807 -0.002333658 -0.030195810 2 6 0.010144203 -0.007223194 -0.026136802 3 1 -0.011509582 0.005800597 0.003863487 4 1 -0.012116168 -0.000358310 0.003656542 5 6 -0.003960386 -0.013545837 0.018415447 6 1 0.007107015 0.025708663 0.021519533 7 1 0.005614570 -0.001889665 -0.000123472 8 6 0.007047813 0.034636220 0.011891571 9 1 -0.005686157 -0.017322089 0.005484668 10 1 0.004985973 -0.002778355 -0.004974144 11 6 0.022434556 -0.027782002 0.004652969 12 1 -0.028650461 -0.011332029 -0.031726276 13 1 0.010548968 0.004348054 0.017864412 14 1 0.026545108 0.005985203 -0.020685109 15 6 -0.031942892 0.016122700 0.015216903 16 1 -0.012193368 -0.008036296 0.011276083 ------------------------------------------------------------------- Cartesian Forces: Max 0.034636220 RMS 0.016145876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025852070 RMS 0.006507088 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06840 -0.00612 0.00133 0.00230 0.00269 Eigenvalues --- 0.00420 0.00576 0.00737 0.00812 0.00908 Eigenvalues --- 0.01057 0.01280 0.01511 0.01782 0.02323 Eigenvalues --- 0.02829 0.03480 0.03617 0.03794 0.03968 Eigenvalues --- 0.04139 0.04149 0.04950 0.05250 0.06881 Eigenvalues --- 0.09873 0.10320 0.11596 0.27026 0.31232 Eigenvalues --- 0.31852 0.32720 0.33578 0.35340 0.35786 Eigenvalues --- 0.36171 0.37537 0.37662 0.43156 0.48730 Eigenvalues --- 0.54628 0.649831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D15 D9 D14 1 0.41263 0.35606 -0.24267 0.20648 -0.20146 A25 D12 A13 A24 D58 1 0.18578 -0.17869 0.17560 0.17549 -0.14551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04065 0.12420 0.01603 -0.06840 2 R2 -0.00012 -0.00131 0.02468 -0.00612 3 R3 0.02040 -0.11095 -0.00666 0.00133 4 R4 -0.00013 -0.00349 -0.00559 0.00230 5 R5 0.01665 -0.10985 -0.00454 0.00269 6 R6 0.00302 0.00453 0.00764 0.00420 7 R7 -0.02519 0.03064 -0.00414 0.00576 8 R8 -0.37267 0.35606 -0.00285 0.00737 9 R9 -0.10759 0.06077 0.01304 0.00812 10 R10 0.06110 -0.02313 -0.02882 0.00908 11 R11 -0.11615 0.08132 -0.00152 0.01057 12 R12 0.00562 0.00563 -0.00528 0.01280 13 R13 0.01745 0.02094 0.00563 0.01511 14 R14 -0.45963 0.41263 -0.00043 0.01782 15 R15 0.06695 0.03971 0.00223 0.02323 16 R16 -0.16340 0.08295 -0.00989 0.02829 17 R17 -0.01276 0.00336 0.00010 0.03480 18 R18 -0.00812 -0.00389 -0.00314 0.03617 19 R19 0.04708 -0.08817 -0.00186 0.03794 20 R20 0.01935 -0.00128 0.00086 0.03968 21 R21 0.00375 0.00611 0.01531 0.04139 22 A1 0.00340 -0.03925 0.00986 0.04149 23 A2 0.00096 -0.01900 -0.00640 0.04950 24 A3 -0.00358 0.05513 -0.00279 0.05250 25 A4 0.00683 -0.03419 0.02600 0.06881 26 A5 -0.00265 -0.01806 0.00561 0.09873 27 A6 -0.00428 0.05038 -0.00272 0.10320 28 A7 -0.01309 0.01980 -0.00502 0.11596 29 A8 -0.03002 0.04322 -0.00373 0.27026 30 A9 -0.04539 0.08300 0.00606 0.31232 31 A10 0.04663 -0.06443 0.01178 0.31852 32 A11 0.06647 -0.01816 -0.00176 0.32720 33 A12 0.11421 -0.13071 0.00761 0.33578 34 A13 -0.15315 0.17560 0.01194 0.35340 35 A14 -0.09076 0.09264 0.00621 0.35786 36 A15 -0.11807 0.14064 -0.00605 0.36171 37 A16 -0.09864 0.12098 0.01560 0.37537 38 A17 -0.00193 -0.00458 0.00333 0.37662 39 A18 0.00127 0.00289 -0.02047 0.43156 40 A19 0.02508 0.01620 -0.00323 0.48730 41 A20 -0.01045 0.02389 -0.00126 0.54628 42 A21 0.01142 -0.02683 -0.02321 0.64983 43 A22 0.03160 0.07721 0.000001000.00000 44 A23 0.12906 -0.14488 0.000001000.00000 45 A24 -0.14591 0.17549 0.000001000.00000 46 A25 -0.18168 0.18578 0.000001000.00000 47 A26 0.07769 -0.03056 0.000001000.00000 48 A27 0.02833 -0.00874 0.000001000.00000 49 A28 0.02775 -0.06284 0.000001000.00000 50 A29 0.04586 -0.07694 0.000001000.00000 51 A30 0.00665 -0.00943 0.000001000.00000 52 A31 -0.00214 0.01718 0.000001000.00000 53 A32 -0.00146 -0.01024 0.000001000.00000 54 A33 0.00727 0.02469 0.000001000.00000 55 A34 0.14075 -0.03813 0.000001000.00000 56 A35 -0.00394 -0.03395 0.000001000.00000 57 A36 0.06798 -0.01701 0.000001000.00000 58 A37 -0.02792 -0.01623 0.000001000.00000 59 A38 0.04265 0.00486 0.000001000.00000 60 A39 -0.03938 0.01244 0.000001000.00000 61 A40 0.01546 -0.02319 0.000001000.00000 62 D1 -0.00113 -0.02677 0.000001000.00000 63 D2 -0.00441 -0.08859 0.000001000.00000 64 D3 -0.01779 0.03776 0.000001000.00000 65 D4 -0.02108 -0.02405 0.000001000.00000 66 D5 0.05795 0.07005 0.000001000.00000 67 D6 -0.11309 0.13951 0.000001000.00000 68 D7 -0.00361 0.04541 0.000001000.00000 69 D8 0.04118 0.13702 0.000001000.00000 70 D9 -0.12987 0.20648 0.000001000.00000 71 D10 -0.02039 0.11238 0.000001000.00000 72 D11 0.01583 -0.13748 0.000001000.00000 73 D12 0.20110 -0.17869 0.000001000.00000 74 D13 0.04963 -0.02305 0.000001000.00000 75 D14 0.01273 -0.20146 0.000001000.00000 76 D15 0.19799 -0.24267 0.000001000.00000 77 D16 0.04653 -0.08703 0.000001000.00000 78 D17 0.03979 0.00967 0.000001000.00000 79 D18 -0.00099 0.03152 0.000001000.00000 80 D19 -0.13288 0.07897 0.000001000.00000 81 D20 -0.17366 0.10082 0.000001000.00000 82 D21 0.00855 0.00980 0.000001000.00000 83 D22 0.01511 -0.00054 0.000001000.00000 84 D23 0.02813 -0.03172 0.000001000.00000 85 D24 -0.03090 0.01271 0.000001000.00000 86 D25 -0.02434 0.00237 0.000001000.00000 87 D26 -0.01132 -0.02881 0.000001000.00000 88 D27 0.05227 -0.02384 0.000001000.00000 89 D28 0.05883 -0.03417 0.000001000.00000 90 D29 0.07184 -0.06536 0.000001000.00000 91 D30 -0.03785 0.06030 0.000001000.00000 92 D31 -0.03531 0.04690 0.000001000.00000 93 D32 0.14689 0.02291 0.000001000.00000 94 D33 0.14943 0.00950 0.000001000.00000 95 D34 -0.01793 0.00306 0.000001000.00000 96 D35 0.04486 -0.00304 0.000001000.00000 97 D36 0.02353 -0.00261 0.000001000.00000 98 D37 -0.00404 0.04675 0.000001000.00000 99 D38 0.05875 0.04064 0.000001000.00000 100 D39 0.03742 0.04107 0.000001000.00000 101 D40 -0.07924 0.02517 0.000001000.00000 102 D41 -0.01645 0.01907 0.000001000.00000 103 D42 -0.03778 0.01950 0.000001000.00000 104 D43 -0.07638 0.02245 0.000001000.00000 105 D44 -0.02542 0.02512 0.000001000.00000 106 D45 0.05557 -0.07006 0.000001000.00000 107 D46 -0.11800 -0.03938 0.000001000.00000 108 D47 0.04235 -0.09120 0.000001000.00000 109 D48 0.09577 -0.08885 0.000001000.00000 110 D49 -0.08533 -0.06483 0.000001000.00000 111 D50 0.07503 -0.11665 0.000001000.00000 112 D51 -0.05508 0.00886 0.000001000.00000 113 D52 -0.04755 0.01552 0.000001000.00000 114 D53 -0.22866 0.03954 0.000001000.00000 115 D54 -0.06830 -0.01228 0.000001000.00000 116 D55 0.10734 -0.12437 0.000001000.00000 117 D56 0.11487 -0.11771 0.000001000.00000 118 D57 -0.06624 -0.09369 0.000001000.00000 119 D58 0.09412 -0.14551 0.000001000.00000 RFO step: Lambda0=3.571150313D-03 Lambda=-5.02178790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04293832 RMS(Int)= 0.00151762 Iteration 2 RMS(Cart)= 0.00127387 RMS(Int)= 0.00067929 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00067929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60310 -0.00338 0.00000 -0.00113 -0.00128 2.60182 R2 2.07038 0.00567 0.00000 0.00805 0.00805 2.07843 R3 2.69073 -0.02585 0.00000 -0.01968 -0.01976 2.67097 R4 2.07046 0.00572 0.00000 0.00848 0.00848 2.07894 R5 2.68642 -0.02423 0.00000 -0.02045 -0.02054 2.66587 R6 2.06595 0.00220 0.00000 0.00755 0.00755 2.07350 R7 2.05126 -0.00007 0.00000 -0.00115 -0.00125 2.05001 R8 4.41104 0.00667 0.00000 -0.07835 -0.07830 4.33274 R9 4.34532 0.00157 0.00000 -0.00933 -0.00880 4.33652 R10 5.10906 0.01447 0.00000 0.08103 0.08025 5.18931 R11 4.70638 -0.00448 0.00000 -0.06434 -0.06409 4.64228 R12 2.04911 0.00514 0.00000 0.00593 0.00593 2.05504 R13 2.04453 0.00555 0.00000 0.00416 0.00438 2.04890 R14 5.14194 -0.00799 0.00000 -0.17818 -0.17893 4.96301 R15 3.68438 0.00410 0.00000 0.01246 0.01295 3.69733 R16 4.44897 -0.00455 0.00000 -0.08500 -0.08477 4.36419 R17 2.05889 0.00047 0.00000 0.00119 0.00173 2.06062 R18 2.07508 0.00387 0.00000 0.00610 0.00608 2.08115 R19 2.62930 -0.02175 0.00000 -0.01070 -0.01067 2.61863 R20 2.05036 0.00740 0.00000 0.00851 0.00884 2.05920 R21 2.05559 0.00526 0.00000 0.00400 0.00400 2.05959 A1 2.04773 -0.00060 0.00000 -0.00421 -0.00416 2.04357 A2 2.19702 0.00320 0.00000 0.01499 0.01456 2.21159 A3 2.03706 -0.00273 0.00000 -0.01211 -0.01203 2.02503 A4 2.04286 -0.00108 0.00000 -0.00620 -0.00604 2.03682 A5 2.17982 0.00404 0.00000 0.01906 0.01860 2.19842 A6 2.05997 -0.00302 0.00000 -0.01350 -0.01338 2.04659 A7 2.05730 -0.00532 0.00000 -0.01403 -0.01194 2.04536 A8 2.14241 0.00105 0.00000 0.00566 0.00602 2.14843 A9 2.25692 -0.00658 0.00000 -0.06642 -0.06669 2.19023 A10 2.08323 0.00436 0.00000 0.00958 0.00565 2.08888 A11 1.16471 0.01332 0.00000 0.07108 0.07240 1.23711 A12 1.30330 -0.00217 0.00000 0.03021 0.03055 1.33385 A13 2.27397 -0.00173 0.00000 -0.03009 -0.03027 2.24370 A14 1.53090 0.00423 0.00000 -0.02346 -0.02444 1.50646 A15 0.96112 0.00436 0.00000 -0.02459 -0.02453 0.93659 A16 1.62671 0.00232 0.00000 -0.03191 -0.03247 1.59425 A17 0.72717 -0.00101 0.00000 -0.00563 -0.00600 0.72116 A18 2.08098 0.00020 0.00000 -0.00384 -0.00415 2.07683 A19 2.09017 -0.00085 0.00000 0.01007 0.01026 2.10043 A20 1.96607 -0.00208 0.00000 -0.01173 -0.01243 1.95364 A21 2.08861 0.00149 0.00000 0.00690 0.00514 2.09375 A22 1.53050 0.00363 0.00000 0.02512 0.02576 1.55626 A23 1.02989 0.00175 0.00000 0.03916 0.03905 1.06895 A24 1.98023 -0.00001 0.00000 -0.03173 -0.03156 1.94867 A25 1.70678 -0.00380 0.00000 -0.05831 -0.05833 1.64845 A26 1.26963 0.00792 0.00000 0.04674 0.04673 1.31636 A27 1.77284 -0.00480 0.00000 -0.02901 -0.02953 1.74331 A28 1.64684 0.00079 0.00000 0.01880 0.01878 1.66562 A29 1.44738 -0.00012 0.00000 0.01271 0.01232 1.45971 A30 2.02918 -0.00260 0.00000 -0.01041 -0.01015 2.01903 A31 2.13698 0.00356 0.00000 0.01793 0.01669 2.15368 A32 2.11681 -0.00088 0.00000 -0.00674 -0.00646 2.11035 A33 1.84068 -0.00081 0.00000 0.00509 0.00483 1.84551 A34 1.23786 0.00711 0.00000 0.06474 0.06488 1.30274 A35 1.49830 -0.00188 0.00000 -0.02033 -0.02035 1.47795 A36 2.21669 0.00126 0.00000 0.02064 0.02039 2.23707 A37 1.41366 -0.00177 0.00000 -0.01940 -0.01911 1.39455 A38 2.09050 0.00292 0.00000 -0.00101 -0.00189 2.08860 A39 2.14799 -0.00139 0.00000 0.00874 0.00845 2.15644 A40 2.03626 -0.00094 0.00000 -0.00078 -0.00107 2.03519 D1 0.02142 0.00031 0.00000 0.01039 0.01022 0.03165 D2 3.12693 -0.00176 0.00000 -0.01131 -0.01141 3.11552 D3 -3.06180 0.00316 0.00000 0.03913 0.03874 -3.02307 D4 0.04371 0.00109 0.00000 0.01744 0.01710 0.06081 D5 1.71275 0.00940 0.00000 0.08665 0.08712 1.79987 D6 -1.40467 0.00525 0.00000 0.02769 0.02806 -1.37661 D7 0.28694 -0.00197 0.00000 0.02826 0.02817 0.31511 D8 -1.37079 0.01217 0.00000 0.11502 0.11514 -1.25565 D9 1.79497 0.00802 0.00000 0.05605 0.05608 1.85105 D10 -2.79660 0.00081 0.00000 0.05662 0.05620 -2.74040 D11 -1.65141 -0.00619 0.00000 -0.06863 -0.06889 -1.72030 D12 1.25864 -0.00189 0.00000 -0.00385 -0.00445 1.25420 D13 0.10388 -0.00285 0.00000 -0.04654 -0.04667 0.05721 D14 1.45377 -0.00825 0.00000 -0.09037 -0.09049 1.36328 D15 -1.91935 -0.00395 0.00000 -0.02559 -0.02605 -1.94540 D16 -3.07412 -0.00491 0.00000 -0.06828 -0.06827 3.14079 D17 2.28416 -0.00918 0.00000 -0.05854 -0.05868 2.22548 D18 2.59603 -0.00730 0.00000 -0.05305 -0.05250 2.54354 D19 -0.83292 -0.01326 0.00000 -0.11803 -0.11892 -0.95184 D20 -0.52105 -0.01138 0.00000 -0.11254 -0.11273 -0.63378 D21 1.18291 0.00150 0.00000 -0.01851 -0.01830 1.16461 D22 -3.10774 0.00063 0.00000 -0.01825 -0.01845 -3.12618 D23 -0.95792 -0.00114 0.00000 -0.02628 -0.02654 -0.98445 D24 -0.69854 -0.00242 0.00000 -0.06404 -0.06181 -0.76035 D25 1.29399 -0.00329 0.00000 -0.06378 -0.06195 1.23204 D26 -2.83937 -0.00506 0.00000 -0.07181 -0.07004 -2.90941 D27 -3.00520 0.00012 0.00000 0.00223 0.00162 -3.00359 D28 -1.01267 -0.00075 0.00000 0.00248 0.00147 -1.01119 D29 1.13716 -0.00252 0.00000 -0.00555 -0.00662 1.13054 D30 -1.34147 0.00207 0.00000 -0.00267 -0.00345 -1.34492 D31 -1.74568 0.00135 0.00000 0.00131 0.00150 -1.74418 D32 1.56757 0.00621 0.00000 0.06096 0.06039 1.62796 D33 1.16335 0.00550 0.00000 0.06495 0.06534 1.22869 D34 -0.83594 -0.00085 0.00000 0.03681 0.03642 -0.79952 D35 1.20112 0.00343 0.00000 0.04325 0.04354 1.24466 D36 -2.98619 0.00121 0.00000 0.03298 0.03290 -2.95329 D37 1.27323 0.00063 0.00000 0.04181 0.04108 1.31431 D38 -2.97289 0.00491 0.00000 0.04826 0.04820 -2.92470 D39 -0.87701 0.00269 0.00000 0.03799 0.03756 -0.83946 D40 -2.79303 -0.00120 0.00000 0.01120 0.01089 -2.78213 D41 -0.75597 0.00308 0.00000 0.01764 0.01801 -0.73796 D42 1.33991 0.00086 0.00000 0.00737 0.00737 1.34728 D43 0.42489 -0.00096 0.00000 0.02034 0.02036 0.44526 D44 -1.75535 0.00186 0.00000 0.01783 0.01824 -1.73711 D45 0.81161 0.00100 0.00000 0.03346 0.03429 0.84590 D46 -0.52464 -0.00726 0.00000 -0.04424 -0.04347 -0.56811 D47 2.47298 -0.00234 0.00000 0.01465 0.01512 2.48810 D48 1.07168 -0.00040 0.00000 0.02052 0.02054 1.09222 D49 -0.09527 -0.00824 0.00000 -0.04163 -0.04129 -0.13656 D50 2.90235 -0.00332 0.00000 0.01727 0.01730 2.91965 D51 -0.45023 -0.00850 0.00000 -0.03210 -0.03217 -0.48240 D52 -0.61953 -0.00892 0.00000 -0.04766 -0.04810 -0.66763 D53 -1.78647 -0.01677 0.00000 -0.10981 -0.10994 -1.89641 D54 1.21114 -0.01185 0.00000 -0.05091 -0.05134 1.15980 D55 2.66806 -0.00446 0.00000 0.00929 0.00952 2.67759 D56 2.49876 -0.00488 0.00000 -0.00627 -0.00641 2.49235 D57 1.33181 -0.01273 0.00000 -0.06842 -0.06824 1.26358 D58 -1.95376 -0.00781 0.00000 -0.00952 -0.00964 -1.96340 Item Value Threshold Converged? Maximum Force 0.025852 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.183675 0.001800 NO RMS Displacement 0.043170 0.001200 NO Predicted change in Energy=-2.229219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159714 0.671057 1.404534 2 6 0 -0.167052 -0.666347 1.389781 3 1 0 0.158656 1.176131 2.381563 4 1 0 -0.434641 -1.120516 2.355395 5 6 0 0.403750 1.493709 0.281396 6 1 0 -0.395227 2.183697 -0.017789 7 1 0 1.342264 1.490246 -0.262672 8 6 0 -0.252553 -1.485650 0.244547 9 1 0 -1.228925 -1.678978 -0.193554 10 1 0 0.646287 -1.787864 -0.281110 11 6 0 -0.224964 1.025605 -1.873245 12 1 0 -1.164079 1.175503 -1.339727 13 1 0 0.179912 1.912608 -2.385262 14 1 0 1.357433 -0.338970 -1.387023 15 6 0 0.428825 -0.194440 -1.938574 16 1 0 0.028450 -1.065447 -2.457133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376823 0.000000 3 H 1.099857 2.117649 0.000000 4 H 2.113558 1.100129 2.372188 0.000000 5 C 1.413417 2.494027 2.138136 3.440718 0.000000 6 H 2.149196 3.186859 2.660614 4.068339 1.097251 7 H 2.202061 3.107978 2.914030 4.102164 1.084818 8 C 2.483329 1.410720 3.438169 2.149921 3.051012 9 H 3.163048 2.158692 4.087573 2.727620 3.599604 10 H 3.020670 2.170529 4.014084 2.926588 3.338257 11 C 3.319265 3.676057 4.274718 4.746704 2.292789 12 H 3.088343 3.440449 3.949383 4.411090 2.277583 13 H 3.988034 4.585013 4.823429 5.661391 2.708625 14 H 3.201168 3.184630 4.234954 4.222326 2.655531 15 C 3.463796 3.414047 4.540379 4.476758 2.789041 16 H 4.236172 3.872499 5.334285 4.835071 3.766918 6 7 8 9 10 6 H 0.000000 7 H 1.886721 0.000000 8 C 3.681479 3.414187 0.000000 9 H 3.955529 4.081638 1.087479 0.000000 10 H 4.114291 3.351229 1.084233 1.880410 0.000000 11 C 2.193829 2.294785 3.285149 3.338273 3.348071 12 H 1.831695 2.746064 3.228396 3.076683 3.630378 13 H 2.451368 2.456591 4.318690 4.437104 4.282342 14 H 3.363104 2.147191 2.562997 3.147894 1.956545 15 C 3.166073 2.545818 2.626313 2.827911 2.309432 16 H 4.084953 3.615707 2.748565 2.661052 2.374592 11 12 13 14 15 11 C 0.000000 12 H 1.090435 0.000000 13 H 1.101299 1.855473 0.000000 14 H 2.145334 2.941750 2.729952 0.000000 15 C 1.385719 2.184653 2.168211 1.089684 0.000000 16 H 2.185782 2.773550 2.982770 1.854482 1.089888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336929 -0.936484 -0.086430 2 6 0 -1.707771 0.378486 0.083784 3 1 0 -2.136892 -1.690619 -0.054417 4 1 0 -2.774815 0.571059 0.269838 5 6 0 -0.019275 -1.434644 -0.202066 6 1 0 0.409507 -1.927683 0.679421 7 1 0 0.557498 -1.376882 -1.119032 8 6 0 -0.837355 1.488445 0.106104 9 1 0 -0.527222 1.895888 1.065489 10 1 0 -0.362296 1.830462 -0.806532 11 6 0 1.884233 -0.322959 0.428565 12 1 0 1.357598 -0.517555 1.363358 13 1 0 2.642255 -1.069288 0.143510 14 1 0 1.137634 0.681235 -1.314031 15 6 0 1.651896 0.792697 -0.359818 16 1 0 1.887941 1.810136 -0.048439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8055671 2.8234285 1.9393756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2836348126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000930 0.001088 0.000322 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.269175560252 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0127 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=5.78D-01 Max=7.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.18D-01 Max=8.37D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.25D-02 Max=4.02D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.57D-03 Max=6.93D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.34D-03 Max=8.55D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.20D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.39D-05 Max=4.87D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.10D-05 Max=6.85D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.64D-06 Max=9.40D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 13 RMS=2.27D-07 Max=1.71D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=3.25D-08 Max=2.26D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=3.39D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 88.95 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010292727 -0.003341872 -0.019398579 2 6 0.009425189 -0.005308701 -0.015688596 3 1 -0.011363838 0.004272094 0.002145012 4 1 -0.011630554 0.000964256 0.001684132 5 6 -0.007150299 -0.009573306 0.004468031 6 1 0.010234784 0.022431947 0.019273732 7 1 0.006193901 -0.001045428 -0.000613586 8 6 0.006897826 0.031958852 -0.001596491 9 1 -0.003313855 -0.017331856 0.006240541 10 1 0.003780693 -0.003198019 -0.003475736 11 6 0.018020437 -0.016795387 0.010182930 12 1 -0.025106137 -0.010867814 -0.028150587 13 1 0.009038940 0.002774486 0.016717802 14 1 0.021215657 0.005969520 -0.021798785 15 6 -0.026427058 0.005193646 0.019408267 16 1 -0.010108415 -0.006102419 0.010601915 ------------------------------------------------------------------- Cartesian Forces: Max 0.031958852 RMS 0.013480749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016156832 RMS 0.005279903 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08257 -0.00326 0.00152 0.00266 0.00334 Eigenvalues --- 0.00530 0.00694 0.00839 0.00916 0.00976 Eigenvalues --- 0.01077 0.01393 0.01575 0.01795 0.02342 Eigenvalues --- 0.02898 0.03512 0.03696 0.03817 0.03960 Eigenvalues --- 0.04210 0.04242 0.04993 0.05299 0.06373 Eigenvalues --- 0.10188 0.10694 0.11772 0.26811 0.30937 Eigenvalues --- 0.31602 0.32687 0.33362 0.34963 0.35277 Eigenvalues --- 0.35719 0.37196 0.37287 0.43947 0.51267 Eigenvalues --- 0.55855 0.659491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D15 D9 A25 1 0.42818 0.38931 -0.22970 0.19309 0.18425 D12 D14 A24 D58 A13 1 -0.17248 -0.17208 0.16911 -0.16436 0.15624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04112 0.13249 0.00856 -0.08257 2 R2 -0.00125 -0.00062 -0.02545 -0.00326 3 R3 0.02223 -0.12061 -0.00580 0.00152 4 R4 -0.00131 -0.00310 0.00362 0.00266 5 R5 0.02106 -0.11724 -0.00824 0.00334 6 R6 0.00216 0.00338 0.00792 0.00530 7 R7 -0.02376 0.02921 -0.00085 0.00694 8 R8 -0.36765 0.38931 -0.00595 0.00839 9 R9 -0.10222 0.07824 0.01702 0.00916 10 R10 0.05942 -0.00887 -0.02306 0.00976 11 R11 -0.10423 0.07292 -0.00802 0.01077 12 R12 0.00519 0.00621 -0.00685 0.01393 13 R13 0.01583 0.02178 0.00682 0.01575 14 R14 -0.45244 0.42818 -0.00094 0.01795 15 R15 0.07594 0.04522 0.00163 0.02342 16 R16 -0.14724 0.09518 -0.00736 0.02898 17 R17 -0.01222 0.00365 -0.00294 0.03512 18 R18 -0.00909 -0.00511 -0.00271 0.03696 19 R19 0.05063 -0.10766 -0.00407 0.03817 20 R20 0.01535 -0.00171 0.00211 0.03960 21 R21 0.00337 0.00663 0.00351 0.04210 22 A1 0.00432 -0.03948 0.01589 0.04242 23 A2 -0.00141 -0.01469 0.00638 0.04993 24 A3 -0.00154 0.05009 -0.00191 0.05299 25 A4 0.00689 -0.03533 -0.01799 0.06373 26 A5 -0.00281 -0.01501 0.00358 0.10188 27 A6 -0.00409 0.04771 -0.00125 0.10694 28 A7 -0.01082 0.01475 -0.00325 0.11772 29 A8 -0.03033 0.04728 -0.00251 0.26811 30 A9 -0.04198 0.07546 0.00398 0.30937 31 A10 0.03585 -0.05949 0.00652 0.31602 32 A11 0.07030 -0.01800 0.00017 0.32687 33 A12 0.11550 -0.13787 0.00553 0.33362 34 A13 -0.15078 0.15624 0.00831 0.34963 35 A14 -0.09282 0.11391 0.00155 0.35277 36 A15 -0.11626 0.14953 -0.00305 0.35719 37 A16 -0.09857 0.12908 0.00981 0.37196 38 A17 -0.00393 -0.00578 0.00123 0.37287 39 A18 -0.00203 0.00315 -0.01223 0.43947 40 A19 0.02430 0.01880 -0.00249 0.51267 41 A20 -0.01020 0.02547 0.00117 0.55855 42 A21 0.00576 -0.02999 -0.01484 0.65949 43 A22 0.03607 0.06138 0.000001000.00000 44 A23 0.13038 -0.14361 0.000001000.00000 45 A24 -0.14803 0.16911 0.000001000.00000 46 A25 -0.18141 0.18425 0.000001000.00000 47 A26 0.07850 -0.03150 0.000001000.00000 48 A27 0.03061 -0.02006 0.000001000.00000 49 A28 0.03024 -0.05878 0.000001000.00000 50 A29 0.04757 -0.06564 0.000001000.00000 51 A30 0.00630 -0.01252 0.000001000.00000 52 A31 -0.00652 0.01594 0.000001000.00000 53 A32 -0.00226 -0.00138 0.000001000.00000 54 A33 0.00858 0.01810 0.000001000.00000 55 A34 0.13569 -0.04301 0.000001000.00000 56 A35 0.00410 -0.03648 0.000001000.00000 57 A36 0.06839 -0.02092 0.000001000.00000 58 A37 -0.02040 -0.02169 0.000001000.00000 59 A38 0.03721 0.01216 0.000001000.00000 60 A39 -0.03984 0.00783 0.000001000.00000 61 A40 0.01421 -0.02467 0.000001000.00000 62 D1 -0.00244 -0.02433 0.000001000.00000 63 D2 -0.00281 -0.07881 0.000001000.00000 64 D3 -0.02226 0.03221 0.000001000.00000 65 D4 -0.02263 -0.02228 0.000001000.00000 66 D5 0.05702 0.04971 0.000001000.00000 67 D6 -0.11913 0.13323 0.000001000.00000 68 D7 -0.00871 0.02911 0.000001000.00000 69 D8 0.03713 0.10957 0.000001000.00000 70 D9 -0.13902 0.19309 0.000001000.00000 71 D10 -0.02860 0.08897 0.000001000.00000 72 D11 0.01833 -0.11486 0.000001000.00000 73 D12 0.20956 -0.17248 0.000001000.00000 74 D13 0.05605 -0.01934 0.000001000.00000 75 D14 0.01828 -0.17208 0.000001000.00000 76 D15 0.20951 -0.22970 0.000001000.00000 77 D16 0.05600 -0.07656 0.000001000.00000 78 D17 0.04680 -0.00337 0.000001000.00000 79 D18 0.00693 0.01395 0.000001000.00000 80 D19 -0.13449 0.08363 0.000001000.00000 81 D20 -0.17436 0.10095 0.000001000.00000 82 D21 0.01498 0.00896 0.000001000.00000 83 D22 0.02100 -0.00220 0.000001000.00000 84 D23 0.03365 -0.02391 0.000001000.00000 85 D24 -0.02057 0.01014 0.000001000.00000 86 D25 -0.01455 -0.00101 0.000001000.00000 87 D26 -0.00190 -0.02273 0.000001000.00000 88 D27 0.05057 -0.01604 0.000001000.00000 89 D28 0.05660 -0.02720 0.000001000.00000 90 D29 0.06924 -0.04892 0.000001000.00000 91 D30 -0.04803 0.05985 0.000001000.00000 92 D31 -0.04122 0.04839 0.000001000.00000 93 D32 0.14433 0.00491 0.000001000.00000 94 D33 0.15114 -0.00655 0.000001000.00000 95 D34 -0.01988 -0.00622 0.000001000.00000 96 D35 0.04173 -0.00397 0.000001000.00000 97 D36 0.01984 -0.00565 0.000001000.00000 98 D37 -0.00778 0.03134 0.000001000.00000 99 D38 0.05383 0.03359 0.000001000.00000 100 D39 0.03195 0.03192 0.000001000.00000 101 D40 -0.07838 0.01147 0.000001000.00000 102 D41 -0.01677 0.01373 0.000001000.00000 103 D42 -0.03866 0.01205 0.000001000.00000 104 D43 -0.07504 0.00429 0.000001000.00000 105 D44 -0.02843 0.01909 0.000001000.00000 106 D45 0.05580 -0.07171 0.000001000.00000 107 D46 -0.11443 -0.03352 0.000001000.00000 108 D47 0.05363 -0.10213 0.000001000.00000 109 D48 0.09457 -0.08181 0.000001000.00000 110 D49 -0.08349 -0.05783 0.000001000.00000 111 D50 0.08457 -0.12644 0.000001000.00000 112 D51 -0.05862 0.00565 0.000001000.00000 113 D52 -0.05079 0.01987 0.000001000.00000 114 D53 -0.22885 0.04384 0.000001000.00000 115 D54 -0.06079 -0.02477 0.000001000.00000 116 D55 0.11127 -0.13394 0.000001000.00000 117 D56 0.11911 -0.11972 0.000001000.00000 118 D57 -0.05896 -0.09575 0.000001000.00000 119 D58 0.10910 -0.16436 0.000001000.00000 RFO step: Lambda0=8.776608421D-04 Lambda=-4.59898822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04868449 RMS(Int)= 0.00196590 Iteration 2 RMS(Cart)= 0.00176847 RMS(Int)= 0.00074342 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00074342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60182 -0.00255 0.00000 0.00416 0.00410 2.60592 R2 2.07843 0.00388 0.00000 0.00669 0.00669 2.08512 R3 2.67097 -0.01616 0.00000 -0.02007 -0.02018 2.65079 R4 2.07894 0.00391 0.00000 0.00731 0.00731 2.08625 R5 2.66587 -0.01493 0.00000 -0.02060 -0.02057 2.64531 R6 2.07350 0.00140 0.00000 0.00612 0.00612 2.07963 R7 2.05001 0.00016 0.00000 0.00113 0.00106 2.05107 R8 4.33274 0.00296 0.00000 -0.06930 -0.06945 4.26330 R9 4.33652 0.00105 0.00000 -0.00064 -0.00022 4.33630 R10 5.18931 0.01259 0.00000 0.09286 0.09201 5.28132 R11 4.64228 -0.00539 0.00000 -0.05713 -0.05669 4.58560 R12 2.05504 0.00354 0.00000 0.00598 0.00598 2.06102 R13 2.04890 0.00383 0.00000 0.00406 0.00411 2.05302 R14 4.96301 -0.01039 0.00000 -0.17305 -0.17376 4.78925 R15 3.69733 0.00412 0.00000 0.02137 0.02180 3.71914 R16 4.36419 -0.00539 0.00000 -0.08180 -0.08154 4.28265 R17 2.06062 0.00026 0.00000 0.00073 0.00132 2.06194 R18 2.08115 0.00266 0.00000 0.00448 0.00436 2.08552 R19 2.61863 -0.01336 0.00000 -0.00942 -0.00931 2.60932 R20 2.05920 0.00502 0.00000 0.00747 0.00796 2.06717 R21 2.05959 0.00355 0.00000 0.00322 0.00322 2.06281 A1 2.04357 -0.00075 0.00000 -0.00680 -0.00662 2.03695 A2 2.21159 0.00243 0.00000 0.01104 0.01019 2.22178 A3 2.02503 -0.00186 0.00000 -0.00661 -0.00636 2.01867 A4 2.03682 -0.00114 0.00000 -0.00899 -0.00874 2.02808 A5 2.19842 0.00328 0.00000 0.01879 0.01805 2.21648 A6 2.04659 -0.00224 0.00000 -0.01118 -0.01102 2.03557 A7 2.04536 -0.00335 0.00000 -0.01073 -0.00883 2.03653 A8 2.14843 0.00067 0.00000 0.01042 0.01086 2.15929 A9 2.19023 -0.00617 0.00000 -0.06671 -0.06712 2.12311 A10 2.08888 0.00255 0.00000 -0.00157 -0.00559 2.08329 A11 1.23711 0.01107 0.00000 0.07465 0.07632 1.31343 A12 1.33385 -0.00081 0.00000 0.03046 0.03083 1.36469 A13 2.24370 -0.00173 0.00000 -0.01576 -0.01613 2.22757 A14 1.50646 0.00220 0.00000 -0.03100 -0.03203 1.47443 A15 0.93659 0.00262 0.00000 -0.02234 -0.02231 0.91428 A16 1.59425 0.00074 0.00000 -0.03515 -0.03581 1.55844 A17 0.72116 -0.00105 0.00000 -0.00853 -0.00889 0.71228 A18 2.07683 -0.00005 0.00000 -0.00650 -0.00694 2.06989 A19 2.10043 -0.00012 0.00000 0.01579 0.01591 2.11634 A20 1.95364 -0.00173 0.00000 -0.01161 -0.01266 1.94097 A21 2.09375 0.00087 0.00000 0.00203 -0.00033 2.09342 A22 1.55626 0.00342 0.00000 0.03694 0.03786 1.59412 A23 1.06895 0.00214 0.00000 0.03731 0.03727 1.10622 A24 1.94867 -0.00071 0.00000 -0.02424 -0.02443 1.92424 A25 1.64845 -0.00407 0.00000 -0.05592 -0.05599 1.59246 A26 1.31636 0.00703 0.00000 0.05094 0.05104 1.36740 A27 1.74331 -0.00443 0.00000 -0.03237 -0.03276 1.71055 A28 1.66562 0.00099 0.00000 0.01581 0.01546 1.68108 A29 1.45971 0.00019 0.00000 0.00586 0.00523 1.46494 A30 2.01903 -0.00207 0.00000 -0.00922 -0.00878 2.01025 A31 2.15368 0.00263 0.00000 0.01624 0.01487 2.16854 A32 2.11035 -0.00062 0.00000 -0.00761 -0.00730 2.10305 A33 1.84551 -0.00042 0.00000 0.00871 0.00837 1.85387 A34 1.30274 0.00696 0.00000 0.07075 0.07095 1.37369 A35 1.47795 -0.00221 0.00000 -0.02377 -0.02372 1.45423 A36 2.23707 0.00145 0.00000 0.02144 0.02091 2.25798 A37 1.39455 -0.00205 0.00000 -0.01779 -0.01725 1.37730 A38 2.08860 0.00191 0.00000 -0.00413 -0.00525 2.08335 A39 2.15644 -0.00071 0.00000 0.01036 0.00994 2.16638 A40 2.03519 -0.00085 0.00000 -0.00164 -0.00189 2.03330 D1 0.03165 0.00054 0.00000 0.01131 0.01098 0.04262 D2 3.11552 -0.00154 0.00000 -0.01848 -0.01873 3.09679 D3 -3.02307 0.00325 0.00000 0.04600 0.04529 -2.97778 D4 0.06081 0.00117 0.00000 0.01621 0.01558 0.07638 D5 1.79987 0.00884 0.00000 0.10880 0.10931 1.90918 D6 -1.37661 0.00462 0.00000 0.04609 0.04648 -1.33013 D7 0.31511 -0.00060 0.00000 0.04854 0.04814 0.36326 D8 -1.25565 0.01148 0.00000 0.14318 0.14333 -1.11231 D9 1.85105 0.00726 0.00000 0.08047 0.08051 1.93156 D10 -2.74040 0.00204 0.00000 0.08293 0.08217 -2.65824 D11 -1.72030 -0.00619 0.00000 -0.09877 -0.09916 -1.81947 D12 1.25420 -0.00134 0.00000 -0.02161 -0.02242 1.23178 D13 0.05721 -0.00302 0.00000 -0.06324 -0.06347 -0.00626 D14 1.36328 -0.00824 0.00000 -0.12864 -0.12891 1.23437 D15 -1.94540 -0.00340 0.00000 -0.05148 -0.05217 -1.99757 D16 3.14079 -0.00508 0.00000 -0.09311 -0.09322 3.04758 D17 2.22548 -0.00790 0.00000 -0.06187 -0.06219 2.16329 D18 2.54354 -0.00639 0.00000 -0.05064 -0.05028 2.49326 D19 -0.95184 -0.01233 0.00000 -0.12624 -0.12666 -1.07849 D20 -0.63378 -0.01083 0.00000 -0.11501 -0.11474 -0.74852 D21 1.16461 0.00083 0.00000 -0.03004 -0.02972 1.13488 D22 -3.12618 0.00013 0.00000 -0.02911 -0.02924 3.12776 D23 -0.98445 -0.00124 0.00000 -0.04006 -0.04018 -1.02464 D24 -0.76035 -0.00268 0.00000 -0.07106 -0.06890 -0.82925 D25 1.23204 -0.00339 0.00000 -0.07013 -0.06841 1.16363 D26 -2.90941 -0.00476 0.00000 -0.08108 -0.07936 -2.98877 D27 -3.00359 0.00019 0.00000 -0.00617 -0.00668 -3.01026 D28 -1.01119 -0.00052 0.00000 -0.00523 -0.00619 -1.01738 D29 1.13054 -0.00189 0.00000 -0.01619 -0.01714 1.11340 D30 -1.34492 0.00105 0.00000 -0.00709 -0.00811 -1.35303 D31 -1.74418 0.00103 0.00000 0.00304 0.00338 -1.74080 D32 1.62796 0.00585 0.00000 0.07003 0.06905 1.69701 D33 1.22869 0.00583 0.00000 0.08015 0.08054 1.30924 D34 -0.79952 0.00035 0.00000 0.05275 0.05211 -0.74741 D35 1.24466 0.00365 0.00000 0.05943 0.05980 1.30446 D36 -2.95329 0.00172 0.00000 0.04787 0.04771 -2.90557 D37 1.31431 0.00149 0.00000 0.06001 0.05897 1.37329 D38 -2.92470 0.00478 0.00000 0.06669 0.06666 -2.85804 D39 -0.83946 0.00286 0.00000 0.05514 0.05458 -0.78488 D40 -2.78213 -0.00067 0.00000 0.02210 0.02156 -2.76057 D41 -0.73796 0.00263 0.00000 0.02878 0.02925 -0.70871 D42 1.34728 0.00071 0.00000 0.01722 0.01716 1.36444 D43 0.44526 -0.00025 0.00000 0.03494 0.03488 0.48014 D44 -1.73711 0.00191 0.00000 0.02902 0.02931 -1.70779 D45 0.84590 0.00161 0.00000 0.03127 0.03203 0.87792 D46 -0.56811 -0.00666 0.00000 -0.05515 -0.05436 -0.62248 D47 2.48810 -0.00165 0.00000 0.01108 0.01146 2.49955 D48 1.09222 0.00035 0.00000 0.00926 0.00900 1.10122 D49 -0.13656 -0.00725 0.00000 -0.05526 -0.05497 -0.19152 D50 2.91965 -0.00224 0.00000 0.01098 0.01085 2.93051 D51 -0.48240 -0.00730 0.00000 -0.03914 -0.03917 -0.52157 D52 -0.66763 -0.00798 0.00000 -0.06104 -0.06159 -0.72922 D53 -1.89641 -0.01558 0.00000 -0.12556 -0.12556 -2.02197 D54 1.15980 -0.01057 0.00000 -0.05933 -0.05974 1.10006 D55 2.67759 -0.00319 0.00000 0.00086 0.00102 2.67861 D56 2.49235 -0.00387 0.00000 -0.02104 -0.02140 2.47096 D57 1.26358 -0.01147 0.00000 -0.08556 -0.08536 1.17821 D58 -1.96340 -0.00646 0.00000 -0.01933 -0.01955 -1.98294 Item Value Threshold Converged? Maximum Force 0.016157 0.000450 NO RMS Force 0.005280 0.000300 NO Maximum Displacement 0.188025 0.001800 NO RMS Displacement 0.049076 0.001200 NO Predicted change in Energy=-2.490677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159937 0.683240 1.366401 2 6 0 -0.173644 -0.654439 1.335382 3 1 0 0.097027 1.187461 2.345836 4 1 0 -0.515369 -1.093810 2.288790 5 6 0 0.442590 1.514391 0.272339 6 1 0 -0.306364 2.283196 0.029260 7 1 0 1.380171 1.493169 -0.274053 8 6 0 -0.217876 -1.485668 0.209928 9 1 0 -1.190932 -1.751263 -0.204949 10 1 0 0.691104 -1.795960 -0.297774 11 6 0 -0.249747 1.002582 -1.812951 12 1 0 -1.198790 1.159732 -1.297980 13 1 0 0.155524 1.888600 -2.331291 14 1 0 1.377441 -0.332784 -1.420896 15 6 0 0.398288 -0.214003 -1.893928 16 1 0 -0.011513 -1.094101 -2.392986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378994 0.000000 3 H 1.103399 2.118225 0.000000 4 H 2.112994 1.103997 2.362727 0.000000 5 C 1.402739 2.492716 2.127366 3.433143 0.000000 6 H 2.136642 3.217649 2.594202 4.068578 1.100491 7 H 2.199101 3.101104 2.933212 4.105325 1.085381 8 C 2.486832 1.399837 3.436115 2.136287 3.072535 9 H 3.196997 2.147211 4.098956 2.665964 3.682485 10 H 3.032828 2.172108 4.030186 2.939201 3.368266 11 C 3.221505 3.558582 4.177313 4.614075 2.256039 12 H 3.028549 3.358085 3.867468 4.290738 2.299089 13 H 3.889195 4.474359 4.729750 5.539857 2.646002 14 H 3.206812 3.179055 4.258976 4.233634 2.674518 15 C 3.389926 3.309008 4.475540 4.370807 2.771646 16 H 4.161890 3.757701 5.260584 4.708811 3.756914 6 7 8 9 10 6 H 0.000000 7 H 1.886939 0.000000 8 C 3.774230 3.414889 0.000000 9 H 4.136928 4.140252 1.090643 0.000000 10 H 4.212055 3.360617 1.086409 1.884853 0.000000 11 C 2.244308 2.294671 3.206937 3.324930 3.318554 12 H 1.954523 2.794753 3.199081 3.109449 3.648044 13 H 2.437467 2.426592 4.240626 4.425255 4.242408 14 H 3.432420 2.156238 2.556123 3.176027 1.968082 15 C 3.229735 2.550005 2.534364 2.782344 2.266283 16 H 4.166575 3.622241 2.640279 2.571070 2.318662 11 12 13 14 15 11 C 0.000000 12 H 1.091134 0.000000 13 H 1.103608 1.852875 0.000000 14 H 2.141180 2.979879 2.693780 0.000000 15 C 1.380791 2.189282 2.161287 1.093897 0.000000 16 H 2.188441 2.772801 2.988012 1.858429 1.091590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300971 -0.937646 -0.078891 2 6 0 -1.655767 0.383507 0.095172 3 1 0 -2.107422 -1.684544 0.017396 4 1 0 -2.711023 0.574316 0.357540 5 6 0 -0.007081 -1.457136 -0.232694 6 1 0 0.392972 -2.044057 0.607878 7 1 0 0.566013 -1.384584 -1.151579 8 6 0 -0.804598 1.494563 0.070471 9 1 0 -0.535007 1.966745 1.015916 10 1 0 -0.349248 1.835382 -0.855156 11 6 0 1.815523 -0.315484 0.448816 12 1 0 1.309056 -0.507861 1.395947 13 1 0 2.578648 -1.060371 0.164680 14 1 0 1.168483 0.677696 -1.334323 15 6 0 1.598530 0.799714 -0.335933 16 1 0 1.813718 1.822166 -0.019934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077474 2.9887169 2.0027103 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8739834677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000956 0.001861 -0.000156 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.244404190463 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0115 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=5.25D-01 Max=6.76D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=1.01D-01 Max=6.75D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=2.38D-02 Max=2.85D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-03 Max=6.25D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-03 Max=6.93D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.81D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.40D-05 Max=3.93D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=8.78D-06 Max=5.54D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 51 RMS=1.22D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 12 RMS=1.65D-07 Max=1.27D-06 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=2.12D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=2.86D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 84.13 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008897272 -0.003879679 -0.010725240 2 6 0.008381989 -0.004007887 -0.007425374 3 1 -0.011132646 0.002959656 0.000476852 4 1 -0.011100157 0.002100992 -0.000183312 5 6 -0.008791795 -0.005527360 -0.004711047 6 1 0.012430367 0.018444629 0.016760413 7 1 0.006011964 -0.001260188 -0.000895059 8 6 0.006269574 0.028726067 -0.010659797 9 1 -0.000883873 -0.017084722 0.006943668 10 1 0.003015501 -0.003045677 -0.001959159 11 6 0.014290204 -0.008044997 0.013008995 12 1 -0.021636983 -0.010182791 -0.024550357 13 1 0.007759178 0.001711552 0.015411406 14 1 0.015956468 0.005513078 -0.022198068 15 6 -0.020997908 -0.002104930 0.020970361 16 1 -0.008469155 -0.004317743 0.009735718 ------------------------------------------------------------------- Cartesian Forces: Max 0.028726067 RMS 0.011777535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014137792 RMS 0.004434142 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08681 -0.00052 0.00207 0.00327 0.00443 Eigenvalues --- 0.00641 0.00814 0.00903 0.01021 0.01043 Eigenvalues --- 0.01185 0.01577 0.01692 0.01820 0.02360 Eigenvalues --- 0.02902 0.03492 0.03745 0.03863 0.03942 Eigenvalues --- 0.04222 0.04308 0.05047 0.05406 0.05918 Eigenvalues --- 0.10551 0.11109 0.11955 0.26541 0.30728 Eigenvalues --- 0.31289 0.32600 0.33221 0.34569 0.34978 Eigenvalues --- 0.35367 0.36835 0.37004 0.44715 0.53891 Eigenvalues --- 0.57183 0.664941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D15 D9 A25 1 0.43733 0.41040 -0.22166 0.18418 0.18326 D58 D12 A24 A15 D14 1 -0.17727 -0.16978 0.16472 0.15390 -0.14971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04258 0.13643 0.00320 -0.08681 2 R2 -0.00236 0.00003 0.02287 -0.00052 3 R3 0.02391 -0.12334 0.00260 0.00207 4 R4 -0.00250 -0.00240 -0.00200 0.00327 5 R5 0.02620 -0.11896 0.01298 0.00443 6 R6 0.00132 0.00209 0.00676 0.00641 7 R7 -0.02233 0.02485 0.00569 0.00814 8 R8 -0.36250 0.41040 -0.00378 0.00903 9 R9 -0.09853 0.09139 -0.01430 0.01021 10 R10 0.05333 -0.00024 -0.02041 0.01043 11 R11 -0.09264 0.06512 -0.01209 0.01185 12 R12 0.00462 0.00631 -0.00500 0.01577 13 R13 0.01411 0.02000 0.01131 0.01692 14 R14 -0.44165 0.43733 -0.00110 0.01820 15 R15 0.08210 0.04776 0.00187 0.02360 16 R16 -0.13069 0.10183 0.00555 0.02902 17 R17 -0.01133 0.00290 -0.00645 0.03492 18 R18 -0.01055 -0.00536 -0.00084 0.03745 19 R19 0.05425 -0.11602 0.00508 0.03863 20 R20 0.01178 -0.00264 0.00525 0.03942 21 R21 0.00300 0.00575 -0.00709 0.04222 22 A1 0.00565 -0.03869 0.00968 0.04308 23 A2 -0.00345 -0.00862 0.00631 0.05047 24 A3 0.00013 0.04232 -0.00074 0.05406 25 A4 0.00686 -0.03536 -0.00960 0.05918 26 A5 -0.00203 -0.01014 -0.00219 0.10551 27 A6 -0.00454 0.04197 -0.00047 0.11109 28 A7 -0.00926 0.01113 -0.00200 0.11955 29 A8 -0.03103 0.04788 -0.00155 0.26541 30 A9 -0.03723 0.06656 0.00216 0.30728 31 A10 0.02515 -0.05083 0.00332 0.31289 32 A11 0.07197 -0.01611 -0.00082 0.32600 33 A12 0.11594 -0.14141 0.00314 0.33221 34 A13 -0.14963 0.14045 0.00480 0.34569 35 A14 -0.09407 0.12966 0.00047 0.34978 36 A15 -0.11438 0.15390 0.00162 0.35367 37 A16 -0.09712 0.13306 0.00436 0.36835 38 A17 -0.00525 -0.00658 0.00343 0.37004 39 A18 -0.00579 0.00459 0.00575 0.44715 40 A19 0.02286 0.01884 -0.00184 0.53891 41 A20 -0.01015 0.02393 0.00150 0.57183 42 A21 -0.00183 -0.02895 -0.00861 0.66494 43 A22 0.03901 0.05029 0.000001000.00000 44 A23 0.13089 -0.14269 0.000001000.00000 45 A24 -0.15070 0.16472 0.000001000.00000 46 A25 -0.17974 0.18326 0.000001000.00000 47 A26 0.07755 -0.03389 0.000001000.00000 48 A27 0.03391 -0.02915 0.000001000.00000 49 A28 0.03279 -0.05376 0.000001000.00000 50 A29 0.04953 -0.05475 0.000001000.00000 51 A30 0.00608 -0.01514 0.000001000.00000 52 A31 -0.01150 0.01659 0.000001000.00000 53 A32 -0.00272 0.00524 0.000001000.00000 54 A33 0.00941 0.01175 0.000001000.00000 55 A34 0.12920 -0.04698 0.000001000.00000 56 A35 0.01194 -0.03849 0.000001000.00000 57 A36 0.06836 -0.02504 0.000001000.00000 58 A37 -0.01315 -0.02679 0.000001000.00000 59 A38 0.03147 0.01765 0.000001000.00000 60 A39 -0.04128 0.00649 0.000001000.00000 61 A40 0.01253 -0.02544 0.000001000.00000 62 D1 -0.00416 -0.02142 0.000001000.00000 63 D2 -0.00027 -0.06974 0.000001000.00000 64 D3 -0.02842 0.02799 0.000001000.00000 65 D4 -0.02453 -0.02033 0.000001000.00000 66 D5 0.05086 0.03563 0.000001000.00000 67 D6 -0.12872 0.13042 0.000001000.00000 68 D7 -0.01693 0.01694 0.000001000.00000 69 D8 0.02649 0.08939 0.000001000.00000 70 D9 -0.15310 0.18418 0.000001000.00000 71 D10 -0.04131 0.07071 0.000001000.00000 72 D11 0.02650 -0.09783 0.000001000.00000 73 D12 0.22060 -0.16978 0.000001000.00000 74 D13 0.06581 -0.01637 0.000001000.00000 75 D14 0.03090 -0.14971 0.000001000.00000 76 D15 0.22500 -0.22166 0.000001000.00000 77 D16 0.07021 -0.06825 0.000001000.00000 78 D17 0.05526 -0.01660 0.000001000.00000 79 D18 0.01639 -0.00460 0.000001000.00000 80 D19 -0.13079 0.08404 0.000001000.00000 81 D20 -0.16966 0.09604 0.000001000.00000 82 D21 0.02267 0.00898 0.000001000.00000 83 D22 0.02814 -0.00384 0.000001000.00000 84 D23 0.04047 -0.01747 0.000001000.00000 85 D24 -0.00771 0.00683 0.000001000.00000 86 D25 -0.00224 -0.00599 0.000001000.00000 87 D26 0.01010 -0.01962 0.000001000.00000 88 D27 0.04983 -0.00922 0.000001000.00000 89 D28 0.05530 -0.02204 0.000001000.00000 90 D29 0.06763 -0.03567 0.000001000.00000 91 D30 -0.05740 0.06415 0.000001000.00000 92 D31 -0.04755 0.05359 0.000001000.00000 93 D32 0.13910 -0.00700 0.000001000.00000 94 D33 0.14896 -0.01756 0.000001000.00000 95 D34 -0.02514 -0.01215 0.000001000.00000 96 D35 0.03595 -0.00511 0.000001000.00000 97 D36 0.01416 -0.00910 0.000001000.00000 98 D37 -0.01592 0.02287 0.000001000.00000 99 D38 0.04518 0.02992 0.000001000.00000 100 D39 0.02339 0.02593 0.000001000.00000 101 D40 -0.07998 0.00274 0.000001000.00000 102 D41 -0.01889 0.00979 0.000001000.00000 103 D42 -0.04068 0.00579 0.000001000.00000 104 D43 -0.07619 -0.00892 0.000001000.00000 105 D44 -0.03294 0.01419 0.000001000.00000 106 D45 0.05633 -0.07218 0.000001000.00000 107 D46 -0.10850 -0.02782 0.000001000.00000 108 D47 0.06434 -0.11007 0.000001000.00000 109 D48 0.09435 -0.07438 0.000001000.00000 110 D49 -0.07903 -0.05093 0.000001000.00000 111 D50 0.09381 -0.13318 0.000001000.00000 112 D51 -0.05958 0.00502 0.000001000.00000 113 D52 -0.05103 0.02593 0.000001000.00000 114 D53 -0.22441 0.04938 0.000001000.00000 115 D54 -0.05157 -0.03287 0.000001000.00000 116 D55 0.11659 -0.13938 0.000001000.00000 117 D56 0.12514 -0.11847 0.000001000.00000 118 D57 -0.04823 -0.09502 0.000001000.00000 119 D58 0.12461 -0.17727 0.000001000.00000 RFO step: Lambda0=1.174741898D-04 Lambda=-4.13116272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05662762 RMS(Int)= 0.00255253 Iteration 2 RMS(Cart)= 0.00242548 RMS(Int)= 0.00087388 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00087387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60592 -0.00204 0.00000 0.00664 0.00680 2.61272 R2 2.08512 0.00241 0.00000 0.00500 0.00500 2.09012 R3 2.65079 -0.00880 0.00000 -0.01788 -0.01790 2.63289 R4 2.08625 0.00244 0.00000 0.00572 0.00572 2.09198 R5 2.64531 -0.00795 0.00000 -0.01837 -0.01820 2.62711 R6 2.07963 0.00072 0.00000 0.00429 0.00429 2.08391 R7 2.05107 0.00027 0.00000 0.00266 0.00280 2.05387 R8 4.26330 0.00052 0.00000 -0.06362 -0.06414 4.19916 R9 4.33630 0.00078 0.00000 0.01296 0.01313 4.34942 R10 5.28132 0.01073 0.00000 0.11205 0.11108 5.39240 R11 4.58560 -0.00561 0.00000 -0.03978 -0.03892 4.54668 R12 2.06102 0.00231 0.00000 0.00581 0.00581 2.06682 R13 2.05302 0.00251 0.00000 0.00399 0.00391 2.05693 R14 4.78925 -0.01109 0.00000 -0.16172 -0.16252 4.62674 R15 3.71914 0.00407 0.00000 0.02734 0.02783 3.74697 R16 4.28265 -0.00541 0.00000 -0.06512 -0.06491 4.21774 R17 2.06194 0.00006 0.00000 0.00040 0.00109 2.06304 R18 2.08552 0.00166 0.00000 0.00240 0.00215 2.08767 R19 2.60932 -0.00722 0.00000 -0.00743 -0.00726 2.60206 R20 2.06717 0.00309 0.00000 0.00601 0.00668 2.07385 R21 2.06281 0.00221 0.00000 0.00257 0.00257 2.06537 A1 2.03695 -0.00079 0.00000 -0.00788 -0.00742 2.02953 A2 2.22178 0.00167 0.00000 0.00697 0.00549 2.22727 A3 2.01867 -0.00111 0.00000 -0.00224 -0.00161 2.01705 A4 2.02808 -0.00108 0.00000 -0.00997 -0.00938 2.01870 A5 2.21648 0.00251 0.00000 0.01669 0.01536 2.23184 A6 2.03557 -0.00156 0.00000 -0.00881 -0.00841 2.02716 A7 2.03653 -0.00192 0.00000 -0.00761 -0.00579 2.03074 A8 2.15929 0.00053 0.00000 0.01328 0.01393 2.17322 A9 2.12311 -0.00552 0.00000 -0.06947 -0.07021 2.05290 A10 2.08329 0.00104 0.00000 -0.01114 -0.01536 2.06793 A11 1.31343 0.00907 0.00000 0.07765 0.07975 1.39318 A12 1.36469 0.00012 0.00000 0.03477 0.03519 1.39988 A13 2.22757 -0.00143 0.00000 -0.00073 -0.00125 2.22632 A14 1.47443 0.00061 0.00000 -0.04341 -0.04436 1.43007 A15 0.91428 0.00141 0.00000 -0.02353 -0.02343 0.89085 A16 1.55844 -0.00037 0.00000 -0.04520 -0.04598 1.51247 A17 0.71228 -0.00106 0.00000 -0.01233 -0.01261 0.69967 A18 2.06989 -0.00031 0.00000 -0.00825 -0.00867 2.06122 A19 2.11634 0.00050 0.00000 0.01942 0.01934 2.13568 A20 1.94097 -0.00142 0.00000 -0.01079 -0.01243 1.92855 A21 2.09342 0.00021 0.00000 -0.00455 -0.00716 2.08627 A22 1.59412 0.00331 0.00000 0.03991 0.04117 1.63529 A23 1.10622 0.00227 0.00000 0.03950 0.03956 1.14578 A24 1.92424 -0.00114 0.00000 -0.01801 -0.01899 1.90524 A25 1.59246 -0.00399 0.00000 -0.05703 -0.05704 1.53542 A26 1.36740 0.00615 0.00000 0.05700 0.05744 1.42484 A27 1.71055 -0.00402 0.00000 -0.03611 -0.03630 1.67425 A28 1.68108 0.00103 0.00000 0.01663 0.01582 1.69690 A29 1.46494 0.00032 0.00000 0.00125 0.00029 1.46522 A30 2.01025 -0.00148 0.00000 -0.00616 -0.00557 2.00468 A31 2.16854 0.00173 0.00000 0.00964 0.00786 2.17640 A32 2.10305 -0.00042 0.00000 -0.00560 -0.00525 2.09780 A33 1.85387 -0.00006 0.00000 0.00810 0.00764 1.86152 A34 1.37369 0.00652 0.00000 0.07289 0.07292 1.44661 A35 1.45423 -0.00228 0.00000 -0.02261 -0.02241 1.43182 A36 2.25798 0.00151 0.00000 0.01515 0.01389 2.27187 A37 1.37730 -0.00201 0.00000 -0.00657 -0.00555 1.37174 A38 2.08335 0.00101 0.00000 -0.00583 -0.00681 2.07654 A39 2.16638 -0.00025 0.00000 0.00906 0.00850 2.17488 A40 2.03330 -0.00069 0.00000 -0.00215 -0.00248 2.03082 D1 0.04262 0.00064 0.00000 0.01339 0.01280 0.05542 D2 3.09679 -0.00141 0.00000 -0.01696 -0.01750 3.07929 D3 -2.97778 0.00311 0.00000 0.04656 0.04552 -2.93226 D4 0.07638 0.00106 0.00000 0.01621 0.01522 0.09161 D5 1.90918 0.00827 0.00000 0.13064 0.13108 2.04026 D6 -1.33013 0.00418 0.00000 0.06456 0.06488 -1.26525 D7 0.36326 0.00059 0.00000 0.07034 0.06951 0.43277 D8 -1.11231 0.01070 0.00000 0.16386 0.16396 -0.94836 D9 1.93156 0.00661 0.00000 0.09777 0.09775 2.02931 D10 -2.65824 0.00302 0.00000 0.10355 0.10239 -2.55585 D11 -1.81947 -0.00628 0.00000 -0.12466 -0.12513 -1.94460 D12 1.23178 -0.00114 0.00000 -0.04064 -0.04169 1.19008 D13 -0.00626 -0.00322 0.00000 -0.08594 -0.08624 -0.09250 D14 1.23437 -0.00832 0.00000 -0.15516 -0.15559 1.07878 D15 -1.99757 -0.00318 0.00000 -0.07115 -0.07215 -2.06973 D16 3.04758 -0.00526 0.00000 -0.11645 -0.11670 2.93088 D17 2.16329 -0.00662 0.00000 -0.07030 -0.07093 2.09236 D18 2.49326 -0.00534 0.00000 -0.04788 -0.04783 2.44543 D19 -1.07849 -0.01097 0.00000 -0.13782 -0.13788 -1.21638 D20 -0.74852 -0.00970 0.00000 -0.11540 -0.11478 -0.86331 D21 1.13488 0.00015 0.00000 -0.05002 -0.04947 1.08541 D22 3.12776 -0.00034 0.00000 -0.04693 -0.04698 3.08078 D23 -1.02464 -0.00141 0.00000 -0.05671 -0.05677 -1.08140 D24 -0.82925 -0.00282 0.00000 -0.08645 -0.08417 -0.91341 D25 1.16363 -0.00330 0.00000 -0.08336 -0.08167 1.08196 D26 -2.98877 -0.00437 0.00000 -0.09314 -0.09146 -3.08023 D27 -3.01026 0.00005 0.00000 -0.02358 -0.02394 -3.03420 D28 -1.01738 -0.00043 0.00000 -0.02049 -0.02144 -1.03882 D29 1.11340 -0.00150 0.00000 -0.03027 -0.03123 1.08217 D30 -1.35303 0.00018 0.00000 -0.02294 -0.02397 -1.37700 D31 -1.74080 0.00076 0.00000 0.00027 0.00099 -1.73981 D32 1.69701 0.00536 0.00000 0.06203 0.06057 1.75758 D33 1.30924 0.00594 0.00000 0.08524 0.08553 1.39477 D34 -0.74741 0.00133 0.00000 0.07567 0.07487 -0.67253 D35 1.30446 0.00385 0.00000 0.08531 0.08565 1.39010 D36 -2.90557 0.00221 0.00000 0.07193 0.07171 -2.83387 D37 1.37329 0.00216 0.00000 0.08243 0.08125 1.45454 D38 -2.85804 0.00468 0.00000 0.09207 0.09203 -2.76601 D39 -0.78488 0.00304 0.00000 0.07868 0.07809 -0.70679 D40 -2.76057 -0.00020 0.00000 0.04205 0.04138 -2.71920 D41 -0.70871 0.00232 0.00000 0.05169 0.05215 -0.65656 D42 1.36444 0.00068 0.00000 0.03831 0.03821 1.40266 D43 0.48014 0.00039 0.00000 0.05991 0.05966 0.53980 D44 -1.70779 0.00194 0.00000 0.04830 0.04820 -1.65960 D45 0.87792 0.00187 0.00000 0.02672 0.02724 0.90517 D46 -0.62248 -0.00602 0.00000 -0.06185 -0.06105 -0.68353 D47 2.49955 -0.00110 0.00000 0.00701 0.00721 2.50677 D48 1.10122 0.00059 0.00000 -0.01014 -0.01078 1.09044 D49 -0.19152 -0.00638 0.00000 -0.06619 -0.06606 -0.25758 D50 2.93051 -0.00147 0.00000 0.00266 0.00221 2.93272 D51 -0.52157 -0.00625 0.00000 -0.05335 -0.05340 -0.57497 D52 -0.72922 -0.00717 0.00000 -0.08587 -0.08642 -0.81564 D53 -2.02197 -0.01414 0.00000 -0.14192 -0.14170 -2.16367 D54 1.10006 -0.00922 0.00000 -0.07306 -0.07343 1.02663 D55 2.67861 -0.00235 0.00000 -0.00708 -0.00720 2.67141 D56 2.47096 -0.00327 0.00000 -0.03959 -0.04022 2.43074 D57 1.17821 -0.01024 0.00000 -0.09564 -0.09549 1.08272 D58 -1.98294 -0.00532 0.00000 -0.02679 -0.02723 -2.01017 Item Value Threshold Converged? Maximum Force 0.014138 0.000450 NO RMS Force 0.004434 0.000300 NO Maximum Displacement 0.228470 0.001800 NO RMS Displacement 0.057190 0.001200 NO Predicted change in Energy=-2.610979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153059 0.698851 1.331026 2 6 0 -0.186192 -0.640620 1.283264 3 1 0 0.013644 1.204988 2.304537 4 1 0 -0.616217 -1.059725 2.213282 5 6 0 0.489266 1.529462 0.264143 6 1 0 -0.185463 2.381003 0.075206 7 1 0 1.426564 1.479319 -0.283788 8 6 0 -0.172701 -1.485653 0.179444 9 1 0 -1.131266 -1.842554 -0.207841 10 1 0 0.750820 -1.793078 -0.307775 11 6 0 -0.278207 0.983245 -1.748406 12 1 0 -1.236833 1.139208 -1.249861 13 1 0 0.124457 1.870677 -2.268779 14 1 0 1.388778 -0.325509 -1.478582 15 6 0 0.361902 -0.231287 -1.854088 16 1 0 -0.063764 -1.117983 -2.330654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382590 0.000000 3 H 1.106044 2.118774 0.000000 4 H 2.112522 1.107026 2.352441 0.000000 5 C 1.393266 2.490805 2.120072 3.424198 0.000000 6 H 2.126340 3.254169 2.528354 4.073762 1.102760 7 H 2.199676 3.090433 2.961592 4.105491 1.086863 8 C 2.490847 1.390209 3.433699 2.124763 3.088089 9 H 3.236718 2.135698 4.112223 2.596139 3.770861 10 H 3.041825 2.176593 4.044255 2.960123 3.381534 11 C 3.122463 3.440411 4.069483 4.470230 2.222099 12 H 2.964236 3.269306 3.768523 4.148956 2.328932 13 H 3.785841 4.361207 4.622839 5.405990 2.581706 14 H 3.235772 3.194937 4.306438 4.264850 2.699469 15 C 3.324714 3.211065 4.413426 4.264567 2.757419 16 H 4.093385 3.647364 5.185284 4.577767 3.748037 6 7 8 9 10 6 H 0.000000 7 H 1.881633 0.000000 8 C 3.868082 3.400484 0.000000 9 H 4.337407 4.193221 1.093716 0.000000 10 H 4.294910 3.341524 1.088478 1.885387 0.000000 11 C 2.299541 2.301617 3.134197 3.329594 3.292762 12 H 2.098389 2.853534 3.172568 3.160358 3.665596 13 H 2.418832 2.405999 4.164979 4.428588 4.202495 14 H 3.495383 2.164801 2.556013 3.204190 1.982810 15 C 3.293303 2.554509 2.448364 2.745152 2.231934 16 H 4.248044 3.627218 2.539220 2.484129 2.282835 11 12 13 14 15 11 C 0.000000 12 H 1.091712 0.000000 13 H 1.104745 1.851040 0.000000 14 H 2.136465 3.015219 2.654459 0.000000 15 C 1.376952 2.190731 2.155597 1.097432 0.000000 16 H 2.190926 2.763895 2.995220 1.861161 1.092948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267232 -0.939823 -0.066521 2 6 0 -1.604609 0.389295 0.110049 3 1 0 -2.073137 -1.677025 0.107785 4 1 0 -2.636725 0.579204 0.462435 5 6 0 0.002666 -1.474641 -0.272726 6 1 0 0.376352 -2.162173 0.504280 7 1 0 0.569642 -1.377236 -1.194854 8 6 0 -0.772801 1.499808 0.023239 9 1 0 -0.553048 2.051873 0.941470 10 1 0 -0.334796 1.827603 -0.917765 11 6 0 1.743467 -0.313385 0.474814 12 1 0 1.251432 -0.495866 1.432122 13 1 0 2.507598 -1.060732 0.195464 14 1 0 1.225313 0.680482 -1.344039 15 6 0 1.552274 0.805951 -0.303986 16 1 0 1.744776 1.830635 0.023888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116316 3.1605699 2.0667045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4454634866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000842 0.002866 0.000433 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.218478744034 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0103 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.80D-01 Max=5.70D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=8.59D-02 Max=6.38D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.80D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=4.69D-03 Max=4.79D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=9.30D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.41D-04 Max=9.51D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.27D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=6.48D-06 Max=4.26D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 46 RMS=8.01D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 8 RMS=1.04D-07 Max=6.37D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=8.66D-08 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=1.69D-09 Max=7.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.97 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007091127 -0.004199776 -0.004369340 2 6 0.006858706 -0.002869955 -0.001426702 3 1 -0.010304271 0.001909351 -0.000987771 4 1 -0.010023266 0.002811211 -0.001768498 5 6 -0.008993901 -0.001540302 -0.009597610 6 1 0.013281646 0.013997629 0.014002047 7 1 0.005262424 -0.002135274 -0.000877753 8 6 0.005058863 0.024517854 -0.015128132 9 1 0.001407224 -0.015944605 0.007202160 10 1 0.002728215 -0.002671328 -0.000266789 11 6 0.011115332 -0.001833608 0.013649132 12 1 -0.018286741 -0.009145494 -0.020980733 13 1 0.006715551 0.001086489 0.013785432 14 1 0.010853067 0.004700924 -0.021544792 15 6 -0.015656184 -0.005903326 0.019761054 16 1 -0.007107793 -0.002779790 0.008548295 ------------------------------------------------------------------- Cartesian Forces: Max 0.024517854 RMS 0.010343418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012400179 RMS 0.003778706 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08360 0.00094 0.00259 0.00412 0.00633 Eigenvalues --- 0.00742 0.00872 0.00940 0.01104 0.01187 Eigenvalues --- 0.01350 0.01701 0.01862 0.01995 0.02411 Eigenvalues --- 0.02881 0.03381 0.03718 0.03866 0.03961 Eigenvalues --- 0.04226 0.04373 0.05077 0.05564 0.05746 Eigenvalues --- 0.10952 0.11526 0.12152 0.26241 0.30603 Eigenvalues --- 0.30966 0.32480 0.33142 0.34239 0.34811 Eigenvalues --- 0.35205 0.36477 0.36809 0.45548 0.56313 Eigenvalues --- 0.58370 0.668511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D15 D58 A25 1 0.43979 0.42853 -0.21478 -0.19064 0.18123 D9 D12 A24 A15 D55 1 0.17735 -0.16893 0.16120 0.15635 -0.14382 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04487 0.13514 0.00010 -0.08360 2 R2 -0.00328 0.00055 0.01812 0.00094 3 R3 0.02463 -0.12095 0.00051 0.00259 4 R4 -0.00353 -0.00159 0.00063 0.00412 5 R5 0.03128 -0.11600 0.01525 0.00633 6 R6 0.00066 0.00087 0.00635 0.00742 7 R7 -0.02084 0.01858 -0.00529 0.00872 8 R8 -0.35608 0.42853 -0.00995 0.00940 9 R9 -0.09781 0.10447 0.00517 0.01104 10 R10 0.04099 0.00690 0.02047 0.01187 11 R11 -0.08386 0.05714 -0.00917 0.01350 12 R12 0.00394 0.00571 0.00034 0.01701 13 R13 0.01265 0.01673 -0.00168 0.01862 14 R14 -0.42724 0.43979 -0.01323 0.01995 15 R15 0.08439 0.04929 0.00397 0.02411 16 R16 -0.11691 0.10412 0.00379 0.02881 17 R17 -0.01023 0.00168 0.00927 0.03381 18 R18 -0.01256 -0.00516 -0.00121 0.03718 19 R19 0.05722 -0.11835 0.00522 0.03866 20 R20 0.00862 -0.00354 -0.00104 0.03961 21 R21 0.00267 0.00413 -0.00339 0.04226 22 A1 0.00697 -0.03777 0.00527 0.04373 23 A2 -0.00454 -0.00195 0.00484 0.05077 24 A3 0.00106 0.03429 0.00033 0.05564 25 A4 0.00619 -0.03534 -0.00285 0.05746 26 A5 0.00054 -0.00416 -0.00128 0.10952 27 A6 -0.00590 0.03540 -0.00018 0.11526 28 A7 -0.00870 0.00905 0.00118 0.12152 29 A8 -0.03158 0.04699 -0.00097 0.26241 30 A9 -0.03089 0.05692 0.00077 0.30603 31 A10 0.01506 -0.04066 0.00169 0.30966 32 A11 0.07070 -0.01426 -0.00058 0.32480 33 A12 0.11453 -0.14358 0.00132 0.33142 34 A13 -0.14951 0.12579 0.00241 0.34239 35 A14 -0.09336 0.14328 0.00022 0.34811 36 A15 -0.11169 0.15635 0.00071 0.35205 37 A16 -0.09276 0.13492 0.00184 0.36477 38 A17 -0.00568 -0.00740 0.00197 0.36809 39 A18 -0.00961 0.00756 0.00128 0.45548 40 A19 0.02096 0.01712 -0.00118 0.56313 41 A20 -0.01017 0.02113 0.00101 0.58370 42 A21 -0.01021 -0.02518 -0.00426 0.66851 43 A22 0.04046 0.04085 0.000001000.00000 44 A23 0.12911 -0.14131 0.000001000.00000 45 A24 -0.15285 0.16120 0.000001000.00000 46 A25 -0.17488 0.18123 0.000001000.00000 47 A26 0.07435 -0.03772 0.000001000.00000 48 A27 0.03789 -0.03840 0.000001000.00000 49 A28 0.03466 -0.04863 0.000001000.00000 50 A29 0.05111 -0.04426 0.000001000.00000 51 A30 0.00529 -0.01773 0.000001000.00000 52 A31 -0.01649 0.01855 0.000001000.00000 53 A32 -0.00353 0.01166 0.000001000.00000 54 A33 0.01050 0.00546 0.000001000.00000 55 A34 0.12141 -0.04936 0.000001000.00000 56 A35 0.01750 -0.04208 0.000001000.00000 57 A36 0.06901 -0.02818 0.000001000.00000 58 A37 -0.00851 -0.03394 0.000001000.00000 59 A38 0.02621 0.02264 0.000001000.00000 60 A39 -0.04323 0.00700 0.000001000.00000 61 A40 0.01022 -0.02589 0.000001000.00000 62 D1 -0.00624 -0.01799 0.000001000.00000 63 D2 0.00232 -0.05959 0.000001000.00000 64 D3 -0.03509 0.02398 0.000001000.00000 65 D4 -0.02654 -0.01762 0.000001000.00000 66 D5 0.03854 0.02355 0.000001000.00000 67 D6 -0.14148 0.13023 0.000001000.00000 68 D7 -0.02855 0.00704 0.000001000.00000 69 D8 0.00941 0.07067 0.000001000.00000 70 D9 -0.17061 0.17735 0.000001000.00000 71 D10 -0.05768 0.05415 0.000001000.00000 72 D11 0.04063 -0.08378 0.000001000.00000 73 D12 0.23323 -0.16893 0.000001000.00000 74 D13 0.07953 -0.01430 0.000001000.00000 75 D14 0.04992 -0.12963 0.000001000.00000 76 D15 0.24252 -0.21478 0.000001000.00000 77 D16 0.08881 -0.06015 0.000001000.00000 78 D17 0.06508 -0.02951 0.000001000.00000 79 D18 0.02746 -0.02474 0.000001000.00000 80 D19 -0.12066 0.08378 0.000001000.00000 81 D20 -0.15827 0.08855 0.000001000.00000 82 D21 0.03273 0.00936 0.000001000.00000 83 D22 0.03728 -0.00598 0.000001000.00000 84 D23 0.04862 -0.01186 0.000001000.00000 85 D24 0.00896 0.00381 0.000001000.00000 86 D25 0.01351 -0.01153 0.000001000.00000 87 D26 0.02485 -0.01741 0.000001000.00000 88 D27 0.05128 -0.00285 0.000001000.00000 89 D28 0.05583 -0.01819 0.000001000.00000 90 D29 0.06718 -0.02407 0.000001000.00000 91 D30 -0.06222 0.06972 0.000001000.00000 92 D31 -0.05312 0.05986 0.000001000.00000 93 D32 0.13305 -0.01648 0.000001000.00000 94 D33 0.14215 -0.02635 0.000001000.00000 95 D34 -0.03484 -0.01744 0.000001000.00000 96 D35 0.02581 -0.00715 0.000001000.00000 97 D36 0.00530 -0.01371 0.000001000.00000 98 D37 -0.02922 0.01709 0.000001000.00000 99 D38 0.03143 0.02738 0.000001000.00000 100 D39 0.01092 0.02082 0.000001000.00000 101 D40 -0.08558 -0.00335 0.000001000.00000 102 D41 -0.02493 0.00694 0.000001000.00000 103 D42 -0.04544 0.00038 0.000001000.00000 104 D43 -0.08107 -0.01970 0.000001000.00000 105 D44 -0.03985 0.01150 0.000001000.00000 106 D45 0.05761 -0.07119 0.000001000.00000 107 D46 -0.10014 -0.02280 0.000001000.00000 108 D47 0.07309 -0.11801 0.000001000.00000 109 D48 0.09571 -0.06548 0.000001000.00000 110 D49 -0.07182 -0.04451 0.000001000.00000 111 D50 0.10141 -0.13973 0.000001000.00000 112 D51 -0.05559 0.00681 0.000001000.00000 113 D52 -0.04580 0.03424 0.000001000.00000 114 D53 -0.21333 0.05521 0.000001000.00000 115 D54 -0.04011 -0.04000 0.000001000.00000 116 D55 0.12298 -0.14382 0.000001000.00000 117 D56 0.13277 -0.11640 0.000001000.00000 118 D57 -0.03476 -0.09543 0.000001000.00000 119 D58 0.13847 -0.19064 0.000001000.00000 RFO step: Lambda0=1.264581875D-07 Lambda=-3.56743280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.04929802 RMS(Int)= 0.00203971 Iteration 2 RMS(Cart)= 0.00185457 RMS(Int)= 0.00072234 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00072234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61272 -0.00197 0.00000 0.00392 0.00397 2.61669 R2 2.09012 0.00130 0.00000 0.00404 0.00404 2.09416 R3 2.63289 -0.00370 0.00000 -0.01282 -0.01296 2.61993 R4 2.09198 0.00134 0.00000 0.00464 0.00464 2.09662 R5 2.62711 -0.00316 0.00000 -0.01270 -0.01252 2.61460 R6 2.08391 0.00028 0.00000 0.00140 0.00140 2.08531 R7 2.05387 0.00026 0.00000 0.00379 0.00397 2.05785 R8 4.19916 -0.00084 0.00000 -0.03899 -0.03905 4.16010 R9 4.34942 0.00062 0.00000 0.00568 0.00608 4.35550 R10 5.39240 0.00897 0.00000 0.12305 0.12174 5.51414 R11 4.54668 -0.00521 0.00000 -0.08001 -0.07959 4.46709 R12 2.06682 0.00142 0.00000 0.00584 0.00584 2.07266 R13 2.05693 0.00155 0.00000 0.00353 0.00335 2.06027 R14 4.62674 -0.01014 0.00000 -0.13796 -0.13828 4.48846 R15 3.74697 0.00397 0.00000 0.06709 0.06725 3.81422 R16 4.21774 -0.00455 0.00000 -0.05137 -0.05121 4.16653 R17 2.06304 -0.00007 0.00000 -0.00013 0.00086 2.06390 R18 2.08767 0.00094 0.00000 0.00089 0.00095 2.08862 R19 2.60206 -0.00302 0.00000 -0.00769 -0.00760 2.59446 R20 2.07385 0.00164 0.00000 0.00434 0.00497 2.07882 R21 2.06537 0.00130 0.00000 0.00272 0.00272 2.06810 A1 2.02953 -0.00074 0.00000 -0.00881 -0.00860 2.02093 A2 2.22727 0.00107 0.00000 0.00658 0.00574 2.23301 A3 2.01705 -0.00057 0.00000 -0.00148 -0.00118 2.01588 A4 2.01870 -0.00094 0.00000 -0.00979 -0.00961 2.00908 A5 2.23184 0.00176 0.00000 0.01502 0.01442 2.24626 A6 2.02716 -0.00099 0.00000 -0.00830 -0.00828 2.01889 A7 2.03074 -0.00095 0.00000 -0.00404 -0.00237 2.02838 A8 2.17322 0.00046 0.00000 0.00911 0.00900 2.18222 A9 2.05290 -0.00470 0.00000 -0.06107 -0.06136 1.99154 A10 2.06793 -0.00003 0.00000 -0.01259 -0.01536 2.05257 A11 1.39318 0.00732 0.00000 0.08281 0.08415 1.47733 A12 1.39988 0.00066 0.00000 0.01997 0.02020 1.42008 A13 2.22632 -0.00090 0.00000 0.00256 0.00227 2.22859 A14 1.43007 -0.00050 0.00000 -0.02805 -0.02886 1.40121 A15 0.89085 0.00067 0.00000 -0.00374 -0.00350 0.88736 A16 1.51247 -0.00103 0.00000 -0.02800 -0.02890 1.48357 A17 0.69967 -0.00101 0.00000 -0.01384 -0.01440 0.68526 A18 2.06122 -0.00052 0.00000 -0.01213 -0.01268 2.04855 A19 2.13568 0.00092 0.00000 0.02474 0.02478 2.16045 A20 1.92855 -0.00119 0.00000 -0.01314 -0.01431 1.91424 A21 2.08627 -0.00037 0.00000 -0.01209 -0.01480 2.07147 A22 1.63529 0.00318 0.00000 0.05007 0.05147 1.68676 A23 1.14578 0.00218 0.00000 0.03508 0.03505 1.18083 A24 1.90524 -0.00136 0.00000 -0.02121 -0.02225 1.88299 A25 1.53542 -0.00358 0.00000 -0.04984 -0.04968 1.48574 A26 1.42484 0.00532 0.00000 0.07229 0.07272 1.49756 A27 1.67425 -0.00355 0.00000 -0.05030 -0.05054 1.62371 A28 1.69690 0.00094 0.00000 0.01416 0.01367 1.71057 A29 1.46522 0.00029 0.00000 0.00301 0.00233 1.46755 A30 2.00468 -0.00091 0.00000 -0.00484 -0.00368 2.00100 A31 2.17640 0.00089 0.00000 0.00525 0.00309 2.17949 A32 2.09780 -0.00026 0.00000 -0.00420 -0.00406 2.09374 A33 1.86152 0.00015 0.00000 0.01054 0.01030 1.87182 A34 1.44661 0.00573 0.00000 0.07879 0.07876 1.52537 A35 1.43182 -0.00201 0.00000 -0.02888 -0.02874 1.40308 A36 2.27187 0.00130 0.00000 0.01867 0.01812 2.29000 A37 1.37174 -0.00160 0.00000 -0.01864 -0.01801 1.35373 A38 2.07654 0.00036 0.00000 -0.00581 -0.00723 2.06930 A39 2.17488 -0.00003 0.00000 0.00641 0.00594 2.18081 A40 2.03082 -0.00051 0.00000 -0.00336 -0.00342 2.02740 D1 0.05542 0.00064 0.00000 0.01051 0.01016 0.06558 D2 3.07929 -0.00127 0.00000 -0.02306 -0.02327 3.05601 D3 -2.93226 0.00272 0.00000 0.04127 0.04055 -2.89171 D4 0.09161 0.00081 0.00000 0.00771 0.00712 0.09873 D5 2.04026 0.00755 0.00000 0.11744 0.11787 2.15813 D6 -1.26525 0.00379 0.00000 0.06199 0.06217 -1.20309 D7 0.43277 0.00140 0.00000 0.04835 0.04799 0.48076 D8 -0.94836 0.00963 0.00000 0.14858 0.14875 -0.79960 D9 2.02931 0.00587 0.00000 0.09313 0.09305 2.12236 D10 -2.55585 0.00348 0.00000 0.07948 0.07886 -2.47698 D11 -1.94460 -0.00616 0.00000 -0.11051 -0.11110 -2.05569 D12 1.19008 -0.00110 0.00000 -0.02298 -0.02379 1.16629 D13 -0.09250 -0.00325 0.00000 -0.06288 -0.06294 -0.15544 D14 1.07878 -0.00808 0.00000 -0.14429 -0.14475 0.93404 D15 -2.06973 -0.00301 0.00000 -0.05676 -0.05744 -2.12717 D16 2.93088 -0.00516 0.00000 -0.09666 -0.09659 2.83429 D17 2.09236 -0.00541 0.00000 -0.06683 -0.06706 2.02531 D18 2.44543 -0.00424 0.00000 -0.04657 -0.04676 2.39867 D19 -1.21638 -0.00932 0.00000 -0.12258 -0.12230 -1.33867 D20 -0.86331 -0.00814 0.00000 -0.10232 -0.10200 -0.96531 D21 1.08541 -0.00041 0.00000 -0.02564 -0.02506 1.06035 D22 3.08078 -0.00067 0.00000 -0.02135 -0.02183 3.05896 D23 -1.08140 -0.00151 0.00000 -0.03353 -0.03392 -1.11532 D24 -0.91341 -0.00275 0.00000 -0.05940 -0.05728 -0.97069 D25 1.08196 -0.00302 0.00000 -0.05511 -0.05405 1.02792 D26 -3.08023 -0.00385 0.00000 -0.06729 -0.06614 3.13682 D27 -3.03420 -0.00022 0.00000 -0.01381 -0.01360 -3.04780 D28 -1.03882 -0.00049 0.00000 -0.00953 -0.01037 -1.04919 D29 1.08217 -0.00132 0.00000 -0.02170 -0.02246 1.05971 D30 -1.37700 -0.00048 0.00000 -0.01682 -0.01786 -1.39487 D31 -1.73981 0.00057 0.00000 0.00507 0.00524 -1.73457 D32 1.75758 0.00465 0.00000 0.07193 0.07053 1.82810 D33 1.39477 0.00570 0.00000 0.09382 0.09363 1.48840 D34 -0.67253 0.00198 0.00000 0.05683 0.05598 -0.61656 D35 1.39010 0.00393 0.00000 0.07244 0.07282 1.46293 D36 -2.83387 0.00255 0.00000 0.05749 0.05715 -2.77672 D37 1.45454 0.00256 0.00000 0.06334 0.06214 1.51668 D38 -2.76601 0.00451 0.00000 0.07895 0.07899 -2.68702 D39 -0.70679 0.00313 0.00000 0.06401 0.06332 -0.64347 D40 -2.71920 0.00017 0.00000 0.01855 0.01801 -2.70118 D41 -0.65656 0.00211 0.00000 0.03415 0.03486 -0.62170 D42 1.40266 0.00073 0.00000 0.01921 0.01919 1.42185 D43 0.53980 0.00086 0.00000 0.03227 0.03203 0.57183 D44 -1.65960 0.00186 0.00000 0.03349 0.03371 -1.62589 D45 0.90517 0.00176 0.00000 0.02032 0.02072 0.92589 D46 -0.68353 -0.00523 0.00000 -0.07709 -0.07650 -0.76003 D47 2.50677 -0.00067 0.00000 -0.00654 -0.00634 2.50043 D48 1.09044 0.00041 0.00000 -0.00455 -0.00469 1.08576 D49 -0.25758 -0.00552 0.00000 -0.08066 -0.08043 -0.33801 D50 2.93272 -0.00096 0.00000 -0.01011 -0.01026 2.92245 D51 -0.57497 -0.00542 0.00000 -0.07775 -0.07793 -0.65290 D52 -0.81564 -0.00647 0.00000 -0.09905 -0.09941 -0.91506 D53 -2.16367 -0.01240 0.00000 -0.17516 -0.17515 -2.33882 D54 1.02663 -0.00785 0.00000 -0.10461 -0.10499 0.92164 D55 2.67141 -0.00192 0.00000 -0.03143 -0.03148 2.63994 D56 2.43074 -0.00298 0.00000 -0.05273 -0.05296 2.37778 D57 1.08272 -0.00891 0.00000 -0.12883 -0.12870 0.95402 D58 -2.01017 -0.00435 0.00000 -0.05828 -0.05854 -2.06871 Item Value Threshold Converged? Maximum Force 0.012400 0.000450 NO RMS Force 0.003779 0.000300 NO Maximum Displacement 0.199841 0.001800 NO RMS Displacement 0.049645 0.001200 NO Predicted change in Energy=-2.295748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147381 0.712881 1.302851 2 6 0 -0.191133 -0.628312 1.239746 3 1 0 -0.059933 1.217617 2.267386 4 1 0 -0.693066 -1.030287 2.143865 5 6 0 0.523085 1.547164 0.261242 6 1 0 -0.079712 2.461741 0.127473 7 1 0 1.457558 1.473214 -0.292957 8 6 0 -0.136293 -1.484227 0.154062 9 1 0 -1.081027 -1.920827 -0.192122 10 1 0 0.791944 -1.800102 -0.322640 11 6 0 -0.298894 0.966910 -1.696807 12 1 0 -1.279429 1.117413 -1.239939 13 1 0 0.116423 1.858426 -2.201073 14 1 0 1.397078 -0.313917 -1.546975 15 6 0 0.333022 -0.245939 -1.817720 16 1 0 -0.109156 -1.141411 -2.265266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384693 0.000000 3 H 1.108182 2.116770 0.000000 4 H 2.110045 1.109482 2.338629 0.000000 5 C 1.386409 2.490035 2.114976 3.415632 0.000000 6 H 2.119339 3.286031 2.475372 4.078762 1.103499 7 H 2.200289 3.079573 2.987217 4.102536 1.088965 8 C 2.495490 1.383585 3.431025 2.115508 3.104126 9 H 3.268080 2.124324 4.116023 2.529903 3.847815 10 H 3.061497 2.186454 4.067009 2.980188 3.408430 11 C 3.043294 3.343604 3.979295 4.346829 2.201432 12 H 2.943673 3.221922 3.714639 4.050501 2.384803 13 H 3.686559 4.256489 4.517618 5.280002 2.515006 14 H 3.276823 3.222898 4.360944 4.301649 2.738090 15 C 3.269826 3.125547 4.357121 4.166798 2.751986 16 H 4.029351 3.543318 5.110027 4.449015 3.743182 6 7 8 9 10 6 H 0.000000 7 H 1.875405 0.000000 8 C 3.946464 3.389195 0.000000 9 H 4.506848 4.239587 1.096807 0.000000 10 H 4.373293 3.340437 1.090251 1.881391 0.000000 11 C 2.368662 2.304834 3.075748 3.348855 3.276372 12 H 2.261936 2.917955 3.165206 3.219967 3.693767 13 H 2.413418 2.363882 4.096810 4.444381 4.167693 14 H 3.562157 2.184046 2.571843 3.249429 2.018397 15 C 3.359414 2.558314 2.375192 2.728984 2.204834 16 H 4.325364 3.630545 2.443647 2.418667 2.240458 11 12 13 14 15 11 C 0.000000 12 H 1.092167 0.000000 13 H 1.105248 1.849671 0.000000 14 H 2.130560 3.050683 2.605186 0.000000 15 C 1.372931 2.189191 2.149937 1.100063 0.000000 16 H 2.191840 2.742831 3.008991 1.862640 1.094390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240434 -0.940983 -0.056473 2 6 0 -1.560721 0.395019 0.116412 3 1 0 -2.043778 -1.664712 0.186265 4 1 0 -2.567361 0.586663 0.541735 5 6 0 0.007442 -1.493835 -0.299966 6 1 0 0.347202 -2.263819 0.413755 7 1 0 0.574753 -1.374896 -1.221844 8 6 0 -0.744388 1.504358 -0.015026 9 1 0 -0.584275 2.121256 0.877603 10 1 0 -0.317094 1.833814 -0.962404 11 6 0 1.685484 -0.311131 0.494822 12 1 0 1.229668 -0.471377 1.474302 13 1 0 2.434546 -1.070469 0.205192 14 1 0 1.295382 0.682926 -1.348804 15 6 0 1.511913 0.810401 -0.277822 16 1 0 1.675183 1.837630 0.062521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5221220 3.3134454 2.1191548 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8803033305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001138 0.002717 0.000716 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.195636735578 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.52D-01 Max=5.18D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.79D-02 Max=6.02D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.46D-02 Max=1.39D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-03 Max=3.63D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=7.43D-04 Max=4.92D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.10D-04 Max=6.19D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.40D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.71D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 42 RMS=5.76D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=6.54D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=8.49D-09 Max=5.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 74.86 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005138463 -0.002838121 -0.000316218 2 6 0.004697727 -0.002914887 0.001958012 3 1 -0.008959427 0.001098857 -0.001900615 4 1 -0.008539854 0.003063679 -0.002681208 5 6 -0.007571369 0.000354589 -0.010697689 6 1 0.012510356 0.009898198 0.010802254 7 1 0.004171847 -0.002775743 -0.000562803 8 6 0.004109512 0.019145335 -0.014897285 9 1 0.003115238 -0.013935084 0.006711589 10 1 0.002865651 -0.001810291 0.001553922 11 6 0.008134625 0.002580069 0.012580473 12 1 -0.014037703 -0.007732075 -0.017211702 13 1 0.005115779 0.000658663 0.011763295 14 1 0.006252850 0.003196621 -0.019035776 15 6 -0.011030039 -0.006817276 0.015220598 16 1 -0.005973657 -0.001172532 0.006713152 ------------------------------------------------------------------- Cartesian Forces: Max 0.019145335 RMS 0.008567153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010055589 RMS 0.003109000 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07716 0.00140 0.00282 0.00501 0.00798 Eigenvalues --- 0.00827 0.00874 0.01023 0.01140 0.01343 Eigenvalues --- 0.01509 0.01794 0.01907 0.02244 0.02594 Eigenvalues --- 0.02823 0.03102 0.03645 0.03855 0.04011 Eigenvalues --- 0.04246 0.04456 0.05057 0.05703 0.05853 Eigenvalues --- 0.11272 0.11910 0.12302 0.25884 0.30456 Eigenvalues --- 0.30818 0.32289 0.33107 0.33965 0.34633 Eigenvalues --- 0.35260 0.36122 0.36617 0.46500 0.58161 Eigenvalues --- 0.59366 0.673271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D15 D58 A25 1 0.44153 0.43678 -0.21158 -0.20309 0.17832 D9 D12 A24 A15 A14 1 0.17337 -0.17208 0.15773 0.15715 0.15366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04692 0.13025 -0.00036 -0.07716 2 R2 -0.00407 0.00105 0.01531 0.00140 3 R3 0.02469 -0.11557 0.00266 0.00282 4 R4 -0.00442 -0.00071 0.00051 0.00501 5 R5 0.03524 -0.11074 -0.00637 0.00798 6 R6 0.00037 0.00050 0.01188 0.00827 7 R7 -0.01987 0.01272 0.00695 0.00874 8 R8 -0.35209 0.44153 -0.01204 0.01023 9 R9 -0.09624 0.11479 0.00132 0.01140 10 R10 0.02462 0.01537 -0.01671 0.01343 11 R11 -0.06980 0.04783 -0.00590 0.01509 12 R12 0.00316 0.00475 0.00058 0.01794 13 R13 0.01118 0.01348 -0.00098 0.01907 14 R14 -0.41194 0.43678 -0.00859 0.02244 15 R15 0.07859 0.05018 -0.00769 0.02594 16 R16 -0.10537 0.10330 0.00181 0.02823 17 R17 -0.00910 0.00048 -0.00788 0.03102 18 R18 -0.01471 -0.00472 0.00107 0.03645 19 R19 0.05995 -0.11771 0.00103 0.03855 20 R20 0.00572 -0.00431 -0.00034 0.04011 21 R21 0.00229 0.00206 -0.00070 0.04246 22 A1 0.00852 -0.03784 0.00223 0.04456 23 A2 -0.00552 0.00543 0.00231 0.05057 24 A3 0.00186 0.02691 -0.00033 0.05703 25 A4 0.00579 -0.03565 0.00020 0.05853 26 A5 0.00297 0.00257 -0.00060 0.11272 27 A6 -0.00702 0.02871 -0.00008 0.11910 28 A7 -0.00872 0.00727 0.00053 0.12302 29 A8 -0.03125 0.04640 -0.00052 0.25884 30 A9 -0.02416 0.04543 0.00007 0.30456 31 A10 0.00662 -0.03147 0.00056 0.30818 32 A11 0.06540 -0.00925 -0.00008 0.32289 33 A12 0.11404 -0.14398 0.00030 0.33107 34 A13 -0.14967 0.11205 0.00090 0.33965 35 A14 -0.09371 0.15366 0.00002 0.34633 36 A15 -0.11100 0.15715 0.00013 0.35260 37 A16 -0.08966 0.13480 0.00058 0.36122 38 A17 -0.00583 -0.00854 0.00069 0.36617 39 A18 -0.01283 0.01145 -0.00076 0.46500 40 A19 0.01796 0.01403 -0.00044 0.58161 41 A20 -0.01017 0.01658 0.00045 0.59366 42 A21 -0.01784 -0.01890 -0.00103 0.67327 43 A22 0.04008 0.03481 0.000001000.00000 44 A23 0.12666 -0.13945 0.000001000.00000 45 A24 -0.15355 0.15773 0.000001000.00000 46 A25 -0.16923 0.17832 0.000001000.00000 47 A26 0.06808 -0.03990 0.000001000.00000 48 A27 0.04426 -0.04770 0.000001000.00000 49 A28 0.03623 -0.04486 0.000001000.00000 50 A29 0.05217 -0.03603 0.000001000.00000 51 A30 0.00409 -0.02033 0.000001000.00000 52 A31 -0.02216 0.02270 0.000001000.00000 53 A32 -0.00326 0.01644 0.000001000.00000 54 A33 0.01112 0.00012 0.000001000.00000 55 A34 0.11122 -0.04987 0.000001000.00000 56 A35 0.02372 -0.04757 0.000001000.00000 57 A36 0.06833 -0.03048 0.000001000.00000 58 A37 -0.00300 -0.04245 0.000001000.00000 59 A38 0.02043 0.02714 0.000001000.00000 60 A39 -0.04469 0.00886 0.000001000.00000 61 A40 0.00780 -0.02565 0.000001000.00000 62 D1 -0.00804 -0.01453 0.000001000.00000 63 D2 0.00599 -0.04919 0.000001000.00000 64 D3 -0.04157 0.02096 0.000001000.00000 65 D4 -0.02754 -0.01370 0.000001000.00000 66 D5 0.02533 0.01646 0.000001000.00000 67 D6 -0.15412 0.13218 0.000001000.00000 68 D7 -0.03714 -0.00055 0.000001000.00000 69 D8 -0.00872 0.05764 0.000001000.00000 70 D9 -0.18817 0.17337 0.000001000.00000 71 D10 -0.07118 0.04063 0.000001000.00000 72 D11 0.05443 -0.07590 0.000001000.00000 73 D12 0.24276 -0.17208 0.000001000.00000 74 D13 0.09082 -0.01475 0.000001000.00000 75 D14 0.06946 -0.11539 0.000001000.00000 76 D15 0.25779 -0.21158 0.000001000.00000 77 D16 0.10585 -0.05424 0.000001000.00000 78 D17 0.07468 -0.04301 0.000001000.00000 79 D18 0.03762 -0.04408 0.000001000.00000 80 D19 -0.10885 0.07874 0.000001000.00000 81 D20 -0.14591 0.07768 0.000001000.00000 82 D21 0.03987 0.00907 0.000001000.00000 83 D22 0.04316 -0.00961 0.000001000.00000 84 D23 0.05376 -0.00869 0.000001000.00000 85 D24 0.02269 -0.00007 0.000001000.00000 86 D25 0.02598 -0.01875 0.000001000.00000 87 D26 0.03658 -0.01783 0.000001000.00000 88 D27 0.05246 0.00268 0.000001000.00000 89 D28 0.05575 -0.01600 0.000001000.00000 90 D29 0.06635 -0.01508 0.000001000.00000 91 D30 -0.06717 0.07877 0.000001000.00000 92 D31 -0.05917 0.06881 0.000001000.00000 93 D32 0.12324 -0.01993 0.000001000.00000 94 D33 0.13123 -0.02989 0.000001000.00000 95 D34 -0.04300 -0.02242 0.000001000.00000 96 D35 0.01660 -0.01026 0.000001000.00000 97 D36 -0.00242 -0.01933 0.000001000.00000 98 D37 -0.04120 0.01372 0.000001000.00000 99 D38 0.01839 0.02588 0.000001000.00000 100 D39 -0.00062 0.01681 0.000001000.00000 101 D40 -0.08806 -0.00841 0.000001000.00000 102 D41 -0.02846 0.00375 0.000001000.00000 103 D42 -0.04748 -0.00531 0.000001000.00000 104 D43 -0.08396 -0.02869 0.000001000.00000 105 D44 -0.04436 0.00925 0.000001000.00000 106 D45 0.05841 -0.06660 0.000001000.00000 107 D46 -0.08909 -0.01707 0.000001000.00000 108 D47 0.08208 -0.12366 0.000001000.00000 109 D48 0.09792 -0.05537 0.000001000.00000 110 D49 -0.06145 -0.03806 0.000001000.00000 111 D50 0.10972 -0.14465 0.000001000.00000 112 D51 -0.04722 0.01038 0.000001000.00000 113 D52 -0.03535 0.04261 0.000001000.00000 114 D53 -0.19473 0.05991 0.000001000.00000 115 D54 -0.02355 -0.04668 0.000001000.00000 116 D55 0.13156 -0.14603 0.000001000.00000 117 D56 0.14343 -0.11380 0.000001000.00000 118 D57 -0.01594 -0.09650 0.000001000.00000 119 D58 0.15523 -0.20309 0.000001000.00000 RFO step: Lambda0=1.676027466D-06 Lambda=-2.90168553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.05469006 RMS(Int)= 0.00238752 Iteration 2 RMS(Cart)= 0.00228649 RMS(Int)= 0.00082151 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00082151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61669 -0.00118 0.00000 0.00281 0.00300 2.61969 R2 2.09416 0.00052 0.00000 0.00212 0.00212 2.09628 R3 2.61993 -0.00076 0.00000 -0.00764 -0.00771 2.61223 R4 2.09662 0.00057 0.00000 0.00283 0.00283 2.09944 R5 2.61460 -0.00055 0.00000 -0.00788 -0.00762 2.60698 R6 2.08531 0.00006 0.00000 0.00064 0.00064 2.08595 R7 2.05785 0.00020 0.00000 0.00388 0.00428 2.06212 R8 4.16010 -0.00135 0.00000 -0.04740 -0.04777 4.11233 R9 4.35550 0.00056 0.00000 0.00859 0.00883 4.36433 R10 5.51414 0.00705 0.00000 0.13094 0.12945 5.64358 R11 4.46709 -0.00428 0.00000 -0.07267 -0.07182 4.39527 R12 2.07266 0.00075 0.00000 0.00539 0.00539 2.07806 R13 2.06027 0.00079 0.00000 0.00206 0.00196 2.06223 R14 4.48846 -0.00759 0.00000 -0.12092 -0.12130 4.36716 R15 3.81422 0.00364 0.00000 0.07435 0.07478 3.88900 R16 4.16653 -0.00289 0.00000 -0.02370 -0.02377 4.14277 R17 2.06390 -0.00016 0.00000 -0.00010 0.00108 2.06497 R18 2.08862 0.00030 0.00000 -0.00075 -0.00075 2.08787 R19 2.59446 -0.00035 0.00000 -0.00178 -0.00171 2.59276 R20 2.07882 0.00057 0.00000 0.00233 0.00290 2.08172 R21 2.06810 0.00063 0.00000 0.00187 0.00187 2.06997 A1 2.02093 -0.00057 0.00000 -0.00721 -0.00676 2.01418 A2 2.23301 0.00056 0.00000 0.00335 0.00203 2.23504 A3 2.01588 -0.00021 0.00000 0.00017 0.00080 2.01667 A4 2.00908 -0.00067 0.00000 -0.00817 -0.00771 2.00137 A5 2.24626 0.00103 0.00000 0.01115 0.01008 2.25634 A6 2.01889 -0.00054 0.00000 -0.00670 -0.00646 2.01243 A7 2.02838 -0.00036 0.00000 -0.00226 -0.00074 2.02763 A8 2.18222 0.00041 0.00000 0.00899 0.00907 2.19129 A9 1.99154 -0.00361 0.00000 -0.06088 -0.06150 1.93004 A10 2.05257 -0.00063 0.00000 -0.01765 -0.02063 2.03194 A11 1.47733 0.00548 0.00000 0.08442 0.08597 1.56330 A12 1.42008 0.00086 0.00000 0.02533 0.02561 1.44569 A13 2.22859 -0.00012 0.00000 0.01589 0.01567 2.24426 A14 1.40121 -0.00117 0.00000 -0.04131 -0.04188 1.35933 A15 0.88736 0.00026 0.00000 -0.00669 -0.00630 0.88106 A16 1.48357 -0.00135 0.00000 -0.03838 -0.03942 1.44415 A17 0.68526 -0.00094 0.00000 -0.01644 -0.01693 0.66834 A18 2.04855 -0.00065 0.00000 -0.01420 -0.01474 2.03381 A19 2.16045 0.00116 0.00000 0.02830 0.02820 2.18865 A20 1.91424 -0.00091 0.00000 -0.01505 -0.01656 1.89768 A21 2.07147 -0.00081 0.00000 -0.02054 -0.02350 2.04797 A22 1.68676 0.00287 0.00000 0.05391 0.05561 1.74237 A23 1.18083 0.00185 0.00000 0.04075 0.04079 1.22162 A24 1.88299 -0.00127 0.00000 -0.02496 -0.02651 1.85648 A25 1.48574 -0.00279 0.00000 -0.05281 -0.05252 1.43323 A26 1.49756 0.00437 0.00000 0.07914 0.08006 1.57762 A27 1.62371 -0.00292 0.00000 -0.05215 -0.05230 1.57142 A28 1.71057 0.00073 0.00000 0.01486 0.01405 1.72463 A29 1.46755 0.00013 0.00000 -0.00067 -0.00157 1.46598 A30 2.00100 -0.00037 0.00000 0.00026 0.00156 2.00256 A31 2.17949 0.00019 0.00000 -0.00264 -0.00525 2.17424 A32 2.09374 -0.00016 0.00000 -0.00404 -0.00389 2.08985 A33 1.87182 0.00025 0.00000 0.00931 0.00901 1.88083 A34 1.52537 0.00445 0.00000 0.07269 0.07248 1.59785 A35 1.40308 -0.00140 0.00000 -0.01742 -0.01714 1.38595 A36 2.29000 0.00088 0.00000 0.01087 0.00979 2.29979 A37 1.35373 -0.00087 0.00000 -0.00056 0.00032 1.35405 A38 2.06930 -0.00009 0.00000 -0.00844 -0.00950 2.05980 A39 2.18081 0.00004 0.00000 0.00366 0.00307 2.18389 A40 2.02740 -0.00032 0.00000 -0.00240 -0.00295 2.02445 D1 0.06558 0.00058 0.00000 0.01161 0.01114 0.07671 D2 3.05601 -0.00107 0.00000 -0.02046 -0.02088 3.03514 D3 -2.89171 0.00215 0.00000 0.03703 0.03625 -2.85546 D4 0.09873 0.00050 0.00000 0.00496 0.00423 0.10296 D5 2.15813 0.00659 0.00000 0.13538 0.13572 2.29386 D6 -1.20309 0.00339 0.00000 0.07392 0.07402 -1.12906 D7 0.48076 0.00203 0.00000 0.06636 0.06572 0.54648 D8 -0.79960 0.00820 0.00000 0.16140 0.16154 -0.63807 D9 2.12236 0.00500 0.00000 0.09994 0.09984 2.22220 D10 -2.47698 0.00364 0.00000 0.09238 0.09154 -2.38544 D11 -2.05569 -0.00576 0.00000 -0.12797 -0.12859 -2.18428 D12 1.16629 -0.00118 0.00000 -0.03195 -0.03280 1.13349 D13 -0.15544 -0.00312 0.00000 -0.07825 -0.07823 -0.23367 D14 0.93404 -0.00743 0.00000 -0.16028 -0.16085 0.77319 D15 -2.12717 -0.00285 0.00000 -0.06426 -0.06506 -2.19223 D16 2.83429 -0.00479 0.00000 -0.11056 -0.11049 2.72380 D17 2.02531 -0.00409 0.00000 -0.06877 -0.06911 1.95620 D18 2.39867 -0.00301 0.00000 -0.04087 -0.04131 2.35736 D19 -1.33867 -0.00729 0.00000 -0.12919 -0.12867 -1.46734 D20 -0.96531 -0.00621 0.00000 -0.10129 -0.10087 -1.06618 D21 1.06035 -0.00092 0.00000 -0.03910 -0.03824 1.02211 D22 3.05896 -0.00101 0.00000 -0.03393 -0.03427 3.02469 D23 -1.11532 -0.00164 0.00000 -0.04608 -0.04637 -1.16170 D24 -0.97069 -0.00259 0.00000 -0.06771 -0.06546 -1.03615 D25 1.02792 -0.00268 0.00000 -0.06254 -0.06149 0.96642 D26 3.13682 -0.00331 0.00000 -0.07469 -0.07360 3.06322 D27 -3.04780 -0.00053 0.00000 -0.02565 -0.02528 -3.07308 D28 -1.04919 -0.00063 0.00000 -0.02048 -0.02132 -1.07051 D29 1.05971 -0.00126 0.00000 -0.03263 -0.03342 1.02629 D30 -1.39487 -0.00096 0.00000 -0.03016 -0.03075 -1.42562 D31 -1.73457 0.00035 0.00000 0.00248 0.00261 -1.73196 D32 1.82810 0.00367 0.00000 0.06674 0.06533 1.89343 D33 1.48840 0.00498 0.00000 0.09937 0.09869 1.58709 D34 -0.61656 0.00245 0.00000 0.07573 0.07487 -0.54169 D35 1.46293 0.00385 0.00000 0.09196 0.09222 1.55515 D36 -2.77672 0.00277 0.00000 0.07639 0.07614 -2.70058 D37 1.51668 0.00281 0.00000 0.08107 0.07976 1.59645 D38 -2.68702 0.00422 0.00000 0.09730 0.09712 -2.58990 D39 -0.64347 0.00313 0.00000 0.08174 0.08103 -0.56244 D40 -2.70118 0.00061 0.00000 0.03337 0.03302 -2.66816 D41 -0.62170 0.00201 0.00000 0.04960 0.05037 -0.57133 D42 1.42185 0.00093 0.00000 0.03403 0.03429 1.45613 D43 0.57183 0.00127 0.00000 0.04983 0.04955 0.62138 D44 -1.62589 0.00170 0.00000 0.04137 0.04134 -1.58455 D45 0.92589 0.00129 0.00000 0.01396 0.01411 0.94000 D46 -0.76003 -0.00416 0.00000 -0.07546 -0.07483 -0.83486 D47 2.50043 -0.00028 0.00000 -0.00032 -0.00022 2.50021 D48 1.08576 -0.00003 0.00000 -0.02038 -0.02071 1.06504 D49 -0.33801 -0.00443 0.00000 -0.08196 -0.08182 -0.41982 D50 2.92245 -0.00056 0.00000 -0.00682 -0.00721 2.91524 D51 -0.65290 -0.00460 0.00000 -0.09319 -0.09341 -0.74631 D52 -0.91506 -0.00565 0.00000 -0.12103 -0.12124 -1.03629 D53 -2.33882 -0.01006 0.00000 -0.18261 -0.18234 -2.52116 D54 0.92164 -0.00618 0.00000 -0.10747 -0.10774 0.81390 D55 2.63994 -0.00174 0.00000 -0.03933 -0.03971 2.60022 D56 2.37778 -0.00278 0.00000 -0.06717 -0.06755 2.31023 D57 0.95402 -0.00719 0.00000 -0.12875 -0.12865 0.82537 D58 -2.06871 -0.00331 0.00000 -0.05361 -0.05405 -2.12276 Item Value Threshold Converged? Maximum Force 0.010056 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.241258 0.001800 NO RMS Displacement 0.055147 0.001200 NO Predicted change in Energy=-2.034586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133462 0.728513 1.275527 2 6 0 -0.201051 -0.614694 1.200225 3 1 0 -0.148373 1.236879 2.220346 4 1 0 -0.779976 -0.997726 2.067638 5 6 0 0.560054 1.558909 0.256066 6 1 0 0.047957 2.533430 0.175342 7 1 0 1.492890 1.453022 -0.300160 8 6 0 -0.091999 -1.483477 0.134162 9 1 0 -1.008964 -2.011808 -0.164666 10 1 0 0.843606 -1.802661 -0.328084 11 6 0 -0.321413 0.957090 -1.640371 12 1 0 -1.323470 1.095456 -1.227081 13 1 0 0.106812 1.853135 -2.124549 14 1 0 1.389554 -0.303222 -1.627647 15 6 0 0.300233 -0.257431 -1.785136 16 1 0 -0.161473 -1.155072 -2.210487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386280 0.000000 3 H 1.109302 2.114650 0.000000 4 H 2.107537 1.110978 2.327166 0.000000 5 C 1.382330 2.489029 2.112810 3.407910 0.000000 6 H 2.115524 3.320101 2.429327 4.090882 1.103835 7 H 2.203575 3.065296 3.015528 4.096163 1.091230 8 C 2.499289 1.379553 3.428655 2.108933 3.113863 9 H 3.299795 2.113665 4.121027 2.462515 3.922862 10 H 3.079401 2.199615 4.088682 3.003902 3.423709 11 C 2.960004 3.248689 3.874708 4.216743 2.176154 12 H 2.918963 3.174311 3.644943 3.941062 2.441757 13 H 3.581340 4.151997 4.395793 5.146672 2.441173 14 H 3.327261 3.259433 4.420880 4.341006 2.775604 15 C 3.219868 3.048164 4.298615 4.069245 2.744650 16 H 3.973307 3.453482 5.035264 4.325467 3.737670 6 7 8 9 10 6 H 0.000000 7 H 1.865801 0.000000 8 C 4.019555 3.365046 0.000000 9 H 4.678875 4.275825 1.099662 0.000000 10 H 4.437137 3.319913 1.091287 1.871487 0.000000 11 C 2.432714 2.309504 3.026213 3.385969 3.270412 12 H 2.432153 2.986456 3.165501 3.298899 3.728740 13 H 2.399117 2.325875 4.034139 4.474805 4.139444 14 H 3.619012 2.203927 2.586885 3.288232 2.057971 15 C 3.419944 2.559928 2.311003 2.723556 2.192257 16 H 4.397850 3.631587 2.368556 2.374368 2.230022 11 12 13 14 15 11 C 0.000000 12 H 1.092736 0.000000 13 H 1.104853 1.850738 0.000000 14 H 2.125078 3.078515 2.557775 0.000000 15 C 1.372029 2.185896 2.146416 1.101598 0.000000 16 H 2.193591 2.717021 3.021369 1.863071 1.095379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207686 -0.949846 -0.041740 2 6 0 -1.522407 0.389772 0.126035 3 1 0 -1.993035 -1.666463 0.274863 4 1 0 -2.494819 0.578162 0.629221 5 6 0 0.023648 -1.505758 -0.334341 6 1 0 0.336274 -2.356020 0.296350 7 1 0 0.585198 -1.353707 -1.257555 8 6 0 -0.729522 1.503204 -0.060431 9 1 0 -0.642363 2.192440 0.791984 10 1 0 -0.316277 1.832277 -1.015338 11 6 0 1.626740 -0.305677 0.517448 12 1 0 1.207102 -0.441227 1.517249 13 1 0 2.362178 -1.073394 0.216712 14 1 0 1.373893 0.702773 -1.335942 15 6 0 1.471697 0.824124 -0.245425 16 1 0 1.607029 1.850251 0.113187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397759 3.4660837 2.1722077 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2985027090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000449 0.003378 -0.002372 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.175402061040 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0082 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.28D-01 Max=4.64D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.17D-02 Max=5.36D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.19D-02 Max=1.13D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.42D-03 Max=2.71D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.68D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.70D-05 Max=4.30D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.75D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.45D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 33 RMS=4.98D-07 Max=2.35D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=5.00D-08 Max=1.82D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=6.17D-09 Max=3.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 71.47 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003028949 -0.001713381 0.001559663 2 6 0.002546895 -0.002557017 0.003220915 3 1 -0.007045817 0.000564002 -0.002260475 4 1 -0.006523900 0.002785299 -0.002911361 5 6 -0.005814748 0.001520612 -0.009852314 6 1 0.010686385 0.006293361 0.007838697 7 1 0.003313766 -0.003493384 0.000253490 8 6 0.002927756 0.013677790 -0.012347491 9 1 0.004128060 -0.011032273 0.005356334 10 1 0.003721450 -0.000653426 0.003254958 11 6 0.006261865 0.004512765 0.011061508 12 1 -0.010147733 -0.006042996 -0.013373159 13 1 0.003324964 0.000568417 0.008920660 14 1 0.002778007 0.001459424 -0.015296112 15 6 -0.008030708 -0.005968582 0.010019986 16 1 -0.005155191 0.000079390 0.004554701 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296112 RMS 0.006687698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007566763 RMS 0.002451836 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07379 0.00154 0.00303 0.00553 0.00831 Eigenvalues --- 0.00860 0.01019 0.01127 0.01177 0.01497 Eigenvalues --- 0.01645 0.01886 0.01972 0.02328 0.02746 Eigenvalues --- 0.02828 0.02889 0.03637 0.03848 0.04119 Eigenvalues --- 0.04268 0.04543 0.05082 0.05824 0.06088 Eigenvalues --- 0.11619 0.12248 0.12465 0.25480 0.30240 Eigenvalues --- 0.30868 0.32051 0.33120 0.33831 0.34549 Eigenvalues --- 0.35352 0.35821 0.36487 0.47013 0.59328 Eigenvalues --- 0.59805 0.675571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D15 D12 1 0.45320 0.43142 -0.21479 -0.20622 -0.17504 A25 D9 A14 A15 A24 1 0.17309 0.16713 0.16293 0.15633 0.15274 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04905 0.12700 -0.00054 -0.07379 2 R2 -0.00446 0.00151 0.01338 0.00154 3 R3 0.02265 -0.11295 0.00407 0.00303 4 R4 -0.00492 0.00000 0.00134 0.00553 5 R5 0.03817 -0.10832 -0.00341 0.00831 6 R6 0.00025 0.00051 0.00068 0.00860 7 R7 -0.01881 0.00649 -0.01054 0.01019 8 R8 -0.34479 0.45320 -0.01132 0.01127 9 R9 -0.09606 0.12705 -0.00199 0.01177 10 R10 0.00439 0.02800 -0.01290 0.01497 11 R11 -0.05828 0.03580 -0.00299 0.01645 12 R12 0.00240 0.00379 -0.00080 0.01886 13 R13 0.01063 0.01065 -0.00015 0.01972 14 R14 -0.39519 0.43142 -0.00520 0.02328 15 R15 0.06817 0.05249 0.00369 0.02746 16 R16 -0.10033 0.10449 -0.00608 0.02828 17 R17 -0.00795 -0.00091 -0.00010 0.02889 18 R18 -0.01735 -0.00468 0.00187 0.03637 19 R19 0.06083 -0.12009 0.00015 0.03848 20 R20 0.00308 -0.00494 -0.00076 0.04119 21 R21 0.00202 0.00001 0.00019 0.04268 22 A1 0.00955 -0.03874 0.00063 0.04543 23 A2 -0.00546 0.01344 0.00095 0.05082 24 A3 0.00205 0.02042 0.00003 0.05824 25 A4 0.00425 -0.03590 0.00060 0.06088 26 A5 0.00774 0.00864 -0.00021 0.11619 27 A6 -0.00910 0.02330 -0.00008 0.12248 28 A7 -0.01001 0.00576 -0.00021 0.12465 29 A8 -0.03025 0.04644 -0.00034 0.25480 30 A9 -0.01700 0.03337 0.00003 0.30240 31 A10 -0.00082 -0.02220 0.00005 0.30868 32 A11 0.05750 -0.00360 0.00009 0.32051 33 A12 0.11161 -0.14293 -0.00008 0.33120 34 A13 -0.15035 0.09455 0.00022 0.33831 35 A14 -0.09196 0.16293 -0.00001 0.34549 36 A15 -0.10918 0.15633 -0.00010 0.35352 37 A16 -0.08375 0.13204 0.00009 0.35821 38 A17 -0.00525 -0.01071 0.00015 0.36487 39 A18 -0.01563 0.01590 -0.00150 0.47013 40 A19 0.01463 0.01094 0.00009 0.59328 41 A20 -0.01000 0.01182 0.00011 0.59805 42 A21 -0.02472 -0.01132 0.00015 0.67557 43 A22 0.03798 0.02978 0.000001000.00000 44 A23 0.12116 -0.13623 0.000001000.00000 45 A24 -0.15063 0.15274 0.000001000.00000 46 A25 -0.16005 0.17309 0.000001000.00000 47 A26 0.05971 -0.04161 0.000001000.00000 48 A27 0.05035 -0.05935 0.000001000.00000 49 A28 0.03703 -0.03979 0.000001000.00000 50 A29 0.05267 -0.02651 0.000001000.00000 51 A30 0.00141 -0.02247 0.000001000.00000 52 A31 -0.02676 0.02663 0.000001000.00000 53 A32 -0.00308 0.02263 0.000001000.00000 54 A33 0.01229 -0.00616 0.000001000.00000 55 A34 0.10129 -0.04994 0.000001000.00000 56 A35 0.02550 -0.05187 0.000001000.00000 57 A36 0.06874 -0.03214 0.000001000.00000 58 A37 -0.00185 -0.05067 0.000001000.00000 59 A38 0.01603 0.03236 0.000001000.00000 60 A39 -0.04649 0.01106 0.000001000.00000 61 A40 0.00458 -0.02472 0.000001000.00000 62 D1 -0.00982 -0.01137 0.000001000.00000 63 D2 0.00934 -0.03729 0.000001000.00000 64 D3 -0.04706 0.01625 0.000001000.00000 65 D4 -0.02790 -0.00967 0.000001000.00000 66 D5 0.00774 0.00984 0.000001000.00000 67 D6 -0.16706 0.13349 0.000001000.00000 68 D7 -0.04745 -0.00741 0.000001000.00000 69 D8 -0.03031 0.04349 0.000001000.00000 70 D9 -0.20510 0.16713 0.000001000.00000 71 D10 -0.08550 0.02623 0.000001000.00000 72 D11 0.07133 -0.06985 0.000001000.00000 73 D12 0.25029 -0.17504 0.000001000.00000 74 D13 0.10333 -0.01565 0.000001000.00000 75 D14 0.09176 -0.10103 0.000001000.00000 76 D15 0.27071 -0.20622 0.000001000.00000 77 D16 0.12376 -0.04682 0.000001000.00000 78 D17 0.08359 -0.05538 0.000001000.00000 79 D18 0.04775 -0.06384 0.000001000.00000 80 D19 -0.09292 0.07256 0.000001000.00000 81 D20 -0.12875 0.06410 0.000001000.00000 82 D21 0.04770 0.00781 0.000001000.00000 83 D22 0.04973 -0.01529 0.000001000.00000 84 D23 0.05901 -0.00657 0.000001000.00000 85 D24 0.03760 -0.00329 0.000001000.00000 86 D25 0.03963 -0.02638 0.000001000.00000 87 D26 0.04890 -0.01766 0.000001000.00000 88 D27 0.05474 0.00837 0.000001000.00000 89 D28 0.05677 -0.01472 0.000001000.00000 90 D29 0.06604 -0.00600 0.000001000.00000 91 D30 -0.06700 0.08740 0.000001000.00000 92 D31 -0.06383 0.07799 0.000001000.00000 93 D32 0.11240 -0.02104 0.000001000.00000 94 D33 0.11556 -0.03045 0.000001000.00000 95 D34 -0.05414 -0.02805 0.000001000.00000 96 D35 0.00483 -0.01398 0.000001000.00000 97 D36 -0.01183 -0.02623 0.000001000.00000 98 D37 -0.05667 0.01026 0.000001000.00000 99 D38 0.00231 0.02433 0.000001000.00000 100 D39 -0.01436 0.01209 0.000001000.00000 101 D40 -0.09306 -0.01370 0.000001000.00000 102 D41 -0.03408 0.00037 0.000001000.00000 103 D42 -0.05075 -0.01187 0.000001000.00000 104 D43 -0.08893 -0.03829 0.000001000.00000 105 D44 -0.04878 0.00664 0.000001000.00000 106 D45 0.06033 -0.06035 0.000001000.00000 107 D46 -0.07717 -0.01009 0.000001000.00000 108 D47 0.08657 -0.12666 0.000001000.00000 109 D48 0.10133 -0.04275 0.000001000.00000 110 D49 -0.05012 -0.02983 0.000001000.00000 111 D50 0.11361 -0.14639 0.000001000.00000 112 D51 -0.03358 0.01317 0.000001000.00000 113 D52 -0.01963 0.05050 0.000001000.00000 114 D53 -0.17108 0.06342 0.000001000.00000 115 D54 -0.00735 -0.05314 0.000001000.00000 116 D55 0.14036 -0.14848 0.000001000.00000 117 D56 0.15432 -0.11115 0.000001000.00000 118 D57 0.00287 -0.09823 0.000001000.00000 119 D58 0.16660 -0.21479 0.000001000.00000 RFO step: Lambda0=4.001765593D-06 Lambda=-2.23527577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06262238 RMS(Int)= 0.00298590 Iteration 2 RMS(Cart)= 0.00302231 RMS(Int)= 0.00100869 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00100868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61969 -0.00096 0.00000 0.00163 0.00208 2.62177 R2 2.09628 0.00012 0.00000 0.00033 0.00033 2.09660 R3 2.61223 0.00044 0.00000 -0.00394 -0.00372 2.60851 R4 2.09944 0.00017 0.00000 0.00114 0.00114 2.10058 R5 2.60698 0.00052 0.00000 -0.00419 -0.00390 2.60308 R6 2.08595 0.00003 0.00000 0.00031 0.00031 2.08626 R7 2.06212 0.00015 0.00000 0.00424 0.00500 2.06712 R8 4.11233 -0.00152 0.00000 -0.05416 -0.05500 4.05733 R9 4.36433 0.00046 0.00000 0.01408 0.01407 4.37840 R10 5.64358 0.00525 0.00000 0.13534 0.13368 5.77726 R11 4.39527 -0.00284 0.00000 -0.04593 -0.04445 4.35082 R12 2.07806 0.00040 0.00000 0.00496 0.00496 2.08302 R13 2.06223 0.00037 0.00000 0.00124 0.00145 2.06369 R14 4.36716 -0.00500 0.00000 -0.10165 -0.10238 4.26479 R15 3.88900 0.00299 0.00000 0.07382 0.07483 3.96383 R16 4.14277 -0.00117 0.00000 0.01096 0.01035 4.15311 R17 2.06497 -0.00017 0.00000 0.00053 0.00190 2.06687 R18 2.08787 0.00006 0.00000 -0.00120 -0.00125 2.08662 R19 2.59276 0.00072 0.00000 0.00252 0.00251 2.59527 R20 2.08172 0.00011 0.00000 0.00137 0.00189 2.08361 R21 2.06997 0.00034 0.00000 0.00151 0.00151 2.07148 A1 2.01418 -0.00034 0.00000 -0.00335 -0.00249 2.01168 A2 2.23504 0.00020 0.00000 -0.00296 -0.00510 2.22994 A3 2.01667 -0.00002 0.00000 0.00359 0.00474 2.02142 A4 2.00137 -0.00043 0.00000 -0.00513 -0.00406 1.99731 A5 2.25634 0.00047 0.00000 0.00453 0.00239 2.25873 A6 2.01243 -0.00021 0.00000 -0.00297 -0.00220 2.01023 A7 2.02763 -0.00010 0.00000 -0.00001 0.00153 2.02916 A8 2.19129 0.00029 0.00000 0.00562 0.00589 2.19718 A9 1.93004 -0.00260 0.00000 -0.06119 -0.06233 1.86771 A10 2.03194 -0.00077 0.00000 -0.01960 -0.02275 2.00919 A11 1.56330 0.00390 0.00000 0.08290 0.08457 1.64788 A12 1.44569 0.00091 0.00000 0.03134 0.03169 1.47739 A13 2.24426 0.00054 0.00000 0.03980 0.03993 2.28420 A14 1.35933 -0.00149 0.00000 -0.05804 -0.05802 1.30130 A15 0.88106 0.00001 0.00000 -0.01034 -0.00973 0.87133 A16 1.44415 -0.00146 0.00000 -0.05141 -0.05242 1.39173 A17 0.66834 -0.00078 0.00000 -0.01855 -0.01870 0.64964 A18 2.03381 -0.00060 0.00000 -0.01374 -0.01404 2.01977 A19 2.18865 0.00104 0.00000 0.02701 0.02653 2.21518 A20 1.89768 -0.00069 0.00000 -0.01611 -0.01821 1.87948 A21 2.04797 -0.00098 0.00000 -0.02746 -0.03022 2.01775 A22 1.74237 0.00228 0.00000 0.05028 0.05220 1.79457 A23 1.22162 0.00157 0.00000 0.04927 0.04935 1.27097 A24 1.85648 -0.00114 0.00000 -0.02888 -0.03143 1.82505 A25 1.43323 -0.00211 0.00000 -0.05768 -0.05727 1.37596 A26 1.57762 0.00344 0.00000 0.08353 0.08505 1.66267 A27 1.57142 -0.00215 0.00000 -0.04897 -0.04889 1.52253 A28 1.72463 0.00050 0.00000 0.01524 0.01374 1.73837 A29 1.46598 -0.00009 0.00000 -0.00686 -0.00815 1.45783 A30 2.00256 -0.00002 0.00000 0.00392 0.00504 2.00761 A31 2.17424 -0.00022 0.00000 -0.00999 -0.01291 2.16133 A32 2.08985 -0.00013 0.00000 -0.00423 -0.00403 2.08582 A33 1.88083 0.00019 0.00000 0.00815 0.00776 1.88859 A34 1.59785 0.00305 0.00000 0.06144 0.06061 1.65845 A35 1.38595 -0.00062 0.00000 -0.00354 -0.00285 1.38310 A36 2.29979 0.00034 0.00000 -0.00245 -0.00461 2.29518 A37 1.35405 0.00003 0.00000 0.02633 0.02767 1.38172 A38 2.05980 -0.00023 0.00000 -0.00978 -0.01025 2.04955 A39 2.18389 -0.00003 0.00000 0.00055 -0.00009 2.18380 A40 2.02445 -0.00021 0.00000 -0.00275 -0.00390 2.02056 D1 0.07671 0.00046 0.00000 0.01132 0.01066 0.08738 D2 3.03514 -0.00073 0.00000 -0.01396 -0.01478 3.02036 D3 -2.85546 0.00144 0.00000 0.02719 0.02639 -2.82907 D4 0.10296 0.00025 0.00000 0.00191 0.00094 0.10390 D5 2.29386 0.00547 0.00000 0.15494 0.15497 2.44883 D6 -1.12906 0.00292 0.00000 0.09217 0.09198 -1.03708 D7 0.54648 0.00227 0.00000 0.08937 0.08840 0.63488 D8 -0.63807 0.00649 0.00000 0.17154 0.17151 -0.46655 D9 2.22220 0.00393 0.00000 0.10876 0.10852 2.33072 D10 -2.38544 0.00329 0.00000 0.10597 0.10494 -2.28050 D11 -2.18428 -0.00493 0.00000 -0.14528 -0.14573 -2.33000 D12 1.13349 -0.00117 0.00000 -0.04487 -0.04577 1.08771 D13 -0.23367 -0.00288 0.00000 -0.10093 -0.10070 -0.33437 D14 0.77319 -0.00614 0.00000 -0.17088 -0.17148 0.60171 D15 -2.19223 -0.00239 0.00000 -0.07047 -0.07153 -2.26376 D16 2.72380 -0.00409 0.00000 -0.12652 -0.12646 2.59734 D17 1.95620 -0.00294 0.00000 -0.07308 -0.07363 1.88257 D18 2.35736 -0.00191 0.00000 -0.03511 -0.03604 2.32132 D19 -1.46734 -0.00540 0.00000 -0.13318 -0.13258 -1.59992 D20 -1.06618 -0.00437 0.00000 -0.09521 -0.09499 -1.16117 D21 1.02211 -0.00117 0.00000 -0.05322 -0.05213 0.96998 D22 3.02469 -0.00120 0.00000 -0.04936 -0.04949 2.97520 D23 -1.16170 -0.00167 0.00000 -0.06108 -0.06115 -1.22285 D24 -1.03615 -0.00221 0.00000 -0.07646 -0.07416 -1.11032 D25 0.96642 -0.00224 0.00000 -0.07260 -0.07152 0.89490 D26 3.06322 -0.00271 0.00000 -0.08431 -0.08318 2.98004 D27 -3.07308 -0.00081 0.00000 -0.04242 -0.04190 -3.11498 D28 -1.07051 -0.00084 0.00000 -0.03856 -0.03925 -1.10976 D29 1.02629 -0.00131 0.00000 -0.05027 -0.05092 0.97538 D30 -1.42562 -0.00126 0.00000 -0.05281 -0.05264 -1.47826 D31 -1.73196 0.00010 0.00000 -0.00553 -0.00507 -1.73702 D32 1.89343 0.00249 0.00000 0.04704 0.04575 1.93918 D33 1.58709 0.00384 0.00000 0.09431 0.09332 1.68042 D34 -0.54169 0.00260 0.00000 0.10393 0.10321 -0.43848 D35 1.55515 0.00357 0.00000 0.11893 0.11904 1.67418 D36 -2.70058 0.00280 0.00000 0.10436 0.10414 -2.59644 D37 1.59645 0.00280 0.00000 0.10727 0.10606 1.70251 D38 -2.58990 0.00377 0.00000 0.12228 0.12189 -2.46801 D39 -0.56244 0.00300 0.00000 0.10771 0.10699 -0.45545 D40 -2.66816 0.00106 0.00000 0.06277 0.06285 -2.60532 D41 -0.57133 0.00202 0.00000 0.07778 0.07867 -0.49265 D42 1.45613 0.00125 0.00000 0.06321 0.06377 1.51991 D43 0.62138 0.00165 0.00000 0.08430 0.08368 0.70506 D44 -1.58455 0.00153 0.00000 0.05953 0.05918 -1.52537 D45 0.94000 0.00071 0.00000 0.00157 0.00105 0.94105 D46 -0.83486 -0.00301 0.00000 -0.07372 -0.07303 -0.90789 D47 2.50021 0.00004 0.00000 0.00297 0.00286 2.50307 D48 1.06504 -0.00062 0.00000 -0.05096 -0.05139 1.01366 D49 -0.41982 -0.00332 0.00000 -0.08560 -0.08562 -0.50544 D50 2.91524 -0.00027 0.00000 -0.00890 -0.00973 2.90551 D51 -0.74631 -0.00385 0.00000 -0.11027 -0.11080 -0.85711 D52 -1.03629 -0.00487 0.00000 -0.15092 -0.15065 -1.18694 D53 -2.52116 -0.00757 0.00000 -0.18555 -0.18488 -2.70605 D54 0.81390 -0.00452 0.00000 -0.10886 -0.10899 0.70491 D55 2.60022 -0.00155 0.00000 -0.04766 -0.04885 2.55137 D56 2.31023 -0.00256 0.00000 -0.08831 -0.08870 2.22154 D57 0.82537 -0.00526 0.00000 -0.12294 -0.12293 0.70243 D58 -2.12276 -0.00221 0.00000 -0.04625 -0.04705 -2.16980 Item Value Threshold Converged? Maximum Force 0.007567 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.288391 0.001800 NO RMS Displacement 0.063225 0.001200 NO Predicted change in Energy=-1.731758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107424 0.746035 1.249209 2 6 0 -0.218956 -0.599759 1.164672 3 1 0 -0.254159 1.264540 2.160989 4 1 0 -0.877409 -0.965493 1.982163 5 6 0 0.600620 1.560711 0.249976 6 1 0 0.200567 2.589123 0.216159 7 1 0 1.532783 1.406730 -0.301316 8 6 0 -0.036159 -1.480194 0.121171 9 1 0 -0.904207 -2.111486 -0.129820 10 1 0 0.915041 -1.789756 -0.316981 11 6 0 -0.346285 0.954730 -1.579223 12 1 0 -1.368024 1.079155 -1.209308 13 1 0 0.095295 1.854139 -2.043237 14 1 0 1.360761 -0.295538 -1.719996 15 6 0 0.259223 -0.264983 -1.757468 16 1 0 -0.228668 -1.157611 -2.165863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387382 0.000000 3 H 1.109475 2.114118 0.000000 4 H 2.106286 1.111581 2.322383 0.000000 5 C 1.380364 2.485157 2.114317 3.400992 0.000000 6 H 2.114910 3.353303 2.396594 4.112918 1.104001 7 H 2.207327 3.040346 3.045706 4.080531 1.093874 8 C 2.499835 1.377489 3.426652 2.106159 3.109531 9 H 3.330246 2.104899 4.131334 2.403017 3.986701 10 H 3.087949 2.212993 4.103180 3.029579 3.412613 11 C 2.872182 3.156202 3.754152 4.080786 2.147047 12 H 2.886559 3.126482 3.554430 3.821881 2.497393 13 H 3.473938 4.051056 4.259726 5.010022 2.366491 14 H 3.387019 3.302933 4.483732 4.377695 2.811452 15 C 3.175736 2.979871 4.237606 3.970829 2.734875 16 H 3.924225 3.376945 4.958742 4.202843 3.730050 6 7 8 9 10 6 H 0.000000 7 H 1.854894 0.000000 8 C 4.077303 3.312763 0.000000 9 H 4.841069 4.283243 1.102286 0.000000 10 H 4.468701 3.255667 1.092056 1.856933 0.000000 11 C 2.488711 2.316948 2.986030 3.437111 3.273592 12 H 2.602391 3.057195 3.177154 3.400090 3.773497 13 H 2.378267 2.302355 3.977401 4.515125 4.114597 14 H 3.662788 2.222602 2.597054 3.310046 2.097570 15 C 3.470528 2.556747 2.256828 2.722569 2.197733 16 H 4.460525 3.626995 2.317681 2.347701 2.264076 11 12 13 14 15 11 C 0.000000 12 H 1.093741 0.000000 13 H 1.104192 1.854007 0.000000 14 H 2.120612 3.097878 2.515353 0.000000 15 C 1.373358 2.180624 2.144578 1.102598 0.000000 16 H 2.195443 2.686309 3.031605 1.862324 1.096180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165439 -0.970003 -0.018979 2 6 0 -1.490828 0.368911 0.143070 3 1 0 -1.911677 -1.689760 0.376007 4 1 0 -2.419076 0.549101 0.727449 5 6 0 0.054575 -1.505904 -0.379233 6 1 0 0.355890 -2.430066 0.144170 7 1 0 0.596967 -1.299513 -1.306473 8 6 0 -0.733714 1.490404 -0.114816 9 1 0 -0.729914 2.257507 0.676748 10 1 0 -0.342821 1.809563 -1.083282 11 6 0 1.569353 -0.293672 0.540416 12 1 0 1.186179 -0.409343 1.558290 13 1 0 2.298673 -1.060732 0.225852 14 1 0 1.454776 0.750877 -1.301535 15 6 0 1.429091 0.851955 -0.203880 16 1 0 1.532778 1.872223 0.183305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736230 3.6120476 2.2290641 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7211006621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000754 0.003521 -0.007269 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.158179712025 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0074 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.08D-01 Max=3.99D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.71D-02 Max=4.53D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=9.66D-03 Max=8.98D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.88D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.18D-04 Max=3.56D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=6.85D-05 Max=3.58D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.25D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.57D-06 Max=2.09D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 27 RMS=4.17D-07 Max=1.70D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.96D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 68.74 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180511 -0.001062617 0.002055411 2 6 0.000599742 -0.001792545 0.003264292 3 1 -0.004880028 0.000241258 -0.002174563 4 1 -0.004279201 0.002141970 -0.002564968 5 6 -0.003759110 0.002253236 -0.007664413 6 1 0.008039410 0.003331193 0.005069901 7 1 0.002385404 -0.004133305 0.001353236 8 6 0.001925311 0.008134033 -0.009088348 9 1 0.004313339 -0.007594008 0.003304518 10 1 0.004741834 0.001127674 0.004415797 11 6 0.005234465 0.005084144 0.008738229 12 1 -0.006551733 -0.004143133 -0.009379694 13 1 0.001425053 0.000699399 0.005614416 14 1 0.000416724 -0.000259944 -0.011006741 15 6 -0.006209174 -0.004983823 0.005253466 16 1 -0.004582548 0.000956470 0.002809462 ------------------------------------------------------------------- Cartesian Forces: Max 0.011006741 RMS 0.004830172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055352 RMS 0.001812884 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07297 0.00155 0.00329 0.00567 0.00831 Eigenvalues --- 0.00884 0.01060 0.01253 0.01322 0.01620 Eigenvalues --- 0.01750 0.01972 0.02066 0.02376 0.02658 Eigenvalues --- 0.02772 0.03043 0.03665 0.03832 0.04222 Eigenvalues --- 0.04319 0.04622 0.05178 0.05946 0.06324 Eigenvalues --- 0.11960 0.12481 0.12642 0.25005 0.29971 Eigenvalues --- 0.30921 0.31745 0.33136 0.33818 0.34576 Eigenvalues --- 0.35390 0.35603 0.36395 0.47130 0.59502 Eigenvalues --- 0.60269 0.676701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D15 D12 1 0.46278 0.42705 -0.22341 -0.19840 -0.17703 A14 A25 D9 A15 D55 1 0.16958 0.16651 0.15809 0.15380 -0.15042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05082 0.12526 -0.00087 -0.07297 2 R2 -0.00433 0.00194 0.01192 0.00155 3 R3 0.01816 -0.11248 0.00465 0.00329 4 R4 -0.00489 0.00044 0.00202 0.00567 5 R5 0.04018 -0.10821 -0.00164 0.00831 6 R6 0.00028 0.00074 0.00167 0.00884 7 R7 -0.01754 -0.00031 0.00355 0.01060 8 R8 -0.33425 0.46278 -0.00924 0.01253 9 R9 -0.09780 0.14062 0.00437 0.01322 10 R10 -0.01798 0.04451 -0.00837 0.01620 11 R11 -0.05406 0.02297 -0.00155 0.01750 12 R12 0.00173 0.00299 0.00157 0.01972 13 R13 0.01084 0.00799 0.00082 0.02066 14 R14 -0.37824 0.42705 -0.00303 0.02376 15 R15 0.05395 0.05539 -0.00200 0.02658 16 R16 -0.10395 0.10952 0.00212 0.02772 17 R17 -0.00681 -0.00275 0.00119 0.03043 18 R18 -0.02055 -0.00500 0.00108 0.03665 19 R19 0.05958 -0.12445 0.00025 0.03832 20 R20 0.00021 -0.00553 -0.00047 0.04222 21 R21 0.00183 -0.00176 -0.00045 0.04319 22 A1 0.00950 -0.04036 -0.00018 0.04622 23 A2 -0.00371 0.02195 0.00033 0.05178 24 A3 0.00118 0.01496 0.00006 0.05946 25 A4 0.00087 -0.03540 0.00031 0.06324 26 A5 0.01599 0.01272 0.00001 0.11960 27 A6 -0.01285 0.01986 0.00013 0.12481 28 A7 -0.01261 0.00471 -0.00008 0.12642 29 A8 -0.02734 0.04631 -0.00028 0.25005 30 A9 -0.01010 0.02240 -0.00011 0.29971 31 A10 -0.00710 -0.01302 -0.00009 0.30921 32 A11 0.04761 0.00160 0.00004 0.31745 33 A12 0.10695 -0.14038 -0.00022 0.33136 34 A13 -0.15278 0.07473 -0.00005 0.33818 35 A14 -0.08814 0.16958 0.00001 0.34576 36 A15 -0.10614 0.15380 -0.00023 0.35390 37 A16 -0.07508 0.12643 -0.00005 0.35603 38 A17 -0.00417 -0.01385 -0.00006 0.36395 39 A18 -0.01786 0.02046 -0.00173 0.47130 40 A19 0.01218 0.00875 0.00008 0.59502 41 A20 -0.00965 0.00751 -0.00012 0.60269 42 A21 -0.03022 -0.00385 0.00043 0.67670 43 A22 0.03480 0.02551 0.000001000.00000 44 A23 0.11205 -0.13232 0.000001000.00000 45 A24 -0.14305 0.14701 0.000001000.00000 46 A25 -0.14706 0.16651 0.000001000.00000 47 A26 0.04974 -0.04249 0.000001000.00000 48 A27 0.05428 -0.07233 0.000001000.00000 49 A28 0.03703 -0.03353 0.000001000.00000 50 A29 0.05242 -0.01617 0.000001000.00000 51 A30 -0.00271 -0.02313 0.000001000.00000 52 A31 -0.02930 0.02961 0.000001000.00000 53 A32 -0.00338 0.03017 0.000001000.00000 54 A33 0.01412 -0.01296 0.000001000.00000 55 A34 0.09309 -0.05071 0.000001000.00000 56 A35 0.02086 -0.05393 0.000001000.00000 57 A36 0.07167 -0.03245 0.000001000.00000 58 A37 -0.00714 -0.05761 0.000001000.00000 59 A38 0.01386 0.03839 0.000001000.00000 60 A39 -0.04880 0.01326 0.000001000.00000 61 A40 0.00133 -0.02330 0.000001000.00000 62 D1 -0.01113 -0.00869 0.000001000.00000 63 D2 0.01150 -0.02453 0.000001000.00000 64 D3 -0.04991 0.00950 0.000001000.00000 65 D4 -0.02727 -0.00635 0.000001000.00000 66 D5 -0.01287 0.00413 0.000001000.00000 67 D6 -0.17858 0.13377 0.000001000.00000 68 D7 -0.05849 -0.01294 0.000001000.00000 69 D8 -0.05274 0.02845 0.000001000.00000 70 D9 -0.21845 0.15809 0.000001000.00000 71 D10 -0.09836 0.01138 0.000001000.00000 72 D11 0.08906 -0.06489 0.000001000.00000 73 D12 0.25361 -0.17703 0.000001000.00000 74 D13 0.11582 -0.01640 0.000001000.00000 75 D14 0.11320 -0.08625 0.000001000.00000 76 D15 0.27776 -0.19840 0.000001000.00000 77 D16 0.13996 -0.03776 0.000001000.00000 78 D17 0.09004 -0.06398 0.000001000.00000 79 D18 0.05681 -0.08156 0.000001000.00000 80 D19 -0.07490 0.06726 0.000001000.00000 81 D20 -0.10814 0.04967 0.000001000.00000 82 D21 0.05476 0.00608 0.000001000.00000 83 D22 0.05582 -0.02243 0.000001000.00000 84 D23 0.06294 -0.00523 0.000001000.00000 85 D24 0.05223 -0.00544 0.000001000.00000 86 D25 0.05329 -0.03395 0.000001000.00000 87 D26 0.06041 -0.01675 0.000001000.00000 88 D27 0.05811 0.01362 0.000001000.00000 89 D28 0.05917 -0.01490 0.000001000.00000 90 D29 0.06629 0.00231 0.000001000.00000 91 D30 -0.05957 0.09447 0.000001000.00000 92 D31 -0.06507 0.08608 0.000001000.00000 93 D32 0.10315 -0.02087 0.000001000.00000 94 D33 0.09765 -0.02926 0.000001000.00000 95 D34 -0.06872 -0.03415 0.000001000.00000 96 D35 -0.00864 -0.01817 0.000001000.00000 97 D36 -0.02282 -0.03374 0.000001000.00000 98 D37 -0.07562 0.00637 0.000001000.00000 99 D38 -0.01553 0.02235 0.000001000.00000 100 D39 -0.02972 0.00678 0.000001000.00000 101 D40 -0.10284 -0.01902 0.000001000.00000 102 D41 -0.04276 -0.00303 0.000001000.00000 103 D42 -0.05694 -0.01860 0.000001000.00000 104 D43 -0.09723 -0.04804 0.000001000.00000 105 D44 -0.05344 0.00367 0.000001000.00000 106 D45 0.06448 -0.05272 0.000001000.00000 107 D46 -0.06564 -0.00102 0.000001000.00000 108 D47 0.08500 -0.12572 0.000001000.00000 109 D48 0.10653 -0.02812 0.000001000.00000 110 D49 -0.03890 -0.01891 0.000001000.00000 111 D50 0.11175 -0.14360 0.000001000.00000 112 D51 -0.01488 0.01495 0.000001000.00000 113 D52 0.00042 0.05743 0.000001000.00000 114 D53 -0.14501 0.06665 0.000001000.00000 115 D54 0.00564 -0.05805 0.000001000.00000 116 D55 0.14828 -0.15042 0.000001000.00000 117 D56 0.16358 -0.10793 0.000001000.00000 118 D57 0.01816 -0.09872 0.000001000.00000 119 D58 0.16880 -0.22341 0.000001000.00000 RFO step: Lambda0=1.026173007D-05 Lambda=-1.63310733D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07367756 RMS(Int)= 0.00433431 Iteration 2 RMS(Cart)= 0.00436897 RMS(Int)= 0.00151181 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00151178 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62177 -0.00104 0.00000 0.00105 0.00194 2.62371 R2 2.09660 -0.00008 0.00000 -0.00178 -0.00178 2.09483 R3 2.60851 0.00075 0.00000 -0.00142 -0.00044 2.60807 R4 2.10058 -0.00006 0.00000 -0.00109 -0.00109 2.09949 R5 2.60308 0.00095 0.00000 -0.00101 -0.00095 2.60213 R6 2.08626 0.00003 0.00000 -0.00037 -0.00037 2.08589 R7 2.06712 0.00004 0.00000 0.00416 0.00517 2.07230 R8 4.05733 -0.00138 0.00000 -0.05021 -0.05155 4.00579 R9 4.37840 0.00039 0.00000 0.02437 0.02394 4.40234 R10 5.77726 0.00345 0.00000 0.12121 0.11992 5.89718 R11 4.35082 -0.00109 0.00000 0.01303 0.01510 4.36592 R12 2.08302 0.00020 0.00000 0.00358 0.00358 2.08660 R13 2.06369 0.00010 0.00000 0.00097 0.00237 2.06606 R14 4.26479 -0.00293 0.00000 -0.07881 -0.08066 4.18412 R15 3.96383 0.00204 0.00000 0.05724 0.05923 4.02307 R16 4.15311 0.00009 0.00000 0.04765 0.04582 4.19893 R17 2.06687 -0.00013 0.00000 0.00158 0.00269 2.06956 R18 2.08662 0.00002 0.00000 -0.00090 -0.00093 2.08569 R19 2.59527 0.00112 0.00000 0.00515 0.00489 2.60016 R20 2.08361 -0.00005 0.00000 0.00079 0.00156 2.08516 R21 2.07148 0.00021 0.00000 0.00112 0.00112 2.07260 A1 2.01168 -0.00008 0.00000 0.00406 0.00547 2.01715 A2 2.22994 -0.00008 0.00000 -0.01407 -0.01757 2.21238 A3 2.02142 0.00008 0.00000 0.00940 0.01139 2.03281 A4 1.99731 -0.00021 0.00000 0.00124 0.00355 2.00086 A5 2.25873 0.00008 0.00000 -0.00726 -0.01171 2.24702 A6 2.01023 0.00003 0.00000 0.00416 0.00604 2.01627 A7 2.02916 0.00003 0.00000 0.00496 0.00678 2.03594 A8 2.19718 0.00008 0.00000 -0.00312 -0.00286 2.19432 A9 1.86771 -0.00171 0.00000 -0.06075 -0.06225 1.80547 A10 2.00919 -0.00058 0.00000 -0.01550 -0.01845 1.99075 A11 1.64788 0.00246 0.00000 0.07160 0.07307 1.72095 A12 1.47739 0.00083 0.00000 0.03517 0.03555 1.51293 A13 2.28420 0.00111 0.00000 0.07933 0.08061 2.36481 A14 1.30130 -0.00150 0.00000 -0.07404 -0.07261 1.22869 A15 0.87133 -0.00014 0.00000 -0.01437 -0.01337 0.85796 A16 1.39173 -0.00134 0.00000 -0.06282 -0.06332 1.32841 A17 0.64964 -0.00054 0.00000 -0.01699 -0.01662 0.63302 A18 2.01977 -0.00038 0.00000 -0.00843 -0.00818 2.01160 A19 2.21518 0.00064 0.00000 0.01509 0.01378 2.22896 A20 1.87948 -0.00050 0.00000 -0.01439 -0.01729 1.86219 A21 2.01775 -0.00082 0.00000 -0.02624 -0.02766 1.99009 A22 1.79457 0.00143 0.00000 0.03191 0.03377 1.82834 A23 1.27097 0.00131 0.00000 0.05770 0.05775 1.32873 A24 1.82505 -0.00094 0.00000 -0.02951 -0.03457 1.79048 A25 1.37596 -0.00154 0.00000 -0.06139 -0.06112 1.31483 A26 1.66267 0.00241 0.00000 0.07307 0.07521 1.73788 A27 1.52253 -0.00127 0.00000 -0.03528 -0.03465 1.48788 A28 1.73837 0.00027 0.00000 0.01584 0.01290 1.75127 A29 1.45783 -0.00027 0.00000 -0.01347 -0.01534 1.44249 A30 2.00761 0.00009 0.00000 0.00430 0.00468 2.01229 A31 2.16133 -0.00035 0.00000 -0.01464 -0.01719 2.14413 A32 2.08582 -0.00011 0.00000 -0.00395 -0.00341 2.08241 A33 1.88859 0.00008 0.00000 0.00710 0.00655 1.89514 A34 1.65845 0.00171 0.00000 0.04231 0.04001 1.69846 A35 1.38310 0.00002 0.00000 0.01042 0.01216 1.39526 A36 2.29518 -0.00022 0.00000 -0.02655 -0.03103 2.26415 A37 1.38172 0.00081 0.00000 0.06452 0.06657 1.44829 A38 2.04955 -0.00021 0.00000 -0.00975 -0.00948 2.04007 A39 2.18380 -0.00010 0.00000 -0.00183 -0.00208 2.18172 A40 2.02056 -0.00016 0.00000 -0.00363 -0.00530 2.01526 D1 0.08738 0.00029 0.00000 0.00727 0.00629 0.09367 D2 3.02036 -0.00034 0.00000 -0.00345 -0.00519 3.01517 D3 -2.82907 0.00071 0.00000 0.00915 0.00829 -2.82079 D4 0.10390 0.00008 0.00000 -0.00157 -0.00319 0.10071 D5 2.44883 0.00414 0.00000 0.16744 0.16681 2.61564 D6 -1.03708 0.00237 0.00000 0.11681 0.11585 -0.92123 D7 0.63488 0.00218 0.00000 0.11499 0.11356 0.74844 D8 -0.46655 0.00458 0.00000 0.16993 0.16951 -0.29705 D9 2.33072 0.00282 0.00000 0.11930 0.11855 2.44927 D10 -2.28050 0.00262 0.00000 0.11748 0.11626 -2.16424 D11 -2.33000 -0.00374 0.00000 -0.15717 -0.15682 -2.48682 D12 1.08771 -0.00108 0.00000 -0.06576 -0.06688 1.02084 D13 -0.33437 -0.00251 0.00000 -0.13186 -0.13104 -0.46541 D14 0.60171 -0.00440 0.00000 -0.16825 -0.16865 0.43306 D15 -2.26376 -0.00173 0.00000 -0.07684 -0.07871 -2.34247 D16 2.59734 -0.00317 0.00000 -0.14295 -0.14287 2.45447 D17 1.88257 -0.00197 0.00000 -0.08026 -0.08098 1.80159 D18 2.32132 -0.00105 0.00000 -0.03183 -0.03349 2.28783 D19 -1.59992 -0.00362 0.00000 -0.12689 -0.12653 -1.72645 D20 -1.16117 -0.00269 0.00000 -0.07846 -0.07904 -1.24021 D21 0.96998 -0.00114 0.00000 -0.06547 -0.06428 0.90570 D22 2.97520 -0.00118 0.00000 -0.06471 -0.06437 2.91082 D23 -1.22285 -0.00149 0.00000 -0.07398 -0.07325 -1.29610 D24 -1.11032 -0.00169 0.00000 -0.08324 -0.08140 -1.19172 D25 0.89490 -0.00173 0.00000 -0.08249 -0.08150 0.81340 D26 2.98004 -0.00205 0.00000 -0.09175 -0.09037 2.88967 D27 -3.11498 -0.00098 0.00000 -0.06430 -0.06373 3.10448 D28 -1.10976 -0.00101 0.00000 -0.06354 -0.06382 -1.17358 D29 0.97538 -0.00133 0.00000 -0.07281 -0.07270 0.90268 D30 -1.47826 -0.00146 0.00000 -0.08940 -0.08794 -1.56620 D31 -1.73702 -0.00018 0.00000 -0.01994 -0.01795 -1.75498 D32 1.93918 0.00114 0.00000 -0.00050 -0.00149 1.93770 D33 1.68042 0.00243 0.00000 0.06896 0.06850 1.74892 D34 -0.43848 0.00254 0.00000 0.14568 0.14575 -0.29273 D35 1.67418 0.00309 0.00000 0.15562 0.15564 1.82982 D36 -2.59644 0.00264 0.00000 0.14486 0.14456 -2.45188 D37 1.70251 0.00261 0.00000 0.14587 0.14555 1.84806 D38 -2.46801 0.00316 0.00000 0.15581 0.15544 -2.31257 D39 -0.45545 0.00271 0.00000 0.14506 0.14437 -0.31108 D40 -2.60532 0.00156 0.00000 0.11727 0.11850 -2.48682 D41 -0.49265 0.00210 0.00000 0.12721 0.12839 -0.36427 D42 1.51991 0.00166 0.00000 0.11645 0.11732 1.63722 D43 0.70506 0.00204 0.00000 0.14591 0.14379 0.84885 D44 -1.52537 0.00149 0.00000 0.09760 0.09696 -1.42841 D45 0.94105 0.00008 0.00000 -0.02400 -0.02629 0.91476 D46 -0.90789 -0.00197 0.00000 -0.07571 -0.07502 -0.98291 D47 2.50307 0.00013 0.00000 -0.00644 -0.00700 2.49607 D48 1.01366 -0.00126 0.00000 -0.10629 -0.10569 0.90797 D49 -0.50544 -0.00233 0.00000 -0.09616 -0.09635 -0.60180 D50 2.90551 -0.00023 0.00000 -0.02690 -0.02832 2.87718 D51 -0.85711 -0.00301 0.00000 -0.12189 -0.12365 -0.98076 D52 -1.18694 -0.00398 0.00000 -0.18373 -0.18172 -1.36866 D53 -2.70605 -0.00506 0.00000 -0.17359 -0.17238 -2.87843 D54 0.70491 -0.00296 0.00000 -0.10433 -0.10436 0.60055 D55 2.55137 -0.00127 0.00000 -0.05678 -0.05992 2.49145 D56 2.22154 -0.00224 0.00000 -0.11862 -0.11798 2.10355 D57 0.70243 -0.00332 0.00000 -0.10848 -0.10865 0.59379 D58 -2.16980 -0.00122 0.00000 -0.03922 -0.04062 -2.21042 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.330709 0.001800 NO RMS Displacement 0.074550 0.001200 NO Predicted change in Energy=-1.420695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064548 0.764921 1.225739 2 6 0 -0.248455 -0.584629 1.133998 3 1 0 -0.378618 1.301356 2.088693 4 1 0 -0.982836 -0.942045 1.887170 5 6 0 0.644395 1.546688 0.247282 6 1 0 0.375571 2.617254 0.244962 7 1 0 1.573822 1.317926 -0.287873 8 6 0 0.035599 -1.467946 0.116572 9 1 0 -0.754240 -2.209081 -0.098104 10 1 0 1.017998 -1.736619 -0.280971 11 6 0 -0.371814 0.960742 -1.518337 12 1 0 -1.406833 1.080890 -1.181170 13 1 0 0.084537 1.858818 -1.969290 14 1 0 1.303290 -0.298022 -1.824127 15 6 0 0.203623 -0.269693 -1.737717 16 1 0 -0.322740 -1.150215 -2.125700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388407 0.000000 3 H 1.108535 2.117859 0.000000 4 H 2.109085 1.111004 2.332067 0.000000 5 C 1.380130 2.475068 2.120740 3.395719 0.000000 6 H 2.118913 3.381101 2.387412 4.148581 1.103804 7 H 2.207881 2.993681 3.075770 4.046576 1.096611 8 C 2.493348 1.376986 3.424890 2.109218 3.078269 9 H 3.356734 2.100651 4.152871 2.366210 4.022596 10 H 3.071961 2.221062 4.098186 3.055408 3.346451 11 C 2.785446 3.072177 3.623083 3.948598 2.119770 12 H 2.838663 3.078278 3.434798 3.699560 2.542633 13 H 3.377161 3.963800 4.122196 4.884302 2.307392 14 H 3.459192 3.352694 4.549394 4.406230 2.850936 15 C 3.141948 2.924090 4.177153 3.872924 2.726489 16 H 3.879418 3.309235 4.875904 4.072123 3.720173 6 7 8 9 10 6 H 0.000000 7 H 1.846069 0.000000 8 C 4.101332 3.207926 0.000000 9 H 4.968669 4.230327 1.104180 0.000000 10 H 4.432327 3.104712 1.093312 1.843227 0.000000 11 C 2.532161 2.329618 2.955916 3.494438 3.276951 12 H 2.751587 3.120652 3.203328 3.524602 3.824725 13 H 2.358566 2.310345 3.926904 4.555512 4.080311 14 H 3.693322 2.246008 2.596550 3.296169 2.128916 15 C 3.506428 2.549515 2.214143 2.714233 2.221978 16 H 4.505719 3.614731 2.292847 2.327775 2.354671 11 12 13 14 15 11 C 0.000000 12 H 1.095163 0.000000 13 H 1.103701 1.857550 0.000000 14 H 2.117538 3.107983 2.481611 0.000000 15 C 1.375945 2.174255 2.144381 1.103421 0.000000 16 H 2.197144 2.654284 3.040497 1.860417 1.096772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124203 -0.990138 0.016445 2 6 0 -1.463218 0.347064 0.173400 3 1 0 -1.812707 -1.717348 0.491815 4 1 0 -2.335075 0.529014 0.837546 5 6 0 0.079614 -1.489180 -0.438025 6 1 0 0.386392 -2.474690 -0.046821 7 1 0 0.580380 -1.202723 -1.370619 8 6 0 -0.742426 1.466008 -0.179465 9 1 0 -0.812441 2.313122 0.525310 10 1 0 -0.381157 1.742756 -1.173561 11 6 0 1.517242 -0.291224 0.557743 12 1 0 1.165319 -0.403576 1.588719 13 1 0 2.246117 -1.049392 0.222963 14 1 0 1.538393 0.824632 -1.241808 15 6 0 1.393237 0.882506 -0.149509 16 1 0 1.463311 1.887995 0.282913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3373620 3.7331764 2.2923398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1569812005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002600 0.002426 -0.007547 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.144036277750 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0067 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.92D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.38D-02 Max=3.64D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.82D-03 Max=6.67D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.51D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.93D-04 Max=2.32D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.20D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.22D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.36D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=3.58D-07 Max=1.53D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.23D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.88D-09 Max=1.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 66.53 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099965 -0.000905416 0.001684136 2 6 -0.000841840 -0.000703310 0.002729253 3 1 -0.002857990 0.000093888 -0.001791426 4 1 -0.002280627 0.001380886 -0.001877167 5 6 -0.001911285 0.002449917 -0.004759547 6 1 0.005038724 0.001272926 0.002735093 7 1 0.001221091 -0.004324987 0.002253502 8 6 0.001559223 0.003018047 -0.006319937 9 1 0.003783765 -0.004396847 0.001118747 10 1 0.004840352 0.003357408 0.004726890 11 6 0.004929671 0.004996049 0.005504080 12 1 -0.003561932 -0.002374885 -0.005485820 13 1 -0.000122165 0.000876045 0.002678346 14 1 -0.000952394 -0.001653908 -0.007111560 15 6 -0.004779525 -0.004569658 0.001985736 16 1 -0.004165033 0.001483843 0.001929675 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111560 RMS 0.003325812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002901304 RMS 0.001288712 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07318 0.00156 0.00359 0.00558 0.00847 Eigenvalues --- 0.00900 0.01043 0.01379 0.01494 0.01695 Eigenvalues --- 0.01831 0.02047 0.02156 0.02398 0.02573 Eigenvalues --- 0.02837 0.03240 0.03703 0.03833 0.04284 Eigenvalues --- 0.04375 0.04710 0.05314 0.06042 0.06532 Eigenvalues --- 0.12155 0.12523 0.12884 0.24548 0.29572 Eigenvalues --- 0.30875 0.31456 0.33133 0.33956 0.34737 Eigenvalues --- 0.35307 0.35610 0.36356 0.46886 0.59090 Eigenvalues --- 0.60504 0.678451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D15 D12 1 0.47005 0.42590 -0.22756 -0.18878 -0.17733 A14 A25 R9 A15 D55 1 0.17200 0.16019 0.15422 0.14993 -0.14984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05152 0.12430 -0.00127 -0.07318 2 R2 -0.00361 0.00233 0.01043 0.00156 3 R3 0.01135 -0.11339 0.00462 0.00359 4 R4 -0.00420 0.00061 0.00215 0.00558 5 R5 0.04191 -0.10970 -0.00078 0.00847 6 R6 0.00054 0.00089 0.00118 0.00900 7 R7 -0.01588 -0.00712 0.00140 0.01043 8 R8 -0.32394 0.47005 -0.00503 0.01379 9 R9 -0.10244 0.15422 -0.00230 0.01494 10 R10 -0.03790 0.06164 -0.00417 0.01695 11 R11 -0.06271 0.01234 -0.00083 0.01831 12 R12 0.00139 0.00230 0.00116 0.02047 13 R13 0.01059 0.00536 0.00053 0.02156 14 R14 -0.36380 0.42590 -0.00116 0.02398 15 R15 0.03842 0.05681 -0.00098 0.02573 16 R16 -0.11586 0.11759 0.00043 0.02837 17 R17 -0.00554 -0.00493 0.00037 0.03240 18 R18 -0.02394 -0.00539 0.00031 0.03703 19 R19 0.05653 -0.12932 0.00010 0.03833 20 R20 -0.00328 -0.00597 -0.00009 0.04284 21 R21 0.00178 -0.00300 -0.00012 0.04375 22 A1 0.00777 -0.04247 -0.00010 0.04710 23 A2 0.00029 0.02998 0.00006 0.05314 24 A3 -0.00113 0.01102 0.00007 0.06042 25 A4 -0.00517 -0.03408 0.00006 0.06532 26 A5 0.02876 0.01399 -0.00008 0.12155 27 A6 -0.01902 0.01881 -0.00020 0.12523 28 A7 -0.01666 0.00447 -0.00010 0.12884 29 A8 -0.02060 0.04456 -0.00013 0.24548 30 A9 -0.00509 0.01396 -0.00033 0.29572 31 A10 -0.01219 -0.00447 -0.00018 0.30875 32 A11 0.03783 0.00461 -0.00009 0.31456 33 A12 0.10101 -0.13690 -0.00045 0.33133 34 A13 -0.15912 0.05620 -0.00019 0.33956 35 A14 -0.08418 0.17200 0.00015 0.34737 36 A15 -0.10286 0.14993 -0.00041 0.35307 37 A16 -0.06596 0.11935 -0.00003 0.35610 38 A17 -0.00321 -0.01688 -0.00023 0.36356 39 A18 -0.01932 0.02455 -0.00177 0.46886 40 A19 0.01269 0.00866 0.00020 0.59090 41 A20 -0.00935 0.00408 -0.00056 0.60504 42 A21 -0.03491 0.00178 0.00046 0.67845 43 A22 0.03187 0.02083 0.000001000.00000 44 A23 0.10059 -0.12905 0.000001000.00000 45 A24 -0.13094 0.14235 0.000001000.00000 46 A25 -0.13189 0.16019 0.000001000.00000 47 A26 0.04031 -0.04312 0.000001000.00000 48 A27 0.05350 -0.08451 0.000001000.00000 49 A28 0.03653 -0.02660 0.000001000.00000 50 A29 0.05096 -0.00608 0.000001000.00000 51 A30 -0.00694 -0.02173 0.000001000.00000 52 A31 -0.02866 0.03106 0.000001000.00000 53 A32 -0.00498 0.03803 0.000001000.00000 54 A33 0.01648 -0.01858 0.000001000.00000 55 A34 0.08876 -0.05256 0.000001000.00000 56 A35 0.00875 -0.05513 0.000001000.00000 57 A36 0.07899 -0.02923 0.000001000.00000 58 A37 -0.01995 -0.06417 0.000001000.00000 59 A38 0.01504 0.04453 0.000001000.00000 60 A39 -0.05209 0.01536 0.000001000.00000 61 A40 -0.00086 -0.02179 0.000001000.00000 62 D1 -0.01116 -0.00638 0.000001000.00000 63 D2 0.01197 -0.01224 0.000001000.00000 64 D3 -0.04834 0.00121 0.000001000.00000 65 D4 -0.02521 -0.00464 0.000001000.00000 66 D5 -0.03248 -0.00030 0.000001000.00000 67 D6 -0.18583 0.13370 0.000001000.00000 68 D7 -0.06771 -0.01594 0.000001000.00000 69 D8 -0.07096 0.01337 0.000001000.00000 70 D9 -0.22431 0.14737 0.000001000.00000 71 D10 -0.10619 -0.00227 0.000001000.00000 72 D11 0.10314 -0.05885 0.000001000.00000 73 D12 0.25086 -0.17733 0.000001000.00000 74 D13 0.12556 -0.01651 0.000001000.00000 75 D14 0.12796 -0.07030 0.000001000.00000 76 D15 0.27568 -0.18878 0.000001000.00000 77 D16 0.15038 -0.02796 0.000001000.00000 78 D17 0.09154 -0.06646 0.000001000.00000 79 D18 0.06337 -0.09464 0.000001000.00000 80 D19 -0.05920 0.06595 0.000001000.00000 81 D20 -0.08737 0.03777 0.000001000.00000 82 D21 0.05823 0.00489 0.000001000.00000 83 D22 0.05854 -0.02902 0.000001000.00000 84 D23 0.06239 -0.00426 0.000001000.00000 85 D24 0.06395 -0.00598 0.000001000.00000 86 D25 0.06426 -0.03990 0.000001000.00000 87 D26 0.06811 -0.01514 0.000001000.00000 88 D27 0.06203 0.01766 0.000001000.00000 89 D28 0.06233 -0.01625 0.000001000.00000 90 D29 0.06619 0.00851 0.000001000.00000 91 D30 -0.04341 0.09833 0.000001000.00000 92 D31 -0.06126 0.09131 0.000001000.00000 93 D32 0.10022 -0.02291 0.000001000.00000 94 D33 0.08236 -0.02993 0.000001000.00000 95 D34 -0.08666 -0.03991 0.000001000.00000 96 D35 -0.02195 -0.02185 0.000001000.00000 97 D36 -0.03439 -0.04015 0.000001000.00000 98 D37 -0.09706 0.00156 0.000001000.00000 99 D38 -0.03235 0.01962 0.000001000.00000 100 D39 -0.04479 0.00132 0.000001000.00000 101 D40 -0.12008 -0.02386 0.000001000.00000 102 D41 -0.05537 -0.00580 0.000001000.00000 103 D42 -0.06781 -0.02410 0.000001000.00000 104 D43 -0.10937 -0.05579 0.000001000.00000 105 D44 -0.05943 0.00190 0.000001000.00000 106 D45 0.07240 -0.04376 0.000001000.00000 107 D46 -0.05619 0.00995 0.000001000.00000 108 D47 0.07721 -0.12148 0.000001000.00000 109 D48 0.11286 -0.01332 0.000001000.00000 110 D49 -0.02930 -0.00564 0.000001000.00000 111 D50 0.10410 -0.13707 0.000001000.00000 112 D51 0.00627 0.01755 0.000001000.00000 113 D52 0.01983 0.06357 0.000001000.00000 114 D53 -0.12233 0.07126 0.000001000.00000 115 D54 0.01107 -0.06018 0.000001000.00000 116 D55 0.15419 -0.14984 0.000001000.00000 117 D56 0.16775 -0.10381 0.000001000.00000 118 D57 0.02559 -0.09613 0.000001000.00000 119 D58 0.15899 -0.22756 0.000001000.00000 RFO step: Lambda0=2.187708485D-05 Lambda=-1.18680635D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07636314 RMS(Int)= 0.00570889 Iteration 2 RMS(Cart)= 0.00515441 RMS(Int)= 0.00217124 Iteration 3 RMS(Cart)= 0.00001572 RMS(Int)= 0.00217118 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00217118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62371 -0.00121 0.00000 0.00137 0.00236 2.62607 R2 2.09483 -0.00021 0.00000 -0.00350 -0.00350 2.09133 R3 2.60807 0.00052 0.00000 -0.00020 0.00137 2.60944 R4 2.09949 -0.00021 0.00000 -0.00344 -0.00344 2.09605 R5 2.60213 0.00128 0.00000 0.00147 0.00109 2.60322 R6 2.08589 0.00000 0.00000 -0.00171 -0.00171 2.08417 R7 2.07230 -0.00008 0.00000 0.00278 0.00321 2.07551 R8 4.00579 -0.00100 0.00000 -0.02880 -0.02949 3.97629 R9 4.40234 0.00032 0.00000 0.03106 0.03051 4.43285 R10 5.89718 0.00174 0.00000 0.06559 0.06560 5.96278 R11 4.36592 0.00043 0.00000 0.07763 0.07922 4.44514 R12 2.08660 0.00003 0.00000 0.00044 0.00044 2.08703 R13 2.06606 -0.00028 0.00000 0.00043 0.00412 2.07018 R14 4.18412 -0.00166 0.00000 -0.04548 -0.04893 4.13519 R15 4.02307 0.00103 0.00000 0.02416 0.02710 4.05017 R16 4.19893 0.00060 0.00000 0.06585 0.06232 4.26125 R17 2.06956 -0.00002 0.00000 0.00225 0.00236 2.07192 R18 2.08569 0.00001 0.00000 -0.00083 -0.00076 2.08493 R19 2.60016 0.00135 0.00000 0.00488 0.00406 2.60422 R20 2.08516 -0.00021 0.00000 -0.00053 0.00084 2.08601 R21 2.07260 0.00012 0.00000 0.00038 0.00038 2.07297 A1 2.01715 0.00016 0.00000 0.01221 0.01379 2.03095 A2 2.21238 -0.00025 0.00000 -0.02472 -0.02875 2.18363 A3 2.03281 0.00008 0.00000 0.01411 0.01647 2.04928 A4 2.00086 -0.00005 0.00000 0.00998 0.01306 2.01392 A5 2.24702 -0.00011 0.00000 -0.02097 -0.02697 2.22005 A6 2.01627 0.00014 0.00000 0.01203 0.01462 2.03089 A7 2.03594 0.00012 0.00000 0.01181 0.01358 2.04953 A8 2.19432 -0.00018 0.00000 -0.01543 -0.01589 2.17843 A9 1.80547 -0.00100 0.00000 -0.04943 -0.04998 1.75549 A10 1.99075 -0.00023 0.00000 -0.00296 -0.00462 1.98612 A11 1.72095 0.00122 0.00000 0.04142 0.04200 1.76295 A12 1.51293 0.00066 0.00000 0.02939 0.02948 1.54241 A13 2.36481 0.00151 0.00000 0.11073 0.11373 2.47854 A14 1.22869 -0.00126 0.00000 -0.06965 -0.06700 1.16170 A15 0.85796 -0.00025 0.00000 -0.01678 -0.01534 0.84262 A16 1.32841 -0.00105 0.00000 -0.05643 -0.05609 1.27233 A17 0.63302 -0.00025 0.00000 -0.00769 -0.00758 0.62544 A18 2.01160 -0.00008 0.00000 0.00291 0.00334 2.01494 A19 2.22896 0.00008 0.00000 -0.00832 -0.00975 2.21921 A20 1.86219 -0.00037 0.00000 -0.01018 -0.01288 1.84931 A21 1.99009 -0.00041 0.00000 -0.01008 -0.00933 1.98076 A22 1.82834 0.00054 0.00000 0.00050 0.00190 1.83024 A23 1.32873 0.00107 0.00000 0.05288 0.05244 1.38117 A24 1.79048 -0.00074 0.00000 -0.02383 -0.03191 1.75857 A25 1.31483 -0.00106 0.00000 -0.05157 -0.05177 1.26306 A26 1.73788 0.00124 0.00000 0.03143 0.03371 1.77159 A27 1.48788 -0.00046 0.00000 -0.00968 -0.00869 1.47919 A28 1.75127 0.00017 0.00000 0.01775 0.01384 1.76511 A29 1.44249 -0.00025 0.00000 -0.00969 -0.01182 1.43067 A30 2.01229 0.00003 0.00000 0.00113 0.00083 2.01312 A31 2.14413 -0.00029 0.00000 -0.01343 -0.01472 2.12942 A32 2.08241 -0.00006 0.00000 -0.00047 0.00063 2.08304 A33 1.89514 -0.00003 0.00000 0.00502 0.00422 1.89936 A34 1.69846 0.00066 0.00000 0.01385 0.01007 1.70853 A35 1.39526 0.00040 0.00000 0.01925 0.02215 1.41740 A36 2.26415 -0.00075 0.00000 -0.05755 -0.06370 2.20046 A37 1.44829 0.00131 0.00000 0.09708 0.09902 1.54731 A38 2.04007 -0.00011 0.00000 -0.00549 -0.00490 2.03517 A39 2.18172 -0.00011 0.00000 -0.00427 -0.00358 2.17814 A40 2.01526 -0.00011 0.00000 -0.00251 -0.00408 2.01118 D1 0.09367 0.00009 0.00000 -0.00183 -0.00292 0.09075 D2 3.01517 -0.00006 0.00000 0.00619 0.00362 3.01879 D3 -2.82079 0.00015 0.00000 -0.01277 -0.01376 -2.83455 D4 0.10071 -0.00001 0.00000 -0.00475 -0.00722 0.09349 D5 2.61564 0.00269 0.00000 0.13871 0.13787 2.75350 D6 -0.92123 0.00175 0.00000 0.11861 0.11690 -0.80433 D7 0.74844 0.00178 0.00000 0.11424 0.11292 0.86136 D8 -0.29705 0.00274 0.00000 0.12795 0.12730 -0.16974 D9 2.44927 0.00180 0.00000 0.10785 0.10633 2.55561 D10 -2.16424 0.00183 0.00000 0.10348 0.10235 -2.06189 D11 -2.48682 -0.00241 0.00000 -0.13730 -0.13577 -2.62259 D12 1.02084 -0.00093 0.00000 -0.08347 -0.08492 0.93592 D13 -0.46541 -0.00204 0.00000 -0.14187 -0.14016 -0.60557 D14 0.43306 -0.00259 0.00000 -0.12948 -0.12940 0.30366 D15 -2.34247 -0.00111 0.00000 -0.07565 -0.07855 -2.42102 D16 2.45447 -0.00222 0.00000 -0.13405 -0.13379 2.32068 D17 1.80159 -0.00123 0.00000 -0.07485 -0.07509 1.72649 D18 2.28783 -0.00049 0.00000 -0.02867 -0.02992 2.25791 D19 -1.72645 -0.00208 0.00000 -0.09151 -0.09169 -1.81814 D20 -1.24021 -0.00134 0.00000 -0.04533 -0.04652 -1.28672 D21 0.90570 -0.00087 0.00000 -0.05899 -0.05768 0.84802 D22 2.91082 -0.00092 0.00000 -0.05969 -0.05861 2.85221 D23 -1.29610 -0.00105 0.00000 -0.06164 -0.05937 -1.35546 D24 -1.19172 -0.00113 0.00000 -0.07127 -0.07062 -1.26234 D25 0.81340 -0.00118 0.00000 -0.07197 -0.07155 0.74185 D26 2.88967 -0.00131 0.00000 -0.07392 -0.07230 2.81737 D27 3.10448 -0.00099 0.00000 -0.07253 -0.07217 3.03231 D28 -1.17358 -0.00104 0.00000 -0.07323 -0.07310 -1.24668 D29 0.90268 -0.00117 0.00000 -0.07518 -0.07385 0.82883 D30 -1.56620 -0.00153 0.00000 -0.11653 -0.11381 -1.68001 D31 -1.75498 -0.00031 0.00000 -0.02714 -0.02311 -1.77808 D32 1.93770 -0.00011 0.00000 -0.06552 -0.06603 1.87167 D33 1.74892 0.00110 0.00000 0.02387 0.02468 1.77360 D34 -0.29273 0.00234 0.00000 0.17338 0.17490 -0.11783 D35 1.82982 0.00252 0.00000 0.17562 0.17581 2.00562 D36 -2.45188 0.00234 0.00000 0.17233 0.17201 -2.27987 D37 1.84806 0.00234 0.00000 0.17187 0.17329 2.02135 D38 -2.31257 0.00252 0.00000 0.17411 0.17419 -2.13838 D39 -0.31108 0.00235 0.00000 0.17082 0.17040 -0.14069 D40 -2.48682 0.00202 0.00000 0.17105 0.17367 -2.31315 D41 -0.36427 0.00220 0.00000 0.17330 0.17457 -0.18969 D42 1.63722 0.00202 0.00000 0.17000 0.17077 1.80800 D43 0.84885 0.00228 0.00000 0.19679 0.19224 1.04109 D44 -1.42841 0.00157 0.00000 0.13846 0.13835 -1.29006 D45 0.91476 -0.00052 0.00000 -0.06016 -0.06441 0.85035 D46 -0.98291 -0.00126 0.00000 -0.07769 -0.07703 -1.05994 D47 2.49607 -0.00007 0.00000 -0.03369 -0.03457 2.46150 D48 0.90797 -0.00172 0.00000 -0.15555 -0.15177 0.75620 D49 -0.60180 -0.00165 0.00000 -0.10257 -0.10227 -0.70406 D50 2.87718 -0.00046 0.00000 -0.05857 -0.05981 2.81738 D51 -0.98076 -0.00209 0.00000 -0.10741 -0.11086 -1.09163 D52 -1.36866 -0.00290 0.00000 -0.17792 -0.17299 -1.54166 D53 -2.87843 -0.00283 0.00000 -0.12494 -0.12349 -3.00191 D54 0.60055 -0.00164 0.00000 -0.08094 -0.08103 0.51953 D55 2.49145 -0.00097 0.00000 -0.06151 -0.06661 2.42484 D56 2.10355 -0.00178 0.00000 -0.13202 -0.12874 1.97482 D57 0.59379 -0.00171 0.00000 -0.07904 -0.07923 0.51456 D58 -2.21042 -0.00052 0.00000 -0.03503 -0.03677 -2.24719 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.331215 0.001800 NO RMS Displacement 0.077456 0.001200 NO Predicted change in Energy=-1.058087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011142 0.780597 1.209188 2 6 0 -0.284229 -0.573794 1.111560 3 1 0 -0.499637 1.337990 2.017375 4 1 0 -1.073047 -0.939370 1.800331 5 6 0 0.681495 1.518220 0.253518 6 1 0 0.531825 2.610906 0.257819 7 1 0 1.602301 1.199042 -0.252971 8 6 0 0.112979 -1.443484 0.119821 9 1 0 -0.578968 -2.280057 -0.082858 10 1 0 1.135392 -1.628615 -0.227313 11 6 0 -0.387110 0.973053 -1.475174 12 1 0 -1.423278 1.110831 -1.144279 13 1 0 0.086921 1.861694 -1.925599 14 1 0 1.223679 -0.324155 -1.925589 15 6 0 0.138340 -0.275137 -1.730250 16 1 0 -0.439957 -1.137378 -2.084450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389658 0.000000 3 H 1.106683 2.126457 0.000000 4 H 2.117357 1.109182 2.358448 0.000000 5 C 1.380858 2.458736 2.130433 3.392757 0.000000 6 H 2.127498 3.396636 2.404218 4.190396 1.102898 7 H 2.201090 2.926413 3.097083 3.993288 1.098312 8 C 2.478635 1.377564 3.422369 2.117759 3.018737 9 H 3.374199 2.103531 4.184201 2.363886 4.016071 10 H 3.021883 2.218232 4.063581 3.076297 3.215554 11 C 2.720560 3.015712 3.513366 3.854453 2.104162 12 H 2.775864 3.037138 3.301631 3.605096 2.559271 13 H 3.316837 3.910715 4.020616 4.803545 2.284741 14 H 3.538016 3.400056 4.612972 4.419946 2.904620 15 C 3.125868 2.888537 4.129635 3.791262 2.728824 16 H 3.837991 3.249055 4.791240 3.941007 3.711596 6 7 8 9 10 6 H 0.000000 7 H 1.843959 0.000000 8 C 4.078303 3.056142 0.000000 9 H 5.027071 4.109867 1.104411 0.000000 10 H 4.309662 2.866061 1.095493 1.839640 0.000000 11 C 2.555439 2.345764 2.938324 3.543738 3.262491 12 H 2.835230 3.155367 3.237678 3.652068 3.859039 13 H 2.350866 2.352269 3.886981 4.581834 4.020662 14 H 3.722972 2.293717 2.582683 3.235853 2.143257 15 C 3.526541 2.549263 2.188251 2.692237 2.254958 16 H 4.525507 3.603331 2.293087 2.308985 2.484350 11 12 13 14 15 11 C 0.000000 12 H 1.096412 0.000000 13 H 1.103300 1.858751 0.000000 14 H 2.116663 3.110629 2.463768 0.000000 15 C 1.378092 2.168622 2.146357 1.103866 0.000000 16 H 2.197255 2.627791 3.049141 1.858562 1.096970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128849 -0.965135 0.060928 2 6 0 -1.429652 0.382924 0.213912 3 1 0 -1.778368 -1.678261 0.603444 4 1 0 -2.237956 0.610572 0.938554 5 6 0 0.031969 -1.461377 -0.498548 6 1 0 0.323304 -2.491713 -0.234132 7 1 0 0.482607 -1.099244 -1.432398 8 6 0 -0.697769 1.456690 -0.243315 9 1 0 -0.776927 2.377141 0.361851 10 1 0 -0.356625 1.636301 -1.268725 11 6 0 1.474822 -0.352216 0.557595 12 1 0 1.135255 -0.480749 1.592145 13 1 0 2.181820 -1.117267 0.194108 14 1 0 1.639824 0.863342 -1.167356 15 6 0 1.402618 0.862477 -0.089278 16 1 0 1.468231 1.839706 0.404751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414024 3.7983011 2.3518482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5412146876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.004001 -0.000264 0.012303 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.133496261366 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.80D-01 Max=3.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.15D-02 Max=2.92D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.73D-03 Max=4.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.41D-03 Max=1.27D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.22D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.02D-05 Max=3.57D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.22D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=2.23D-06 Max=1.29D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=3.16D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.75D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.35D-09 Max=1.80D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.87 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077773 -0.000602235 0.001089701 2 6 -0.001483769 -0.000245990 0.001938813 3 1 -0.001555971 0.000048105 -0.001338799 4 1 -0.001152739 0.000854282 -0.001280112 5 6 -0.001139643 0.002171189 -0.002279355 6 1 0.002820813 0.000329715 0.001400918 7 1 0.000319008 -0.003743895 0.002243645 8 6 0.001916448 -0.000256760 -0.004469726 9 1 0.003225722 -0.002495863 -0.000197534 10 1 0.003186900 0.004756168 0.004221086 11 6 0.004710958 0.004371066 0.002591750 12 1 -0.001919040 -0.001265642 -0.002929193 13 1 -0.000573835 0.000849581 0.001218863 14 1 -0.001570485 -0.002304245 -0.004733548 15 6 -0.003093493 -0.004139043 0.000602162 16 1 -0.003768647 0.001673566 0.001921329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756168 RMS 0.002454692 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002184308 RMS 0.000982390 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07260 0.00164 0.00388 0.00583 0.00863 Eigenvalues --- 0.00930 0.01048 0.01449 0.01591 0.01721 Eigenvalues --- 0.01892 0.02106 0.02197 0.02395 0.02550 Eigenvalues --- 0.02911 0.03447 0.03750 0.03869 0.04352 Eigenvalues --- 0.04384 0.04821 0.05396 0.06043 0.06715 Eigenvalues --- 0.12073 0.12355 0.13228 0.24346 0.29098 Eigenvalues --- 0.30720 0.31371 0.33142 0.34258 0.34989 Eigenvalues --- 0.35352 0.35767 0.36391 0.46448 0.58545 Eigenvalues --- 0.60433 0.682621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D15 D12 1 0.47487 0.42946 -0.22681 -0.17990 -0.17557 A14 R9 A25 A15 D55 1 0.17030 0.16554 0.15665 0.14566 -0.14514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05029 0.12330 -0.00119 -0.07260 2 R2 -0.00256 0.00260 0.00862 0.00164 3 R3 0.00476 -0.11460 0.00446 0.00388 4 R4 -0.00309 0.00069 0.00177 0.00583 5 R5 0.04413 -0.11146 -0.00052 0.00863 6 R6 0.00103 0.00070 0.00074 0.00930 7 R7 -0.01397 -0.01176 0.00055 0.01048 8 R8 -0.32064 0.47487 -0.00235 0.01449 9 R9 -0.10926 0.16554 0.00062 0.01591 10 R10 -0.04893 0.07206 -0.00171 0.01721 11 R11 -0.08050 0.00641 -0.00026 0.01892 12 R12 0.00157 0.00160 -0.00052 0.02106 13 R13 0.00798 0.00332 0.00004 0.02197 14 R14 -0.35650 0.42946 -0.00029 0.02395 15 R15 0.02571 0.05580 -0.00041 0.02550 16 R16 -0.12921 0.12556 0.00005 0.02911 17 R17 -0.00401 -0.00645 0.00012 0.03447 18 R18 -0.02627 -0.00552 0.00005 0.03750 19 R19 0.05361 -0.13252 -0.00001 0.03869 20 R20 -0.00680 -0.00608 0.00007 0.04352 21 R21 0.00189 -0.00354 0.00007 0.04384 22 A1 0.00482 -0.04422 -0.00001 0.04821 23 A2 0.00555 0.03511 0.00006 0.05396 24 A3 -0.00423 0.00936 -0.00016 0.06043 25 A4 -0.01250 -0.03310 0.00011 0.06715 26 A5 0.04301 0.01368 -0.00011 0.12073 27 A6 -0.02613 0.01935 -0.00018 0.12355 28 A7 -0.02126 0.00532 0.00016 0.13228 29 A8 -0.01047 0.04097 0.00025 0.24346 30 A9 -0.00451 0.00847 -0.00081 0.29098 31 A10 -0.01615 0.00158 -0.00028 0.30720 32 A11 0.03167 0.00463 -0.00010 0.31371 33 A12 0.09687 -0.13375 -0.00079 0.33142 34 A13 -0.16922 0.04460 -0.00027 0.34258 35 A14 -0.08400 0.17030 0.00042 0.34989 36 A15 -0.10164 0.14566 -0.00043 0.35352 37 A16 -0.06121 0.11402 -0.00001 0.35767 38 A17 -0.00266 -0.01802 -0.00039 0.36391 39 A18 -0.01959 0.02712 -0.00135 0.46448 40 A19 0.01648 0.01087 0.00037 0.58545 41 A20 -0.00972 0.00165 -0.00098 0.60433 42 A21 -0.03974 0.00448 0.00065 0.68262 43 A22 0.03014 0.01540 0.000001000.00000 44 A23 0.09209 -0.12817 0.000001000.00000 45 A24 -0.11755 0.14073 0.000001000.00000 46 A25 -0.12024 0.15665 0.000001000.00000 47 A26 0.03497 -0.04560 0.000001000.00000 48 A27 0.04843 -0.09293 0.000001000.00000 49 A28 0.03589 -0.01945 0.000001000.00000 50 A29 0.04803 0.00258 0.000001000.00000 51 A30 -0.00908 -0.01962 0.000001000.00000 52 A31 -0.02489 0.03098 0.000001000.00000 53 A32 -0.00846 0.04377 0.000001000.00000 54 A33 0.01956 -0.02157 0.000001000.00000 55 A34 0.08926 -0.05460 0.000001000.00000 56 A35 -0.00706 -0.05718 0.000001000.00000 57 A36 0.08994 -0.02274 0.000001000.00000 58 A37 -0.03556 -0.07080 0.000001000.00000 59 A38 0.01880 0.04873 0.000001000.00000 60 A39 -0.05566 0.01731 0.000001000.00000 61 A40 -0.00143 -0.02068 0.000001000.00000 62 D1 -0.00978 -0.00477 0.000001000.00000 63 D2 0.01144 -0.00358 0.000001000.00000 64 D3 -0.04319 -0.00643 0.000001000.00000 65 D4 -0.02197 -0.00524 0.000001000.00000 66 D5 -0.04444 -0.00301 0.000001000.00000 67 D6 -0.18602 0.13433 0.000001000.00000 68 D7 -0.07138 -0.01562 0.000001000.00000 69 D8 -0.07919 0.00126 0.000001000.00000 70 D9 -0.22077 0.13859 0.000001000.00000 71 D10 -0.10613 -0.01135 0.000001000.00000 72 D11 0.10851 -0.05021 0.000001000.00000 73 D12 0.24371 -0.17557 0.000001000.00000 74 D13 0.12859 -0.01534 0.000001000.00000 75 D14 0.13145 -0.05455 0.000001000.00000 76 D15 0.26665 -0.17990 0.000001000.00000 77 D16 0.15152 -0.01968 0.000001000.00000 78 D17 0.08642 -0.06345 0.000001000.00000 79 D18 0.06532 -0.10106 0.000001000.00000 80 D19 -0.05181 0.06989 0.000001000.00000 81 D20 -0.07291 0.03228 0.000001000.00000 82 D21 0.05566 0.00479 0.000001000.00000 83 D22 0.05495 -0.03180 0.000001000.00000 84 D23 0.05490 -0.00344 0.000001000.00000 85 D24 0.06940 -0.00532 0.000001000.00000 86 D25 0.06869 -0.04191 0.000001000.00000 87 D26 0.06863 -0.01356 0.000001000.00000 88 D27 0.06473 0.01959 0.000001000.00000 89 D28 0.06402 -0.01700 0.000001000.00000 90 D29 0.06396 0.01136 0.000001000.00000 91 D30 -0.02358 0.09766 0.000001000.00000 92 D31 -0.05478 0.09240 0.000001000.00000 93 D32 0.10568 -0.03015 0.000001000.00000 94 D33 0.07448 -0.03542 0.000001000.00000 95 D34 -0.10398 -0.04309 0.000001000.00000 96 D35 -0.03223 -0.02308 0.000001000.00000 97 D36 -0.04379 -0.04293 0.000001000.00000 98 D37 -0.11606 -0.00316 0.000001000.00000 99 D38 -0.04431 0.01685 0.000001000.00000 100 D39 -0.05588 -0.00301 0.000001000.00000 101 D40 -0.14114 -0.02690 0.000001000.00000 102 D41 -0.06939 -0.00689 0.000001000.00000 103 D42 -0.08095 -0.02674 0.000001000.00000 104 D43 -0.12060 -0.05788 0.000001000.00000 105 D44 -0.06698 0.00247 0.000001000.00000 106 D45 0.08271 -0.03469 0.000001000.00000 107 D46 -0.05095 0.02091 0.000001000.00000 108 D47 0.06705 -0.11636 0.000001000.00000 109 D48 0.11552 -0.00309 0.000001000.00000 110 D49 -0.02399 0.00724 0.000001000.00000 111 D50 0.09401 -0.13002 0.000001000.00000 112 D51 0.02301 0.02339 0.000001000.00000 113 D52 0.02885 0.06866 0.000001000.00000 114 D53 -0.11066 0.07899 0.000001000.00000 115 D54 0.00735 -0.05828 0.000001000.00000 116 D55 0.15762 -0.14514 0.000001000.00000 117 D56 0.16347 -0.09987 0.000001000.00000 118 D57 0.02396 -0.08954 0.000001000.00000 119 D58 0.14196 -0.22681 0.000001000.00000 RFO step: Lambda0=1.956753868D-05 Lambda=-9.11084912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07559523 RMS(Int)= 0.00667651 Iteration 2 RMS(Cart)= 0.00559331 RMS(Int)= 0.00260027 Iteration 3 RMS(Cart)= 0.00002400 RMS(Int)= 0.00260015 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00260015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 -0.00088 0.00000 0.00266 0.00351 2.62958 R2 2.09133 -0.00024 0.00000 -0.00405 -0.00405 2.08728 R3 2.60944 0.00004 0.00000 0.00032 0.00180 2.61124 R4 2.09605 -0.00026 0.00000 -0.00456 -0.00456 2.09149 R5 2.60322 0.00138 0.00000 0.00248 0.00206 2.60528 R6 2.08417 -0.00005 0.00000 -0.00269 -0.00269 2.08148 R7 2.07551 0.00001 0.00000 0.00259 0.00219 2.07770 R8 3.97629 -0.00058 0.00000 -0.01500 -0.01444 3.96185 R9 4.43285 0.00028 0.00000 0.02787 0.02759 4.46044 R10 5.96278 0.00072 0.00000 0.01728 0.01807 5.98085 R11 4.44514 0.00096 0.00000 0.09477 0.09574 4.54089 R12 2.08703 -0.00009 0.00000 -0.00209 -0.00209 2.08495 R13 2.07018 -0.00091 0.00000 -0.00092 0.00455 2.07473 R14 4.13519 -0.00103 0.00000 -0.02456 -0.02907 4.10613 R15 4.05017 0.00051 0.00000 0.01078 0.01512 4.06529 R16 4.26125 0.00050 0.00000 0.06388 0.05828 4.31953 R17 2.07192 0.00012 0.00000 0.00263 0.00219 2.07411 R18 2.08493 -0.00003 0.00000 -0.00127 -0.00130 2.08363 R19 2.60422 0.00142 0.00000 0.00395 0.00258 2.60679 R20 2.08601 -0.00044 0.00000 -0.00243 -0.00051 2.08550 R21 2.07297 0.00005 0.00000 0.00017 0.00017 2.07314 A1 2.03095 0.00026 0.00000 0.01564 0.01716 2.04811 A2 2.18363 -0.00031 0.00000 -0.02893 -0.03282 2.15080 A3 2.04928 0.00005 0.00000 0.01553 0.01783 2.06711 A4 2.01392 -0.00001 0.00000 0.01510 0.01799 2.03191 A5 2.22005 -0.00009 0.00000 -0.02869 -0.03447 2.18559 A6 2.03089 0.00011 0.00000 0.01618 0.01864 2.04953 A7 2.04953 0.00019 0.00000 0.01618 0.01777 2.06730 A8 2.17843 -0.00034 0.00000 -0.02366 -0.02491 2.15352 A9 1.75549 -0.00054 0.00000 -0.03610 -0.03543 1.72006 A10 1.98612 0.00001 0.00000 0.00598 0.00520 1.99133 A11 1.76295 0.00051 0.00000 0.01966 0.01974 1.78270 A12 1.54241 0.00042 0.00000 0.02149 0.02124 1.56366 A13 2.47854 0.00156 0.00000 0.11890 0.12277 2.60131 A14 1.16170 -0.00091 0.00000 -0.05482 -0.05211 1.10959 A15 0.84262 -0.00027 0.00000 -0.01748 -0.01573 0.82688 A16 1.27233 -0.00072 0.00000 -0.04086 -0.04015 1.23218 A17 0.62544 -0.00007 0.00000 -0.00015 -0.00060 0.62484 A18 2.01494 0.00017 0.00000 0.01319 0.01328 2.02821 A19 2.21921 -0.00029 0.00000 -0.02412 -0.02444 2.19477 A20 1.84931 -0.00037 0.00000 -0.01181 -0.01392 1.83539 A21 1.98076 -0.00010 0.00000 0.00308 0.00435 1.98510 A22 1.83024 0.00005 0.00000 -0.01522 -0.01395 1.81629 A23 1.38117 0.00085 0.00000 0.04346 0.04198 1.42315 A24 1.75857 -0.00059 0.00000 -0.02599 -0.03612 1.72245 A25 1.26306 -0.00064 0.00000 -0.03961 -0.03969 1.22337 A26 1.77159 0.00037 0.00000 -0.00357 -0.00113 1.77045 A27 1.47919 -0.00005 0.00000 0.00776 0.00857 1.48776 A28 1.76511 0.00024 0.00000 0.02230 0.01812 1.78323 A29 1.43067 -0.00003 0.00000 0.00394 0.00141 1.43208 A30 2.01312 -0.00002 0.00000 -0.00062 -0.00088 2.01224 A31 2.12942 -0.00025 0.00000 -0.01278 -0.01366 2.11576 A32 2.08304 0.00007 0.00000 0.00421 0.00551 2.08855 A33 1.89936 -0.00006 0.00000 0.00452 0.00286 1.90222 A34 1.70853 0.00006 0.00000 -0.00630 -0.01069 1.69784 A35 1.41740 0.00051 0.00000 0.02256 0.02639 1.44380 A36 2.20046 -0.00105 0.00000 -0.08077 -0.08676 2.11369 A37 1.54731 0.00137 0.00000 0.11293 0.11396 1.66127 A38 2.03517 0.00002 0.00000 0.00233 0.00328 2.03845 A39 2.17814 -0.00014 0.00000 -0.01027 -0.00925 2.16889 A40 2.01118 -0.00007 0.00000 -0.00001 -0.00146 2.00972 D1 0.09075 -0.00004 0.00000 -0.00895 -0.00985 0.08090 D2 3.01879 0.00001 0.00000 0.00860 0.00577 3.02456 D3 -2.83455 -0.00011 0.00000 -0.02372 -0.02471 -2.85926 D4 0.09349 -0.00006 0.00000 -0.00617 -0.00909 0.08440 D5 2.75350 0.00160 0.00000 0.10331 0.10287 2.85638 D6 -0.80433 0.00120 0.00000 0.10113 0.09925 -0.70508 D7 0.86136 0.00125 0.00000 0.09601 0.09494 0.95630 D8 -0.16974 0.00152 0.00000 0.08846 0.08803 -0.08172 D9 2.55561 0.00111 0.00000 0.08628 0.08440 2.64001 D10 -2.06189 0.00116 0.00000 0.08116 0.08010 -1.98179 D11 -2.62259 -0.00147 0.00000 -0.11495 -0.11256 -2.73515 D12 0.93592 -0.00081 0.00000 -0.09389 -0.09534 0.84058 D13 -0.60557 -0.00155 0.00000 -0.13439 -0.13191 -0.73748 D14 0.30366 -0.00143 0.00000 -0.09744 -0.09695 0.20671 D15 -2.42102 -0.00077 0.00000 -0.07637 -0.07973 -2.50075 D16 2.32068 -0.00151 0.00000 -0.11688 -0.11630 2.20437 D17 1.72649 -0.00078 0.00000 -0.06012 -0.05959 1.66690 D18 2.25791 -0.00026 0.00000 -0.02575 -0.02582 2.23209 D19 -1.81814 -0.00113 0.00000 -0.05976 -0.06004 -1.87817 D20 -1.28672 -0.00061 0.00000 -0.02539 -0.02627 -1.31299 D21 0.84802 -0.00052 0.00000 -0.03764 -0.03597 0.81205 D22 2.85221 -0.00055 0.00000 -0.03683 -0.03529 2.81691 D23 -1.35546 -0.00048 0.00000 -0.03110 -0.02779 -1.38326 D24 -1.26234 -0.00071 0.00000 -0.04934 -0.04922 -1.31156 D25 0.74185 -0.00074 0.00000 -0.04853 -0.04855 0.69331 D26 2.81737 -0.00068 0.00000 -0.04280 -0.04105 2.77632 D27 3.03231 -0.00083 0.00000 -0.06083 -0.06059 2.97172 D28 -1.24668 -0.00086 0.00000 -0.06002 -0.05992 -1.30660 D29 0.82883 -0.00080 0.00000 -0.05429 -0.05241 0.77641 D30 -1.68001 -0.00134 0.00000 -0.12254 -0.11846 -1.79847 D31 -1.77808 -0.00018 0.00000 -0.01796 -0.01321 -1.79129 D32 1.87167 -0.00075 0.00000 -0.10401 -0.10361 1.76806 D33 1.77360 0.00042 0.00000 0.00057 0.00164 1.77523 D34 -0.11783 0.00204 0.00000 0.18590 0.18813 0.07030 D35 2.00562 0.00208 0.00000 0.18713 0.18768 2.19330 D36 -2.27987 0.00204 0.00000 0.18964 0.18937 -2.09050 D37 2.02135 0.00209 0.00000 0.18749 0.18969 2.21104 D38 -2.13838 0.00212 0.00000 0.18872 0.18923 -1.94914 D39 -0.14069 0.00208 0.00000 0.19124 0.19093 0.05024 D40 -2.31315 0.00215 0.00000 0.20133 0.20409 -2.10906 D41 -0.18969 0.00218 0.00000 0.20256 0.20363 0.01394 D42 1.80800 0.00215 0.00000 0.20507 0.20532 2.01332 D43 1.04109 0.00210 0.00000 0.21231 0.20648 1.24757 D44 -1.29006 0.00164 0.00000 0.16904 0.17011 -1.11995 D45 0.85035 -0.00093 0.00000 -0.09128 -0.09614 0.75420 D46 -1.05994 -0.00099 0.00000 -0.08766 -0.08650 -1.14644 D47 2.46150 -0.00038 0.00000 -0.06316 -0.06406 2.39744 D48 0.75620 -0.00162 0.00000 -0.16901 -0.16273 0.59347 D49 -0.70406 -0.00127 0.00000 -0.10802 -0.10654 -0.81060 D50 2.81738 -0.00067 0.00000 -0.08352 -0.08410 2.73327 D51 -1.09163 -0.00146 0.00000 -0.09762 -0.10183 -1.19346 D52 -1.54166 -0.00186 0.00000 -0.15499 -0.14838 -1.69003 D53 -3.00191 -0.00152 0.00000 -0.09400 -0.09219 -3.09410 D54 0.51953 -0.00091 0.00000 -0.06950 -0.06976 0.44977 D55 2.42484 -0.00084 0.00000 -0.06885 -0.07463 2.35021 D56 1.97482 -0.00123 0.00000 -0.12622 -0.12118 1.85364 D57 0.51456 -0.00089 0.00000 -0.06523 -0.06499 0.44957 D58 -2.24719 -0.00029 0.00000 -0.04073 -0.04256 -2.28974 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.350362 0.001800 NO RMS Displacement 0.077063 0.001200 NO Predicted change in Energy=-8.147405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044274 0.790953 1.196591 2 6 0 -0.318004 -0.569422 1.092836 3 1 0 -0.608241 1.365809 1.952561 4 1 0 -1.140129 -0.955935 1.725020 5 6 0 0.706785 1.485296 0.267508 6 1 0 0.653236 2.585465 0.266058 7 1 0 1.614393 1.079469 -0.201949 8 6 0 0.189013 -1.411077 0.125755 9 1 0 -0.393565 -2.325506 -0.078469 10 1 0 1.242654 -1.482016 -0.174573 11 6 0 -0.386238 0.988370 -1.451144 12 1 0 -1.415582 1.162792 -1.112483 13 1 0 0.112986 1.858535 -1.908678 14 1 0 1.129836 -0.380102 -2.018746 15 6 0 0.069590 -0.283822 -1.727996 16 1 0 -0.574612 -1.118466 -2.031164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391515 0.000000 3 H 1.104540 2.137401 0.000000 4 H 2.128791 1.106770 2.392733 0.000000 5 C 1.381809 2.439923 2.140789 3.390434 0.000000 6 H 2.138384 3.402967 2.433758 4.229213 1.101473 7 H 2.188682 2.851222 3.108699 3.929818 1.099471 8 C 2.459684 1.378656 3.418176 2.128713 2.945701 9 H 3.385276 2.112225 4.218646 2.384461 3.981542 10 H 2.950027 2.207896 4.007570 3.092389 3.047545 11 C 2.677016 2.983824 3.431757 3.799565 2.096521 12 H 2.711194 3.011424 3.176084 3.551944 2.552024 13 H 3.287424 3.884561 3.958802 4.763959 2.286414 14 H 3.617774 3.437153 4.673370 4.415892 2.980878 15 C 3.117902 2.861623 4.089894 3.720010 2.741866 16 H 3.787550 3.182243 4.694977 3.801992 3.702086 6 7 8 9 10 6 H 0.000000 7 H 1.846857 0.000000 8 C 4.025859 2.888237 0.000000 9 H 5.033104 3.954870 1.103306 0.000000 10 H 4.133519 2.588464 1.097902 1.843345 0.000000 11 C 2.565152 2.360364 2.928288 3.586929 3.222690 12 H 2.864330 3.164928 3.276089 3.779144 3.865347 13 H 2.355796 2.402935 3.851631 4.594830 3.929702 14 H 3.773866 2.380314 2.558699 3.141659 2.151259 15 C 3.542556 2.563942 2.172868 2.665318 2.285798 16 H 4.528128 3.601206 2.306738 2.302768 2.623271 11 12 13 14 15 11 C 0.000000 12 H 1.097572 0.000000 13 H 1.102611 1.858630 0.000000 14 H 2.119756 3.111428 2.461218 0.000000 15 C 1.379456 2.162703 2.150401 1.103597 0.000000 16 H 2.193322 2.599104 3.057831 1.857546 1.097059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166958 -0.901964 0.109273 2 6 0 -1.385727 0.464328 0.256582 3 1 0 -1.799210 -1.584207 0.704933 4 1 0 -2.126497 0.764726 1.022061 5 6 0 -0.071138 -1.426800 -0.548848 6 1 0 0.176011 -2.488688 -0.392152 7 1 0 0.336493 -1.003460 -1.478072 8 6 0 -0.610904 1.458485 -0.301984 9 1 0 -0.645704 2.441785 0.197209 10 1 0 -0.285468 1.505877 -1.349474 11 6 0 1.438110 -0.457936 0.536912 12 1 0 1.099857 -0.616527 1.568948 13 1 0 2.102983 -1.239674 0.133702 14 1 0 1.752447 0.869258 -1.085775 15 6 0 1.441741 0.800052 -0.029083 16 1 0 1.518346 1.733914 0.541506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694927 3.8258170 2.4045761 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8800047810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.004285 -0.002680 0.028280 Ang= -3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.125412398444 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.71D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.98D-02 Max=2.30D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.12D-03 Max=5.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.32D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.19D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.10D-05 Max=4.08D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.21D-05 Max=1.38D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.12D-06 Max=1.34D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.87D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.45D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.52 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343387 -0.000358959 0.000758396 2 6 -0.001493738 -0.000316043 0.001168370 3 1 -0.000810900 0.000015213 -0.000919503 4 1 -0.000609676 0.000536573 -0.000855868 5 6 -0.000980481 0.001781358 -0.000746349 6 1 0.001395834 0.000008846 0.000779806 7 1 -0.000083254 -0.002538397 0.001568937 8 6 0.002259279 -0.001677633 -0.003065717 9 1 0.002762684 -0.001462686 -0.000709847 10 1 0.001009001 0.004646683 0.003409511 11 6 0.004034363 0.003430850 0.000867418 12 1 -0.001092738 -0.000509142 -0.001675812 13 1 -0.000265082 0.000639884 0.000654230 14 1 -0.001813631 -0.002268220 -0.003350026 15 6 -0.001491450 -0.003540663 0.000000720 16 1 -0.003163597 0.001612335 0.002115734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646683 RMS 0.001886751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001963632 RMS 0.000768027 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07152 0.00172 0.00446 0.00642 0.00888 Eigenvalues --- 0.00960 0.01066 0.01472 0.01647 0.01712 Eigenvalues --- 0.01939 0.02145 0.02218 0.02388 0.02565 Eigenvalues --- 0.02972 0.03608 0.03832 0.03941 0.04381 Eigenvalues --- 0.04440 0.04946 0.05439 0.05980 0.06928 Eigenvalues --- 0.11851 0.12094 0.13620 0.24350 0.28709 Eigenvalues --- 0.30550 0.31404 0.33185 0.34635 0.35254 Eigenvalues --- 0.35581 0.35987 0.36451 0.45893 0.57997 Eigenvalues --- 0.60240 0.689031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D12 1 0.47895 0.43549 -0.22208 0.17547 -0.17181 D15 A14 A25 A15 A24 1 -0.17154 0.16714 0.15491 0.14137 0.13981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04954 0.12252 -0.00082 -0.07152 2 R2 -0.00141 0.00272 0.00653 0.00172 3 R3 -0.00227 -0.11595 0.00406 0.00446 4 R4 -0.00179 0.00080 0.00119 0.00642 5 R5 0.04465 -0.11298 -0.00070 0.00888 6 R6 0.00162 0.00029 0.00030 0.00960 7 R7 -0.01336 -0.01441 0.00010 0.01066 8 R8 -0.31869 0.47895 -0.00100 0.01472 9 R9 -0.11456 0.17547 -0.00004 0.01647 10 R10 -0.05285 0.07542 -0.00053 0.01712 11 R11 -0.09787 0.00421 -0.00002 0.01939 12 R12 0.00207 0.00092 -0.00013 0.02145 13 R13 0.00190 0.00170 -0.00007 0.02218 14 R14 -0.35853 0.43549 -0.00003 0.02388 15 R15 0.01905 0.05329 -0.00016 0.02565 16 R16 -0.14221 0.13335 0.00001 0.02972 17 R17 -0.00252 -0.00711 0.00006 0.03608 18 R18 -0.02786 -0.00555 -0.00003 0.03832 19 R19 0.05022 -0.13450 -0.00006 0.03941 20 R20 -0.01064 -0.00609 0.00014 0.04381 21 R21 0.00207 -0.00363 0.00009 0.04440 22 A1 0.00327 -0.04517 0.00006 0.04946 23 A2 0.00751 0.03721 -0.00015 0.05439 24 A3 -0.00600 0.00944 -0.00021 0.05980 25 A4 -0.01910 -0.03311 0.00033 0.06928 26 A5 0.05331 0.01384 -0.00010 0.11851 27 A6 -0.03091 0.01991 -0.00011 0.12094 28 A7 -0.02528 0.00697 0.00014 0.13620 29 A8 0.00069 0.03717 0.00057 0.24350 30 A9 -0.00809 0.00363 -0.00130 0.28709 31 A10 -0.01929 0.00539 -0.00019 0.30550 32 A11 0.02789 0.00327 0.00005 0.31404 33 A12 0.09406 -0.13099 -0.00102 0.33185 34 A13 -0.17385 0.03888 -0.00027 0.34635 35 A14 -0.08724 0.16714 -0.00055 0.35254 36 A15 -0.10057 0.14137 -0.00027 0.35581 37 A16 -0.06092 0.11092 0.00004 0.35987 38 A17 -0.00222 -0.01765 -0.00047 0.36451 39 A18 -0.05930 0.02807 -0.00094 0.45893 40 A19 0.02216 0.01354 0.00030 0.57997 41 A20 -0.00977 -0.00033 -0.00104 0.60240 42 A21 -0.00105 0.00577 0.00099 0.68903 43 A22 0.02751 0.00994 0.000001000.00000 44 A23 0.08849 -0.12838 0.000001000.00000 45 A24 -0.10361 0.13981 0.000001000.00000 46 A25 -0.11387 0.15491 0.000001000.00000 47 A26 0.03302 -0.05068 0.000001000.00000 48 A27 0.04010 -0.09846 0.000001000.00000 49 A28 0.03394 -0.01205 0.000001000.00000 50 A29 0.04267 0.01066 0.000001000.00000 51 A30 -0.00927 -0.01814 0.000001000.00000 52 A31 -0.01934 0.03051 0.000001000.00000 53 A32 -0.01269 0.04789 0.000001000.00000 54 A33 0.02355 -0.02252 0.000001000.00000 55 A34 0.09645 -0.05695 0.000001000.00000 56 A35 -0.02239 -0.05977 0.000001000.00000 57 A36 0.09799 -0.01544 0.000001000.00000 58 A37 -0.04624 -0.07713 0.000001000.00000 59 A38 -0.01415 0.05116 0.000001000.00000 60 A39 -0.05787 0.01906 0.000001000.00000 61 A40 0.03696 -0.01991 0.000001000.00000 62 D1 -0.00537 -0.00404 0.000001000.00000 63 D2 0.01037 0.00160 0.000001000.00000 64 D3 -0.03237 -0.01316 0.000001000.00000 65 D4 -0.01664 -0.00752 0.000001000.00000 66 D5 -0.04797 -0.00467 0.000001000.00000 67 D6 -0.17644 0.13578 0.000001000.00000 68 D7 -0.06737 -0.01322 0.000001000.00000 69 D8 -0.07628 -0.00800 0.000001000.00000 70 D9 -0.20475 0.13244 0.000001000.00000 71 D10 -0.09568 -0.01656 0.000001000.00000 72 D11 0.12106 -0.03986 0.000001000.00000 73 D12 0.22832 -0.17181 0.000001000.00000 74 D13 0.11750 -0.01320 0.000001000.00000 75 D14 0.13827 -0.03959 0.000001000.00000 76 D15 0.24553 -0.17154 0.000001000.00000 77 D16 0.13471 -0.01293 0.000001000.00000 78 D17 0.07442 -0.05907 0.000001000.00000 79 D18 0.06197 -0.10368 0.000001000.00000 80 D19 -0.05059 0.07582 0.000001000.00000 81 D20 -0.06305 0.03122 0.000001000.00000 82 D21 0.04603 0.00548 0.000001000.00000 83 D22 0.04403 -0.03129 0.000001000.00000 84 D23 0.03997 -0.00234 0.000001000.00000 85 D24 0.06721 -0.00423 0.000001000.00000 86 D25 0.06522 -0.04100 0.000001000.00000 87 D26 0.06116 -0.01206 0.000001000.00000 88 D27 0.06255 0.02050 0.000001000.00000 89 D28 0.06056 -0.01627 0.000001000.00000 90 D29 0.05650 0.01268 0.000001000.00000 91 D30 0.00864 0.09416 0.000001000.00000 92 D31 -0.05051 0.09072 0.000001000.00000 93 D32 0.12632 -0.03973 0.000001000.00000 94 D33 0.06717 -0.04317 0.000001000.00000 95 D34 -0.11073 -0.04345 0.000001000.00000 96 D35 -0.07145 -0.02192 0.000001000.00000 97 D36 -0.04381 -0.04229 0.000001000.00000 98 D37 -0.16955 -0.00687 0.000001000.00000 99 D38 -0.13027 0.01467 0.000001000.00000 100 D39 -0.10264 -0.00571 0.000001000.00000 101 D40 -0.15366 -0.02839 0.000001000.00000 102 D41 -0.11438 -0.00685 0.000001000.00000 103 D42 -0.08675 -0.02723 0.000001000.00000 104 D43 -0.12159 -0.05527 0.000001000.00000 105 D44 -0.07034 0.00357 0.000001000.00000 106 D45 0.08730 -0.02613 0.000001000.00000 107 D46 -0.04026 0.03184 0.000001000.00000 108 D47 0.05265 -0.11062 0.000001000.00000 109 D48 0.10447 0.00224 0.000001000.00000 110 D49 -0.01530 0.01934 0.000001000.00000 111 D50 0.07761 -0.12311 0.000001000.00000 112 D51 0.02977 0.03227 0.000001000.00000 113 D52 0.02198 0.07313 0.000001000.00000 114 D53 -0.09779 0.09023 0.000001000.00000 115 D54 -0.00488 -0.05222 0.000001000.00000 116 D55 0.15096 -0.13759 0.000001000.00000 117 D56 0.14318 -0.09673 0.000001000.00000 118 D57 0.02340 -0.07962 0.000001000.00000 119 D58 0.11631 -0.22208 0.000001000.00000 RFO step: Lambda0=9.494407754D-06 Lambda=-6.74025248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07159902 RMS(Int)= 0.00644423 Iteration 2 RMS(Cart)= 0.00513196 RMS(Int)= 0.00258550 Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.00258539 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00258539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00030 0.00000 0.00384 0.00467 2.63425 R2 2.08728 -0.00021 0.00000 -0.00344 -0.00344 2.08384 R3 2.61124 -0.00013 0.00000 0.00086 0.00200 2.61324 R4 2.09149 -0.00022 0.00000 -0.00421 -0.00421 2.08728 R5 2.60528 0.00122 0.00000 0.00237 0.00225 2.60754 R6 2.08148 -0.00006 0.00000 -0.00270 -0.00270 2.07878 R7 2.07770 0.00019 0.00000 0.00307 0.00195 2.07965 R8 3.96185 -0.00026 0.00000 -0.00848 -0.00700 3.95485 R9 4.46044 0.00025 0.00000 0.01868 0.01846 4.47890 R10 5.98085 0.00025 0.00000 -0.01347 -0.01231 5.96853 R11 4.54089 0.00080 0.00000 0.06612 0.06677 4.60766 R12 2.08495 -0.00012 0.00000 -0.00309 -0.00309 2.08186 R13 2.07473 -0.00138 0.00000 -0.00205 0.00368 2.07841 R14 4.10613 -0.00061 0.00000 -0.01409 -0.01885 4.08728 R15 4.06529 0.00042 0.00000 0.02147 0.02700 4.09229 R16 4.31953 0.00024 0.00000 0.05494 0.04791 4.36744 R17 2.07411 0.00016 0.00000 0.00269 0.00201 2.07612 R18 2.08363 0.00002 0.00000 -0.00132 -0.00157 2.08206 R19 2.60679 0.00154 0.00000 0.00362 0.00202 2.60881 R20 2.08550 -0.00060 0.00000 -0.00392 -0.00177 2.08373 R21 2.07314 0.00005 0.00000 0.00072 0.00072 2.07386 A1 2.04811 0.00022 0.00000 0.01313 0.01440 2.06251 A2 2.15080 -0.00025 0.00000 -0.02433 -0.02751 2.12329 A3 2.06711 0.00004 0.00000 0.01289 0.01477 2.08188 A4 2.03191 -0.00007 0.00000 0.01445 0.01656 2.04847 A5 2.18559 0.00006 0.00000 -0.02756 -0.03194 2.15365 A6 2.04953 0.00002 0.00000 0.01561 0.01746 2.06699 A7 2.06730 0.00024 0.00000 0.01595 0.01727 2.08457 A8 2.15352 -0.00037 0.00000 -0.02377 -0.02540 2.12812 A9 1.72006 -0.00027 0.00000 -0.02164 -0.02029 1.69977 A10 1.99133 0.00007 0.00000 0.00752 0.00733 1.99866 A11 1.78270 0.00021 0.00000 0.00832 0.00835 1.79105 A12 1.56366 0.00021 0.00000 0.01342 0.01290 1.57656 A13 2.60131 0.00127 0.00000 0.10073 0.10396 2.70527 A14 1.10959 -0.00057 0.00000 -0.03563 -0.03376 1.07583 A15 0.82688 -0.00022 0.00000 -0.01723 -0.01561 0.81127 A16 1.23218 -0.00041 0.00000 -0.01760 -0.01685 1.21533 A17 0.62484 0.00000 0.00000 0.00318 0.00262 0.62746 A18 2.02821 0.00032 0.00000 0.01977 0.01958 2.04779 A19 2.19477 -0.00039 0.00000 -0.02834 -0.02748 2.16729 A20 1.83539 -0.00039 0.00000 -0.01769 -0.01906 1.81633 A21 1.98510 -0.00001 0.00000 0.00708 0.00780 1.99291 A22 1.81629 -0.00009 0.00000 -0.01693 -0.01597 1.80032 A23 1.42315 0.00064 0.00000 0.03488 0.03255 1.45570 A24 1.72245 -0.00050 0.00000 -0.03838 -0.04847 1.67398 A25 1.22337 -0.00030 0.00000 -0.03028 -0.02988 1.19349 A26 1.77045 -0.00007 0.00000 -0.02431 -0.02192 1.74853 A27 1.48776 0.00006 0.00000 0.01631 0.01679 1.50455 A28 1.78323 0.00034 0.00000 0.02904 0.02504 1.80827 A29 1.43208 0.00021 0.00000 0.02494 0.02200 1.45409 A30 2.01224 -0.00004 0.00000 -0.00126 -0.00131 2.01092 A31 2.11576 -0.00028 0.00000 -0.01330 -0.01399 2.10177 A32 2.08855 0.00020 0.00000 0.00702 0.00806 2.09661 A33 1.90222 -0.00004 0.00000 0.00687 0.00395 1.90617 A34 1.69784 -0.00021 0.00000 -0.01880 -0.02288 1.67496 A35 1.44380 0.00046 0.00000 0.02201 0.02650 1.47029 A36 2.11369 -0.00100 0.00000 -0.08874 -0.09356 2.02013 A37 1.66127 0.00111 0.00000 0.11136 0.11111 1.77238 A38 2.03845 0.00015 0.00000 0.01114 0.01270 2.05115 A39 2.16889 -0.00020 0.00000 -0.01819 -0.01745 2.15143 A40 2.00972 -0.00005 0.00000 0.00229 0.00094 2.01065 D1 0.08090 -0.00009 0.00000 -0.01271 -0.01322 0.06767 D2 3.02456 -0.00002 0.00000 0.00463 0.00209 3.02664 D3 -2.85926 -0.00014 0.00000 -0.02425 -0.02492 -2.88418 D4 0.08440 -0.00007 0.00000 -0.00691 -0.00961 0.07479 D5 2.85638 0.00090 0.00000 0.07030 0.07035 2.92672 D6 -0.70508 0.00074 0.00000 0.07173 0.07020 -0.63489 D7 0.95630 0.00073 0.00000 0.06842 0.06739 1.02369 D8 -0.08172 0.00082 0.00000 0.05868 0.05864 -0.02308 D9 2.64001 0.00066 0.00000 0.06010 0.05849 2.69850 D10 -1.98179 0.00066 0.00000 0.05680 0.05568 -1.92611 D11 -2.73515 -0.00085 0.00000 -0.09150 -0.08865 -2.82380 D12 0.84058 -0.00064 0.00000 -0.09032 -0.09127 0.74931 D13 -0.73748 -0.00106 0.00000 -0.11376 -0.11105 -0.84853 D14 0.20671 -0.00079 0.00000 -0.07418 -0.07336 0.13335 D15 -2.50075 -0.00058 0.00000 -0.07300 -0.07597 -2.57673 D16 2.20437 -0.00100 0.00000 -0.09644 -0.09576 2.10861 D17 1.66690 -0.00047 0.00000 -0.03235 -0.03123 1.63567 D18 2.23209 -0.00017 0.00000 -0.02054 -0.01972 2.21237 D19 -1.87817 -0.00058 0.00000 -0.02873 -0.02872 -1.90689 D20 -1.31299 -0.00027 0.00000 -0.01692 -0.01720 -1.33019 D21 0.81205 -0.00012 0.00000 0.00010 0.00185 0.81390 D22 2.81691 -0.00015 0.00000 0.00177 0.00333 2.82024 D23 -1.38326 0.00007 0.00000 0.01298 0.01643 -1.36683 D24 -1.31156 -0.00035 0.00000 -0.01204 -0.01208 -1.32364 D25 0.69331 -0.00038 0.00000 -0.01037 -0.01061 0.68270 D26 2.77632 -0.00015 0.00000 0.00083 0.00250 2.77881 D27 2.97172 -0.00049 0.00000 -0.02365 -0.02359 2.94813 D28 -1.30660 -0.00052 0.00000 -0.02198 -0.02211 -1.32871 D29 0.77641 -0.00029 0.00000 -0.01078 -0.00901 0.76741 D30 -1.79847 -0.00097 0.00000 -0.11208 -0.10644 -1.90491 D31 -1.79129 0.00003 0.00000 -0.00252 0.00148 -1.78981 D32 1.76806 -0.00083 0.00000 -0.11393 -0.11186 1.65620 D33 1.77523 0.00017 0.00000 -0.00436 -0.00394 1.77129 D34 0.07030 0.00164 0.00000 0.18554 0.18759 0.25790 D35 2.19330 0.00170 0.00000 0.19141 0.19217 2.38548 D36 -2.09050 0.00170 0.00000 0.19707 0.19677 -1.89373 D37 2.21104 0.00178 0.00000 0.19155 0.19357 2.40461 D38 -1.94914 0.00183 0.00000 0.19741 0.19815 -1.75099 D39 0.05024 0.00183 0.00000 0.20307 0.20274 0.25298 D40 -2.10906 0.00191 0.00000 0.20714 0.20900 -1.90006 D41 0.01394 0.00196 0.00000 0.21300 0.21358 0.22752 D42 2.01332 0.00196 0.00000 0.21866 0.21817 2.23149 D43 1.24757 0.00164 0.00000 0.20232 0.19692 1.44448 D44 -1.11995 0.00159 0.00000 0.18737 0.18962 -0.93033 D45 0.75420 -0.00107 0.00000 -0.11526 -0.11967 0.63453 D46 -1.14644 -0.00086 0.00000 -0.10237 -0.10058 -1.24702 D47 2.39744 -0.00059 0.00000 -0.08957 -0.09035 2.30709 D48 0.59347 -0.00112 0.00000 -0.15461 -0.14811 0.44536 D49 -0.81060 -0.00096 0.00000 -0.10832 -0.10586 -0.91646 D50 2.73327 -0.00069 0.00000 -0.09553 -0.09563 2.63764 D51 -1.19346 -0.00110 0.00000 -0.09975 -0.10367 -1.29713 D52 -1.69003 -0.00105 0.00000 -0.13313 -0.12683 -1.81686 D53 -3.09410 -0.00089 0.00000 -0.08685 -0.08457 3.10451 D54 0.44977 -0.00061 0.00000 -0.07405 -0.07434 0.37543 D55 2.35021 -0.00076 0.00000 -0.07781 -0.08314 2.26707 D56 1.85364 -0.00071 0.00000 -0.11119 -0.10629 1.74735 D57 0.44957 -0.00056 0.00000 -0.06491 -0.06404 0.38553 D58 -2.28974 -0.00028 0.00000 -0.05211 -0.05381 -2.34355 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.339477 0.001800 NO RMS Displacement 0.073111 0.001200 NO Predicted change in Energy=-5.850985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094362 0.794112 1.186561 2 6 0 -0.341521 -0.573277 1.075406 3 1 0 -0.702000 1.376809 1.898765 4 1 0 -1.180739 -0.986954 1.662425 5 6 0 0.717749 1.460302 0.287122 6 1 0 0.728982 2.560272 0.280767 7 1 0 1.615398 0.991987 -0.144172 8 6 0 0.259220 -1.379277 0.130177 9 1 0 -0.213921 -2.351802 -0.079609 10 1 0 1.325138 -1.329926 -0.136382 11 6 0 -0.366653 1.004110 -1.443729 12 1 0 -1.385107 1.232219 -1.100636 13 1 0 0.169789 1.844274 -1.913065 14 1 0 1.024391 -0.466748 -2.099563 15 6 0 0.001612 -0.296458 -1.724347 16 1 0 -0.720128 -1.089300 -1.958593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393985 0.000000 3 H 1.102721 2.147254 0.000000 4 H 2.139826 1.104540 2.423308 0.000000 5 C 1.382868 2.424642 2.149430 3.388920 0.000000 6 H 2.148879 3.405372 2.462968 4.258970 1.100045 7 H 2.175612 2.786926 3.113200 3.872775 1.100504 8 C 2.442250 1.379849 3.412896 2.138968 2.880641 9 H 3.393266 2.124498 4.249085 2.415002 3.941401 10 H 2.876925 2.195154 3.946837 3.103668 2.886806 11 C 2.652672 2.972343 3.379886 3.778263 2.092818 12 H 2.662561 3.013975 3.079602 3.549789 2.529802 13 H 3.283335 3.877750 3.938094 4.756459 2.299677 14 H 3.693235 3.457961 4.729244 4.391557 3.082826 15 C 3.109974 2.834252 4.052386 3.653076 2.764972 16 H 3.718980 3.100770 4.578344 3.651631 3.689336 6 7 8 9 10 6 H 0.000000 7 H 1.850898 0.000000 8 C 3.970315 2.745429 0.000000 9 H 5.014719 3.812021 1.101670 0.000000 10 H 3.957658 2.339998 1.099850 1.848285 0.000000 11 C 2.568257 2.370131 2.923941 3.625783 3.165286 12 H 2.853309 3.158412 3.322443 3.906326 3.852246 13 H 2.374499 2.438270 3.817606 4.595198 3.816670 14 H 3.862135 2.510129 2.527832 3.027716 2.165549 15 C 3.565173 2.600260 2.162895 2.641222 2.311148 16 H 4.520401 3.616429 2.325117 2.319642 2.749811 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.101780 1.858051 0.000000 14 H 2.128038 3.112881 2.471021 0.000000 15 C 1.380523 2.156122 2.155605 1.102662 0.000000 16 H 2.184581 2.562760 3.065922 1.857630 1.097441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196616 -0.845254 0.156790 2 6 0 -1.344369 0.534238 0.292302 3 1 0 -1.811500 -1.500050 0.796441 4 1 0 -2.025256 0.896759 1.082858 5 6 0 -0.163739 -1.395643 -0.579798 6 1 0 0.042796 -2.473177 -0.500024 7 1 0 0.205827 -0.927098 -1.504457 8 6 0 -0.541299 1.451236 -0.354366 9 1 0 -0.528121 2.479491 0.040851 10 1 0 -0.233770 1.369177 -1.407153 11 6 0 1.417110 -0.546141 0.496839 12 1 0 1.086422 -0.753718 1.523753 13 1 0 2.049456 -1.324710 0.040889 14 1 0 1.842085 0.907772 -0.997844 15 6 0 1.469171 0.751280 0.027978 16 1 0 1.530507 1.627260 0.686213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3966746 3.8376998 2.4439282 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1370919118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.003432 -0.004225 0.023601 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.119638339128 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0056 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.65D-01 Max=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.84D-02 Max=2.35D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.82D-03 Max=5.30D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.20D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.33D-04 Max=2.06D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.44D-05 Max=4.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.17D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.02D-06 Max=1.32D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.67D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.28D-08 Max=8.84D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.85D-09 Max=1.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.44 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495824 -0.000418477 0.000470626 2 6 -0.001033416 -0.000292615 0.000546716 3 1 -0.000370704 -0.000014923 -0.000554722 4 1 -0.000306875 0.000320113 -0.000530195 5 6 -0.001072057 0.001182000 0.000164219 6 1 0.000410586 -0.000050085 0.000497468 7 1 -0.000004863 -0.000967622 0.000651445 8 6 0.002063097 -0.001738216 -0.002026133 9 1 0.002144749 -0.000796653 -0.000729433 10 1 -0.000456893 0.003289346 0.002602541 11 6 0.003135000 0.002345468 0.000073553 12 1 -0.000645876 0.000134818 -0.001144683 13 1 0.000323030 0.000270521 0.000461765 14 1 -0.001836897 -0.001688697 -0.002390363 15 6 -0.000604675 -0.002910862 -0.000175753 16 1 -0.002240030 0.001335883 0.002082949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289346 RMS 0.001382508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001583963 RMS 0.000570114 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07071 0.00169 0.00544 0.00698 0.00941 Eigenvalues --- 0.00973 0.01088 0.01473 0.01652 0.01726 Eigenvalues --- 0.01967 0.02170 0.02238 0.02385 0.02595 Eigenvalues --- 0.03014 0.03663 0.03958 0.04060 0.04372 Eigenvalues --- 0.04539 0.05054 0.05479 0.05926 0.07244 Eigenvalues --- 0.11622 0.11848 0.13977 0.24450 0.28510 Eigenvalues --- 0.30454 0.31459 0.33223 0.34968 0.35513 Eigenvalues --- 0.35842 0.36201 0.36471 0.45262 0.57546 Eigenvalues --- 0.59894 0.696481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D12 1 0.48312 0.44208 -0.21373 0.18436 -0.16663 A14 D15 A25 R16 A15 1 0.16412 -0.16345 0.15371 0.14151 0.13764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05303 0.12238 -0.00049 -0.07071 2 R2 -0.00039 0.00268 0.00475 0.00169 3 R3 -0.00735 -0.11738 0.00269 0.00544 4 R4 -0.00063 0.00094 0.00063 0.00698 5 R5 0.04278 -0.11407 -0.00069 0.00941 6 R6 0.00228 -0.00014 -0.00031 0.00973 7 R7 -0.00898 -0.01570 -0.00003 0.01088 8 R8 -0.33783 0.48312 -0.00037 0.01473 9 R9 -0.11464 0.18436 -0.00010 0.01652 10 R10 -0.08538 0.07287 0.00003 0.01726 11 R11 -0.11428 0.00518 0.00001 0.01967 12 R12 0.00276 0.00036 -0.00002 0.02170 13 R13 -0.00482 0.00017 -0.00003 0.02238 14 R14 -0.36799 0.44208 0.00001 0.02385 15 R15 -0.04089 0.04926 -0.00013 0.02595 16 R16 -0.13420 0.14151 0.00000 0.03014 17 R17 0.01872 -0.00713 0.00003 0.03663 18 R18 -0.03333 -0.00576 -0.00011 0.03958 19 R19 0.05701 -0.13623 0.00005 0.04060 20 R20 -0.00820 -0.00617 0.00007 0.04372 21 R21 0.00242 -0.00348 0.00009 0.04539 22 A1 0.00153 -0.04515 0.00004 0.05054 23 A2 0.01063 0.03675 -0.00029 0.05479 24 A3 -0.00815 0.01065 0.00015 0.05926 25 A4 -0.02231 -0.03387 0.00064 0.07244 26 A5 0.05942 0.01501 -0.00006 0.11622 27 A6 -0.03413 0.01989 -0.00007 0.11848 28 A7 -0.03202 0.00930 0.00009 0.13977 29 A8 0.01452 0.03406 0.00069 0.24450 30 A9 -0.01900 -0.00082 -0.00145 0.28510 31 A10 -0.02362 0.00739 -0.00001 0.30454 32 A11 0.02507 0.00177 0.00007 0.31459 33 A12 0.10281 -0.12861 -0.00103 0.33223 34 A13 -0.18606 0.03783 -0.00019 0.34968 35 A14 -0.10017 0.16412 -0.00048 0.35513 36 A15 -0.12293 0.13764 -0.00017 0.35842 37 A16 -0.07344 0.10976 0.00005 0.36201 38 A17 0.00745 -0.01667 -0.00048 0.36471 39 A18 -0.06186 0.02743 -0.00071 0.45262 40 A19 0.02398 0.01554 0.00006 0.57546 41 A20 -0.01648 -0.00158 -0.00104 0.59894 42 A21 -0.00039 0.00654 0.00109 0.69648 43 A22 0.02402 0.00536 0.000001000.00000 44 A23 0.09929 -0.12841 0.000001000.00000 45 A24 -0.09302 0.13755 0.000001000.00000 46 A25 -0.12069 0.15371 0.000001000.00000 47 A26 -0.00834 -0.05776 0.000001000.00000 48 A27 0.02949 -0.10162 0.000001000.00000 49 A28 0.03040 -0.00538 0.000001000.00000 50 A29 0.03648 0.01792 0.000001000.00000 51 A30 -0.00049 -0.01765 0.000001000.00000 52 A31 -0.00636 0.03041 0.000001000.00000 53 A32 -0.01426 0.05175 0.000001000.00000 54 A33 0.02828 -0.02207 0.000001000.00000 55 A34 0.07429 -0.06032 0.000001000.00000 56 A35 -0.04796 -0.06161 0.000001000.00000 57 A36 0.10177 -0.00901 0.000001000.00000 58 A37 -0.06427 -0.08202 0.000001000.00000 59 A38 -0.01752 0.05256 0.000001000.00000 60 A39 -0.05529 0.02047 0.000001000.00000 61 A40 0.05470 -0.01948 0.000001000.00000 62 D1 -0.00345 -0.00403 0.000001000.00000 63 D2 0.01162 0.00434 0.000001000.00000 64 D3 -0.02678 -0.01850 0.000001000.00000 65 D4 -0.01172 -0.01013 0.000001000.00000 66 D5 -0.04795 -0.00555 0.000001000.00000 67 D6 -0.16830 0.13738 0.000001000.00000 68 D7 -0.05509 -0.01023 0.000001000.00000 69 D8 -0.07259 -0.01432 0.000001000.00000 70 D9 -0.19294 0.12861 0.000001000.00000 71 D10 -0.07973 -0.01900 0.000001000.00000 72 D11 0.11391 -0.02979 0.000001000.00000 73 D12 0.21995 -0.16663 0.000001000.00000 74 D13 0.10185 -0.01071 0.000001000.00000 75 D14 0.13042 -0.02661 0.000001000.00000 76 D15 0.23646 -0.16345 0.000001000.00000 77 D16 0.11836 -0.00754 0.000001000.00000 78 D17 0.05482 -0.05629 0.000001000.00000 79 D18 0.05683 -0.10398 0.000001000.00000 80 D19 -0.06252 0.08018 0.000001000.00000 81 D20 -0.06050 0.03250 0.000001000.00000 82 D21 0.02187 0.00728 0.000001000.00000 83 D22 0.02622 -0.02825 0.000001000.00000 84 D23 0.02057 0.00023 0.000001000.00000 85 D24 0.05521 -0.00288 0.000001000.00000 86 D25 0.05956 -0.03841 0.000001000.00000 87 D26 0.05391 -0.00993 0.000001000.00000 88 D27 0.05103 0.02149 0.000001000.00000 89 D28 0.05538 -0.01404 0.000001000.00000 90 D29 0.04973 0.01444 0.000001000.00000 91 D30 0.02058 0.08986 0.000001000.00000 92 D31 -0.04737 0.08743 0.000001000.00000 93 D32 0.13746 -0.04770 0.000001000.00000 94 D33 0.06952 -0.05013 0.000001000.00000 95 D34 -0.11240 -0.04121 0.000001000.00000 96 D35 -0.08694 -0.01894 0.000001000.00000 97 D36 -0.03978 -0.03900 0.000001000.00000 98 D37 -0.17822 -0.00873 0.000001000.00000 99 D38 -0.15276 0.01354 0.000001000.00000 100 D39 -0.10560 -0.00653 0.000001000.00000 101 D40 -0.15891 -0.02842 0.000001000.00000 102 D41 -0.13345 -0.00615 0.000001000.00000 103 D42 -0.08629 -0.02622 0.000001000.00000 104 D43 -0.11877 -0.05013 0.000001000.00000 105 D44 -0.06588 0.00349 0.000001000.00000 106 D45 0.09119 -0.01925 0.000001000.00000 107 D46 -0.01077 0.04251 0.000001000.00000 108 D47 0.02702 -0.10408 0.000001000.00000 109 D48 0.09468 0.00374 0.000001000.00000 110 D49 0.01255 0.03046 0.000001000.00000 111 D50 0.05034 -0.11613 0.000001000.00000 112 D51 0.08286 0.04252 0.000001000.00000 113 D52 0.06303 0.07755 0.000001000.00000 114 D53 -0.01910 0.10427 0.000001000.00000 115 D54 0.01869 -0.04232 0.000001000.00000 116 D55 0.14043 -0.12889 0.000001000.00000 117 D56 0.12059 -0.09386 0.000001000.00000 118 D57 0.03846 -0.06714 0.000001000.00000 119 D58 0.07625 -0.21373 0.000001000.00000 RFO step: Lambda0=3.365173845D-06 Lambda=-4.48745431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06766557 RMS(Int)= 0.00524612 Iteration 2 RMS(Cart)= 0.00423925 RMS(Int)= 0.00221851 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00221848 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 0.00004 0.00000 0.00339 0.00452 2.63877 R2 2.08384 -0.00016 0.00000 -0.00180 -0.00180 2.08204 R3 2.61324 -0.00014 0.00000 0.00024 0.00138 2.61462 R4 2.08728 -0.00017 0.00000 -0.00266 -0.00266 2.08462 R5 2.60754 0.00086 0.00000 0.00126 0.00141 2.60895 R6 2.07878 -0.00005 0.00000 -0.00173 -0.00173 2.07705 R7 2.07965 0.00028 0.00000 0.00251 0.00132 2.08097 R8 3.95485 -0.00007 0.00000 -0.00111 0.00016 3.95501 R9 4.47890 0.00020 0.00000 0.00876 0.00820 4.48710 R10 5.96853 0.00008 0.00000 -0.03107 -0.03042 5.93812 R11 4.60766 0.00035 0.00000 0.00162 0.00260 4.61027 R12 2.08186 -0.00008 0.00000 -0.00261 -0.00261 2.07924 R13 2.07841 -0.00149 0.00000 -0.00269 0.00184 2.08026 R14 4.08728 -0.00035 0.00000 -0.01191 -0.01598 4.07130 R15 4.09229 0.00049 0.00000 0.04537 0.05055 4.14285 R16 4.36744 0.00005 0.00000 0.04628 0.03978 4.40722 R17 2.07612 0.00017 0.00000 0.00222 0.00196 2.07808 R18 2.08206 0.00013 0.00000 -0.00090 -0.00110 2.08096 R19 2.60881 0.00158 0.00000 0.00316 0.00170 2.61051 R20 2.08373 -0.00064 0.00000 -0.00424 -0.00221 2.08152 R21 2.07386 0.00006 0.00000 0.00141 0.00141 2.07527 A1 2.06251 0.00008 0.00000 0.00567 0.00645 2.06895 A2 2.12329 -0.00006 0.00000 -0.01106 -0.01311 2.11019 A3 2.08188 -0.00002 0.00000 0.00612 0.00734 2.08921 A4 2.04847 -0.00017 0.00000 0.00844 0.00978 2.05825 A5 2.15365 0.00028 0.00000 -0.01728 -0.02022 2.13343 A6 2.06699 -0.00011 0.00000 0.01019 0.01147 2.07846 A7 2.08457 0.00025 0.00000 0.01014 0.01109 2.09566 A8 2.12812 -0.00029 0.00000 -0.01409 -0.01556 2.11256 A9 1.69977 -0.00015 0.00000 -0.00611 -0.00502 1.69475 A10 1.99866 0.00001 0.00000 0.00374 0.00386 2.00251 A11 1.79105 0.00012 0.00000 0.00090 0.00115 1.79220 A12 1.57656 0.00007 0.00000 0.00467 0.00405 1.58061 A13 2.70527 0.00070 0.00000 0.05591 0.05709 2.76235 A14 1.07583 -0.00029 0.00000 -0.01396 -0.01332 1.06251 A15 0.81127 -0.00018 0.00000 -0.01732 -0.01556 0.79571 A16 1.21533 -0.00013 0.00000 0.01476 0.01528 1.23061 A17 0.62746 0.00004 0.00000 0.00426 0.00409 0.63155 A18 2.04779 0.00035 0.00000 0.02001 0.01994 2.06774 A19 2.16729 -0.00033 0.00000 -0.02288 -0.02175 2.14554 A20 1.81633 -0.00040 0.00000 -0.02299 -0.02375 1.79258 A21 1.99291 -0.00003 0.00000 0.00452 0.00461 1.99752 A22 1.80032 -0.00008 0.00000 -0.01295 -0.01246 1.78786 A23 1.45570 0.00047 0.00000 0.02990 0.02765 1.48335 A24 1.67398 -0.00045 0.00000 -0.05477 -0.06246 1.61152 A25 1.19349 -0.00011 0.00000 -0.02537 -0.02477 1.16872 A26 1.74853 -0.00024 0.00000 -0.03754 -0.03509 1.71344 A27 1.50455 0.00004 0.00000 0.01776 0.01825 1.52280 A28 1.80827 0.00039 0.00000 0.03684 0.03259 1.84086 A29 1.45409 0.00042 0.00000 0.05199 0.04881 1.50289 A30 2.01092 -0.00005 0.00000 -0.00130 -0.00122 2.00970 A31 2.10177 -0.00032 0.00000 -0.01076 -0.01099 2.09078 A32 2.09661 0.00030 0.00000 0.00527 0.00581 2.10242 A33 1.90617 -0.00001 0.00000 0.01239 0.00844 1.91461 A34 1.67496 -0.00027 0.00000 -0.02513 -0.02832 1.64664 A35 1.47029 0.00034 0.00000 0.01886 0.02372 1.49402 A36 2.02013 -0.00070 0.00000 -0.08003 -0.08373 1.93641 A37 1.77238 0.00067 0.00000 0.09363 0.09262 1.86501 A38 2.05115 0.00023 0.00000 0.01577 0.01769 2.06883 A39 2.15143 -0.00023 0.00000 -0.02229 -0.02205 2.12938 A40 2.01065 -0.00004 0.00000 0.00308 0.00193 2.01258 D1 0.06767 -0.00008 0.00000 -0.01438 -0.01455 0.05312 D2 3.02664 -0.00008 0.00000 -0.00449 -0.00653 3.02011 D3 -2.88418 -0.00008 0.00000 -0.01949 -0.01955 -2.90373 D4 0.07479 -0.00008 0.00000 -0.00960 -0.01153 0.06326 D5 2.92672 0.00041 0.00000 0.03634 0.03629 2.96301 D6 -0.63489 0.00035 0.00000 0.03675 0.03562 -0.59927 D7 1.02369 0.00029 0.00000 0.03582 0.03448 1.05817 D8 -0.02308 0.00040 0.00000 0.03124 0.03136 0.00828 D9 2.69850 0.00034 0.00000 0.03166 0.03070 2.72919 D10 -1.92611 0.00028 0.00000 0.03072 0.02955 -1.89656 D11 -2.82380 -0.00039 0.00000 -0.06184 -0.05898 -2.88277 D12 0.74931 -0.00037 0.00000 -0.06817 -0.06838 0.68093 D13 -0.84853 -0.00059 0.00000 -0.08327 -0.08073 -0.92926 D14 0.13335 -0.00040 0.00000 -0.05207 -0.05108 0.08227 D15 -2.57673 -0.00037 0.00000 -0.05840 -0.06048 -2.63721 D16 2.10861 -0.00059 0.00000 -0.07349 -0.07283 2.03579 D17 1.63567 -0.00021 0.00000 0.01021 0.01166 1.64734 D18 2.21237 -0.00014 0.00000 -0.01382 -0.01366 2.19871 D19 -1.90689 -0.00021 0.00000 0.01231 0.01297 -1.89392 D20 -1.33019 -0.00014 0.00000 -0.01172 -0.01235 -1.34255 D21 0.81390 0.00025 0.00000 0.05414 0.05544 0.86934 D22 2.82024 0.00021 0.00000 0.05540 0.05654 2.87678 D23 -1.36683 0.00055 0.00000 0.06747 0.07026 -1.29658 D24 -1.32364 0.00000 0.00000 0.04519 0.04502 -1.27863 D25 0.68270 -0.00004 0.00000 0.04645 0.04611 0.72881 D26 2.77881 0.00030 0.00000 0.05851 0.05983 2.83865 D27 2.94813 -0.00004 0.00000 0.04007 0.03988 2.98802 D28 -1.32871 -0.00008 0.00000 0.04133 0.04098 -1.28773 D29 0.76741 0.00026 0.00000 0.05339 0.05470 0.82211 D30 -1.90491 -0.00051 0.00000 -0.09055 -0.08415 -1.98905 D31 -1.78981 0.00018 0.00000 0.00852 0.01122 -1.77859 D32 1.65620 -0.00058 0.00000 -0.10039 -0.09693 1.55927 D33 1.77129 0.00012 0.00000 -0.00132 -0.00156 1.76973 D34 0.25790 0.00113 0.00000 0.17482 0.17609 0.43399 D35 2.38548 0.00125 0.00000 0.18462 0.18508 2.57056 D36 -1.89373 0.00126 0.00000 0.19059 0.18999 -1.70374 D37 2.40461 0.00131 0.00000 0.18127 0.18276 2.58737 D38 -1.75099 0.00143 0.00000 0.19107 0.19175 -1.55925 D39 0.25298 0.00144 0.00000 0.19705 0.19665 0.44964 D40 -1.90006 0.00137 0.00000 0.19236 0.19325 -1.70681 D41 0.22752 0.00150 0.00000 0.20216 0.20224 0.42976 D42 2.23149 0.00150 0.00000 0.20813 0.20715 2.43864 D43 1.44448 0.00107 0.00000 0.17970 0.17541 1.61989 D44 -0.93033 0.00133 0.00000 0.18883 0.19139 -0.73894 D45 0.63453 -0.00100 0.00000 -0.13558 -0.13923 0.49530 D46 -1.24702 -0.00078 0.00000 -0.12081 -0.11884 -1.36586 D47 2.30709 -0.00067 0.00000 -0.11237 -0.11296 2.19413 D48 0.44536 -0.00058 0.00000 -0.12964 -0.12485 0.32051 D49 -0.91646 -0.00067 0.00000 -0.10417 -0.10193 -1.01839 D50 2.63764 -0.00056 0.00000 -0.09574 -0.09605 2.54160 D51 -1.29713 -0.00083 0.00000 -0.10978 -0.11305 -1.41019 D52 -1.81686 -0.00052 0.00000 -0.12048 -0.11558 -1.93244 D53 3.10451 -0.00061 0.00000 -0.09501 -0.09266 3.01185 D54 0.37543 -0.00050 0.00000 -0.08658 -0.08678 0.28865 D55 2.26707 -0.00063 0.00000 -0.09101 -0.09574 2.17134 D56 1.74735 -0.00032 0.00000 -0.10172 -0.09826 1.64908 D57 0.38553 -0.00041 0.00000 -0.07624 -0.07534 0.31018 D58 -2.34355 -0.00030 0.00000 -0.06781 -0.06946 -2.41301 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.288123 0.001800 NO RMS Displacement 0.068176 0.001200 NO Predicted change in Energy=-3.740356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133617 0.788521 1.179736 2 6 0 -0.347998 -0.586086 1.059861 3 1 0 -0.780556 1.364835 1.860343 4 1 0 -1.192331 -1.027739 1.615691 5 6 0 0.713134 1.454095 0.311193 6 1 0 0.744956 2.552754 0.306748 7 1 0 1.615544 0.965369 -0.088118 8 6 0 0.319826 -1.357209 0.129576 9 1 0 -0.061453 -2.366576 -0.085919 10 1 0 1.381753 -1.208518 -0.119452 11 6 0 -0.328203 1.017330 -1.450933 12 1 0 -1.331904 1.319399 -1.118343 13 1 0 0.263097 1.810678 -1.934255 14 1 0 0.906339 -0.577146 -2.164333 15 6 0 -0.063994 -0.312597 -1.715167 16 1 0 -0.866745 -1.046767 -1.865501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396378 0.000000 3 H 1.101768 2.152666 0.000000 4 H 2.147028 1.103133 2.440045 0.000000 5 C 1.383598 2.418438 2.153820 3.389986 0.000000 6 H 2.155578 3.407938 2.480322 4.276253 1.099129 7 H 2.167555 2.753246 3.114060 3.841823 1.101203 8 C 2.431585 1.380598 3.408214 2.145625 2.844487 9 H 3.400254 2.136601 4.269481 2.442713 3.918572 10 H 2.823544 2.184088 3.900937 3.109551 2.778851 11 C 2.647761 2.979165 3.360049 3.785922 2.092902 12 H 2.645541 3.056716 3.029623 3.606033 2.498779 13 H 3.301382 3.883637 3.960676 4.772524 2.317697 14 H 3.758902 3.459605 4.776496 4.346956 3.208036 15 C 3.098027 2.802898 4.013915 3.588758 2.798440 16 H 3.630321 3.006504 4.439050 3.496436 3.672646 6 7 8 9 10 6 H 0.000000 7 H 1.853007 0.000000 8 C 3.936996 2.668453 0.000000 9 H 5.000429 3.730171 1.100288 0.000000 10 H 3.838531 2.186646 1.100824 1.850694 0.000000 11 C 2.568782 2.374473 2.925131 3.658584 3.106636 12 H 2.804532 3.142316 3.383747 4.033157 3.840843 13 H 2.409349 2.439648 3.781286 4.579424 3.696003 14 H 3.991060 2.681975 2.492893 2.908347 2.192301 15 C 3.598998 2.664833 2.154440 2.621695 2.332202 16 H 4.502533 3.656439 2.341935 2.357393 2.851420 11 12 13 14 15 11 C 0.000000 12 H 1.099671 0.000000 13 H 1.101197 1.857712 0.000000 14 H 2.139015 3.114596 2.483626 0.000000 15 C 1.381424 2.151094 2.159464 1.101491 0.000000 16 H 2.173106 2.524551 3.073477 1.858406 1.098187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206708 -0.813193 0.198944 2 6 0 -1.317008 0.574217 0.312080 3 1 0 -1.799796 -1.445618 0.878782 4 1 0 -1.957185 0.977895 1.114651 5 6 0 -0.221612 -1.386120 -0.585711 6 1 0 -0.037884 -2.468635 -0.535820 7 1 0 0.114324 -0.904183 -1.517124 8 6 0 -0.508803 1.437738 -0.400091 9 1 0 -0.469388 2.493357 -0.092280 10 1 0 -0.213698 1.256517 -1.445024 11 6 0 1.420777 -0.593390 0.441117 12 1 0 1.117902 -0.873518 1.460466 13 1 0 2.040571 -1.336938 -0.083884 14 1 0 1.894705 1.004278 -0.899866 15 6 0 1.471535 0.739586 0.082044 16 1 0 1.481369 1.543816 0.829795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999302 3.8476453 2.4613499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2470882588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001455 -0.004665 0.011001 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.115915438838 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.79D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.56D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.61D-03 Max=4.82D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.04D-03 Max=1.20D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.21D-04 Max=2.08D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.39D-05 Max=4.33D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.08D-05 Max=1.35D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.92D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.54D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.20D-08 Max=9.57D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.67 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516534 -0.000653442 0.000047853 2 6 -0.000451644 0.000152084 0.000148004 3 1 -0.000097599 -0.000032124 -0.000267197 4 1 -0.000092019 0.000175014 -0.000264590 5 6 -0.001141927 0.000238978 0.000756184 6 1 -0.000235612 -0.000036928 0.000324911 7 1 0.000153741 0.000227744 -0.000025668 8 6 0.001515807 -0.001056891 -0.001304638 9 1 0.001346031 -0.000355560 -0.000490547 10 1 -0.000827113 0.001755493 0.001819506 11 6 0.002081347 0.001449567 -0.000274669 12 1 -0.000171185 0.000514776 -0.000921744 13 1 0.000729906 -0.000162192 0.000456297 14 1 -0.001608975 -0.000877560 -0.001587284 15 6 -0.000510814 -0.002231290 -0.000064691 16 1 -0.001206478 0.000892332 0.001648272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231290 RMS 0.000937533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001286384 RMS 0.000395841 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07037 0.00156 0.00613 0.00730 0.00946 Eigenvalues --- 0.01034 0.01102 0.01465 0.01610 0.01779 Eigenvalues --- 0.01979 0.02190 0.02250 0.02381 0.02605 Eigenvalues --- 0.03017 0.03657 0.03983 0.04253 0.04340 Eigenvalues --- 0.04641 0.05126 0.05512 0.05905 0.07595 Eigenvalues --- 0.11493 0.11690 0.14164 0.24542 0.28526 Eigenvalues --- 0.30526 0.31517 0.33218 0.35158 0.35703 Eigenvalues --- 0.36021 0.36335 0.36432 0.44732 0.57407 Eigenvalues --- 0.59403 0.703031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 A14 1 0.48629 0.44933 -0.20232 0.19133 0.16145 D12 D15 A25 R16 D6 1 -0.16129 -0.15637 0.15287 0.15031 0.13831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04901 0.12285 -0.00025 -0.07037 2 R2 0.00003 0.00253 0.00343 0.00156 3 R3 -0.00617 -0.11831 0.00117 0.00613 4 R4 -0.00013 0.00109 0.00018 0.00730 5 R5 0.04324 -0.11455 0.00008 0.00946 6 R6 0.00254 -0.00045 -0.00034 0.01034 7 R7 -0.00584 -0.01565 0.00000 0.01102 8 R8 -0.34893 0.48629 0.00005 0.01465 9 R9 -0.11853 0.19133 0.00000 0.01610 10 R10 -0.09130 0.06492 0.00006 0.01779 11 R11 -0.11628 0.00865 -0.00003 0.01979 12 R12 0.00306 -0.00005 -0.00001 0.02190 13 R13 -0.01031 -0.00146 0.00002 0.02250 14 R14 -0.36921 0.44933 0.00003 0.02381 15 R15 -0.06043 0.04343 -0.00014 0.02605 16 R16 -0.13077 0.15031 -0.00001 0.03017 17 R17 0.02348 -0.00662 0.00000 0.03657 18 R18 -0.03260 -0.00619 0.00004 0.03983 19 R19 0.05827 -0.13801 -0.00005 0.04253 20 R20 -0.01045 -0.00637 -0.00008 0.04340 21 R21 0.00248 -0.00325 0.00006 0.04641 22 A1 -0.00084 -0.04432 -0.00002 0.05126 23 A2 0.01482 0.03459 -0.00030 0.05512 24 A3 -0.01038 0.01232 0.00001 0.05905 25 A4 -0.02414 -0.03505 0.00062 0.07595 26 A5 0.06300 0.01713 -0.00003 0.11493 27 A6 -0.03597 0.01918 -0.00006 0.11690 28 A7 -0.03412 0.01222 0.00008 0.14164 29 A8 0.02112 0.03162 0.00050 0.24542 30 A9 -0.02693 -0.00359 -0.00123 0.28526 31 A10 -0.02567 0.00750 0.00010 0.30526 32 A11 0.02534 0.00051 0.00001 0.31517 33 A12 0.10543 -0.12655 -0.00087 0.33218 34 A13 -0.19218 0.04081 -0.00004 0.35158 35 A14 -0.10582 0.16145 -0.00037 0.35703 36 A15 -0.12750 0.13508 -0.00013 0.36021 37 A16 -0.07967 0.11038 -0.00003 0.36335 38 A17 0.01004 -0.01560 -0.00041 0.36432 39 A18 -0.06117 0.02562 -0.00066 0.44732 40 A19 0.02349 0.01697 0.00001 0.57407 41 A20 -0.02182 -0.00162 -0.00111 0.59403 42 A21 0.00052 0.00709 0.00051 0.70303 43 A22 0.02345 0.00211 0.000001000.00000 44 A23 0.10401 -0.12834 0.000001000.00000 45 A24 -0.07894 0.13393 0.000001000.00000 46 A25 -0.12204 0.15287 0.000001000.00000 47 A26 -0.01247 -0.06560 0.000001000.00000 48 A27 0.02771 -0.10211 0.000001000.00000 49 A28 0.03098 -0.00100 0.000001000.00000 50 A29 0.03446 0.02307 0.000001000.00000 51 A30 0.00209 -0.01836 0.000001000.00000 52 A31 -0.00317 0.03087 0.000001000.00000 53 A32 -0.01874 0.05581 0.000001000.00000 54 A33 0.03543 -0.02088 0.000001000.00000 55 A34 0.07432 -0.06526 0.000001000.00000 56 A35 -0.05716 -0.06197 0.000001000.00000 57 A36 0.10687 -0.00418 0.000001000.00000 58 A37 -0.06876 -0.08460 0.000001000.00000 59 A38 -0.01988 0.05376 0.000001000.00000 60 A39 -0.05545 0.02181 0.000001000.00000 61 A40 0.05785 -0.01955 0.000001000.00000 62 D1 -0.00284 -0.00425 0.000001000.00000 63 D2 0.01231 0.00578 0.000001000.00000 64 D3 -0.02386 -0.02133 0.000001000.00000 65 D4 -0.00872 -0.01130 0.000001000.00000 66 D5 -0.04817 -0.00536 0.000001000.00000 67 D6 -0.16127 0.13831 0.000001000.00000 68 D7 -0.04962 -0.00769 0.000001000.00000 69 D8 -0.07048 -0.01675 0.000001000.00000 70 D9 -0.18358 0.12693 0.000001000.00000 71 D10 -0.07193 -0.01908 0.000001000.00000 72 D11 0.10814 -0.02155 0.000001000.00000 73 D12 0.21217 -0.16129 0.000001000.00000 74 D13 0.09396 -0.00823 0.000001000.00000 75 D14 0.12474 -0.01662 0.000001000.00000 76 D15 0.22877 -0.15637 0.000001000.00000 77 D16 0.11056 -0.00330 0.000001000.00000 78 D17 0.04467 -0.05686 0.000001000.00000 79 D18 0.04766 -0.10195 0.000001000.00000 80 D19 -0.06547 0.08032 0.000001000.00000 81 D20 -0.06247 0.03523 0.000001000.00000 82 D21 0.00897 0.01082 0.000001000.00000 83 D22 0.01468 -0.02254 0.000001000.00000 84 D23 0.00666 0.00558 0.000001000.00000 85 D24 0.04730 -0.00110 0.000001000.00000 86 D25 0.05301 -0.03446 0.000001000.00000 87 D26 0.04499 -0.00634 0.000001000.00000 88 D27 0.04400 0.02326 0.000001000.00000 89 D28 0.04970 -0.01010 0.000001000.00000 90 D29 0.04168 0.01802 0.000001000.00000 91 D30 0.02298 0.08668 0.000001000.00000 92 D31 -0.04201 0.08371 0.000001000.00000 93 D32 0.13715 -0.05195 0.000001000.00000 94 D33 0.07216 -0.05492 0.000001000.00000 95 D34 -0.11884 -0.03689 0.000001000.00000 96 D35 -0.09453 -0.01474 0.000001000.00000 97 D36 -0.04284 -0.03412 0.000001000.00000 98 D37 -0.18570 -0.00837 0.000001000.00000 99 D38 -0.16139 0.01378 0.000001000.00000 100 D39 -0.10970 -0.00560 0.000001000.00000 101 D40 -0.16407 -0.02708 0.000001000.00000 102 D41 -0.13976 -0.00493 0.000001000.00000 103 D42 -0.08807 -0.02431 0.000001000.00000 104 D43 -0.11754 -0.04419 0.000001000.00000 105 D44 -0.07172 0.00156 0.000001000.00000 106 D45 0.09252 -0.01473 0.000001000.00000 107 D46 -0.01422 0.05264 0.000001000.00000 108 D47 0.02003 -0.09725 0.000001000.00000 109 D48 0.08378 0.00262 0.000001000.00000 110 D49 0.00713 0.04042 0.000001000.00000 111 D50 0.04139 -0.10947 0.000001000.00000 112 D51 0.08795 0.05298 0.000001000.00000 113 D52 0.05785 0.08254 0.000001000.00000 114 D53 -0.01880 0.12034 0.000001000.00000 115 D54 0.01546 -0.02955 0.000001000.00000 116 D55 0.13887 -0.11980 0.000001000.00000 117 D56 0.10877 -0.09024 0.000001000.00000 118 D57 0.03212 -0.05243 0.000001000.00000 119 D58 0.06638 -0.20232 0.000001000.00000 RFO step: Lambda0=9.142439515D-07 Lambda=-2.84781202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06522382 RMS(Int)= 0.00423308 Iteration 2 RMS(Cart)= 0.00366816 RMS(Int)= 0.00176160 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00176159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63877 -0.00023 0.00000 0.00104 0.00231 2.64108 R2 2.08204 -0.00012 0.00000 -0.00039 -0.00039 2.08165 R3 2.61462 -0.00035 0.00000 -0.00131 -0.00013 2.61449 R4 2.08462 -0.00013 0.00000 -0.00123 -0.00123 2.08338 R5 2.60895 0.00041 0.00000 0.00048 0.00067 2.60962 R6 2.07705 -0.00005 0.00000 -0.00061 -0.00061 2.07644 R7 2.08097 0.00025 0.00000 0.00102 0.00070 2.08168 R8 3.95501 0.00002 0.00000 0.00881 0.00895 3.96396 R9 4.48710 0.00015 0.00000 0.00260 0.00173 4.48883 R10 5.93812 -0.00005 0.00000 -0.04183 -0.04248 5.89564 R11 4.61027 0.00000 0.00000 -0.05729 -0.05555 4.55472 R12 2.07924 -0.00004 0.00000 -0.00147 -0.00147 2.07778 R13 2.08026 -0.00125 0.00000 -0.00260 0.00015 2.08040 R14 4.07130 -0.00021 0.00000 -0.01678 -0.01943 4.05188 R15 4.14285 0.00048 0.00000 0.06178 0.06547 4.20832 R16 4.40722 -0.00004 0.00000 0.03517 0.03068 4.43790 R17 2.07808 0.00005 0.00000 0.00065 0.00145 2.07953 R18 2.08096 0.00010 0.00000 -0.00056 -0.00036 2.08061 R19 2.61051 0.00129 0.00000 0.00233 0.00121 2.61172 R20 2.08152 -0.00058 0.00000 -0.00300 -0.00148 2.08003 R21 2.07527 0.00006 0.00000 0.00135 0.00135 2.07662 A1 2.06895 -0.00002 0.00000 0.00012 0.00051 2.06946 A2 2.11019 0.00009 0.00000 -0.00042 -0.00164 2.10854 A3 2.08921 -0.00007 0.00000 0.00069 0.00141 2.09063 A4 2.05825 -0.00021 0.00000 0.00331 0.00420 2.06244 A5 2.13343 0.00037 0.00000 -0.00754 -0.00965 2.12378 A6 2.07846 -0.00016 0.00000 0.00458 0.00556 2.08401 A7 2.09566 0.00015 0.00000 0.00253 0.00318 2.09884 A8 2.11256 -0.00013 0.00000 -0.00275 -0.00365 2.10891 A9 1.69475 -0.00005 0.00000 0.00675 0.00711 1.70186 A10 2.00251 -0.00003 0.00000 0.00081 0.00091 2.00343 A11 1.79220 0.00005 0.00000 -0.00590 -0.00556 1.78664 A12 1.58061 0.00001 0.00000 -0.00310 -0.00356 1.57705 A13 2.76235 0.00017 0.00000 0.01186 0.01117 2.77352 A14 1.06251 -0.00009 0.00000 0.00271 0.00266 1.06517 A15 0.79571 -0.00012 0.00000 -0.01400 -0.01126 0.78445 A16 1.23061 0.00005 0.00000 0.04205 0.04205 1.27266 A17 0.63155 0.00003 0.00000 0.00507 0.00542 0.63696 A18 2.06774 0.00028 0.00000 0.01355 0.01379 2.08152 A19 2.14554 -0.00023 0.00000 -0.01424 -0.01352 2.13202 A20 1.79258 -0.00031 0.00000 -0.02131 -0.02178 1.77081 A21 1.99752 -0.00004 0.00000 0.00205 0.00184 1.99936 A22 1.78786 -0.00005 0.00000 -0.00916 -0.00893 1.77893 A23 1.48335 0.00033 0.00000 0.02664 0.02508 1.50843 A24 1.61152 -0.00035 0.00000 -0.06334 -0.06772 1.54380 A25 1.16872 -0.00003 0.00000 -0.02296 -0.02243 1.14629 A26 1.71344 -0.00024 0.00000 -0.04331 -0.04046 1.67298 A27 1.52280 0.00005 0.00000 0.01503 0.01566 1.53846 A28 1.84086 0.00029 0.00000 0.03697 0.03215 1.87301 A29 1.50289 0.00042 0.00000 0.06877 0.06565 1.56854 A30 2.00970 -0.00003 0.00000 -0.00018 -0.00013 2.00957 A31 2.09078 -0.00025 0.00000 -0.00341 -0.00329 2.08749 A32 2.10242 0.00026 0.00000 -0.00061 -0.00019 2.10223 A33 1.91461 -0.00006 0.00000 0.01326 0.00893 1.92354 A34 1.64664 -0.00018 0.00000 -0.02508 -0.02710 1.61953 A35 1.49402 0.00027 0.00000 0.02004 0.02457 1.51859 A36 1.93641 -0.00043 0.00000 -0.06725 -0.07021 1.86620 A37 1.86501 0.00032 0.00000 0.07232 0.07159 1.93659 A38 2.06883 0.00018 0.00000 0.01161 0.01337 2.08220 A39 2.12938 -0.00017 0.00000 -0.01703 -0.01712 2.11226 A40 2.01258 -0.00003 0.00000 0.00147 0.00063 2.01321 D1 0.05312 -0.00007 0.00000 -0.01559 -0.01563 0.03749 D2 3.02011 -0.00009 0.00000 -0.01270 -0.01434 3.00578 D3 -2.90373 -0.00007 0.00000 -0.01809 -0.01751 -2.92124 D4 0.06326 -0.00009 0.00000 -0.01520 -0.01622 0.04705 D5 2.96301 0.00015 0.00000 0.00854 0.00777 2.97078 D6 -0.59927 0.00011 0.00000 0.01036 0.00921 -0.59005 D7 1.05817 0.00007 0.00000 0.01036 0.00871 1.06688 D8 0.00828 0.00014 0.00000 0.00607 0.00596 0.01425 D9 2.72919 0.00011 0.00000 0.00789 0.00741 2.73660 D10 -1.89656 0.00006 0.00000 0.00789 0.00691 -1.88965 D11 -2.88277 -0.00014 0.00000 -0.03483 -0.03236 -2.91513 D12 0.68093 -0.00014 0.00000 -0.03937 -0.03893 0.64200 D13 -0.92926 -0.00029 0.00000 -0.05422 -0.05188 -0.98114 D14 0.08227 -0.00017 0.00000 -0.03205 -0.03120 0.05107 D15 -2.63721 -0.00017 0.00000 -0.03659 -0.03777 -2.67498 D16 2.03579 -0.00031 0.00000 -0.05144 -0.05072 1.98506 D17 1.64734 0.00005 0.00000 0.04910 0.05051 1.69785 D18 2.19871 -0.00009 0.00000 -0.00969 -0.01145 2.18727 D19 -1.89392 0.00006 0.00000 0.05127 0.05247 -1.84145 D20 -1.34255 -0.00007 0.00000 -0.00752 -0.00948 -1.35203 D21 0.86934 0.00041 0.00000 0.09712 0.09774 0.96707 D22 2.87678 0.00038 0.00000 0.09839 0.09891 2.97568 D23 -1.29658 0.00069 0.00000 0.10622 0.10792 -1.18866 D24 -1.27863 0.00025 0.00000 0.09381 0.09353 -1.18510 D25 0.72881 0.00022 0.00000 0.09507 0.09469 0.82351 D26 2.83865 0.00053 0.00000 0.10291 0.10371 2.94235 D27 2.98802 0.00027 0.00000 0.09446 0.09411 3.08213 D28 -1.28773 0.00024 0.00000 0.09572 0.09528 -1.19244 D29 0.82211 0.00055 0.00000 0.10356 0.10429 0.92640 D30 -1.98905 -0.00018 0.00000 -0.06818 -0.06272 -2.05177 D31 -1.77859 0.00017 0.00000 0.00894 0.01065 -1.76794 D32 1.55927 -0.00025 0.00000 -0.07530 -0.07187 1.48740 D33 1.76973 0.00009 0.00000 0.00182 0.00149 1.77122 D34 0.43399 0.00064 0.00000 0.15821 0.15866 0.59265 D35 2.57056 0.00074 0.00000 0.16344 0.16344 2.73399 D36 -1.70374 0.00073 0.00000 0.16711 0.16615 -1.53759 D37 2.58737 0.00080 0.00000 0.16057 0.16152 2.74889 D38 -1.55925 0.00089 0.00000 0.16581 0.16630 -1.39295 D39 0.44964 0.00089 0.00000 0.16948 0.16901 0.61865 D40 -1.70681 0.00083 0.00000 0.16804 0.16836 -1.53845 D41 0.42976 0.00092 0.00000 0.17328 0.17313 0.60289 D42 2.43864 0.00091 0.00000 0.17695 0.17585 2.61449 D43 1.61989 0.00057 0.00000 0.15250 0.14919 1.76909 D44 -0.73894 0.00087 0.00000 0.16890 0.17096 -0.56798 D45 0.49530 -0.00085 0.00000 -0.14797 -0.15057 0.34473 D46 -1.36586 -0.00067 0.00000 -0.13159 -0.12959 -1.49545 D47 2.19413 -0.00062 0.00000 -0.12130 -0.12144 2.07269 D48 0.32051 -0.00028 0.00000 -0.10930 -0.10669 0.21382 D49 -1.01839 -0.00046 0.00000 -0.09846 -0.09725 -1.11564 D50 2.54160 -0.00042 0.00000 -0.08817 -0.08910 2.45249 D51 -1.41019 -0.00062 0.00000 -0.11799 -0.12061 -1.53080 D52 -1.93244 -0.00026 0.00000 -0.11244 -0.10907 -2.04151 D53 3.01185 -0.00044 0.00000 -0.10161 -0.09964 2.91221 D54 0.28865 -0.00039 0.00000 -0.09131 -0.09149 0.19716 D55 2.17134 -0.00052 0.00000 -0.10707 -0.11132 2.06001 D56 1.64908 -0.00017 0.00000 -0.10152 -0.09978 1.54930 D57 0.31018 -0.00035 0.00000 -0.09068 -0.09035 0.21983 D58 -2.41301 -0.00030 0.00000 -0.08039 -0.08220 -2.49521 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.248063 0.001800 NO RMS Displacement 0.065279 0.001200 NO Predicted change in Energy=-2.306976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162721 0.776613 1.177389 2 6 0 -0.340096 -0.603698 1.048670 3 1 0 -0.843661 1.335898 1.838418 4 1 0 -1.179530 -1.073067 1.587653 5 6 0 0.696102 1.462163 0.336797 6 1 0 0.710426 2.560874 0.336280 7 1 0 1.617053 0.988095 -0.038141 8 6 0 0.368953 -1.342838 0.122412 9 1 0 0.054102 -2.373030 -0.097813 10 1 0 1.419810 -1.123546 -0.121699 11 6 0 -0.279497 1.024743 -1.467907 12 1 0 -1.261595 1.415953 -1.162295 13 1 0 0.381771 1.754134 -1.960793 14 1 0 0.780909 -0.688500 -2.210199 15 6 0 -0.126163 -0.328894 -1.700827 16 1 0 -0.998015 -0.994554 -1.766819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397602 0.000000 3 H 1.101562 2.153907 0.000000 4 H 2.150241 1.102480 2.445159 0.000000 5 C 1.383528 2.418316 2.154456 3.392644 0.000000 6 H 2.157183 3.409636 2.484386 4.282920 1.098805 7 H 2.165602 2.746888 3.114089 3.835684 1.101576 8 C 2.426464 1.380953 3.404517 2.148839 2.832141 9 H 3.404909 2.144843 4.279149 2.460193 3.912768 10 H 2.793321 2.176528 3.874820 3.111432 2.723943 11 C 2.659473 2.998108 3.368514 3.814095 2.097639 12 H 2.662780 3.133132 3.030735 3.710010 2.466169 13 H 3.331696 3.890672 4.013802 4.798145 2.337300 14 H 3.809560 3.447327 4.809232 4.291258 3.334626 15 C 3.083441 2.771465 3.976505 3.532348 2.834770 16 H 3.535973 2.917637 4.295645 3.360297 3.651122 6 7 8 9 10 6 H 0.000000 7 H 1.853591 0.000000 8 C 3.924451 2.648921 0.000000 9 H 4.996260 3.707227 1.099511 0.000000 10 H 3.779938 2.122478 1.100900 1.851199 0.000000 11 C 2.568023 2.375389 2.924901 3.678764 3.052060 12 H 2.728633 3.119839 3.452548 4.149768 3.836904 13 H 2.456703 2.410254 3.732445 4.539993 3.569431 14 H 4.128918 2.868439 2.457426 2.797867 2.226947 15 C 3.633243 2.745502 2.144160 2.603966 2.348436 16 H 4.470220 3.709151 2.357774 2.406808 2.927275 11 12 13 14 15 11 C 0.000000 12 H 1.100437 0.000000 13 H 1.101009 1.858122 0.000000 14 H 2.147244 3.114266 2.487564 0.000000 15 C 1.382062 2.150283 2.159765 1.100707 0.000000 16 H 2.164064 2.499093 3.081674 1.858716 1.098901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213894 -0.787661 0.233042 2 6 0 -1.298951 0.604954 0.314774 3 1 0 -1.792917 -1.393689 0.947816 4 1 0 -1.915958 1.042517 1.116835 5 6 0 -0.265696 -1.393695 -0.571814 6 1 0 -0.098200 -2.477886 -0.509792 7 1 0 0.047265 -0.931604 -1.521549 8 6 0 -0.484665 1.426851 -0.439183 9 1 0 -0.428291 2.497542 -0.195527 10 1 0 -0.193736 1.176542 -1.471020 11 6 0 1.436269 -0.620992 0.380202 12 1 0 1.178293 -0.986666 1.385535 13 1 0 2.044404 -1.309868 -0.226298 14 1 0 1.926375 1.109443 -0.792847 15 6 0 1.463399 0.738768 0.134411 16 1 0 1.413986 1.464323 0.958250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3892102 3.8553229 2.4621084 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2475579223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000443 -0.003742 0.006649 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.113591368143 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.52D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.65D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.41D-03 Max=4.24D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.82D-04 Max=1.06D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.83D-04 Max=2.04D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.68D-05 Max=3.93D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.30D-06 Max=1.18D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.77D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.45D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.16D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.72D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.16 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424495 -0.000710412 -0.000186660 2 6 -0.000160437 0.000525070 0.000034692 3 1 0.000033354 -0.000027753 -0.000102074 4 1 0.000025713 0.000094805 -0.000102234 5 6 -0.000885219 -0.000380637 0.000748058 6 1 -0.000401899 -0.000035146 0.000207239 7 1 0.000002049 0.000633650 -0.000177123 8 6 0.000941926 -0.000488150 -0.000891856 9 1 0.000707867 -0.000142785 -0.000232064 10 1 -0.000553321 0.000859611 0.001115339 11 6 0.001191445 0.001028608 -0.000322039 12 1 0.000335845 0.000413470 -0.000757743 13 1 0.000628650 -0.000401889 0.000469473 14 1 -0.001163203 -0.000299436 -0.000948805 15 6 -0.000612222 -0.001575743 0.000085388 16 1 -0.000515042 0.000506737 0.001060408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575743 RMS 0.000629775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000856651 RMS 0.000263372 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07036 0.00144 0.00632 0.00741 0.00938 Eigenvalues --- 0.01084 0.01111 0.01447 0.01588 0.01820 Eigenvalues --- 0.01982 0.02204 0.02247 0.02373 0.02591 Eigenvalues --- 0.02987 0.03641 0.03986 0.04290 0.04390 Eigenvalues --- 0.04721 0.05176 0.05500 0.05899 0.07809 Eigenvalues --- 0.11462 0.11616 0.14196 0.24601 0.28686 Eigenvalues --- 0.30720 0.31592 0.33142 0.35227 0.35796 Eigenvalues --- 0.36114 0.36352 0.36408 0.44472 0.57566 Eigenvalues --- 0.58967 0.707971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 D58 R16 1 0.48602 0.45859 0.19510 -0.18898 0.15952 A14 D12 A25 D15 R19 1 0.15856 -0.15674 0.15306 -0.15100 -0.13960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04567 0.12330 -0.00017 -0.07036 2 R2 0.00025 0.00231 -0.00229 0.00144 3 R3 -0.00306 -0.11830 0.00037 0.00632 4 R4 0.00015 0.00127 0.00004 0.00741 5 R5 0.04163 -0.11494 0.00003 0.00938 6 R6 0.00266 -0.00060 -0.00004 0.01084 7 R7 -0.00215 -0.01441 0.00001 0.01111 8 R8 -0.35948 0.48602 -0.00008 0.01447 9 R9 -0.12101 0.19510 -0.00002 0.01588 10 R10 -0.09676 0.05358 0.00011 0.01820 11 R11 -0.11332 0.01323 -0.00006 0.01982 12 R12 0.00321 -0.00039 -0.00002 0.02204 13 R13 -0.01491 -0.00314 0.00006 0.02247 14 R14 -0.36825 0.45859 0.00007 0.02373 15 R15 -0.07703 0.03685 -0.00011 0.02591 16 R16 -0.12623 0.15952 -0.00002 0.02987 17 R17 0.02835 -0.00571 -0.00001 0.03641 18 R18 -0.03070 -0.00660 -0.00001 0.03986 19 R19 0.05976 -0.13960 -0.00016 0.04290 20 R20 -0.01294 -0.00675 -0.00001 0.04390 21 R21 0.00251 -0.00314 0.00002 0.04721 22 A1 -0.00343 -0.04301 0.00000 0.05176 23 A2 0.01964 0.03167 -0.00020 0.05500 24 A3 -0.01284 0.01387 -0.00007 0.05899 25 A4 -0.02430 -0.03633 0.00033 0.07809 26 A5 0.06358 0.01957 -0.00004 0.11462 27 A6 -0.03628 0.01815 -0.00006 0.11616 28 A7 -0.03572 0.01513 0.00013 0.14196 29 A8 0.02498 0.02971 0.00008 0.24601 30 A9 -0.03454 -0.00401 -0.00082 0.28686 31 A10 -0.02602 0.00598 0.00009 0.30720 32 A11 0.02685 -0.00094 -0.00015 0.31592 33 A12 0.10798 -0.12443 -0.00060 0.33142 34 A13 -0.19647 0.04682 0.00007 0.35227 35 A14 -0.10899 0.15856 -0.00025 0.35796 36 A15 -0.13189 0.13337 -0.00012 0.36114 37 A16 -0.08689 0.11201 -0.00022 0.36352 38 A17 0.01320 -0.01447 0.00018 0.36408 39 A18 -0.05937 0.02346 -0.00064 0.44472 40 A19 0.02078 0.01861 0.00017 0.57566 41 A20 -0.02702 -0.00067 -0.00096 0.58967 42 A21 0.00199 0.00759 -0.00009 0.70797 43 A22 0.02371 -0.00005 0.000001000.00000 44 A23 0.10833 -0.12896 0.000001000.00000 45 A24 -0.06807 0.13035 0.000001000.00000 46 A25 -0.12317 0.15306 0.000001000.00000 47 A26 -0.01660 -0.07220 0.000001000.00000 48 A27 0.02727 -0.10001 0.000001000.00000 49 A28 0.03344 0.00059 0.000001000.00000 50 A29 0.03429 0.02539 0.000001000.00000 51 A30 0.00578 -0.01976 0.000001000.00000 52 A31 -0.00212 0.03152 0.000001000.00000 53 A32 -0.02281 0.05869 0.000001000.00000 54 A33 0.04216 -0.01960 0.000001000.00000 55 A34 0.07293 -0.07147 0.000001000.00000 56 A35 -0.06266 -0.06061 0.000001000.00000 57 A36 0.11018 -0.00091 0.000001000.00000 58 A37 -0.07026 -0.08457 0.000001000.00000 59 A38 -0.02130 0.05525 0.000001000.00000 60 A39 -0.05595 0.02315 0.000001000.00000 61 A40 0.05963 -0.01981 0.000001000.00000 62 D1 -0.00257 -0.00438 0.000001000.00000 63 D2 0.01341 0.00648 0.000001000.00000 64 D3 -0.02214 -0.02143 0.000001000.00000 65 D4 -0.00617 -0.01057 0.000001000.00000 66 D5 -0.04751 -0.00419 0.000001000.00000 67 D6 -0.15563 0.13814 0.000001000.00000 68 D7 -0.04483 -0.00555 0.000001000.00000 69 D8 -0.06835 -0.01557 0.000001000.00000 70 D9 -0.17647 0.12676 0.000001000.00000 71 D10 -0.06567 -0.01693 0.000001000.00000 72 D11 0.10216 -0.01492 0.000001000.00000 73 D12 0.20549 -0.15674 0.000001000.00000 74 D13 0.08740 -0.00536 0.000001000.00000 75 D14 0.11965 -0.00919 0.000001000.00000 76 D15 0.22298 -0.15100 0.000001000.00000 77 D16 0.10489 0.00038 0.000001000.00000 78 D17 0.03981 -0.06020 0.000001000.00000 79 D18 0.03772 -0.09772 0.000001000.00000 80 D19 -0.06581 0.07651 0.000001000.00000 81 D20 -0.06791 0.03899 0.000001000.00000 82 D21 -0.00472 0.01560 0.000001000.00000 83 D22 0.00356 -0.01496 0.000001000.00000 84 D23 -0.00607 0.01270 0.000001000.00000 85 D24 0.03736 0.00114 0.000001000.00000 86 D25 0.04563 -0.02942 0.000001000.00000 87 D26 0.03601 -0.00176 0.000001000.00000 88 D27 0.03460 0.02569 0.000001000.00000 89 D28 0.04288 -0.00487 0.000001000.00000 90 D29 0.03326 0.02279 0.000001000.00000 91 D30 0.02029 0.08555 0.000001000.00000 92 D31 -0.03743 0.08071 0.000001000.00000 93 D32 0.13298 -0.05349 0.000001000.00000 94 D33 0.07527 -0.05833 0.000001000.00000 95 D34 -0.12492 -0.03178 0.000001000.00000 96 D35 -0.10187 -0.00997 0.000001000.00000 97 D36 -0.04650 -0.02910 0.000001000.00000 98 D37 -0.19111 -0.00645 0.000001000.00000 99 D38 -0.16806 0.01536 0.000001000.00000 100 D39 -0.11269 -0.00378 0.000001000.00000 101 D40 -0.16638 -0.02495 0.000001000.00000 102 D41 -0.14334 -0.00314 0.000001000.00000 103 D42 -0.08797 -0.02227 0.000001000.00000 104 D43 -0.11641 -0.03855 0.000001000.00000 105 D44 -0.07719 -0.00173 0.000001000.00000 106 D45 0.09197 -0.01169 0.000001000.00000 107 D46 -0.01778 0.06254 0.000001000.00000 108 D47 0.01513 -0.09014 0.000001000.00000 109 D48 0.07448 0.00052 0.000001000.00000 110 D49 0.00225 0.04955 0.000001000.00000 111 D50 0.03516 -0.10313 0.000001000.00000 112 D51 0.09070 0.06268 0.000001000.00000 113 D52 0.05319 0.08788 0.000001000.00000 114 D53 -0.01904 0.13691 0.000001000.00000 115 D54 0.01387 -0.01577 0.000001000.00000 116 D55 0.13767 -0.11053 0.000001000.00000 117 D56 0.10016 -0.08533 0.000001000.00000 118 D57 0.02793 -0.03630 0.000001000.00000 119 D58 0.06084 -0.18898 0.000001000.00000 RFO step: Lambda0=3.908834616D-07 Lambda=-1.70031466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06038093 RMS(Int)= 0.00338606 Iteration 2 RMS(Cart)= 0.00303575 RMS(Int)= 0.00138114 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00138113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64108 -0.00054 0.00000 -0.00053 0.00050 2.64159 R2 2.08165 -0.00010 0.00000 0.00013 0.00013 2.08178 R3 2.61449 -0.00047 0.00000 -0.00200 -0.00112 2.61337 R4 2.08338 -0.00011 0.00000 -0.00064 -0.00064 2.08275 R5 2.60962 0.00016 0.00000 0.00052 0.00073 2.61035 R6 2.07644 -0.00004 0.00000 -0.00006 -0.00006 2.07638 R7 2.08168 0.00008 0.00000 -0.00039 0.00002 2.08169 R8 3.96396 0.00005 0.00000 0.01529 0.01473 3.97869 R9 4.48883 0.00010 0.00000 -0.00110 -0.00204 4.48679 R10 5.89564 -0.00021 0.00000 -0.05092 -0.05214 5.84350 R11 4.55472 -0.00008 0.00000 -0.07724 -0.07525 4.47947 R12 2.07778 -0.00002 0.00000 -0.00070 -0.00070 2.07708 R13 2.08040 -0.00080 0.00000 -0.00152 -0.00004 2.08036 R14 4.05188 -0.00014 0.00000 -0.01963 -0.02110 4.03077 R15 4.20832 0.00035 0.00000 0.06514 0.06759 4.27591 R16 4.43790 -0.00005 0.00000 0.02323 0.02041 4.45831 R17 2.07953 -0.00020 0.00000 -0.00101 0.00020 2.07972 R18 2.08061 -0.00006 0.00000 -0.00076 -0.00039 2.08022 R19 2.61172 0.00086 0.00000 0.00153 0.00069 2.61241 R20 2.08003 -0.00044 0.00000 -0.00149 -0.00050 2.07953 R21 2.07662 0.00004 0.00000 0.00081 0.00081 2.07743 A1 2.06946 -0.00004 0.00000 -0.00125 -0.00097 2.06849 A2 2.10854 0.00012 0.00000 0.00275 0.00179 2.11034 A3 2.09063 -0.00007 0.00000 -0.00101 -0.00047 2.09016 A4 2.06244 -0.00015 0.00000 0.00159 0.00221 2.06465 A5 2.12378 0.00027 0.00000 -0.00355 -0.00512 2.11866 A6 2.08401 -0.00012 0.00000 0.00191 0.00267 2.08668 A7 2.09884 0.00005 0.00000 -0.00124 -0.00077 2.09807 A8 2.10891 -0.00003 0.00000 0.00230 0.00188 2.11079 A9 1.70186 0.00003 0.00000 0.01229 0.01236 1.71422 A10 2.00343 -0.00003 0.00000 -0.00002 -0.00006 2.00337 A11 1.78664 -0.00001 0.00000 -0.00766 -0.00751 1.77913 A12 1.57705 0.00001 0.00000 -0.00787 -0.00820 1.56886 A13 2.77352 -0.00002 0.00000 -0.00987 -0.01108 2.76244 A14 1.06517 0.00000 0.00000 0.01058 0.01045 1.07562 A15 0.78445 -0.00003 0.00000 -0.00571 -0.00255 0.78190 A16 1.27266 0.00010 0.00000 0.05196 0.05150 1.32415 A17 0.63696 -0.00002 0.00000 0.00612 0.00667 0.64363 A18 2.08152 0.00016 0.00000 0.00717 0.00750 2.08902 A19 2.13202 -0.00017 0.00000 -0.00854 -0.00811 2.12391 A20 1.77081 -0.00017 0.00000 -0.01668 -0.01696 1.75385 A21 1.99936 -0.00001 0.00000 0.00167 0.00135 2.00071 A22 1.77893 -0.00003 0.00000 -0.00539 -0.00524 1.77369 A23 1.50843 0.00021 0.00000 0.02173 0.02071 1.52913 A24 1.54380 -0.00023 0.00000 -0.06075 -0.06289 1.48092 A25 1.14629 -0.00002 0.00000 -0.01929 -0.01884 1.12744 A26 1.67298 -0.00014 0.00000 -0.04087 -0.03799 1.63500 A27 1.53846 0.00006 0.00000 0.01310 0.01351 1.55197 A28 1.87301 0.00011 0.00000 0.02891 0.02439 1.89741 A29 1.56854 0.00028 0.00000 0.06859 0.06589 1.63443 A30 2.00957 0.00000 0.00000 0.00088 0.00084 2.01040 A31 2.08749 -0.00016 0.00000 0.00151 0.00161 2.08911 A32 2.10223 0.00015 0.00000 -0.00352 -0.00296 2.09927 A33 1.92354 -0.00013 0.00000 0.00678 0.00280 1.92634 A34 1.61953 -0.00007 0.00000 -0.02129 -0.02232 1.59722 A35 1.51859 0.00022 0.00000 0.02367 0.02723 1.54582 A36 1.86620 -0.00029 0.00000 -0.05978 -0.06212 1.80408 A37 1.93659 0.00017 0.00000 0.05711 0.05669 1.99328 A38 2.08220 0.00008 0.00000 0.00570 0.00698 2.08918 A39 2.11226 -0.00007 0.00000 -0.00967 -0.00975 2.10251 A40 2.01321 -0.00001 0.00000 0.00003 -0.00053 2.01268 D1 0.03749 -0.00006 0.00000 -0.01588 -0.01590 0.02159 D2 3.00578 -0.00005 0.00000 -0.01593 -0.01720 2.98857 D3 -2.92124 -0.00009 0.00000 -0.01882 -0.01801 -2.93926 D4 0.04705 -0.00008 0.00000 -0.01887 -0.01932 0.02773 D5 2.97078 0.00006 0.00000 -0.00453 -0.00568 2.96510 D6 -0.59005 0.00001 0.00000 -0.00166 -0.00279 -0.59284 D7 1.06688 0.00003 0.00000 -0.00301 -0.00454 1.06234 D8 0.01425 0.00002 0.00000 -0.00749 -0.00777 0.00647 D9 2.73660 -0.00003 0.00000 -0.00462 -0.00488 2.73172 D10 -1.88965 -0.00001 0.00000 -0.00597 -0.00664 -1.89629 D11 -2.91513 -0.00008 0.00000 -0.02016 -0.01827 -2.93340 D12 0.64200 -0.00006 0.00000 -0.02148 -0.02078 0.62122 D13 -0.98114 -0.00016 0.00000 -0.03496 -0.03300 -1.01413 D14 0.05107 -0.00008 0.00000 -0.02025 -0.01965 0.03142 D15 -2.67498 -0.00005 0.00000 -0.02157 -0.02216 -2.69714 D16 1.98506 -0.00016 0.00000 -0.03505 -0.03438 1.95069 D17 1.69785 0.00019 0.00000 0.06445 0.06515 1.76300 D18 2.18727 -0.00004 0.00000 -0.01186 -0.01428 2.17299 D19 -1.84145 0.00016 0.00000 0.06685 0.06770 -1.77375 D20 -1.35203 -0.00007 0.00000 -0.00946 -0.01173 -1.36376 D21 0.96707 0.00033 0.00000 0.10901 0.10935 1.07642 D22 2.97568 0.00033 0.00000 0.11067 0.11086 3.08654 D23 -1.18866 0.00053 0.00000 0.11588 0.11679 -1.07187 D24 -1.18510 0.00027 0.00000 0.10836 0.10817 -1.07693 D25 0.82351 0.00027 0.00000 0.11002 0.10968 0.93319 D26 2.94235 0.00047 0.00000 0.11523 0.11562 3.05797 D27 3.08213 0.00030 0.00000 0.11117 0.11098 -3.09007 D28 -1.19244 0.00030 0.00000 0.11283 0.11249 -1.07995 D29 0.92640 0.00050 0.00000 0.11804 0.11843 1.04482 D30 -2.05177 -0.00005 0.00000 -0.04987 -0.04595 -2.09772 D31 -1.76794 0.00007 0.00000 0.00660 0.00764 -1.76031 D32 1.48740 -0.00006 0.00000 -0.05250 -0.04984 1.43755 D33 1.77122 0.00006 0.00000 0.00398 0.00374 1.77496 D34 0.59265 0.00033 0.00000 0.13898 0.13901 0.73167 D35 2.73399 0.00034 0.00000 0.13730 0.13716 2.87116 D36 -1.53759 0.00034 0.00000 0.13876 0.13782 -1.39977 D37 2.74889 0.00043 0.00000 0.13828 0.13880 2.88769 D38 -1.39295 0.00045 0.00000 0.13659 0.13695 -1.25600 D39 0.61865 0.00044 0.00000 0.13805 0.13761 0.75626 D40 -1.53845 0.00047 0.00000 0.14426 0.14424 -1.39421 D41 0.60289 0.00048 0.00000 0.14257 0.14239 0.74528 D42 2.61449 0.00048 0.00000 0.14404 0.14305 2.75754 D43 1.76909 0.00028 0.00000 0.12618 0.12381 1.89289 D44 -0.56798 0.00047 0.00000 0.14317 0.14479 -0.42319 D45 0.34473 -0.00062 0.00000 -0.14557 -0.14699 0.19774 D46 -1.49545 -0.00048 0.00000 -0.12631 -0.12435 -1.61980 D47 2.07269 -0.00046 0.00000 -0.11581 -0.11553 1.95716 D48 0.21382 -0.00020 0.00000 -0.09480 -0.09359 0.12023 D49 -1.11564 -0.00032 0.00000 -0.09092 -0.09039 -1.20604 D50 2.45249 -0.00030 0.00000 -0.08042 -0.08156 2.37093 D51 -1.53080 -0.00044 0.00000 -0.11504 -0.11687 -1.64767 D52 -2.04151 -0.00018 0.00000 -0.09965 -0.09743 -2.13894 D53 2.91221 -0.00031 0.00000 -0.09577 -0.09423 2.81797 D54 0.19716 -0.00029 0.00000 -0.08528 -0.08541 0.11175 D55 2.06001 -0.00041 0.00000 -0.11243 -0.11580 1.94421 D56 1.54930 -0.00015 0.00000 -0.09704 -0.09637 1.45293 D57 0.21983 -0.00027 0.00000 -0.09316 -0.09317 0.12666 D58 -2.49521 -0.00025 0.00000 -0.08266 -0.08434 -2.57956 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.229747 0.001800 NO RMS Displacement 0.060290 0.001200 NO Predicted change in Energy=-1.304085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185577 0.763128 1.178127 2 6 0 -0.326397 -0.620889 1.041374 3 1 0 -0.893577 1.302175 1.827553 4 1 0 -1.154541 -1.116853 1.573272 5 6 0 0.673492 1.474122 0.360203 6 1 0 0.655413 2.572744 0.361415 7 1 0 1.616041 1.028171 0.004931 8 6 0 0.407688 -1.330330 0.110832 9 1 0 0.141264 -2.373021 -0.112609 10 1 0 1.445823 -1.059131 -0.135473 11 6 0 -0.230400 1.025762 -1.487713 12 1 0 -1.183886 1.504598 -1.217950 13 1 0 0.501048 1.683712 -1.981528 14 1 0 0.659332 -0.783485 -2.239121 15 6 0 -0.182381 -0.341712 -1.684749 16 1 0 -1.105494 -0.938647 -1.677438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397867 0.000000 3 H 1.101631 2.153589 0.000000 4 H 2.151595 1.102143 2.446315 0.000000 5 C 1.382936 2.419265 2.153692 3.395055 0.000000 6 H 2.156153 3.409632 2.482595 4.284584 1.098772 7 H 2.166209 2.750759 3.113713 3.838874 1.101584 8 C 2.423560 1.381338 3.401544 2.150550 2.828035 9 H 3.407088 2.149500 4.282778 2.469669 3.912457 10 H 2.776263 2.172047 3.860315 3.112079 2.694357 11 C 2.679121 3.019429 3.392226 3.848957 2.105431 12 H 2.699552 3.218311 3.065998 3.829333 2.437488 13 H 3.361897 3.890217 4.074267 4.818791 2.357407 14 H 3.844927 3.429248 4.826939 4.235046 3.442887 15 C 3.068670 2.744162 3.942642 3.487212 2.865589 16 H 3.449135 2.846032 4.165472 3.255961 3.624669 6 7 8 9 10 6 H 0.000000 7 H 1.853535 0.000000 8 C 3.918947 2.652142 0.000000 9 H 4.994961 3.709028 1.099141 0.000000 10 H 3.749955 2.098932 1.100881 1.851676 0.000000 11 C 2.568481 2.374307 2.917819 3.685209 2.997508 12 H 2.649217 3.092250 3.512205 4.244258 3.828816 13 H 2.510694 2.370435 3.670305 4.481003 3.438562 14 H 4.245830 3.038611 2.425828 2.705008 2.262716 15 C 3.658243 2.822396 2.132993 2.588936 2.359236 16 H 4.425786 3.755728 2.375088 2.461813 2.983520 11 12 13 14 15 11 C 0.000000 12 H 1.100541 0.000000 13 H 1.100804 1.858531 0.000000 14 H 2.151653 3.110557 2.485653 0.000000 15 C 1.382430 2.151690 2.158123 1.100442 0.000000 16 H 2.158863 2.487312 3.090343 1.858541 1.099329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228810 -0.753788 0.259340 2 6 0 -1.281206 0.642284 0.306984 3 1 0 -1.806627 -1.327392 1.001429 4 1 0 -1.883235 1.115755 1.099516 5 6 0 -0.314097 -1.403246 -0.549373 6 1 0 -0.167429 -2.488306 -0.457539 7 1 0 -0.012876 -0.977007 -1.519463 8 6 0 -0.447555 1.420589 -0.472350 9 1 0 -0.369303 2.499286 -0.276389 10 1 0 -0.156717 1.116779 -1.489726 11 6 0 1.447532 -0.650254 0.323842 12 1 0 1.235360 -1.096722 1.307122 13 1 0 2.032701 -1.282585 -0.361362 14 1 0 1.957022 1.180772 -0.684808 15 6 0 1.458959 0.725061 0.184234 16 1 0 1.362163 1.375543 1.065158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813378 3.8586200 2.4586456 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2254421903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.001387 -0.002210 0.009602 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.112276190637 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.01D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.68D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.74D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.67D-04 Max=9.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.62D-04 Max=1.85D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.78D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=7.22D-06 Max=8.47D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.45D-06 Max=1.55D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.29D-07 Max=1.69D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.13D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.87 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254608 -0.000592711 -0.000171494 2 6 -0.000053314 0.000537527 0.000013579 3 1 0.000065886 -0.000021295 -0.000034410 4 1 0.000060398 0.000050675 -0.000033713 5 6 -0.000473568 -0.000373794 0.000371248 6 1 -0.000275434 -0.000031004 0.000145895 7 1 -0.000173263 0.000552971 -0.000094253 8 6 0.000471275 -0.000224040 -0.000583971 9 1 0.000337248 -0.000064207 -0.000063121 10 1 -0.000305194 0.000380509 0.000604731 11 6 0.000601761 0.000798250 -0.000169754 12 1 0.000486001 0.000155206 -0.000493065 13 1 0.000309453 -0.000353934 0.000325019 14 1 -0.000703267 -0.000034096 -0.000486112 15 6 -0.000412204 -0.001044587 0.000097243 16 1 -0.000190386 0.000264530 0.000572178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044587 RMS 0.000390742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597915 RMS 0.000162241 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07044 0.00138 0.00634 0.00743 0.00942 Eigenvalues --- 0.01099 0.01128 0.01417 0.01594 0.01851 Eigenvalues --- 0.01982 0.02211 0.02239 0.02363 0.02574 Eigenvalues --- 0.02949 0.03633 0.03990 0.04257 0.04471 Eigenvalues --- 0.04762 0.05218 0.05451 0.05882 0.07911 Eigenvalues --- 0.11466 0.11584 0.14185 0.24681 0.28859 Eigenvalues --- 0.30918 0.31724 0.33008 0.35252 0.35833 Eigenvalues --- 0.36155 0.36323 0.36414 0.44402 0.57729 Eigenvalues --- 0.58751 0.711551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 D58 R16 1 0.48224 0.46864 0.19590 -0.17531 0.16794 A14 A25 D12 D53 D15 1 0.15536 0.15408 -0.15315 0.15217 -0.14710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04432 0.12348 -0.00015 -0.07044 2 R2 0.00050 0.00207 -0.00129 0.00138 3 R3 0.00634 -0.11770 0.00008 0.00634 4 R4 0.00045 0.00147 0.00001 0.00743 5 R5 0.03128 -0.11555 0.00002 0.00942 6 R6 0.00279 -0.00058 0.00002 0.01099 7 R7 -0.02337 -0.01256 0.00003 0.01128 8 R8 -0.37240 0.48224 -0.00009 0.01417 9 R9 -0.11567 0.19590 -0.00003 0.01594 10 R10 -0.09056 0.04180 0.00012 0.01851 11 R11 -0.13024 0.01801 -0.00006 0.01982 12 R12 0.00335 -0.00069 -0.00001 0.02211 13 R13 -0.02262 -0.00471 0.00008 0.02239 14 R14 -0.35230 0.46864 0.00009 0.02363 15 R15 -0.13471 0.03106 -0.00009 0.02574 16 R16 -0.09697 0.16794 0.00001 0.02949 17 R17 0.02368 -0.00459 0.00002 0.03633 18 R18 -0.02296 -0.00680 0.00000 0.03990 19 R19 0.06242 -0.14067 -0.00012 0.04257 20 R20 -0.01035 -0.00721 -0.00005 0.04471 21 R21 0.00264 -0.00305 0.00001 0.04762 22 A1 -0.00691 -0.04157 0.00003 0.05218 23 A2 0.02691 0.02865 -0.00013 0.05451 24 A3 -0.01686 0.01520 -0.00006 0.05882 25 A4 -0.01741 -0.03755 0.00016 0.07911 26 A5 0.05133 0.02187 -0.00004 0.11466 27 A6 -0.03003 0.01716 -0.00004 0.11584 28 A7 -0.04001 0.01763 0.00012 0.14185 29 A8 0.02834 0.02821 -0.00018 0.24681 30 A9 -0.05403 -0.00335 -0.00049 0.28859 31 A10 -0.02254 0.00388 0.00006 0.30918 32 A11 0.02861 -0.00249 -0.00020 0.31724 33 A12 0.12191 -0.12215 -0.00037 0.33008 34 A13 -0.19678 0.05412 0.00008 0.35252 35 A14 -0.11709 0.15536 -0.00013 0.35833 36 A15 -0.13725 0.13188 -0.00011 0.36155 37 A16 -0.10107 0.11379 -0.00016 0.36323 38 A17 0.01355 -0.01319 0.00007 0.36414 39 A18 -0.05053 0.02142 -0.00055 0.44402 40 A19 0.00543 0.02055 0.00023 0.57729 41 A20 -0.02964 0.00038 0.00063 0.58751 42 A21 0.00620 0.00811 -0.00019 0.71155 43 A22 0.01975 -0.00149 0.000001000.00000 44 A23 0.11941 -0.13017 0.000001000.00000 45 A24 -0.06608 0.12736 0.000001000.00000 46 A25 -0.12777 0.15408 0.000001000.00000 47 A26 -0.00575 -0.07672 0.000001000.00000 48 A27 0.00712 -0.09645 0.000001000.00000 49 A28 0.04184 0.00056 0.000001000.00000 50 A29 0.03517 0.02590 0.000001000.00000 51 A30 0.00801 -0.02105 0.000001000.00000 52 A31 0.01046 0.03179 0.000001000.00000 53 A32 -0.03764 0.05987 0.000001000.00000 54 A33 0.03321 -0.01870 0.000001000.00000 55 A34 0.03429 -0.07776 0.000001000.00000 56 A35 -0.06696 -0.05788 0.000001000.00000 57 A36 0.09715 0.00114 0.000001000.00000 58 A37 -0.07326 -0.08253 0.000001000.00000 59 A38 -0.01206 0.05684 0.000001000.00000 60 A39 -0.05408 0.02400 0.000001000.00000 61 A40 0.07057 -0.01986 0.000001000.00000 62 D1 -0.00351 -0.00443 0.000001000.00000 63 D2 0.01877 0.00684 0.000001000.00000 64 D3 -0.02149 -0.02022 0.000001000.00000 65 D4 0.00079 -0.00895 0.000001000.00000 66 D5 -0.04780 -0.00238 0.000001000.00000 67 D6 -0.14881 0.13757 0.000001000.00000 68 D7 -0.03231 -0.00337 0.000001000.00000 69 D8 -0.06710 -0.01258 0.000001000.00000 70 D9 -0.16810 0.12737 0.000001000.00000 71 D10 -0.05161 -0.01357 0.000001000.00000 72 D11 0.08538 -0.00934 0.000001000.00000 73 D12 0.19450 -0.15315 0.000001000.00000 74 D13 0.06907 -0.00225 0.000001000.00000 75 D14 0.10931 -0.00329 0.000001000.00000 76 D15 0.21843 -0.14710 0.000001000.00000 77 D16 0.09300 0.00381 0.000001000.00000 78 D17 0.03037 -0.06468 0.000001000.00000 79 D18 0.02570 -0.09303 0.000001000.00000 80 D19 -0.07028 0.07086 0.000001000.00000 81 D20 -0.07495 0.04251 0.000001000.00000 82 D21 -0.01985 0.02042 0.000001000.00000 83 D22 -0.01144 -0.00740 0.000001000.00000 84 D23 -0.04121 0.01961 0.000001000.00000 85 D24 0.03279 0.00352 0.000001000.00000 86 D25 0.04120 -0.02430 0.000001000.00000 87 D26 0.01143 0.00271 0.000001000.00000 88 D27 0.02472 0.02824 0.000001000.00000 89 D28 0.03314 0.00042 0.000001000.00000 90 D29 0.00336 0.02743 0.000001000.00000 91 D30 0.00561 0.08617 0.000001000.00000 92 D31 -0.03962 0.07879 0.000001000.00000 93 D32 0.12219 -0.05366 0.000001000.00000 94 D33 0.07696 -0.06105 0.000001000.00000 95 D34 -0.13295 -0.02676 0.000001000.00000 96 D35 -0.12160 -0.00484 0.000001000.00000 97 D36 -0.05268 -0.02454 0.000001000.00000 98 D37 -0.19151 -0.00398 0.000001000.00000 99 D38 -0.18016 0.01794 0.000001000.00000 100 D39 -0.11123 -0.00177 0.000001000.00000 101 D40 -0.15946 -0.02274 0.000001000.00000 102 D41 -0.14811 -0.00082 0.000001000.00000 103 D42 -0.07919 -0.02053 0.000001000.00000 104 D43 -0.11749 -0.03378 0.000001000.00000 105 D44 -0.07267 -0.00551 0.000001000.00000 106 D45 0.11127 -0.00909 0.000001000.00000 107 D46 0.05156 0.07217 0.000001000.00000 108 D47 0.02265 -0.08274 0.000001000.00000 109 D48 0.08354 -0.00134 0.000001000.00000 110 D49 0.05990 0.05796 0.000001000.00000 111 D50 0.03099 -0.09695 0.000001000.00000 112 D51 0.08436 0.07091 0.000001000.00000 113 D52 0.04830 0.09286 0.000001000.00000 114 D53 0.02466 0.15217 0.000001000.00000 115 D54 -0.00425 -0.00274 0.000001000.00000 116 D55 0.13058 -0.10166 0.000001000.00000 117 D56 0.09452 -0.07971 0.000001000.00000 118 D57 0.07088 -0.02040 0.000001000.00000 119 D58 0.04196 -0.17531 0.000001000.00000 RFO step: Lambda0=3.347740362D-07 Lambda=-7.78201520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04921650 RMS(Int)= 0.00221056 Iteration 2 RMS(Cart)= 0.00199757 RMS(Int)= 0.00088814 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00088814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 -0.00051 0.00000 -0.00080 -0.00017 2.64142 R2 2.08178 -0.00007 0.00000 0.00023 0.00023 2.08201 R3 2.61337 -0.00031 0.00000 -0.00163 -0.00117 2.61220 R4 2.08275 -0.00008 0.00000 -0.00038 -0.00038 2.08237 R5 2.61035 0.00006 0.00000 0.00049 0.00068 2.61103 R6 2.07638 -0.00003 0.00000 0.00010 0.00010 2.07648 R7 2.08169 -0.00007 0.00000 -0.00108 -0.00052 2.08118 R8 3.97869 0.00004 0.00000 0.01571 0.01507 3.99376 R9 4.48679 0.00005 0.00000 -0.00457 -0.00533 4.48146 R10 5.84350 -0.00025 0.00000 -0.05310 -0.05408 5.78943 R11 4.47947 -0.00005 0.00000 -0.06715 -0.06563 4.41385 R12 2.07708 -0.00001 0.00000 -0.00034 -0.00034 2.07674 R13 2.08036 -0.00045 0.00000 -0.00067 0.00000 2.08036 R14 4.03077 -0.00008 0.00000 -0.01623 -0.01689 4.01388 R15 4.27591 0.00020 0.00000 0.05865 0.06004 4.33595 R16 4.45831 -0.00005 0.00000 0.01350 0.01200 4.47031 R17 2.07972 -0.00028 0.00000 -0.00151 -0.00056 2.07916 R18 2.08022 -0.00012 0.00000 -0.00082 -0.00055 2.07966 R19 2.61241 0.00060 0.00000 0.00094 0.00044 2.61285 R20 2.07953 -0.00029 0.00000 -0.00066 -0.00011 2.07942 R21 2.07743 0.00002 0.00000 0.00041 0.00041 2.07784 A1 2.06849 -0.00004 0.00000 -0.00136 -0.00114 2.06734 A2 2.11034 0.00011 0.00000 0.00313 0.00242 2.11276 A3 2.09016 -0.00006 0.00000 -0.00130 -0.00092 2.08923 A4 2.06465 -0.00009 0.00000 0.00091 0.00127 2.06592 A5 2.11866 0.00017 0.00000 -0.00185 -0.00282 2.11584 A6 2.08668 -0.00008 0.00000 0.00080 0.00128 2.08796 A7 2.09807 0.00001 0.00000 -0.00216 -0.00188 2.09619 A8 2.11079 -0.00001 0.00000 0.00316 0.00305 2.11383 A9 1.71422 0.00003 0.00000 0.01198 0.01202 1.72624 A10 2.00337 -0.00002 0.00000 -0.00029 -0.00039 2.00297 A11 1.77913 -0.00001 0.00000 -0.00461 -0.00464 1.77448 A12 1.56886 0.00002 0.00000 -0.00975 -0.00997 1.55889 A13 2.76244 -0.00004 0.00000 -0.01610 -0.01705 2.74539 A14 1.07562 0.00002 0.00000 0.01272 0.01268 1.08829 A15 0.78190 0.00002 0.00000 0.00271 0.00508 0.78698 A16 1.32415 0.00007 0.00000 0.04749 0.04691 1.37106 A17 0.64363 -0.00004 0.00000 0.00662 0.00708 0.65071 A18 2.08902 0.00009 0.00000 0.00362 0.00387 2.09289 A19 2.12391 -0.00011 0.00000 -0.00525 -0.00500 2.11891 A20 1.75385 -0.00008 0.00000 -0.01253 -0.01262 1.74123 A21 2.00071 0.00001 0.00000 0.00138 0.00111 2.00182 A22 1.77369 -0.00001 0.00000 -0.00125 -0.00117 1.77252 A23 1.52913 0.00012 0.00000 0.01498 0.01439 1.54352 A24 1.48092 -0.00013 0.00000 -0.04910 -0.04995 1.43097 A25 1.12744 -0.00001 0.00000 -0.01354 -0.01323 1.11421 A26 1.63500 -0.00003 0.00000 -0.03240 -0.03028 1.60471 A27 1.55197 0.00005 0.00000 0.01226 0.01238 1.56435 A28 1.89741 0.00001 0.00000 0.01780 0.01471 1.91211 A29 1.63443 0.00014 0.00000 0.05590 0.05410 1.68853 A30 2.01040 0.00000 0.00000 0.00101 0.00095 2.01135 A31 2.08911 -0.00010 0.00000 0.00296 0.00297 2.09208 A32 2.09927 0.00009 0.00000 -0.00339 -0.00290 2.09637 A33 1.92634 -0.00011 0.00000 -0.00037 -0.00313 1.92321 A34 1.59722 -0.00001 0.00000 -0.01534 -0.01571 1.58151 A35 1.54582 0.00014 0.00000 0.02253 0.02473 1.57055 A36 1.80408 -0.00017 0.00000 -0.04967 -0.05118 1.75290 A37 1.99328 0.00009 0.00000 0.04167 0.04138 2.03466 A38 2.08918 0.00003 0.00000 0.00282 0.00354 2.09272 A39 2.10251 -0.00003 0.00000 -0.00537 -0.00534 2.09717 A40 2.01268 0.00000 0.00000 -0.00023 -0.00057 2.01211 D1 0.02159 -0.00004 0.00000 -0.01344 -0.01344 0.00815 D2 2.98857 -0.00002 0.00000 -0.01427 -0.01506 2.97351 D3 -2.93926 -0.00008 0.00000 -0.01623 -0.01558 -2.95483 D4 0.02773 -0.00005 0.00000 -0.01706 -0.01720 0.01053 D5 2.96510 0.00004 0.00000 -0.00742 -0.00837 2.95673 D6 -0.59284 -0.00003 0.00000 -0.00550 -0.00630 -0.59914 D7 1.06234 0.00002 0.00000 -0.00905 -0.01008 1.05225 D8 0.00647 0.00000 0.00000 -0.01025 -0.01052 -0.00404 D9 2.73172 -0.00007 0.00000 -0.00833 -0.00844 2.72328 D10 -1.89629 -0.00002 0.00000 -0.01188 -0.01223 -1.90852 D11 -2.93340 -0.00006 0.00000 -0.01253 -0.01137 -2.94477 D12 0.62122 -0.00002 0.00000 -0.01219 -0.01160 0.60962 D13 -1.01413 -0.00009 0.00000 -0.02104 -0.01975 -1.03389 D14 0.03142 -0.00004 0.00000 -0.01337 -0.01302 0.01840 D15 -2.69714 0.00000 0.00000 -0.01303 -0.01325 -2.71040 D16 1.95069 -0.00006 0.00000 -0.02187 -0.02140 1.92928 D17 1.76300 0.00015 0.00000 0.05819 0.05815 1.82115 D18 2.17299 -0.00003 0.00000 -0.01514 -0.01692 2.15607 D19 -1.77375 0.00010 0.00000 0.05953 0.05973 -1.71401 D20 -1.36376 -0.00008 0.00000 -0.01380 -0.01534 -1.37910 D21 1.07642 0.00021 0.00000 0.09586 0.09612 1.17254 D22 3.08654 0.00022 0.00000 0.09734 0.09739 -3.09925 D23 -1.07187 0.00033 0.00000 0.10178 0.10218 -0.96968 D24 -1.07693 0.00018 0.00000 0.09544 0.09541 -0.98153 D25 0.93319 0.00019 0.00000 0.09692 0.09668 1.02987 D26 3.05797 0.00031 0.00000 0.10136 0.10147 -3.12375 D27 -3.09007 0.00020 0.00000 0.09846 0.09850 -2.99157 D28 -1.07995 0.00021 0.00000 0.09993 0.09977 -0.98018 D29 1.04482 0.00033 0.00000 0.10438 0.10457 1.14939 D30 -2.09772 0.00000 0.00000 -0.03220 -0.02989 -2.12760 D31 -1.76031 0.00002 0.00000 0.00586 0.00635 -1.75395 D32 1.43755 0.00002 0.00000 -0.03247 -0.03081 1.40674 D33 1.77496 0.00005 0.00000 0.00559 0.00543 1.78039 D34 0.73167 0.00013 0.00000 0.10930 0.10918 0.84085 D35 2.87116 0.00013 0.00000 0.10529 0.10519 2.97635 D36 -1.39977 0.00013 0.00000 0.10568 0.10507 -1.29470 D37 2.88769 0.00020 0.00000 0.10814 0.10835 2.99604 D38 -1.25600 0.00019 0.00000 0.10413 0.10436 -1.15165 D39 0.75626 0.00020 0.00000 0.10452 0.10423 0.86049 D40 -1.39421 0.00023 0.00000 0.11260 0.11244 -1.28177 D41 0.74528 0.00023 0.00000 0.10858 0.10845 0.85373 D42 2.75754 0.00023 0.00000 0.10898 0.10833 2.86587 D43 1.89289 0.00012 0.00000 0.09516 0.09384 1.98673 D44 -0.42319 0.00024 0.00000 0.11277 0.11387 -0.30932 D45 0.19774 -0.00035 0.00000 -0.12224 -0.12272 0.07502 D46 -1.61980 -0.00027 0.00000 -0.10405 -0.10258 -1.72238 D47 1.95716 -0.00026 0.00000 -0.09674 -0.09631 1.86085 D48 0.12023 -0.00013 0.00000 -0.07533 -0.07496 0.04527 D49 -1.20604 -0.00020 0.00000 -0.07566 -0.07552 -1.28155 D50 2.37093 -0.00019 0.00000 -0.06836 -0.06924 2.30168 D51 -1.64767 -0.00026 0.00000 -0.09517 -0.09613 -1.74380 D52 -2.13894 -0.00011 0.00000 -0.07665 -0.07544 -2.21438 D53 2.81797 -0.00019 0.00000 -0.07698 -0.07599 2.74198 D54 0.11175 -0.00018 0.00000 -0.06968 -0.06972 0.04203 D55 1.94421 -0.00024 0.00000 -0.09691 -0.09896 1.84525 D56 1.45293 -0.00009 0.00000 -0.07838 -0.07826 1.37467 D57 0.12666 -0.00016 0.00000 -0.07872 -0.07881 0.04785 D58 -2.57956 -0.00015 0.00000 -0.07141 -0.07254 -2.65210 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.192912 0.001800 NO RMS Displacement 0.049119 0.001200 NO Predicted change in Energy=-5.279210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202671 0.751264 1.179683 2 6 0 -0.312982 -0.634777 1.036492 3 1 0 -0.930080 1.272031 1.822749 4 1 0 -1.128600 -1.152629 1.566470 5 6 0 0.651633 1.485138 0.378188 6 1 0 0.602240 2.582851 0.380143 7 1 0 1.611965 1.067206 0.037630 8 6 0 0.435766 -1.319925 0.098926 9 1 0 0.204097 -2.370354 -0.126125 10 1 0 1.462201 -1.011280 -0.152285 11 6 0 -0.188594 1.022744 -1.505078 12 1 0 -1.112263 1.572297 -1.269778 13 1 0 0.598826 1.616005 -1.994092 14 1 0 0.557248 -0.853729 -2.254880 15 6 0 -0.226950 -0.349461 -1.670427 16 1 0 -1.183987 -0.887037 -1.606488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397778 0.000000 3 H 1.101751 2.152888 0.000000 4 H 2.152152 1.101944 2.446235 0.000000 5 C 1.382317 2.420307 2.152670 3.396919 0.000000 6 H 2.154497 3.409040 2.479388 4.284506 1.098825 7 H 2.167259 2.756791 3.112973 3.843920 1.101311 8 C 2.421872 1.381695 3.399314 2.151492 2.827183 9 H 3.408093 2.152040 4.283858 2.474634 3.914006 10 H 2.766316 2.169383 3.851919 3.112290 2.677784 11 C 2.698489 3.036845 3.418535 3.879467 2.113406 12 H 2.738852 3.290730 3.112406 3.933165 2.415516 13 H 3.385709 3.883536 4.126033 4.829797 2.376474 14 H 3.866485 3.411506 4.833018 4.187379 3.523104 15 C 3.055374 2.723273 3.914832 3.454787 2.886951 16 H 3.377834 2.794213 4.060260 3.184535 3.596617 6 7 8 9 10 6 H 0.000000 7 H 1.853116 0.000000 8 C 3.916434 2.661878 0.000000 9 H 4.994904 3.718297 1.098963 0.000000 10 H 3.733737 2.092511 1.100880 1.852186 0.000000 11 C 2.571655 2.371485 2.907017 3.683590 2.948292 12 H 2.585145 3.063633 3.554530 4.311060 3.814645 13 H 2.563551 2.335707 3.609293 4.419975 3.322694 14 H 4.330757 3.171439 2.402603 2.637512 2.294487 15 C 3.672988 2.882016 2.124053 2.579667 2.365585 16 H 4.379204 3.786758 2.391532 2.513659 3.021995 11 12 13 14 15 11 C 0.000000 12 H 1.100244 0.000000 13 H 1.100511 1.858593 0.000000 14 H 2.153981 3.105365 2.483813 0.000000 15 C 1.382663 2.153473 2.156322 1.100381 0.000000 16 H 2.156004 2.483312 3.097399 1.858338 1.099543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244304 -0.721196 0.277363 2 6 0 -1.265693 0.676301 0.295529 3 1 0 -1.826757 -1.264971 1.038226 4 1 0 -1.858463 1.180774 1.075536 5 6 0 -0.356259 -1.410315 -0.527181 6 1 0 -0.229590 -2.494979 -0.405209 7 1 0 -0.060521 -1.019372 -1.513379 8 6 0 -0.409948 1.416205 -0.497771 9 1 0 -0.311461 2.498780 -0.336363 10 1 0 -0.117126 1.072340 -1.501738 11 6 0 1.453792 -0.675199 0.278921 12 1 0 1.278296 -1.186589 1.237159 13 1 0 2.014547 -1.257356 -0.467920 14 1 0 1.983109 1.223246 -0.590196 15 6 0 1.456530 0.706455 0.226187 16 1 0 1.323265 1.294627 1.145584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780519 3.8590770 2.4559949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2103135455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.001452 -0.000868 0.009449 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.111744202837 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.42D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.69D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.58D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.58D-04 Max=8.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.49D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.13D-05 Max=1.33D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.83D-06 Max=3.79D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=8.49D-07 Max=1.06D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-07 Max=1.81D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.02D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.74 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100505 -0.000373816 -0.000097025 2 6 0.000000529 0.000364510 0.000000442 3 1 0.000050592 -0.000014665 -0.000010880 4 1 0.000049672 0.000022892 -0.000009649 5 6 -0.000137242 -0.000169734 0.000065384 6 1 -0.000101606 -0.000016198 0.000093290 7 1 -0.000193448 0.000292370 0.000010770 8 6 0.000149941 -0.000084212 -0.000276950 9 1 0.000117253 -0.000027800 0.000016742 10 1 -0.000145623 0.000103497 0.000251296 11 6 0.000189466 0.000518001 -0.000007723 12 1 0.000347607 -0.000023850 -0.000210360 13 1 0.000059533 -0.000176938 0.000111985 14 1 -0.000312354 0.000053347 -0.000167242 15 6 -0.000123226 -0.000566719 0.000018195 16 1 -0.000051599 0.000099314 0.000211726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566719 RMS 0.000190843 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362612 RMS 0.000079874 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07046 0.00135 0.00632 0.00739 0.00951 Eigenvalues --- 0.01102 0.01143 0.01385 0.01606 0.01874 Eigenvalues --- 0.01977 0.02208 0.02237 0.02355 0.02562 Eigenvalues --- 0.02922 0.03630 0.03989 0.04237 0.04521 Eigenvalues --- 0.04770 0.05244 0.05396 0.05857 0.07955 Eigenvalues --- 0.11476 0.11574 0.14172 0.24778 0.29002 Eigenvalues --- 0.31061 0.31877 0.32867 0.35261 0.35849 Eigenvalues --- 0.36165 0.36309 0.36414 0.44410 0.57732 Eigenvalues --- 0.58776 0.713591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 D53 1 0.47719 0.47673 0.19491 0.17419 0.16430 D58 A25 A14 D12 D15 1 -0.16345 0.15517 0.15248 -0.15067 -0.14437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04211 0.12346 -0.00011 -0.07046 2 R2 0.00042 0.00187 -0.00049 0.00135 3 R3 0.01006 -0.11701 0.00001 0.00632 4 R4 0.00041 0.00166 0.00001 0.00739 5 R5 0.02432 -0.11612 0.00000 0.00951 6 R6 0.00257 -0.00048 0.00001 0.01102 7 R7 -0.01917 -0.01068 0.00002 0.01143 8 R8 -0.34771 0.47719 -0.00007 0.01385 9 R9 -0.10644 0.19491 -0.00002 0.01606 10 R10 -0.08628 0.03170 0.00009 0.01874 11 R11 -0.11362 0.02249 -0.00004 0.01977 12 R12 0.00312 -0.00088 0.00001 0.02208 13 R13 -0.02199 -0.00591 -0.00006 0.02237 14 R14 -0.32168 0.47673 0.00008 0.02355 15 R15 -0.14795 0.02688 -0.00006 0.02562 16 R16 -0.07383 0.17419 0.00000 0.02922 17 R17 0.02452 -0.00351 0.00002 0.03630 18 R18 -0.01962 -0.00681 0.00002 0.03989 19 R19 0.05954 -0.14113 -0.00004 0.04237 20 R20 -0.00655 -0.00755 -0.00004 0.04521 21 R21 0.00241 -0.00290 0.00000 0.04770 22 A1 -0.00798 -0.04036 0.00003 0.05244 23 A2 0.02881 0.02619 -0.00007 0.05396 24 A3 -0.01798 0.01621 -0.00001 0.05857 25 A4 -0.01406 -0.03860 0.00009 0.07955 26 A5 0.04329 0.02384 -0.00004 0.11476 27 A6 -0.02534 0.01632 -0.00002 0.11574 28 A7 -0.03979 0.01958 0.00008 0.14172 29 A8 0.02868 0.02711 -0.00021 0.24778 30 A9 -0.05151 -0.00276 -0.00024 0.29002 31 A10 -0.02012 0.00204 0.00003 0.31061 32 A11 0.02741 -0.00359 -0.00014 0.31877 33 A12 0.11334 -0.12017 -0.00020 0.32867 34 A13 -0.18572 0.06064 0.00005 0.35261 35 A14 -0.10710 0.15248 -0.00005 0.35849 36 A15 -0.12907 0.13060 -0.00008 0.36165 37 A16 -0.09731 0.11532 -0.00008 0.36309 38 A17 0.01481 -0.01188 0.00003 0.36414 39 A18 -0.04300 0.01973 -0.00035 0.44410 40 A19 0.03637 0.02234 -0.00015 0.57732 41 A20 -0.02566 0.00096 0.00033 0.58776 42 A21 -0.03008 0.00861 -0.00012 0.71359 43 A22 0.01012 -0.00223 0.000001000.00000 44 A23 0.11815 -0.13132 0.000001000.00000 45 A24 -0.02962 0.12503 0.000001000.00000 46 A25 -0.12297 0.15517 0.000001000.00000 47 A26 -0.00925 -0.07939 0.000001000.00000 48 A27 0.00849 -0.09272 0.000001000.00000 49 A28 0.04346 -0.00013 0.000001000.00000 50 A29 0.03467 0.02561 0.000001000.00000 51 A30 0.01024 -0.02185 0.000001000.00000 52 A31 0.00931 0.03151 0.000001000.00000 53 A32 -0.03792 0.06010 0.000001000.00000 54 A33 0.03249 -0.01814 0.000001000.00000 55 A34 0.04992 -0.08283 0.000001000.00000 56 A35 -0.06044 -0.05484 0.000001000.00000 57 A36 0.10528 0.00241 0.000001000.00000 58 A37 -0.07061 -0.07974 0.000001000.00000 59 A38 -0.06635 0.05810 0.000001000.00000 60 A39 -0.05194 0.02415 0.000001000.00000 61 A40 0.11834 -0.01967 0.000001000.00000 62 D1 -0.00158 -0.00439 0.000001000.00000 63 D2 0.02094 0.00721 0.000001000.00000 64 D3 -0.01779 -0.01889 0.000001000.00000 65 D4 0.00472 -0.00730 0.000001000.00000 66 D5 -0.04467 -0.00037 0.000001000.00000 67 D6 -0.13741 0.13728 0.000001000.00000 68 D7 -0.02891 -0.00137 0.000001000.00000 69 D8 -0.06218 -0.00937 0.000001000.00000 70 D9 -0.15492 0.12828 0.000001000.00000 71 D10 -0.04642 -0.01037 0.000001000.00000 72 D11 0.07875 -0.00520 0.000001000.00000 73 D12 0.18989 -0.15067 0.000001000.00000 74 D13 0.05724 0.00035 0.000001000.00000 75 D14 0.10278 0.00111 0.000001000.00000 76 D15 0.21392 -0.14437 0.000001000.00000 77 D16 0.08127 0.00666 0.000001000.00000 78 D17 0.03175 -0.06896 0.000001000.00000 79 D18 0.01938 -0.08953 0.000001000.00000 80 D19 -0.06156 0.06535 0.000001000.00000 81 D20 -0.07393 0.04479 0.000001000.00000 82 D21 -0.02829 0.02440 0.000001000.00000 83 D22 -0.01784 -0.00136 0.000001000.00000 84 D23 -0.04605 0.02520 0.000001000.00000 85 D24 0.02353 0.00555 0.000001000.00000 86 D25 0.03398 -0.02021 0.000001000.00000 87 D26 0.00576 0.00635 0.000001000.00000 88 D27 0.01661 0.03052 0.000001000.00000 89 D28 0.02706 0.00475 0.000001000.00000 90 D29 -0.00115 0.03132 0.000001000.00000 91 D30 0.01811 0.08774 0.000001000.00000 92 D31 -0.04573 0.07784 0.000001000.00000 93 D32 0.12775 -0.05293 0.000001000.00000 94 D33 0.06392 -0.06283 0.000001000.00000 95 D34 -0.12692 -0.02252 0.000001000.00000 96 D35 -0.16941 -0.00007 0.000001000.00000 97 D36 -0.05153 -0.02078 0.000001000.00000 98 D37 -0.17896 -0.00171 0.000001000.00000 99 D38 -0.22145 0.02075 0.000001000.00000 100 D39 -0.10357 0.00004 0.000001000.00000 101 D40 -0.18393 -0.02099 0.000001000.00000 102 D41 -0.22642 0.00147 0.000001000.00000 103 D42 -0.10854 -0.01924 0.000001000.00000 104 D43 -0.14065 -0.03023 0.000001000.00000 105 D44 -0.11130 -0.00898 0.000001000.00000 106 D45 0.10238 -0.00689 0.000001000.00000 107 D46 0.05132 0.08019 0.000001000.00000 108 D47 0.02193 -0.07615 0.000001000.00000 109 D48 0.06922 -0.00276 0.000001000.00000 110 D49 0.06051 0.06462 0.000001000.00000 111 D50 0.03112 -0.09172 0.000001000.00000 112 D51 0.07963 0.07723 0.000001000.00000 113 D52 0.03729 0.09692 0.000001000.00000 114 D53 0.02858 0.16430 0.000001000.00000 115 D54 -0.00081 0.00797 0.000001000.00000 116 D55 0.12364 -0.09419 0.000001000.00000 117 D56 0.08130 -0.07450 0.000001000.00000 118 D57 0.07259 -0.00711 0.000001000.00000 119 D58 0.04320 -0.16345 0.000001000.00000 RFO step: Lambda0=1.740975153D-07 Lambda=-1.58780803D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02636207 RMS(Int)= 0.00063503 Iteration 2 RMS(Cart)= 0.00057313 RMS(Int)= 0.00025419 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 -0.00032 0.00000 -0.00057 -0.00040 2.64102 R2 2.08201 -0.00005 0.00000 0.00015 0.00015 2.08216 R3 2.61220 -0.00013 0.00000 -0.00083 -0.00072 2.61148 R4 2.08237 -0.00005 0.00000 -0.00017 -0.00017 2.08220 R5 2.61103 0.00000 0.00000 0.00024 0.00031 2.61133 R6 2.07648 -0.00001 0.00000 0.00009 0.00009 2.07657 R7 2.08118 -0.00012 0.00000 -0.00097 -0.00075 2.08043 R8 3.99376 0.00002 0.00000 0.00970 0.00946 4.00321 R9 4.48146 0.00001 0.00000 -0.00424 -0.00449 4.47696 R10 5.78943 -0.00017 0.00000 -0.03460 -0.03492 5.75451 R11 4.41385 0.00001 0.00000 -0.03430 -0.03382 4.38003 R12 2.07674 0.00000 0.00000 -0.00013 -0.00013 2.07661 R13 2.08036 -0.00021 0.00000 -0.00027 -0.00013 2.08023 R14 4.01388 -0.00004 0.00000 -0.00803 -0.00816 4.00572 R15 4.33595 0.00009 0.00000 0.03473 0.03508 4.37103 R16 4.47031 -0.00003 0.00000 0.00565 0.00528 4.47559 R17 2.07916 -0.00022 0.00000 -0.00113 -0.00083 2.07834 R18 2.07966 -0.00009 0.00000 -0.00052 -0.00045 2.07922 R19 2.61285 0.00036 0.00000 0.00049 0.00035 2.61321 R20 2.07942 -0.00016 0.00000 -0.00034 -0.00020 2.07922 R21 2.07784 0.00001 0.00000 0.00016 0.00016 2.07800 A1 2.06734 -0.00003 0.00000 -0.00089 -0.00082 2.06653 A2 2.11276 0.00008 0.00000 0.00209 0.00186 2.11462 A3 2.08923 -0.00004 0.00000 -0.00093 -0.00081 2.08842 A4 2.06592 -0.00004 0.00000 0.00035 0.00044 2.06636 A5 2.11584 0.00009 0.00000 -0.00060 -0.00087 2.11498 A6 2.08796 -0.00005 0.00000 0.00017 0.00031 2.08827 A7 2.09619 0.00001 0.00000 -0.00158 -0.00150 2.09469 A8 2.11383 -0.00001 0.00000 0.00199 0.00199 2.11583 A9 1.72624 0.00001 0.00000 0.00669 0.00671 1.73294 A10 2.00297 -0.00002 0.00000 -0.00023 -0.00028 2.00269 A11 1.77448 0.00001 0.00000 -0.00079 -0.00083 1.77365 A12 1.55889 0.00003 0.00000 -0.00668 -0.00675 1.55214 A13 2.74539 -0.00002 0.00000 -0.01121 -0.01151 2.73388 A14 1.08829 0.00002 0.00000 0.00852 0.00853 1.09682 A15 0.78698 0.00003 0.00000 0.00501 0.00572 0.79270 A16 1.37106 0.00003 0.00000 0.02701 0.02678 1.39783 A17 0.65071 -0.00003 0.00000 0.00450 0.00465 0.65536 A18 2.09289 0.00004 0.00000 0.00134 0.00142 2.09431 A19 2.11891 -0.00006 0.00000 -0.00249 -0.00243 2.11648 A20 1.74123 -0.00003 0.00000 -0.00658 -0.00658 1.73465 A21 2.00182 0.00001 0.00000 0.00077 0.00068 2.00251 A22 1.77252 0.00001 0.00000 0.00099 0.00101 1.77352 A23 1.54352 0.00005 0.00000 0.00690 0.00674 1.55026 A24 1.43097 -0.00005 0.00000 -0.02586 -0.02602 1.40495 A25 1.11421 0.00000 0.00000 -0.00626 -0.00617 1.10804 A26 1.60471 0.00002 0.00000 -0.01708 -0.01644 1.58827 A27 1.56435 0.00003 0.00000 0.00810 0.00809 1.57244 A28 1.91211 -0.00003 0.00000 0.00685 0.00595 1.91807 A29 1.68853 0.00005 0.00000 0.02955 0.02904 1.71757 A30 2.01135 0.00001 0.00000 0.00058 0.00056 2.01191 A31 2.09208 -0.00006 0.00000 0.00212 0.00211 2.09419 A32 2.09637 0.00004 0.00000 -0.00195 -0.00179 2.09458 A33 1.92321 -0.00006 0.00000 -0.00296 -0.00377 1.91944 A34 1.58151 0.00001 0.00000 -0.00692 -0.00698 1.57453 A35 1.57055 0.00006 0.00000 0.01298 0.01358 1.58413 A36 1.75290 -0.00006 0.00000 -0.02728 -0.02771 1.72519 A37 2.03466 0.00003 0.00000 0.02019 0.02009 2.05475 A38 2.09272 0.00001 0.00000 0.00125 0.00143 2.09415 A39 2.09717 -0.00002 0.00000 -0.00237 -0.00234 2.09483 A40 2.01211 0.00001 0.00000 -0.00006 -0.00016 2.01195 D1 0.00815 -0.00002 0.00000 -0.00720 -0.00720 0.00095 D2 2.97351 0.00000 0.00000 -0.00769 -0.00791 2.96560 D3 -2.95483 -0.00004 0.00000 -0.00881 -0.00860 -2.96343 D4 0.01053 -0.00002 0.00000 -0.00930 -0.00931 0.00122 D5 2.95673 0.00003 0.00000 -0.00459 -0.00490 2.95182 D6 -0.59914 -0.00003 0.00000 -0.00415 -0.00438 -0.60352 D7 1.05225 0.00001 0.00000 -0.00752 -0.00782 1.04443 D8 -0.00404 0.00000 0.00000 -0.00623 -0.00632 -0.01037 D9 2.72328 -0.00005 0.00000 -0.00578 -0.00580 2.71747 D10 -1.90852 -0.00002 0.00000 -0.00916 -0.00924 -1.91776 D11 -2.94477 -0.00004 0.00000 -0.00598 -0.00566 -2.95043 D12 0.60962 0.00000 0.00000 -0.00510 -0.00491 0.60471 D13 -1.03389 -0.00003 0.00000 -0.00867 -0.00831 -1.04220 D14 0.01840 -0.00002 0.00000 -0.00646 -0.00637 0.01203 D15 -2.71040 0.00002 0.00000 -0.00558 -0.00561 -2.71601 D16 1.92928 -0.00001 0.00000 -0.00915 -0.00902 1.92027 D17 1.82115 0.00006 0.00000 0.03163 0.03151 1.85266 D18 2.15607 -0.00002 0.00000 -0.01139 -0.01191 2.14416 D19 -1.71401 0.00002 0.00000 0.03172 0.03169 -1.68232 D20 -1.37910 -0.00007 0.00000 -0.01130 -0.01172 -1.39082 D21 1.17254 0.00009 0.00000 0.05355 0.05364 1.22619 D22 -3.09925 0.00010 0.00000 0.05426 0.05427 -3.04498 D23 -0.96968 0.00015 0.00000 0.05698 0.05706 -0.91262 D24 -0.98153 0.00008 0.00000 0.05315 0.05316 -0.92836 D25 1.02987 0.00008 0.00000 0.05386 0.05379 1.08365 D26 -3.12375 0.00014 0.00000 0.05657 0.05658 -3.06717 D27 -2.99157 0.00009 0.00000 0.05494 0.05500 -2.93657 D28 -0.98018 0.00009 0.00000 0.05565 0.05563 -0.92455 D29 1.14939 0.00015 0.00000 0.05837 0.05842 1.20781 D30 -2.12760 0.00001 0.00000 -0.01373 -0.01312 -2.14072 D31 -1.75395 0.00001 0.00000 0.00369 0.00379 -1.75016 D32 1.40674 0.00004 0.00000 -0.01307 -0.01261 1.39413 D33 1.78039 0.00003 0.00000 0.00435 0.00430 1.78469 D34 0.84085 0.00001 0.00000 0.05676 0.05670 0.89755 D35 2.97635 0.00002 0.00000 0.05433 0.05431 3.03066 D36 -1.29470 0.00002 0.00000 0.05439 0.05422 -1.24048 D37 2.99604 0.00005 0.00000 0.05618 0.05621 3.05226 D38 -1.15165 0.00005 0.00000 0.05376 0.05382 -1.09782 D39 0.86049 0.00006 0.00000 0.05381 0.05374 0.91423 D40 -1.28177 0.00007 0.00000 0.05850 0.05843 -1.22334 D41 0.85373 0.00008 0.00000 0.05607 0.05604 0.90977 D42 2.86587 0.00008 0.00000 0.05613 0.05595 2.92182 D43 1.98673 0.00002 0.00000 0.04829 0.04797 2.03470 D44 -0.30932 0.00009 0.00000 0.06017 0.06049 -0.24883 D45 0.07502 -0.00012 0.00000 -0.06619 -0.06624 0.00877 D46 -1.72238 -0.00010 0.00000 -0.05610 -0.05564 -1.77803 D47 1.86085 -0.00009 0.00000 -0.05302 -0.05284 1.80801 D48 0.04527 -0.00005 0.00000 -0.03999 -0.03998 0.00529 D49 -1.28155 -0.00010 0.00000 -0.04192 -0.04192 -1.32347 D50 2.30168 -0.00009 0.00000 -0.03884 -0.03912 2.26256 D51 -1.74380 -0.00010 0.00000 -0.05040 -0.05063 -1.79443 D52 -2.21438 -0.00004 0.00000 -0.03838 -0.03809 -2.25247 D53 2.74198 -0.00008 0.00000 -0.04031 -0.04003 2.70196 D54 0.04203 -0.00007 0.00000 -0.03723 -0.03723 0.00480 D55 1.84525 -0.00008 0.00000 -0.05245 -0.05300 1.79225 D56 1.37467 -0.00002 0.00000 -0.04043 -0.04046 1.33421 D57 0.04785 -0.00006 0.00000 -0.04236 -0.04240 0.00545 D58 -2.65210 -0.00005 0.00000 -0.03928 -0.03960 -2.69170 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.105306 0.001800 NO RMS Displacement 0.026334 0.001200 NO Predicted change in Energy=-8.747877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211319 0.744650 1.180590 2 6 0 -0.305213 -0.642025 1.033929 3 1 0 -0.948160 1.254995 1.821405 4 1 0 -1.113103 -1.171475 1.564095 5 6 0 0.638751 1.491633 0.387402 6 1 0 0.571374 2.588436 0.390360 7 1 0 1.608265 1.090383 0.054151 8 6 0 0.449593 -1.314524 0.091833 9 1 0 0.235273 -2.368542 -0.133289 10 1 0 1.469340 -0.987283 -0.162757 11 6 0 -0.165498 1.019757 -1.514748 12 1 0 -1.070513 1.606253 -1.298997 13 1 0 0.650383 1.576251 -1.999782 14 1 0 0.501522 -0.888522 -2.261276 15 6 0 -0.250145 -0.352550 -1.662659 16 1 0 -1.222702 -0.857095 -1.569130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397567 0.000000 3 H 1.101830 2.152251 0.000000 4 H 2.152167 1.101853 2.445643 0.000000 5 C 1.381937 2.421066 2.151893 3.397902 0.000000 6 H 2.153282 3.408587 2.476881 4.283929 1.098875 7 H 2.167783 2.760906 3.112168 3.847308 1.100916 8 C 2.421238 1.381858 3.398169 2.151752 2.828013 9 H 3.408472 2.152994 4.283848 2.476327 3.915975 10 H 2.762026 2.168017 3.848248 3.112066 2.671624 11 C 2.709729 3.045783 3.434794 3.895988 2.118409 12 H 2.762051 3.329111 3.142492 3.989346 2.403884 13 H 3.398361 3.877798 4.154517 4.833332 2.388712 14 H 3.875801 3.401464 4.833686 4.161795 3.563631 15 C 3.047855 2.712640 3.900016 3.439081 2.897222 16 H 3.339078 2.768385 4.004000 3.150864 3.579043 6 7 8 9 10 6 H 0.000000 7 H 1.852658 0.000000 8 C 3.916254 2.669741 0.000000 9 H 4.995879 3.726178 1.098893 0.000000 10 H 3.728009 2.093572 1.100812 1.852476 0.000000 11 C 2.575494 2.369107 2.899708 3.680981 2.920408 12 H 2.552333 3.045157 3.574363 4.343150 3.803725 13 H 2.596833 2.317812 3.573758 4.383777 3.258383 14 H 4.373247 3.240702 2.391923 2.605701 2.313051 15 C 3.679563 2.912591 2.119734 2.576593 2.368379 16 H 4.350862 3.800275 2.400960 2.543974 3.040053 11 12 13 14 15 11 C 0.000000 12 H 1.099808 0.000000 13 H 1.100275 1.858354 0.000000 14 H 2.154936 3.101802 2.483071 0.000000 15 C 1.382849 2.154568 2.155197 1.100278 0.000000 16 H 2.154812 2.482785 3.100819 1.858226 1.099628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253495 -0.701985 0.285671 2 6 0 -1.256683 0.695577 0.287806 3 1 0 -1.840418 -1.228613 1.055224 4 1 0 -1.845329 1.217021 1.059604 5 6 0 -0.379803 -1.413806 -0.514156 6 1 0 -0.265740 -2.497803 -0.374631 7 1 0 -0.085593 -1.043656 -1.508361 8 6 0 -0.387466 1.414194 -0.510681 9 1 0 -0.277761 2.498055 -0.366537 10 1 0 -0.093178 1.049902 -1.506910 11 6 0 1.456031 -0.688949 0.255228 12 1 0 1.298862 -1.234513 1.197159 13 1 0 2.002749 -1.242585 -0.522713 14 1 0 1.997994 1.240441 -0.536910 15 6 0 1.455680 0.693886 0.249083 16 1 0 1.302828 1.248245 1.186368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768465 3.8585242 2.4545710 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2022381648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000834 -0.000133 0.005610 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.111655970607 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.40D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.52D-07 Max=1.77D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.19D-08 Max=5.43D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.02D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014352 -0.000101226 -0.000025168 2 6 0.000008935 0.000105205 -0.000001801 3 1 0.000014758 -0.000004562 -0.000002451 4 1 0.000015312 0.000004966 -0.000001659 5 6 -0.000000681 -0.000028556 -0.000015993 6 1 -0.000007952 -0.000002350 0.000026043 7 1 -0.000067849 0.000061208 0.000024897 8 6 0.000012137 -0.000012072 -0.000051149 9 1 0.000012750 -0.000005483 0.000015144 10 1 -0.000033045 0.000000029 0.000042303 11 6 0.000003371 0.000151134 0.000024902 12 1 0.000098277 -0.000035092 -0.000033040 13 1 -0.000013804 -0.000031104 0.000001187 14 1 -0.000054719 0.000027631 -0.000014829 15 6 0.000003853 -0.000140826 -0.000012316 16 1 -0.000005696 0.000011097 0.000023931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151134 RMS 0.000045885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098987 RMS 0.000019146 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07041 0.00134 0.00629 0.00735 0.00958 Eigenvalues --- 0.01102 0.01150 0.01365 0.01612 0.01882 Eigenvalues --- 0.01972 0.02203 0.02238 0.02350 0.02556 Eigenvalues --- 0.02909 0.03629 0.03985 0.04228 0.04541 Eigenvalues --- 0.04764 0.05253 0.05363 0.05841 0.07963 Eigenvalues --- 0.11486 0.11577 0.14163 0.24862 0.29088 Eigenvalues --- 0.31150 0.31975 0.32794 0.35265 0.35854 Eigenvalues --- 0.36164 0.36306 0.36414 0.44444 0.57692 Eigenvalues --- 0.58855 0.714361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48080 0.47384 0.19377 0.17718 0.17064 D58 A25 A14 D12 D15 1 -0.15688 0.15581 0.15088 -0.14956 -0.14306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04286 0.12335 -0.00003 -0.07041 2 R2 0.00049 0.00176 -0.00006 0.00134 3 R3 0.01112 -0.11656 0.00000 0.00629 4 R4 0.00049 0.00176 0.00000 0.00735 5 R5 0.02209 -0.11639 0.00000 0.00958 6 R6 0.00261 -0.00037 0.00000 0.01102 7 R7 -0.01862 -0.00951 0.00000 0.01150 8 R8 -0.35193 0.47384 -0.00002 0.01365 9 R9 -0.10692 0.19377 0.00000 0.01612 10 R10 -0.08838 0.02595 0.00003 0.01882 11 R11 -0.11293 0.02522 -0.00001 0.01972 12 R12 0.00316 -0.00094 0.00001 0.02203 13 R13 -0.02207 -0.00650 -0.00002 0.02238 14 R14 -0.32179 0.48080 0.00002 0.02350 15 R15 -0.15517 0.02495 -0.00002 0.02556 16 R16 -0.07181 0.17718 0.00000 0.02909 17 R17 0.02568 -0.00283 0.00001 0.03629 18 R18 -0.01880 -0.00676 0.00001 0.03985 19 R19 0.05971 -0.14122 0.00000 0.04228 20 R20 -0.00700 -0.00769 -0.00001 0.04541 21 R21 0.00246 -0.00280 0.00000 0.04764 22 A1 -0.00868 -0.03974 0.00001 0.05253 23 A2 0.03022 0.02495 -0.00002 0.05363 24 A3 -0.01870 0.01670 0.00000 0.05841 25 A4 -0.01316 -0.03920 0.00003 0.07963 26 A5 0.04188 0.02499 -0.00001 0.11486 27 A6 -0.02468 0.01582 0.00000 0.11577 28 A7 -0.04100 0.02061 0.00002 0.14163 29 A8 0.03001 0.02654 -0.00008 0.24862 30 A9 -0.05367 -0.00256 -0.00006 0.29088 31 A10 -0.01985 0.00108 0.00001 0.31150 32 A11 0.02795 -0.00393 -0.00004 0.31975 33 A12 0.11455 -0.11912 -0.00005 0.32794 34 A13 -0.18587 0.06416 0.00001 0.35265 35 A14 -0.10767 0.15088 -0.00001 0.35854 36 A15 -0.13114 0.12990 -0.00002 0.36164 37 A16 -0.10044 0.11621 -0.00002 0.36306 38 A17 0.01614 -0.01104 0.00001 0.36414 39 A18 -0.04253 0.01882 -0.00010 0.44444 40 A19 0.03520 0.02338 -0.00004 0.57692 41 A20 -0.02741 0.00106 -0.00009 0.58855 42 A21 -0.02958 0.00892 -0.00003 0.71436 43 A22 0.01055 -0.00239 0.000001000.00000 44 A23 0.11979 -0.13197 0.000001000.00000 45 A24 -0.02740 0.12388 0.000001000.00000 46 A25 -0.12393 0.15581 0.000001000.00000 47 A26 -0.01140 -0.08057 0.000001000.00000 48 A27 0.00826 -0.09040 0.000001000.00000 49 A28 0.04560 -0.00065 0.000001000.00000 50 A29 0.03532 0.02529 0.000001000.00000 51 A30 0.01190 -0.02214 0.000001000.00000 52 A31 0.00931 0.03110 0.000001000.00000 53 A32 -0.03915 0.06006 0.000001000.00000 54 A33 0.03492 -0.01790 0.000001000.00000 55 A34 0.04868 -0.08536 0.000001000.00000 56 A35 -0.06235 -0.05308 0.000001000.00000 57 A36 0.10555 0.00298 0.000001000.00000 58 A37 -0.07012 -0.07797 0.000001000.00000 59 A38 -0.06684 0.05872 0.000001000.00000 60 A39 -0.05282 0.02405 0.000001000.00000 61 A40 0.11992 -0.01946 0.000001000.00000 62 D1 -0.00169 -0.00431 0.000001000.00000 63 D2 0.02173 0.00751 0.000001000.00000 64 D3 -0.01805 -0.01814 0.000001000.00000 65 D4 0.00537 -0.00632 0.000001000.00000 66 D5 -0.04331 0.00102 0.000001000.00000 67 D6 -0.13508 0.13731 0.000001000.00000 68 D7 -0.02594 -0.00023 0.000001000.00000 69 D8 -0.06096 -0.00736 0.000001000.00000 70 D9 -0.15273 0.12893 0.000001000.00000 71 D10 -0.04359 -0.00862 0.000001000.00000 72 D11 0.07529 -0.00320 0.000001000.00000 73 D12 0.18653 -0.14956 0.000001000.00000 74 D13 0.05368 0.00172 0.000001000.00000 75 D14 0.10026 0.00331 0.000001000.00000 76 D15 0.21151 -0.14306 0.000001000.00000 77 D16 0.07866 0.00823 0.000001000.00000 78 D17 0.03270 -0.07146 0.000001000.00000 79 D18 0.01642 -0.08796 0.000001000.00000 80 D19 -0.06008 0.06209 0.000001000.00000 81 D20 -0.07635 0.04559 0.000001000.00000 82 D21 -0.03406 0.02654 0.000001000.00000 83 D22 -0.02211 0.00177 0.000001000.00000 84 D23 -0.05069 0.02821 0.000001000.00000 85 D24 0.01970 0.00662 0.000001000.00000 86 D25 0.03166 -0.01815 0.000001000.00000 87 D26 0.00308 0.00829 0.000001000.00000 88 D27 0.01290 0.03182 0.000001000.00000 89 D28 0.02485 0.00704 0.000001000.00000 90 D29 -0.00372 0.03349 0.000001000.00000 91 D30 0.01310 0.08900 0.000001000.00000 92 D31 -0.04445 0.07761 0.000001000.00000 93 D32 0.12280 -0.05216 0.000001000.00000 94 D33 0.06525 -0.06355 0.000001000.00000 95 D34 -0.12769 -0.02022 0.000001000.00000 96 D35 -0.17131 0.00269 0.000001000.00000 97 D36 -0.05122 -0.01874 0.000001000.00000 98 D37 -0.17959 -0.00043 0.000001000.00000 99 D38 -0.22322 0.02248 0.000001000.00000 100 D39 -0.10313 0.00106 0.000001000.00000 101 D40 -0.18307 -0.02014 0.000001000.00000 102 D41 -0.22670 0.00277 0.000001000.00000 103 D42 -0.10661 -0.01865 0.000001000.00000 104 D43 -0.13998 -0.02851 0.000001000.00000 105 D44 -0.11212 -0.01099 0.000001000.00000 106 D45 0.10055 -0.00569 0.000001000.00000 107 D46 0.04925 0.08437 0.000001000.00000 108 D47 0.01876 -0.07258 0.000001000.00000 109 D48 0.06608 -0.00355 0.000001000.00000 110 D49 0.05945 0.06794 0.000001000.00000 111 D50 0.02896 -0.08901 0.000001000.00000 112 D51 0.07926 0.08058 0.000001000.00000 113 D52 0.03458 0.09915 0.000001000.00000 114 D53 0.02795 0.17064 0.000001000.00000 115 D54 -0.00253 0.01369 0.000001000.00000 116 D55 0.12206 -0.08999 0.000001000.00000 117 D56 0.07739 -0.07142 0.000001000.00000 118 D57 0.07076 0.00008 0.000001000.00000 119 D58 0.04027 -0.15688 0.000001000.00000 RFO step: Lambda0=1.413340962D-08 Lambda=-2.65612929D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347437 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00009 0.00000 -0.00017 -0.00017 2.64085 R2 2.08216 -0.00001 0.00000 0.00002 0.00002 2.08218 R3 2.61148 -0.00002 0.00000 -0.00014 -0.00014 2.61134 R4 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R5 2.61133 -0.00001 0.00000 0.00000 0.00001 2.61134 R6 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R7 2.08043 -0.00005 0.00000 -0.00028 -0.00028 2.08015 R8 4.00321 0.00000 0.00000 0.00161 0.00160 4.00481 R9 4.47696 0.00000 0.00000 -0.00067 -0.00068 4.47628 R10 5.75451 -0.00005 0.00000 -0.00555 -0.00556 5.74896 R11 4.38003 0.00001 0.00000 -0.00395 -0.00394 4.37609 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R13 2.08023 -0.00004 0.00000 -0.00009 -0.00009 2.08015 R14 4.00572 -0.00001 0.00000 -0.00088 -0.00088 4.00483 R15 4.37103 0.00001 0.00000 0.00501 0.00501 4.37605 R16 4.47559 -0.00001 0.00000 0.00069 0.00069 4.47628 R17 2.07834 -0.00007 0.00000 -0.00032 -0.00032 2.07802 R18 2.07922 -0.00002 0.00000 -0.00011 -0.00011 2.07911 R19 2.61321 0.00010 0.00000 0.00012 0.00012 2.61333 R20 2.07922 -0.00004 0.00000 -0.00011 -0.00011 2.07911 R21 2.07800 0.00000 0.00000 0.00002 0.00002 2.07801 A1 2.06653 -0.00001 0.00000 -0.00018 -0.00018 2.06635 A2 2.11462 0.00002 0.00000 0.00044 0.00044 2.11506 A3 2.08842 -0.00001 0.00000 -0.00021 -0.00021 2.08820 A4 2.06636 -0.00001 0.00000 -0.00002 -0.00001 2.06635 A5 2.11498 0.00002 0.00000 0.00009 0.00009 2.11506 A6 2.08827 -0.00001 0.00000 -0.00007 -0.00007 2.08820 A7 2.09469 0.00000 0.00000 -0.00030 -0.00030 2.09438 A8 2.11583 0.00000 0.00000 0.00032 0.00032 2.11614 A9 1.73294 0.00000 0.00000 0.00084 0.00084 1.73379 A10 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 A11 1.77365 0.00000 0.00000 0.00026 0.00026 1.77391 A12 1.55214 0.00001 0.00000 -0.00106 -0.00106 1.55108 A13 2.73388 0.00000 0.00000 -0.00183 -0.00183 2.73205 A14 1.09682 0.00000 0.00000 0.00139 0.00139 1.09822 A15 0.79270 0.00001 0.00000 0.00099 0.00100 0.79370 A16 1.39783 0.00000 0.00000 0.00381 0.00381 1.40164 A17 0.65536 -0.00001 0.00000 0.00071 0.00072 0.65607 A18 2.09431 0.00001 0.00000 0.00007 0.00007 2.09438 A19 2.11648 -0.00002 0.00000 -0.00033 -0.00033 2.11615 A20 1.73465 0.00000 0.00000 -0.00085 -0.00085 1.73380 A21 2.00251 0.00000 0.00000 0.00014 0.00014 2.00264 A22 1.77352 0.00000 0.00000 0.00039 0.00039 1.77392 A23 1.55026 0.00001 0.00000 0.00081 0.00081 1.55107 A24 1.40495 -0.00001 0.00000 -0.00327 -0.00327 1.40168 A25 1.10804 0.00000 0.00000 -0.00072 -0.00072 1.10732 A26 1.58827 0.00001 0.00000 -0.00248 -0.00247 1.58580 A27 1.57244 0.00001 0.00000 0.00141 0.00141 1.57386 A28 1.91807 -0.00001 0.00000 0.00078 0.00077 1.91884 A29 1.71757 0.00001 0.00000 0.00402 0.00401 1.72158 A30 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 A31 2.09419 -0.00001 0.00000 0.00036 0.00036 2.09455 A32 2.09458 0.00001 0.00000 -0.00034 -0.00034 2.09424 A33 1.91944 -0.00001 0.00000 -0.00058 -0.00059 1.91885 A34 1.57453 0.00001 0.00000 -0.00065 -0.00066 1.57387 A35 1.58413 0.00001 0.00000 0.00163 0.00164 1.58577 A36 1.72519 -0.00001 0.00000 -0.00356 -0.00356 1.72163 A37 2.05475 0.00000 0.00000 0.00235 0.00234 2.05710 A38 2.09415 0.00001 0.00000 0.00009 0.00009 2.09424 A39 2.09483 -0.00001 0.00000 -0.00028 -0.00028 2.09455 A40 2.01195 0.00000 0.00000 0.00004 0.00004 2.01199 D1 0.00095 0.00000 0.00000 -0.00094 -0.00094 0.00001 D2 2.96560 0.00000 0.00000 -0.00093 -0.00093 2.96467 D3 -2.96343 -0.00001 0.00000 -0.00123 -0.00122 -2.96466 D4 0.00122 0.00000 0.00000 -0.00121 -0.00121 0.00001 D5 2.95182 0.00001 0.00000 -0.00056 -0.00057 2.95126 D6 -0.60352 -0.00001 0.00000 -0.00066 -0.00066 -0.60418 D7 1.04443 0.00000 0.00000 -0.00133 -0.00133 1.04310 D8 -0.01037 0.00000 0.00000 -0.00085 -0.00085 -0.01122 D9 2.71747 -0.00001 0.00000 -0.00095 -0.00095 2.71652 D10 -1.91776 0.00000 0.00000 -0.00162 -0.00162 -1.91938 D11 -2.95043 -0.00001 0.00000 -0.00082 -0.00082 -2.95125 D12 0.60471 0.00000 0.00000 -0.00052 -0.00052 0.60419 D13 -1.04220 -0.00001 0.00000 -0.00089 -0.00088 -1.04308 D14 0.01203 0.00000 0.00000 -0.00080 -0.00080 0.01123 D15 -2.71601 0.00001 0.00000 -0.00050 -0.00050 -2.71651 D16 1.92027 0.00000 0.00000 -0.00087 -0.00087 1.91940 D17 1.85266 0.00001 0.00000 0.00411 0.00411 1.85677 D18 2.14416 -0.00001 0.00000 -0.00194 -0.00195 2.14221 D19 -1.68232 -0.00001 0.00000 0.00395 0.00395 -1.67837 D20 -1.39082 -0.00002 0.00000 -0.00210 -0.00211 -1.39293 D21 1.22619 0.00002 0.00000 0.00732 0.00732 1.23351 D22 -3.04498 0.00002 0.00000 0.00740 0.00740 -3.03757 D23 -0.91262 0.00003 0.00000 0.00782 0.00782 -0.90480 D24 -0.92836 0.00001 0.00000 0.00726 0.00726 -0.92110 D25 1.08365 0.00001 0.00000 0.00735 0.00734 1.09100 D26 -3.06717 0.00002 0.00000 0.00776 0.00776 -3.05941 D27 -2.93657 0.00001 0.00000 0.00752 0.00752 -2.92905 D28 -0.92455 0.00001 0.00000 0.00760 0.00760 -0.91695 D29 1.20781 0.00003 0.00000 0.00802 0.00802 1.21583 D30 -2.14072 0.00001 0.00000 -0.00147 -0.00146 -2.14218 D31 -1.75016 0.00000 0.00000 0.00053 0.00053 -1.74963 D32 1.39413 0.00001 0.00000 -0.00118 -0.00117 1.39296 D33 1.78469 0.00001 0.00000 0.00082 0.00082 1.78551 D34 0.89755 -0.00001 0.00000 0.00716 0.00716 0.90471 D35 3.03066 -0.00001 0.00000 0.00684 0.00684 3.03749 D36 -1.24048 -0.00001 0.00000 0.00689 0.00688 -1.23360 D37 3.05226 0.00000 0.00000 0.00706 0.00706 3.05932 D38 -1.09782 0.00000 0.00000 0.00674 0.00674 -1.09108 D39 0.91423 0.00000 0.00000 0.00679 0.00679 0.92102 D40 -1.22334 0.00000 0.00000 0.00741 0.00741 -1.21592 D41 0.90977 0.00001 0.00000 0.00709 0.00709 0.91686 D42 2.92182 0.00001 0.00000 0.00714 0.00714 2.92896 D43 2.03470 -0.00001 0.00000 0.00605 0.00605 2.04075 D44 -0.24883 0.00001 0.00000 0.00782 0.00782 -0.24101 D45 0.00877 -0.00001 0.00000 -0.00872 -0.00872 0.00005 D46 -1.77803 -0.00001 0.00000 -0.00755 -0.00755 -1.78557 D47 1.80801 -0.00001 0.00000 -0.00720 -0.00719 1.80082 D48 0.00529 -0.00001 0.00000 -0.00526 -0.00526 0.00003 D49 -1.32347 -0.00002 0.00000 -0.00578 -0.00578 -1.32925 D50 2.26256 -0.00002 0.00000 -0.00542 -0.00543 2.25714 D51 -1.79443 -0.00001 0.00000 -0.00631 -0.00631 -1.80074 D52 -2.25247 0.00000 0.00000 -0.00462 -0.00462 -2.25708 D53 2.70196 -0.00001 0.00000 -0.00514 -0.00514 2.69682 D54 0.00480 -0.00001 0.00000 -0.00478 -0.00478 0.00002 D55 1.79225 -0.00001 0.00000 -0.00659 -0.00660 1.78565 D56 1.33421 0.00000 0.00000 -0.00490 -0.00490 1.32931 D57 0.00545 -0.00001 0.00000 -0.00542 -0.00542 0.00003 D58 -2.69170 0.00000 0.00000 -0.00506 -0.00507 -2.69677 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.013914 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-1.320993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212373 0.743755 1.180684 2 6 0 -0.304117 -0.642924 1.033540 3 1 0 -0.950355 1.252621 1.821382 4 1 0 -1.110895 -1.173851 1.563899 5 6 0 0.636946 1.492691 0.388664 6 1 0 0.567026 2.589345 0.392074 7 1 0 1.607629 1.093945 0.056300 8 6 0 0.451262 -1.313955 0.090852 9 1 0 0.239016 -2.368442 -0.134005 10 1 0 1.470127 -0.984513 -0.164234 11 6 0 -0.162358 1.019279 -1.516130 12 1 0 -1.064634 1.610553 -1.302821 13 1 0 0.657052 1.570777 -2.000792 14 1 0 0.494159 -0.892880 -2.262228 15 6 0 -0.253096 -0.352948 -1.661757 16 1 0 -1.227541 -0.853108 -1.564300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 H 1.101842 2.152072 0.000000 4 H 2.152071 1.101842 2.445371 0.000000 5 C 1.381862 2.421222 2.151705 3.398025 0.000000 6 H 2.153038 3.408509 2.476328 4.283718 1.098886 7 H 2.167783 2.761609 3.111909 3.847874 1.100769 8 C 2.421222 1.381861 3.398026 2.151704 2.828504 9 H 3.408508 2.153036 4.283718 2.476325 3.916616 10 H 2.761616 2.167783 3.847879 3.111907 2.671409 11 C 2.711313 3.046938 3.437204 3.898220 2.119256 12 H 2.765047 3.333936 3.146716 3.996640 2.402163 13 H 3.400243 3.877046 4.158605 4.833802 2.390816 14 H 3.877035 3.400265 4.833804 4.158652 3.569113 15 C 3.046947 2.711331 3.898241 3.437231 2.898756 16 H 3.333987 2.765079 3.996719 3.146762 3.576751 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 3.916617 2.671397 0.000000 9 H 4.996399 3.727927 1.098886 0.000000 10 H 3.727939 2.094643 1.100766 1.852514 0.000000 11 C 2.576500 2.368748 2.898776 3.680764 2.916815 12 H 2.548140 3.042217 3.576732 4.347187 3.802073 13 H 2.602190 2.315727 3.569174 4.379166 3.250160 14 H 4.379100 3.250055 2.390842 2.602251 2.315705 15 C 3.680749 2.916765 2.119267 2.576512 2.368744 16 H 4.347223 3.802045 2.402142 2.548091 3.042181 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.100219 1.858211 0.000000 14 H 2.155001 3.101205 2.482839 0.000000 15 C 1.382913 2.154708 2.155002 1.100219 0.000000 16 H 2.154708 2.482848 3.101199 1.858208 1.099636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255066 -0.698779 0.286643 2 6 0 -1.255109 0.698700 0.286656 3 1 0 -1.843051 -1.222751 1.057216 4 1 0 -1.843122 1.222620 1.057243 5 6 0 -0.383671 -1.414256 -0.512297 6 1 0 -0.272149 -2.498202 -0.370261 7 1 0 -0.089349 -1.047302 -1.507491 8 6 0 -0.383766 1.414248 -0.512276 9 1 0 -0.272307 2.498197 -0.370212 10 1 0 -0.089431 1.047341 -1.507481 11 6 0 1.456017 -0.691419 0.252098 12 1 0 1.300740 -1.241364 1.191596 13 1 0 2.000824 -1.241393 -0.529690 14 1 0 2.000759 1.241446 -0.529770 15 6 0 1.455991 0.691494 0.252062 16 1 0 1.300717 1.241484 1.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8583193 2.4541330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995171259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000120 -0.000003 0.000993 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.111654644978 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000199 -0.000001607 -0.000000463 2 6 0.000000214 0.000001828 -0.000000037 3 1 0.000000247 -0.000000078 -0.000000044 4 1 0.000000270 0.000000083 -0.000000031 5 6 0.000000288 -0.000000490 -0.000000404 6 1 0.000000086 0.000000010 0.000000471 7 1 -0.000001397 0.000001039 0.000000681 8 6 -0.000000055 -0.000000219 -0.000000601 9 1 0.000000022 -0.000000055 0.000000328 10 1 -0.000000378 -0.000000222 0.000000398 11 6 -0.000000418 0.000002556 0.000000691 12 1 0.000001861 -0.000000865 -0.000000339 13 1 -0.000000505 -0.000000330 -0.000000387 14 1 -0.000000596 0.000000548 0.000000091 15 6 0.000000203 -0.000002217 -0.000000422 16 1 -0.000000042 0.000000019 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001677 RMS 0.000000329 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07038 0.00134 0.00628 0.00735 0.00959 Eigenvalues --- 0.01101 0.01150 0.01362 0.01613 0.01882 Eigenvalues --- 0.01971 0.02202 0.02238 0.02348 0.02554 Eigenvalues --- 0.02906 0.03629 0.03984 0.04226 0.04543 Eigenvalues --- 0.04763 0.05254 0.05357 0.05839 0.07959 Eigenvalues --- 0.11490 0.11579 0.14160 0.24885 0.29105 Eigenvalues --- 0.31175 0.31992 0.32789 0.35265 0.35855 Eigenvalues --- 0.36164 0.36306 0.36413 0.44458 0.57692 Eigenvalues --- 0.58865 0.714451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48132 0.47334 0.19356 0.17753 0.17146 D58 A25 A14 D12 D15 1 -0.15600 0.15591 0.15067 -0.14945 -0.14291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04298 0.12330 0.00000 -0.07038 2 R2 0.00050 0.00175 0.00000 0.00134 3 R3 0.01125 -0.11647 0.00000 0.00628 4 R4 0.00050 0.00178 0.00000 0.00735 5 R5 0.02179 -0.11640 0.00000 0.00959 6 R6 0.00262 -0.00035 0.00000 0.01101 7 R7 -0.01854 -0.00932 0.00000 0.01150 8 R8 -0.35247 0.47334 0.00000 0.01362 9 R9 -0.10698 0.19356 0.00000 0.01613 10 R10 -0.08863 0.02507 0.00000 0.01882 11 R11 -0.11286 0.02562 0.00000 0.01971 12 R12 0.00316 -0.00094 0.00000 0.02202 13 R13 -0.02207 -0.00657 0.00000 0.02238 14 R14 -0.32181 0.48132 0.00000 0.02348 15 R15 -0.15608 0.02475 0.00000 0.02554 16 R16 -0.07157 0.17753 0.00000 0.02906 17 R17 0.02581 -0.00272 0.00000 0.03629 18 R18 -0.01868 -0.00674 0.00000 0.03984 19 R19 0.05972 -0.14122 0.00000 0.04226 20 R20 -0.00705 -0.00770 0.00000 0.04543 21 R21 0.00247 -0.00278 0.00000 0.04763 22 A1 -0.00876 -0.03966 0.00000 0.05254 23 A2 0.03040 0.02481 0.00000 0.05357 24 A3 -0.01878 0.01675 0.00000 0.05839 25 A4 -0.01304 -0.03929 0.00000 0.07959 26 A5 0.04168 0.02517 0.00000 0.11490 27 A6 -0.02459 0.01574 0.00000 0.11579 28 A7 -0.04116 0.02075 0.00000 0.14160 29 A8 0.03018 0.02646 0.00000 0.24885 30 A9 -0.05391 -0.00254 0.00000 0.29105 31 A10 -0.01983 0.00097 0.00000 0.31175 32 A11 0.02801 -0.00391 0.00000 0.31992 33 A12 0.11470 -0.11900 0.00000 0.32789 34 A13 -0.18587 0.06459 0.00000 0.35265 35 A14 -0.10773 0.15067 0.00000 0.35855 36 A15 -0.13141 0.12982 0.00000 0.36164 37 A16 -0.10086 0.11636 0.00000 0.36306 38 A17 0.01632 -0.01090 0.00000 0.36413 39 A18 -0.04247 0.01870 0.00000 0.44458 40 A19 0.03505 0.02353 0.00000 0.57692 41 A20 -0.02762 0.00105 0.00000 0.58865 42 A21 -0.02953 0.00897 0.00000 0.71445 43 A22 0.01060 -0.00236 0.000001000.00000 44 A23 0.11999 -0.13208 0.000001000.00000 45 A24 -0.02717 0.12378 0.000001000.00000 46 A25 -0.12405 0.15591 0.000001000.00000 47 A26 -0.01167 -0.08075 0.000001000.00000 48 A27 0.00823 -0.09005 0.000001000.00000 49 A28 0.04588 -0.00071 0.000001000.00000 50 A29 0.03541 0.02526 0.000001000.00000 51 A30 0.01212 -0.02217 0.000001000.00000 52 A31 0.00930 0.03103 0.000001000.00000 53 A32 -0.03931 0.06005 0.000001000.00000 54 A33 0.03524 -0.01788 0.000001000.00000 55 A34 0.04850 -0.08564 0.000001000.00000 56 A35 -0.06258 -0.05288 0.000001000.00000 57 A36 0.10558 0.00305 0.000001000.00000 58 A37 -0.07004 -0.07776 0.000001000.00000 59 A38 -0.06690 0.05879 0.000001000.00000 60 A39 -0.05294 0.02403 0.000001000.00000 61 A40 0.12012 -0.01942 0.000001000.00000 62 D1 -0.00171 -0.00429 0.000001000.00000 63 D2 0.02183 0.00757 0.000001000.00000 64 D3 -0.01809 -0.01805 0.000001000.00000 65 D4 0.00545 -0.00618 0.000001000.00000 66 D5 -0.04314 0.00128 0.000001000.00000 67 D6 -0.13479 0.13734 0.000001000.00000 68 D7 -0.02555 -0.00009 0.000001000.00000 69 D8 -0.06080 -0.00704 0.000001000.00000 70 D9 -0.15245 0.12902 0.000001000.00000 71 D10 -0.04322 -0.00841 0.000001000.00000 72 D11 0.07485 -0.00298 0.000001000.00000 73 D12 0.18610 -0.14945 0.000001000.00000 74 D13 0.05323 0.00191 0.000001000.00000 75 D14 0.09994 0.00357 0.000001000.00000 76 D15 0.21120 -0.14291 0.000001000.00000 77 D16 0.07832 0.00845 0.000001000.00000 78 D17 0.03287 -0.07181 0.000001000.00000 79 D18 0.01606 -0.08778 0.000001000.00000 80 D19 -0.05984 0.06160 0.000001000.00000 81 D20 -0.07665 0.04563 0.000001000.00000 82 D21 -0.03482 0.02684 0.000001000.00000 83 D22 -0.02267 0.00219 0.000001000.00000 84 D23 -0.05128 0.02863 0.000001000.00000 85 D24 0.01921 0.00676 0.000001000.00000 86 D25 0.03136 -0.01789 0.000001000.00000 87 D26 0.00276 0.00855 0.000001000.00000 88 D27 0.01241 0.03202 0.000001000.00000 89 D28 0.02456 0.00737 0.000001000.00000 90 D29 -0.00405 0.03381 0.000001000.00000 91 D30 0.01243 0.08920 0.000001000.00000 92 D31 -0.04429 0.07762 0.000001000.00000 93 D32 0.12213 -0.05203 0.000001000.00000 94 D33 0.06541 -0.06362 0.000001000.00000 95 D34 -0.12777 -0.01993 0.000001000.00000 96 D35 -0.17155 0.00305 0.000001000.00000 97 D36 -0.05119 -0.01847 0.000001000.00000 98 D37 -0.17967 -0.00025 0.000001000.00000 99 D38 -0.22345 0.02272 0.000001000.00000 100 D39 -0.10309 0.00120 0.000001000.00000 101 D40 -0.18294 -0.02005 0.000001000.00000 102 D41 -0.22672 0.00293 0.000001000.00000 103 D42 -0.10636 -0.01860 0.000001000.00000 104 D43 -0.13989 -0.02831 0.000001000.00000 105 D44 -0.11222 -0.01126 0.000001000.00000 106 D45 0.10028 -0.00555 0.000001000.00000 107 D46 0.04898 0.08486 0.000001000.00000 108 D47 0.01835 -0.07218 0.000001000.00000 109 D48 0.06569 -0.00366 0.000001000.00000 110 D49 0.05935 0.06832 0.000001000.00000 111 D50 0.02872 -0.08872 0.000001000.00000 112 D51 0.07917 0.08105 0.000001000.00000 113 D52 0.03421 0.09948 0.000001000.00000 114 D53 0.02786 0.17146 0.000001000.00000 115 D54 -0.00276 0.01442 0.000001000.00000 116 D55 0.12182 -0.08937 0.000001000.00000 117 D56 0.07686 -0.07094 0.000001000.00000 118 D57 0.07051 0.00104 0.000001000.00000 119 D58 0.03989 -0.15600 0.000001000.00000 RFO step: Lambda0=2.842039104D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R8 4.00481 0.00000 0.00000 0.00002 0.00002 4.00483 R9 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R10 5.74896 0.00000 0.00000 -0.00005 -0.00005 5.74891 R11 4.37609 0.00000 0.00000 -0.00001 -0.00001 4.37608 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R14 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R15 4.37605 0.00000 0.00000 0.00003 0.00003 4.37608 R16 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R17 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R18 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R19 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R20 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R21 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A8 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A9 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A10 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A11 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A12 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A13 2.73205 0.00000 0.00000 -0.00002 -0.00002 2.73203 A14 1.09822 0.00000 0.00000 0.00001 0.00001 1.09823 A15 0.79370 0.00000 0.00000 0.00001 0.00001 0.79371 A16 1.40164 0.00000 0.00000 0.00003 0.00003 1.40167 A17 0.65607 0.00000 0.00000 0.00001 0.00001 0.65608 A18 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A19 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A20 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A21 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A22 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A23 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A24 1.40168 0.00000 0.00000 -0.00002 -0.00002 1.40167 A25 1.10732 0.00000 0.00000 0.00000 0.00000 1.10732 A26 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A27 1.57386 0.00000 0.00000 0.00002 0.00002 1.57387 A28 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A29 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A31 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A32 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A33 1.91885 0.00000 0.00000 0.00000 0.00000 1.91884 A34 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A35 1.58577 0.00000 0.00000 0.00001 0.00001 1.58578 A36 1.72163 0.00000 0.00000 -0.00002 -0.00002 1.72161 A37 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 A38 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A39 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A40 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D3 -2.96466 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D6 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D7 1.04310 0.00000 0.00000 -0.00001 -0.00001 1.04308 D8 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 D9 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D10 -1.91938 0.00000 0.00000 -0.00002 -0.00002 -1.91940 D11 -2.95125 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D12 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D13 -1.04308 0.00000 0.00000 0.00000 0.00000 -1.04308 D14 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D15 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D16 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D17 1.85677 0.00000 0.00000 0.00002 0.00002 1.85679 D18 2.14221 0.00000 0.00000 -0.00002 -0.00002 2.14219 D19 -1.67837 0.00000 0.00000 0.00002 0.00002 -1.67835 D20 -1.39293 0.00000 0.00000 -0.00002 -0.00002 -1.39295 D21 1.23351 0.00000 0.00000 0.00005 0.00005 1.23356 D22 -3.03757 0.00000 0.00000 0.00005 0.00005 -3.03753 D23 -0.90480 0.00000 0.00000 0.00005 0.00005 -0.90475 D24 -0.92110 0.00000 0.00000 0.00005 0.00005 -0.92105 D25 1.09100 0.00000 0.00000 0.00005 0.00005 1.09105 D26 -3.05941 0.00000 0.00000 0.00005 0.00005 -3.05936 D27 -2.92905 0.00000 0.00000 0.00005 0.00005 -2.92900 D28 -0.91695 0.00000 0.00000 0.00005 0.00005 -0.91690 D29 1.21583 0.00000 0.00000 0.00005 0.00005 1.21588 D30 -2.14218 0.00000 0.00000 -0.00001 -0.00001 -2.14219 D31 -1.74963 0.00000 0.00000 0.00000 0.00000 -1.74962 D32 1.39296 0.00000 0.00000 0.00000 0.00000 1.39295 D33 1.78551 0.00000 0.00000 0.00001 0.00001 1.78552 D34 0.90471 0.00000 0.00000 0.00004 0.00004 0.90475 D35 3.03749 0.00000 0.00000 0.00003 0.00003 3.03753 D36 -1.23360 0.00000 0.00000 0.00004 0.00004 -1.23356 D37 3.05932 0.00000 0.00000 0.00004 0.00004 3.05936 D38 -1.09108 0.00000 0.00000 0.00003 0.00003 -1.09105 D39 0.92102 0.00000 0.00000 0.00003 0.00003 0.92105 D40 -1.21592 0.00000 0.00000 0.00004 0.00004 -1.21588 D41 0.91686 0.00000 0.00000 0.00004 0.00004 0.91690 D42 2.92896 0.00000 0.00000 0.00004 0.00004 2.92900 D43 2.04075 0.00000 0.00000 0.00003 0.00003 2.04078 D44 -0.24101 0.00000 0.00000 0.00004 0.00004 -0.24097 D45 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D46 -1.78557 0.00000 0.00000 -0.00005 -0.00005 -1.78562 D47 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D48 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D49 -1.32925 0.00000 0.00000 -0.00004 -0.00004 -1.32929 D50 2.25714 0.00000 0.00000 -0.00003 -0.00003 2.25710 D51 -1.80074 0.00000 0.00000 -0.00003 -0.00003 -1.80077 D52 -2.25708 0.00000 0.00000 -0.00002 -0.00002 -2.25710 D53 2.69682 0.00000 0.00000 -0.00003 -0.00003 2.69679 D54 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D55 1.78565 0.00000 0.00000 -0.00003 -0.00003 1.78562 D56 1.32931 0.00000 0.00000 -0.00002 -0.00002 1.32929 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -2.69677 0.00000 0.00000 -0.00002 -0.00002 -2.69679 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.932061D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 1.4781 1.3371 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 1.0751 1.0896 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 1.3203 1.5099 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 1.0751 1.0896 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3819 1.3203 1.5099 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 1.0729 1.099 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 1.0732 1.102 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 4.5855 1.5374 -DE/DX = 0.0 ! ! R9 R(7,11) 2.3687 3.5263 2.1766 -DE/DX = 0.0 ! ! R10 R(7,12) 3.0422 3.6186 3.0613 -DE/DX = 0.0 ! ! R11 R(7,13) 2.3157 3.5592 2.427 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0989 1.0729 1.102 -DE/DX = 0.0 ! ! R13 R(8,10) 1.1008 1.0732 1.099 -DE/DX = 0.0 ! ! R14 R(8,15) 2.1193 4.5082 1.5374 -DE/DX = 0.0 ! ! R15 R(10,14) 2.3157 3.5931 2.4176 -DE/DX = 0.0 ! ! R16 R(10,15) 2.3687 3.4687 2.1757 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0996 1.07 1.099 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1002 1.07 1.0968 -DE/DX = 0.0 ! ! R19 R(11,15) 1.3829 1.3552 1.5348 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1002 1.07 1.099 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0996 1.07 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3931 114.7434 119.471 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.184 126.6701 123.5341 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6453 118.5865 116.9945 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3931 114.7434 119.471 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.1841 126.6701 123.5341 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6453 118.5865 116.9945 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9993 121.2197 109.7071 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2462 122.6663 109.4068 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3388 130.0426 112.0281 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7432 116.114 105.3518 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6377 108.6272 110.1188 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8705 8.14 110.0113 -DE/DX = 0.0 ! ! A13 L(5,7,11,8,-1) 156.5347 189.6977 92.7152 -DE/DX = 0.0 ! ! A14 L(5,7,11,8,-2) 62.9231 175.6761 58.3179 -DE/DX = 0.0 ! ! A15 A(5,7,12) 45.4759 153.8234 28.9073 -DE/DX = 0.0 ! ! A16 A(5,7,13) 80.308 158.3556 63.6687 -DE/DX = 0.0 ! ! A17 A(12,7,13) 37.5903 29.9113 35.1013 -DE/DX = 0.0 ! ! A18 A(2,8,9) 119.9993 121.2197 109.4068 -DE/DX = 0.0 ! ! A19 A(2,8,10) 121.2465 122.6663 109.7071 -DE/DX = 0.0 ! ! A20 A(2,8,15) 99.3392 134.907 112.0281 -DE/DX = 0.0 ! ! A21 A(9,8,10) 114.7431 116.114 105.3518 -DE/DX = 0.0 ! ! A22 A(9,8,15) 101.6379 103.7978 110.0113 -DE/DX = 0.0 ! ! A23 A(10,8,15) 88.8697 12.5765 110.1188 -DE/DX = 0.0 ! ! A24 A(8,10,14) 80.3106 149.0352 63.4739 -DE/DX = 0.0 ! ! A25 A(8,10,15) 63.445 163.5606 41.5677 -DE/DX = 0.0 ! ! A26 A(5,11,12) 90.8597 84.4177 109.1427 -DE/DX = 0.0 ! ! A27 A(5,11,13) 90.1754 82.678 110.2191 -DE/DX = 0.0 ! ! A28 A(5,11,15) 109.9412 102.9864 110.9434 -DE/DX = 0.0 ! ! A29 A(7,11,15) 98.6391 100.6711 102.7119 -DE/DX = 0.0 ! ! A30 A(12,11,13) 115.2787 120.0 106.7252 -DE/DX = 0.0 ! ! A31 A(12,11,15) 120.0088 120.0 109.0192 -DE/DX = 0.0 ! ! A32 A(13,11,15) 119.9913 120.0 110.6797 -DE/DX = 0.0 ! ! A33 A(8,15,11) 109.9418 98.5074 110.9434 -DE/DX = 0.0 ! ! A34 A(8,15,14) 90.1763 85.2815 109.1427 -DE/DX = 0.0 ! ! A35 A(8,15,16) 90.858 86.2343 110.2191 -DE/DX = 0.0 ! ! A36 A(10,15,11) 98.6418 94.756 138.2051 -DE/DX = 0.0 ! ! A37 A(10,15,16) 117.863 87.3015 98.9474 -DE/DX = 0.0 ! ! A38 A(11,15,14) 119.9912 120.0 109.0192 -DE/DX = 0.0 ! ! A39 A(11,15,16) 120.0091 120.0 110.6797 -DE/DX = 0.0 ! ! A40 A(14,15,16) 115.2786 120.0 106.7252 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0003 0.0 1.1567 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 169.8631 180.0 -178.6024 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -169.8623 180.0 -178.6024 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0004 0.0 1.6385 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 169.0946 180.0 136.5034 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -34.6171 0.0 -108.3875 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 59.7651 4.2826 13.8836 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.6431 0.0 -43.2612 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 155.6452 180.0 71.8479 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -109.9726 -175.7174 -165.881 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) -169.0941 180.0 -108.3875 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 34.6175 0.0 136.5034 -DE/DX = 0.0 ! ! D13 D(1,2,8,15) -59.7642 -3.7248 13.8836 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6436 0.0 71.8479 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) -155.6447 180.0 -43.2612 -DE/DX = 0.0 ! ! D16 D(4,2,8,15) 109.9736 176.2752 -165.881 -DE/DX = 0.0 ! ! D17 D(1,5,7,12) 106.3849 130.7965 135.9143 -DE/DX = 0.0 ! ! D18 D(1,5,7,13) 122.7394 -150.7744 143.0928 -DE/DX = 0.0 ! ! D19 D(6,5,7,12) -96.1636 -49.2035 -106.2154 -DE/DX = 0.0 ! ! D20 D(6,5,7,13) -79.8092 29.2256 -99.0369 -DE/DX = 0.0 ! ! D21 D(1,5,11,12) 70.675 113.6454 75.9601 -DE/DX = 0.0 ! ! D22 D(1,5,11,13) -174.0402 -125.0846 -167.1373 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) -51.8411 -5.8944 -44.1865 -DE/DX = 0.0 ! ! D24 D(6,5,11,12) -52.7751 -62.4904 -46.4256 -DE/DX = 0.0 ! ! D25 D(6,5,11,13) 62.5097 58.7796 70.477 -DE/DX = 0.0 ! ! D26 D(6,5,11,15) -175.2912 177.9698 -166.5723 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -167.822 140.0034 -162.1141 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -52.5372 -98.7266 -45.2114 -DE/DX = 0.0 ! ! D29 D(7,5,11,15) 69.6619 20.4635 77.7393 -DE/DX = 0.0 ! ! D30 D(2,8,10,14) -122.738 -143.0787 -103.3959 -DE/DX = 0.0 ! ! D31 D(2,8,10,15) -100.2463 -167.8009 -123.7449 -DE/DX = 0.0 ! ! D32 D(9,8,10,14) 79.8105 36.9213 138.9364 -DE/DX = 0.0 ! ! D33 D(9,8,10,15) 102.3022 12.1991 118.5874 -DE/DX = 0.0 ! ! D34 D(2,8,15,11) 51.8359 0.6842 -44.1865 -DE/DX = 0.0 ! ! D35 D(2,8,15,14) 174.0355 -118.9813 75.9601 -DE/DX = 0.0 ! ! D36 D(2,8,15,16) -70.6798 120.4735 -167.1373 -DE/DX = 0.0 ! ! D37 D(9,8,15,11) 175.2862 177.4047 77.7393 -DE/DX = 0.0 ! ! D38 D(9,8,15,14) -62.5143 57.7392 -162.1141 -DE/DX = 0.0 ! ! D39 D(9,8,15,16) 52.7704 -62.8061 -45.2114 -DE/DX = 0.0 ! ! D40 D(10,8,15,11) -69.6673 -13.8621 -166.5723 -DE/DX = 0.0 ! ! D41 D(10,8,15,14) 52.5323 -133.5276 -46.4256 -DE/DX = 0.0 ! ! D42 D(10,8,15,16) 167.817 105.9272 70.477 -DE/DX = 0.0 ! ! D43 D(8,10,15,11) 116.9264 166.2452 18.9906 -DE/DX = 0.0 ! ! D44 D(8,10,15,16) -13.8088 -73.8631 -116.4501 -DE/DX = 0.0 ! ! D45 D(5,11,15,8) 0.003 1.5792 60.5607 -DE/DX = 0.0 ! ! D46 D(5,11,15,14) -102.3058 91.0245 -59.6594 -DE/DX = 0.0 ! ! D47 D(5,11,15,16) 103.1792 -88.9755 -176.7549 -DE/DX = 0.0 ! ! D48 D(7,11,15,10) 0.0018 1.5295 79.5102 -DE/DX = 0.0 ! ! D49 D(7,11,15,14) -76.1605 91.9029 -31.1975 -DE/DX = 0.0 ! ! D50 D(7,11,15,16) 129.3245 -88.0971 -148.293 -DE/DX = 0.0 ! ! D51 D(12,11,15,8) -103.1748 -89.4451 -59.6594 -DE/DX = 0.0 ! ! D52 D(12,11,15,10) -129.3213 -90.3732 -69.1718 -DE/DX = 0.0 ! ! D53 D(12,11,15,14) 154.5164 0.0002 -179.8795 -DE/DX = 0.0 ! ! D54 D(12,11,15,16) 0.0014 -179.9998 63.025 -DE/DX = 0.0 ! ! D55 D(13,11,15,8) 102.3102 90.5548 -176.7549 -DE/DX = 0.0 ! ! D56 D(13,11,15,10) 76.1637 89.6268 173.7327 -DE/DX = 0.0 ! ! D57 D(13,11,15,14) 0.0015 -179.9999 63.025 -DE/DX = 0.0 ! ! D58 D(13,11,15,16) -154.5136 0.0001 -54.0706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212373 0.743755 1.180684 2 6 0 -0.304117 -0.642924 1.033540 3 1 0 -0.950355 1.252621 1.821382 4 1 0 -1.110895 -1.173851 1.563899 5 6 0 0.636946 1.492691 0.388664 6 1 0 0.567026 2.589345 0.392074 7 1 0 1.607629 1.093945 0.056300 8 6 0 0.451262 -1.313955 0.090852 9 1 0 0.239016 -2.368442 -0.134005 10 1 0 1.470127 -0.984513 -0.164234 11 6 0 -0.162358 1.019279 -1.516130 12 1 0 -1.064634 1.610553 -1.302821 13 1 0 0.657052 1.570777 -2.000792 14 1 0 0.494159 -0.892880 -2.262228 15 6 0 -0.253096 -0.352948 -1.661757 16 1 0 -1.227541 -0.853108 -1.564300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 H 1.101842 2.152072 0.000000 4 H 2.152071 1.101842 2.445371 0.000000 5 C 1.381862 2.421222 2.151705 3.398025 0.000000 6 H 2.153038 3.408509 2.476328 4.283718 1.098886 7 H 2.167783 2.761609 3.111909 3.847874 1.100769 8 C 2.421222 1.381861 3.398026 2.151704 2.828504 9 H 3.408508 2.153036 4.283718 2.476325 3.916616 10 H 2.761616 2.167783 3.847879 3.111907 2.671409 11 C 2.711313 3.046938 3.437204 3.898220 2.119256 12 H 2.765047 3.333936 3.146716 3.996640 2.402163 13 H 3.400243 3.877046 4.158605 4.833802 2.390816 14 H 3.877035 3.400265 4.833804 4.158652 3.569113 15 C 3.046947 2.711331 3.898241 3.437231 2.898756 16 H 3.333987 2.765079 3.996719 3.146762 3.576751 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 3.916617 2.671397 0.000000 9 H 4.996399 3.727927 1.098886 0.000000 10 H 3.727939 2.094643 1.100766 1.852514 0.000000 11 C 2.576500 2.368748 2.898776 3.680764 2.916815 12 H 2.548140 3.042217 3.576732 4.347187 3.802073 13 H 2.602190 2.315727 3.569174 4.379166 3.250160 14 H 4.379100 3.250055 2.390842 2.602251 2.315705 15 C 3.680749 2.916765 2.119267 2.576512 2.368744 16 H 4.347223 3.802045 2.402142 2.548091 3.042181 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.100219 1.858211 0.000000 14 H 2.155001 3.101205 2.482839 0.000000 15 C 1.382913 2.154708 2.155002 1.100219 0.000000 16 H 2.154708 2.482848 3.101199 1.858208 1.099636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255066 -0.698779 0.286643 2 6 0 -1.255109 0.698700 0.286656 3 1 0 -1.843051 -1.222751 1.057216 4 1 0 -1.843122 1.222620 1.057243 5 6 0 -0.383671 -1.414256 -0.512297 6 1 0 -0.272149 -2.498202 -0.370261 7 1 0 -0.089349 -1.047302 -1.507491 8 6 0 -0.383766 1.414248 -0.512276 9 1 0 -0.272307 2.498197 -0.370212 10 1 0 -0.089431 1.047341 -1.507481 11 6 0 1.456017 -0.691419 0.252098 12 1 0 1.300740 -1.241364 1.191596 13 1 0 2.000824 -1.241393 -0.529690 14 1 0 2.000759 1.241446 -0.529770 15 6 0 1.455991 0.691494 0.252062 16 1 0 1.300717 1.241484 1.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8583193 2.4541330 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878539 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212137 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895378 0.000000 0.000000 0.000000 14 H 0.000000 0.895379 0.000000 0.000000 15 C 0.000000 0.000000 4.212140 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.165123 2 C -0.165122 3 H 0.121461 4 H 0.121461 5 C -0.169138 6 H 0.102385 7 H 0.109929 8 C -0.169139 9 H 0.102384 10 H 0.109929 11 C -0.212137 12 H 0.108004 13 H 0.104622 14 H 0.104621 15 C -0.212140 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C -0.043662 5 C 0.043175 8 C 0.043174 11 C 0.000489 15 C 0.000485 APT charges: 1 1 C -0.168942 2 C -0.168939 3 H 0.101529 4 H 0.101528 5 C -0.032818 6 H 0.067333 7 H 0.044898 8 C -0.032821 9 H 0.067332 10 H 0.044898 11 C -0.129073 12 H 0.052431 13 H 0.064625 14 H 0.064622 15 C -0.129078 16 H 0.052433 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067413 2 C -0.067410 5 C 0.079413 8 C 0.079410 11 C -0.012017 15 C -0.012022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421995171259D+02 E-N=-2.403667226087D+02 KE=-2.140086819595D+01 Exact polarizability: 66.763 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 -7.301 0.000 28.363 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2246 -1.6085 -0.0693 -0.0032 0.0216 2.1087 Low frequencies --- 2.3554 147.2482 246.6363 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288667 1.4055106 1.2374219 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 -- -956.2246 147.2482 246.6363 Red. masses -- 6.2258 1.9527 4.8563 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6237 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 3 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 4 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 15 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 16 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3921 389.6374 422.1038 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0432 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 7 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 15 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 16 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 7 8 9 A A A Frequencies -- 506.0017 629.6353 685.4477 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8479 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 4 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 8 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 15 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 16 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4861 816.7599 876.3381 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2724 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 7 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 14 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 15 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 16 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1935 923.2286 938.4663 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2557 29.2452 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 6 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 7 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 15 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3561 992.5173 1046.3922 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4787 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 4 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 5 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 6 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 7 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 16 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.5083 1100.6233 1101.1114 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2555 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 2 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 3 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 4 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 5 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 6 1 -0.21 0.11 0.36 0.26 0.04 0.12 -0.38 0.00 0.01 7 1 0.37 -0.22 -0.02 0.34 0.05 0.10 -0.24 -0.19 -0.15 8 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.21 0.11 -0.36 0.27 -0.04 0.12 0.38 0.00 -0.02 10 1 -0.37 -0.22 0.02 0.34 -0.05 0.11 0.24 -0.19 0.15 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 0.20 0.01 0.04 0.35 0.11 0.11 -0.31 -0.04 -0.08 13 1 0.12 0.04 0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 14 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.27 -0.10 0.13 15 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 16 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.30 -0.04 0.07 22 23 24 A A A Frequencies -- 1170.6413 1208.3170 1268.0143 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 6 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 15 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6954 1370.8649 1393.0730 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 2 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 3 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 4 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 5 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 6 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 7 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 8 6 0.02 0.02 -0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 13 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 14 1 -0.08 0.39 0.16 0.02 0.25 0.17 -0.02 0.17 0.12 15 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 16 1 0.07 0.39 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6042 1484.0981 1540.6081 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3087 IR Inten -- 0.2956 0.9728 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 6 0.01 0.01 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 3 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 4 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 5 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 6 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 7 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 8 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 9 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 11 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 14 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 15 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 16 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7192 1720.4338 3144.6515 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1906 15.4643 6.3963 IR Inten -- 3.8895 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 7 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 11 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 14 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 15 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 16 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1806 3150.6517 3174.1916 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0279 0.7794 7.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 4 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 5 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 6 1 0.04 -0.30 0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 7 1 -0.16 -0.18 0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 10 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 12 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 13 1 0.02 -0.03 -0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 14 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 15 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 16 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5948 3183.4609 3187.2132 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3754 42.2227 18.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 5 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 7 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 14 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 16 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8929 3197.8581 3198.5483 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3562 6.3320 IR Inten -- 2.1389 4.4104 40.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 4 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 6 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 7 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 9 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 10 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 13 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 14 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 15 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 16 1 0.05 -0.17 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.37859 467.75320 735.38852 X 0.99964 -0.00001 -0.02693 Y 0.00001 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85832 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.86 354.85 391.91 560.60 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.13 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.37 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.45 4530.96 4533.08 4566.95 4567.53 4580.28 4585.68 4598.17 4601.00 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207851D-51 -51.682248 -119.002774 Total V=0 0.287549D+14 13.458712 30.989830 Vib (Bot) 0.527464D-64 -64.277807 -148.005120 Vib (Bot) 1 0.137814D+01 0.139293 0.320735 Vib (Bot) 2 0.792588D+00 -0.100952 -0.232451 Vib (Bot) 3 0.708629D+00 -0.149581 -0.344423 Vib (Bot) 4 0.460884D+00 -0.336408 -0.774609 Vib (Bot) 5 0.415317D+00 -0.381621 -0.878714 Vib (Bot) 6 0.323073D+00 -0.490699 -1.129876 Vib (V=0) 0.729715D+01 0.863153 1.987484 Vib (V=0) 1 0.196604D+01 0.293592 0.676021 Vib (V=0) 2 0.143712D+01 0.157493 0.362642 Vib (V=0) 3 0.136727D+01 0.135854 0.312815 Vib (V=0) 4 0.118001D+01 0.071886 0.165523 Vib (V=0) 5 0.114999D+01 0.060694 0.139754 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000199 -0.000001607 -0.000000463 2 6 0.000000214 0.000001828 -0.000000037 3 1 0.000000247 -0.000000078 -0.000000044 4 1 0.000000270 0.000000083 -0.000000031 5 6 0.000000288 -0.000000490 -0.000000404 6 1 0.000000086 0.000000010 0.000000471 7 1 -0.000001397 0.000001039 0.000000681 8 6 -0.000000055 -0.000000219 -0.000000601 9 1 0.000000022 -0.000000055 0.000000328 10 1 -0.000000378 -0.000000222 0.000000398 11 6 -0.000000418 0.000002556 0.000000691 12 1 0.000001861 -0.000000865 -0.000000339 13 1 -0.000000505 -0.000000330 -0.000000387 14 1 -0.000000596 0.000000548 0.000000091 15 6 0.000000203 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22,0.00000060,-0.00000002,0.00000006,-0.00000033,0.00000038,0.00000022 ,-0.00000040,0.00000042,-0.00000256,-0.00000069,-0.00000186,0.00000087 ,0.00000034,0.00000051,0.00000033,0.00000039,0.00000060,-0.00000055,-0 .00000009,-0.00000020,0.00000222,0.00000042,0.00000004,-0.00000002,-0. 00000007\\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 49.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:40:56 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "chk.chk" ---- qst3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2123733609,0.743755265,1.1806835528 C,0,-0.3041166567,-0.6429243485,1.0335397312 H,0,-0.9503548579,1.2526211859,1.8213819614 H,0,-1.1108951842,-1.1738512608,1.5638990986 C,0,0.6369455364,1.4926909331,0.3886641719 H,0,0.5670264699,2.5893449445,0.3920737018 H,0,1.6076292582,1.0939449587,0.0562996251 C,0,0.4512617953,-1.3139552677,0.0908517498 H,0,0.2390157586,-2.3684417801,-0.1340050952 H,0,1.4701267312,-0.9845128933,-0.1642338821 C,0,-0.1623581077,1.0192786525,-1.5161300749 H,0,-1.0646336054,1.6105530221,-1.3028214053 H,0,0.657052231,1.57077683,-2.0007920248 H,0,0.4941589224,-0.8928804132,-2.2622276158 C,0,-0.2530960949,-0.352948251,-1.6617571387 H,0,-1.2275409355,-0.8531076471,-1.5642997359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(7,11) 2.3687 calculate D2E/DX2 analytically ! ! R10 R(7,12) 3.0422 calculate D2E/DX2 analytically ! ! R11 R(7,13) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(8,15) 2.1193 calculate D2E/DX2 analytically ! ! R15 R(10,14) 2.3157 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.3687 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.3829 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3931 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.184 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6453 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3931 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1841 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 119.6453 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9993 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2462 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3388 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7432 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 101.6377 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 88.8705 calculate D2E/DX2 analytically ! ! A13 L(5,7,11,8,-1) 156.5347 calculate D2E/DX2 analytically ! ! A14 L(5,7,11,8,-2) 62.9231 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 45.4759 calculate D2E/DX2 analytically ! ! A16 A(5,7,13) 80.308 calculate D2E/DX2 analytically ! ! A17 A(12,7,13) 37.5903 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 119.9993 calculate D2E/DX2 analytically ! ! A19 A(2,8,10) 121.2465 calculate D2E/DX2 analytically ! ! A20 A(2,8,15) 99.3392 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 114.7431 calculate D2E/DX2 analytically ! ! A22 A(9,8,15) 101.6379 calculate D2E/DX2 analytically ! ! A23 A(10,8,15) 88.8697 calculate D2E/DX2 analytically ! ! A24 A(8,10,14) 80.3106 calculate D2E/DX2 analytically ! ! A25 A(8,10,15) 63.445 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 90.8597 calculate D2E/DX2 analytically ! ! A27 A(5,11,13) 90.1754 calculate D2E/DX2 analytically ! ! A28 A(5,11,15) 109.9412 calculate D2E/DX2 analytically ! ! A29 A(7,11,15) 98.6391 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A31 A(12,11,15) 120.0088 calculate D2E/DX2 analytically ! ! A32 A(13,11,15) 119.9913 calculate D2E/DX2 analytically ! ! A33 A(8,15,11) 109.9418 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 90.1763 calculate D2E/DX2 analytically ! ! A35 A(8,15,16) 90.858 calculate D2E/DX2 analytically ! ! A36 A(10,15,11) 98.6418 calculate D2E/DX2 analytically ! ! A37 A(10,15,16) 117.863 calculate D2E/DX2 analytically ! ! A38 A(11,15,14) 119.9912 calculate D2E/DX2 analytically ! ! A39 A(11,15,16) 120.0091 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 115.2786 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 169.8631 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -169.8623 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 169.0946 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -34.6171 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 59.7651 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.6431 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 155.6452 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -109.9726 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) -169.0941 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) 34.6175 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,15) -59.7642 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.6436 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) -155.6447 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,15) 109.9736 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,12) 106.3849 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,13) 122.7394 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,12) -96.1636 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,13) -79.8092 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,12) 70.675 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,13) -174.0402 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) -51.8411 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,12) -52.7751 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,13) 62.5097 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,15) -175.2912 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,12) -167.822 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,13) -52.5372 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,15) 69.6619 calculate D2E/DX2 analytically ! ! D30 D(2,8,10,14) -122.738 calculate D2E/DX2 analytically ! ! D31 D(2,8,10,15) -100.2463 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,14) 79.8105 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,15) 102.3022 calculate D2E/DX2 analytically ! ! D34 D(2,8,15,11) 51.8359 calculate D2E/DX2 analytically ! ! D35 D(2,8,15,14) 174.0355 calculate D2E/DX2 analytically ! ! D36 D(2,8,15,16) -70.6798 calculate D2E/DX2 analytically ! ! D37 D(9,8,15,11) 175.2862 calculate D2E/DX2 analytically ! ! D38 D(9,8,15,14) -62.5143 calculate D2E/DX2 analytically ! ! D39 D(9,8,15,16) 52.7704 calculate D2E/DX2 analytically ! ! D40 D(10,8,15,11) -69.6673 calculate D2E/DX2 analytically ! ! D41 D(10,8,15,14) 52.5323 calculate D2E/DX2 analytically ! ! D42 D(10,8,15,16) 167.817 calculate D2E/DX2 analytically ! ! D43 D(8,10,15,11) 116.9264 calculate D2E/DX2 analytically ! ! D44 D(8,10,15,16) -13.8088 calculate D2E/DX2 analytically ! ! D45 D(5,11,15,8) 0.003 calculate D2E/DX2 analytically ! ! D46 D(5,11,15,14) -102.3058 calculate D2E/DX2 analytically ! ! D47 D(5,11,15,16) 103.1792 calculate D2E/DX2 analytically ! ! D48 D(7,11,15,10) 0.0018 calculate D2E/DX2 analytically ! ! D49 D(7,11,15,14) -76.1605 calculate D2E/DX2 analytically ! ! D50 D(7,11,15,16) 129.3245 calculate D2E/DX2 analytically ! ! D51 D(12,11,15,8) -103.1748 calculate D2E/DX2 analytically ! ! D52 D(12,11,15,10) -129.3213 calculate D2E/DX2 analytically ! ! D53 D(12,11,15,14) 154.5164 calculate D2E/DX2 analytically ! ! D54 D(12,11,15,16) 0.0014 calculate D2E/DX2 analytically ! ! D55 D(13,11,15,8) 102.3102 calculate D2E/DX2 analytically ! ! D56 D(13,11,15,10) 76.1637 calculate D2E/DX2 analytically ! ! D57 D(13,11,15,14) 0.0015 calculate D2E/DX2 analytically ! ! D58 D(13,11,15,16) -154.5136 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 -0.212373 0.743755 1.180684 2 6 0 -0.304117 -0.642924 1.033540 3 1 0 -0.950355 1.252621 1.821382 4 1 0 -1.110895 -1.173851 1.563899 5 6 0 0.636946 1.492691 0.388664 6 1 0 0.567026 2.589345 0.392074 7 1 0 1.607629 1.093945 0.056300 8 6 0 0.451262 -1.313955 0.090852 9 1 0 0.239016 -2.368442 -0.134005 10 1 0 1.470127 -0.984513 -0.164234 11 6 0 -0.162358 1.019279 -1.516130 12 1 0 -1.064634 1.610553 -1.302821 13 1 0 0.657052 1.570777 -2.000792 14 1 0 0.494159 -0.892880 -2.262228 15 6 0 -0.253096 -0.352948 -1.661757 16 1 0 -1.227541 -0.853108 -1.564300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 H 1.101842 2.152072 0.000000 4 H 2.152071 1.101842 2.445371 0.000000 5 C 1.381862 2.421222 2.151705 3.398025 0.000000 6 H 2.153038 3.408509 2.476328 4.283718 1.098886 7 H 2.167783 2.761609 3.111909 3.847874 1.100769 8 C 2.421222 1.381861 3.398026 2.151704 2.828504 9 H 3.408508 2.153036 4.283718 2.476325 3.916616 10 H 2.761616 2.167783 3.847879 3.111907 2.671409 11 C 2.711313 3.046938 3.437204 3.898220 2.119256 12 H 2.765047 3.333936 3.146716 3.996640 2.402163 13 H 3.400243 3.877046 4.158605 4.833802 2.390816 14 H 3.877035 3.400265 4.833804 4.158652 3.569113 15 C 3.046947 2.711331 3.898241 3.437231 2.898756 16 H 3.333987 2.765079 3.996719 3.146762 3.576751 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 3.916617 2.671397 0.000000 9 H 4.996399 3.727927 1.098886 0.000000 10 H 3.727939 2.094643 1.100766 1.852514 0.000000 11 C 2.576500 2.368748 2.898776 3.680764 2.916815 12 H 2.548140 3.042217 3.576732 4.347187 3.802073 13 H 2.602190 2.315727 3.569174 4.379166 3.250160 14 H 4.379100 3.250055 2.390842 2.602251 2.315705 15 C 3.680749 2.916765 2.119267 2.576512 2.368744 16 H 4.347223 3.802045 2.402142 2.548091 3.042181 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.100219 1.858211 0.000000 14 H 2.155001 3.101205 2.482839 0.000000 15 C 1.382913 2.154708 2.155002 1.100219 0.000000 16 H 2.154708 2.482848 3.101199 1.858208 1.099636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255066 -0.698779 0.286643 2 6 0 -1.255109 0.698700 0.286656 3 1 0 -1.843051 -1.222751 1.057216 4 1 0 -1.843122 1.222620 1.057243 5 6 0 -0.383671 -1.414256 -0.512297 6 1 0 -0.272149 -2.498202 -0.370261 7 1 0 -0.089349 -1.047302 -1.507491 8 6 0 -0.383766 1.414248 -0.512276 9 1 0 -0.272307 2.498197 -0.370212 10 1 0 -0.089431 1.047341 -1.507481 11 6 0 1.456017 -0.691419 0.252098 12 1 0 1.300740 -1.241364 1.191596 13 1 0 2.000824 -1.241393 -0.529690 14 1 0 2.000759 1.241446 -0.529770 15 6 0 1.455991 0.691494 0.252062 16 1 0 1.300717 1.241484 1.191531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764183 3.8583193 2.4541330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995171259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.111654644978 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878539 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212137 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895378 0.000000 0.000000 0.000000 14 H 0.000000 0.895379 0.000000 0.000000 15 C 0.000000 0.000000 4.212140 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.165123 2 C -0.165122 3 H 0.121461 4 H 0.121461 5 C -0.169138 6 H 0.102385 7 H 0.109929 8 C -0.169139 9 H 0.102384 10 H 0.109929 11 C -0.212137 12 H 0.108004 13 H 0.104622 14 H 0.104621 15 C -0.212140 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C -0.043662 5 C 0.043175 8 C 0.043174 11 C 0.000489 15 C 0.000485 APT charges: 1 1 C -0.168942 2 C -0.168939 3 H 0.101529 4 H 0.101528 5 C -0.032818 6 H 0.067333 7 H 0.044898 8 C -0.032821 9 H 0.067332 10 H 0.044898 11 C -0.129073 12 H 0.052431 13 H 0.064625 14 H 0.064622 15 C -0.129078 16 H 0.052433 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067413 2 C -0.067410 5 C 0.079413 8 C 0.079410 11 C -0.012017 15 C -0.012022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421995171259D+02 E-N=-2.403667226101D+02 KE=-2.140086819550D+01 Exact polarizability: 66.763 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 -7.301 0.000 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2246 -1.6085 -0.0693 -0.0032 0.0216 2.1087 Low frequencies --- 2.3554 147.2482 246.6363 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288667 1.4055106 1.2374219 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 -- -956.2246 147.2482 246.6363 Red. masses -- 6.2258 1.9527 4.8563 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6237 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 3 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 4 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 15 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 16 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3921 389.6374 422.1038 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0432 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 7 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 15 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 16 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 7 8 9 A A A Frequencies -- 506.0017 629.6353 685.4477 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8479 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 4 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 8 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 15 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 16 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4861 816.7599 876.3381 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2724 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 7 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 14 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 15 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 16 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1935 923.2286 938.4663 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2557 29.2452 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 6 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 7 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 15 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3561 992.5173 1046.3922 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6406 2.4787 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 4 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 5 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 6 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 7 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 16 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.5083 1100.6233 1101.1114 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2555 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 2 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 3 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 4 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 5 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 6 1 -0.21 0.11 0.36 0.26 0.04 0.12 -0.38 0.00 0.01 7 1 0.37 -0.22 -0.02 0.34 0.05 0.10 -0.24 -0.19 -0.15 8 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.21 0.11 -0.36 0.27 -0.04 0.12 0.38 0.00 -0.02 10 1 -0.37 -0.22 0.02 0.34 -0.05 0.11 0.24 -0.19 0.15 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 0.20 0.01 0.04 0.35 0.11 0.11 -0.31 -0.04 -0.08 13 1 0.12 0.04 0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 14 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.27 -0.10 0.13 15 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 16 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.30 -0.04 0.07 22 23 24 A A A Frequencies -- 1170.6413 1208.3170 1268.0143 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 6 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 15 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6954 1370.8649 1393.0730 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 2 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 3 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 4 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 5 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 6 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 7 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 8 6 0.02 0.02 -0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 13 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 14 1 -0.08 0.39 0.16 0.02 0.25 0.17 -0.02 0.17 0.12 15 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 16 1 0.07 0.39 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6042 1484.0981 1540.6081 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3087 IR Inten -- 0.2956 0.9728 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 6 0.01 0.01 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 3 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 4 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 5 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 6 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 7 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 8 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 9 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 11 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 14 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 15 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 16 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7192 1720.4338 3144.6515 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1906 15.4643 6.3963 IR Inten -- 3.8895 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 7 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 11 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 14 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 15 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 16 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1806 3150.6517 3174.1916 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0279 0.7794 7.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 4 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 5 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 6 1 0.04 -0.30 0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 7 1 -0.16 -0.18 0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 10 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 12 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 13 1 0.02 -0.03 -0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 14 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 15 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 16 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5948 3183.4609 3187.2132 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3754 42.2227 18.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 5 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 7 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 14 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 16 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8929 3197.8581 3198.5483 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3562 6.3320 IR Inten -- 2.1389 4.4104 40.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 4 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 6 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 7 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 9 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 10 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 13 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 14 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 15 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 16 1 0.05 -0.17 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.37859 467.75320 735.38852 X 0.99964 -0.00001 -0.02693 Y 0.00001 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85832 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.86 354.85 391.91 560.60 607.31 (Kelvin) 728.02 905.90 986.21 1049.57 1175.13 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.37 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.45 4530.96 4533.08 4566.95 4567.53 4580.28 4585.68 4598.17 4601.00 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207851D-51 -51.682248 -119.002774 Total V=0 0.287549D+14 13.458712 30.989830 Vib (Bot) 0.527464D-64 -64.277807 -148.005120 Vib (Bot) 1 0.137814D+01 0.139293 0.320735 Vib (Bot) 2 0.792588D+00 -0.100952 -0.232451 Vib (Bot) 3 0.708629D+00 -0.149581 -0.344423 Vib (Bot) 4 0.460884D+00 -0.336408 -0.774609 Vib (Bot) 5 0.415317D+00 -0.381621 -0.878714 Vib (Bot) 6 0.323073D+00 -0.490699 -1.129876 Vib (V=0) 0.729715D+01 0.863153 1.987484 Vib (V=0) 1 0.196604D+01 0.293592 0.676021 Vib (V=0) 2 0.143712D+01 0.157493 0.362642 Vib (V=0) 3 0.136727D+01 0.135854 0.312815 Vib (V=0) 4 0.118001D+01 0.071886 0.165523 Vib (V=0) 5 0.114999D+01 0.060694 0.139754 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000199 -0.000001606 -0.000000464 2 6 0.000000214 0.000001827 -0.000000037 3 1 0.000000247 -0.000000078 -0.000000044 4 1 0.000000270 0.000000083 -0.000000031 5 6 0.000000288 -0.000000490 -0.000000403 6 1 0.000000086 0.000000010 0.000000471 7 1 -0.000001397 0.000001039 0.000000681 8 6 -0.000000055 -0.000000219 -0.000000600 9 1 0.000000022 -0.000000055 0.000000328 10 1 -0.000000378 -0.000000222 0.000000398 11 6 -0.000000418 0.000002556 0.000000690 12 1 0.000001861 -0.000000865 -0.000000339 13 1 -0.000000505 -0.000000329 -0.000000387 14 1 -0.000000595 0.000000548 0.000000091 15 6 0.000000203 -0.000002217 -0.000000422 16 1 -0.000000042 0.000000019 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001677 RMS 0.000000329 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 --- -0.07038 0.00134 0.00628 0.00735 0.00959 Eigenvalues --- 0.01101 0.01150 0.01362 0.01613 0.01882 Eigenvalues --- 0.01971 0.02202 0.02238 0.02348 0.02554 Eigenvalues --- 0.02906 0.03629 0.03984 0.04226 0.04543 Eigenvalues --- 0.04763 0.05254 0.05357 0.05839 0.07959 Eigenvalues --- 0.11490 0.11579 0.14160 0.24885 0.29105 Eigenvalues --- 0.31175 0.31992 0.32789 0.35265 0.35855 Eigenvalues --- 0.36164 0.36306 0.36413 0.44458 0.57692 Eigenvalues --- 0.58865 0.71445 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48132 0.47334 0.19356 0.17753 0.17146 D58 A25 A14 D12 D15 1 -0.15600 0.15591 0.15067 -0.14945 -0.14291 Angle between quadratic step and forces= 78.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R2 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R8 4.00481 0.00000 0.00000 0.00002 0.00002 4.00483 R9 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R10 5.74896 0.00000 0.00000 -0.00005 -0.00005 5.74891 R11 4.37609 0.00000 0.00000 -0.00001 -0.00001 4.37608 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R14 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R15 4.37605 0.00000 0.00000 0.00003 0.00003 4.37608 R16 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R17 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R18 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R19 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R20 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R21 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A3 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A8 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A9 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A10 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A11 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A12 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A13 2.73205 0.00000 0.00000 -0.00002 -0.00002 2.73203 A14 1.09822 0.00000 0.00000 0.00001 0.00001 1.09823 A15 0.79370 0.00000 0.00000 0.00001 0.00001 0.79371 A16 1.40164 0.00000 0.00000 0.00003 0.00003 1.40167 A17 0.65607 0.00000 0.00000 0.00001 0.00001 0.65608 A18 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A19 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A20 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A21 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A22 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A23 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A24 1.40168 0.00000 0.00000 -0.00002 -0.00002 1.40167 A25 1.10732 0.00000 0.00000 0.00000 0.00000 1.10732 A26 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A27 1.57386 0.00000 0.00000 0.00002 0.00002 1.57387 A28 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A29 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A31 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A32 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A33 1.91885 0.00000 0.00000 0.00000 0.00000 1.91884 A34 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A35 1.58577 0.00000 0.00000 0.00001 0.00001 1.58578 A36 1.72163 0.00000 0.00000 -0.00002 -0.00002 1.72161 A37 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 A38 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A39 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A40 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D3 -2.96466 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D6 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D7 1.04310 0.00000 0.00000 -0.00001 -0.00001 1.04308 D8 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 D9 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D10 -1.91938 0.00000 0.00000 -0.00002 -0.00002 -1.91940 D11 -2.95125 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D12 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D13 -1.04308 0.00000 0.00000 0.00000 0.00000 -1.04308 D14 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D15 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D16 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D17 1.85677 0.00000 0.00000 0.00002 0.00002 1.85679 D18 2.14221 0.00000 0.00000 -0.00002 -0.00002 2.14219 D19 -1.67837 0.00000 0.00000 0.00002 0.00002 -1.67835 D20 -1.39293 0.00000 0.00000 -0.00002 -0.00002 -1.39295 D21 1.23351 0.00000 0.00000 0.00005 0.00005 1.23356 D22 -3.03757 0.00000 0.00000 0.00005 0.00005 -3.03753 D23 -0.90480 0.00000 0.00000 0.00005 0.00005 -0.90475 D24 -0.92110 0.00000 0.00000 0.00005 0.00005 -0.92105 D25 1.09100 0.00000 0.00000 0.00005 0.00005 1.09105 D26 -3.05941 0.00000 0.00000 0.00005 0.00005 -3.05936 D27 -2.92905 0.00000 0.00000 0.00005 0.00005 -2.92900 D28 -0.91695 0.00000 0.00000 0.00005 0.00005 -0.91690 D29 1.21583 0.00000 0.00000 0.00005 0.00005 1.21588 D30 -2.14218 0.00000 0.00000 -0.00001 -0.00001 -2.14219 D31 -1.74963 0.00000 0.00000 0.00000 0.00000 -1.74962 D32 1.39296 0.00000 0.00000 0.00000 0.00000 1.39295 D33 1.78551 0.00000 0.00000 0.00001 0.00001 1.78552 D34 0.90471 0.00000 0.00000 0.00004 0.00004 0.90475 D35 3.03749 0.00000 0.00000 0.00003 0.00003 3.03753 D36 -1.23360 0.00000 0.00000 0.00004 0.00004 -1.23356 D37 3.05932 0.00000 0.00000 0.00004 0.00004 3.05936 D38 -1.09108 0.00000 0.00000 0.00003 0.00003 -1.09105 D39 0.92102 0.00000 0.00000 0.00003 0.00003 0.92105 D40 -1.21592 0.00000 0.00000 0.00004 0.00004 -1.21588 D41 0.91686 0.00000 0.00000 0.00004 0.00004 0.91690 D42 2.92896 0.00000 0.00000 0.00004 0.00004 2.92900 D43 2.04075 0.00000 0.00000 0.00003 0.00003 2.04078 D44 -0.24101 0.00000 0.00000 0.00004 0.00004 -0.24097 D45 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D46 -1.78557 0.00000 0.00000 -0.00005 -0.00005 -1.78562 D47 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D48 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D49 -1.32925 0.00000 0.00000 -0.00004 -0.00004 -1.32929 D50 2.25714 0.00000 0.00000 -0.00003 -0.00003 2.25710 D51 -1.80074 0.00000 0.00000 -0.00003 -0.00003 -1.80077 D52 -2.25708 0.00000 0.00000 -0.00002 -0.00002 -2.25710 D53 2.69682 0.00000 0.00000 -0.00003 -0.00003 2.69679 D54 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D55 1.78565 0.00000 0.00000 -0.00003 -0.00003 1.78562 D56 1.32931 0.00000 0.00000 -0.00002 -0.00002 1.32929 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -2.69677 0.00000 0.00000 -0.00002 -0.00002 -2.69679 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.932867D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(7,11) 2.3687 -DE/DX = 0.0 ! ! R10 R(7,12) 3.0422 -DE/DX = 0.0 ! ! R11 R(7,13) 2.3157 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R14 R(8,15) 2.1193 -DE/DX = 0.0 ! ! R15 R(10,14) 2.3157 -DE/DX = 0.0 ! ! R16 R(10,15) 2.3687 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R19 R(11,15) 1.3829 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3931 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.184 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6453 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3931 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.1841 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6453 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9993 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2462 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3388 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7432 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6377 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8705 -DE/DX = 0.0 ! ! A13 L(5,7,11,8,-1) 156.5347 -DE/DX = 0.0 ! ! A14 L(5,7,11,8,-2) 62.9231 -DE/DX = 0.0 ! ! A15 A(5,7,12) 45.4759 -DE/DX = 0.0 ! ! A16 A(5,7,13) 80.308 -DE/DX = 0.0 ! ! A17 A(12,7,13) 37.5903 -DE/DX = 0.0 ! ! A18 A(2,8,9) 119.9993 -DE/DX = 0.0 ! ! A19 A(2,8,10) 121.2465 -DE/DX = 0.0 ! ! A20 A(2,8,15) 99.3392 -DE/DX = 0.0 ! ! A21 A(9,8,10) 114.7431 -DE/DX = 0.0 ! ! A22 A(9,8,15) 101.6379 -DE/DX = 0.0 ! ! A23 A(10,8,15) 88.8697 -DE/DX = 0.0 ! ! A24 A(8,10,14) 80.3106 -DE/DX = 0.0 ! ! A25 A(8,10,15) 63.445 -DE/DX = 0.0 ! ! A26 A(5,11,12) 90.8597 -DE/DX = 0.0 ! ! A27 A(5,11,13) 90.1754 -DE/DX = 0.0 ! ! A28 A(5,11,15) 109.9412 -DE/DX = 0.0 ! ! A29 A(7,11,15) 98.6391 -DE/DX = 0.0 ! ! A30 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A31 A(12,11,15) 120.0088 -DE/DX = 0.0 ! ! A32 A(13,11,15) 119.9913 -DE/DX = 0.0 ! ! A33 A(8,15,11) 109.9418 -DE/DX = 0.0 ! ! A34 A(8,15,14) 90.1763 -DE/DX = 0.0 ! ! A35 A(8,15,16) 90.858 -DE/DX = 0.0 ! ! A36 A(10,15,11) 98.6418 -DE/DX = 0.0 ! ! A37 A(10,15,16) 117.863 -DE/DX = 0.0 ! ! A38 A(11,15,14) 119.9912 -DE/DX = 0.0 ! ! A39 A(11,15,16) 120.0091 -DE/DX = 0.0 ! ! A40 A(14,15,16) 115.2786 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 169.8631 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -169.8623 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 169.0946 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -34.6171 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 59.7651 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.6431 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 155.6452 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -109.9726 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) -169.0941 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 34.6175 -DE/DX = 0.0 ! ! D13 D(1,2,8,15) -59.7642 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6436 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) -155.6447 -DE/DX = 0.0 ! ! D16 D(4,2,8,15) 109.9736 -DE/DX = 0.0 ! ! D17 D(1,5,7,12) 106.3849 -DE/DX = 0.0 ! ! D18 D(1,5,7,13) 122.7394 -DE/DX = 0.0 ! ! D19 D(6,5,7,12) -96.1636 -DE/DX = 0.0 ! ! D20 D(6,5,7,13) -79.8092 -DE/DX = 0.0 ! ! D21 D(1,5,11,12) 70.675 -DE/DX = 0.0 ! ! D22 D(1,5,11,13) -174.0402 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) -51.8411 -DE/DX = 0.0 ! ! D24 D(6,5,11,12) -52.7751 -DE/DX = 0.0 ! ! D25 D(6,5,11,13) 62.5097 -DE/DX = 0.0 ! ! D26 D(6,5,11,15) -175.2912 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -167.822 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -52.5372 -DE/DX = 0.0 ! ! D29 D(7,5,11,15) 69.6619 -DE/DX = 0.0 ! ! D30 D(2,8,10,14) -122.738 -DE/DX = 0.0 ! ! D31 D(2,8,10,15) -100.2463 -DE/DX = 0.0 ! ! D32 D(9,8,10,14) 79.8105 -DE/DX = 0.0 ! ! D33 D(9,8,10,15) 102.3022 -DE/DX = 0.0 ! ! D34 D(2,8,15,11) 51.8359 -DE/DX = 0.0 ! ! D35 D(2,8,15,14) 174.0355 -DE/DX = 0.0 ! ! D36 D(2,8,15,16) -70.6798 -DE/DX = 0.0 ! ! D37 D(9,8,15,11) 175.2862 -DE/DX = 0.0 ! ! D38 D(9,8,15,14) -62.5143 -DE/DX = 0.0 ! ! D39 D(9,8,15,16) 52.7704 -DE/DX = 0.0 ! ! D40 D(10,8,15,11) -69.6673 -DE/DX = 0.0 ! ! D41 D(10,8,15,14) 52.5323 -DE/DX = 0.0 ! ! D42 D(10,8,15,16) 167.817 -DE/DX = 0.0 ! ! D43 D(8,10,15,11) 116.9264 -DE/DX = 0.0 ! ! D44 D(8,10,15,16) -13.8088 -DE/DX = 0.0 ! ! D45 D(5,11,15,8) 0.003 -DE/DX = 0.0 ! ! D46 D(5,11,15,14) -102.3058 -DE/DX = 0.0 ! ! D47 D(5,11,15,16) 103.1792 -DE/DX = 0.0 ! ! D48 D(7,11,15,10) 0.0018 -DE/DX = 0.0 ! ! D49 D(7,11,15,14) -76.1605 -DE/DX = 0.0 ! ! D50 D(7,11,15,16) 129.3245 -DE/DX = 0.0 ! ! D51 D(12,11,15,8) -103.1748 -DE/DX = 0.0 ! ! D52 D(12,11,15,10) -129.3213 -DE/DX = 0.0 ! ! D53 D(12,11,15,14) 154.5164 -DE/DX = 0.0 ! ! D54 D(12,11,15,16) 0.0014 -DE/DX = 0.0 ! ! D55 D(13,11,15,8) 102.3102 -DE/DX = 0.0 ! ! D56 D(13,11,15,10) 76.1637 -DE/DX = 0.0 ! ! D57 D(13,11,15,14) 0.0015 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:40:58 2013.