Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65002/Gau-28488.inp -scrdir=/home/scan-user-1/run/65002/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28489. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2852300.cx1b/rwf ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19431 -0.99297 2.17384 C 0.44438 -0.12347 1.42064 C -0.19431 1.09035 0.78801 C -0.19431 1.09035 -0.78801 C 0.44438 -0.12347 -1.42064 C -0.19431 -0.99297 -2.17384 H 1.49717 -0.25211 1.24162 H 0.30494 -1.83469 2.61485 H -1.24506 -0.901 2.37945 H -1.21762 1.16713 1.13514 H 0.32599 1.97722 1.13585 H 0.32599 1.97722 -1.13585 H -1.21762 1.16713 -1.13514 H 1.49717 -0.25211 -1.24162 H -1.24506 -0.901 -2.37945 H 0.30494 -1.83469 -2.61485 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19431 1.09035 -0.78801 C 0.44438 -0.12347 -1.42064 C -0.19431 -0.99297 -2.17384 C -0.19431 -0.99297 2.17384 C 0.44438 -0.12347 1.42064 C -0.19431 1.09035 0.78801 H 1.49717 -0.25211 -1.24162 H 0.32599 1.97722 -1.13585 H -1.21762 1.16713 -1.13514 H -1.24506 -0.901 -2.37945 H 0.30494 -1.83469 -2.61485 H 0.30494 -1.83469 2.61485 H -1.24506 -0.901 2.37945 H 1.49717 -0.25211 1.24162 H -1.21762 1.16713 1.13514 H 0.32599 1.97722 1.13585 Iteration 1 RMS(Cart)= 0.13667119 RMS(Int)= 0.37868541 Iteration 2 RMS(Cart)= 0.07731122 RMS(Int)= 0.31158264 Iteration 3 RMS(Cart)= 0.06402787 RMS(Int)= 0.24965308 Iteration 4 RMS(Cart)= 0.07386572 RMS(Int)= 0.19381422 Iteration 5 RMS(Cart)= 0.07047833 RMS(Int)= 0.14199298 Iteration 6 RMS(Cart)= 0.06270148 RMS(Int)= 0.09636364 Iteration 7 RMS(Cart)= 0.05431636 RMS(Int)= 0.05817895 Iteration 8 RMS(Cart)= 0.04696040 RMS(Int)= 0.03052497 Iteration 9 RMS(Cart)= 0.02311260 RMS(Int)= 0.02507932 Iteration 10 RMS(Cart)= 0.00031531 RMS(Int)= 0.02507797 Iteration 11 RMS(Cart)= 0.00000366 RMS(Int)= 0.02507797 Iteration 12 RMS(Cart)= 0.00000012 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.02507797 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4865 2.6704 0.1840 0.1840 1.0000 2 8.2159 5.5971 -2.6188 -2.6188 1.0000 3 2.0285 2.0399 0.0114 0.0114 1.0000 4 2.0308 2.0390 0.0082 0.0082 5 2.8544 2.6704 -0.1840 -0.1840 1.0000 6 2.0326 2.0326 0.0000 0.0000 7 2.9782 5.5971 2.6188 2.6188 1.0000 8 2.0472 2.0390 -0.0082 -0.0082 9 2.0512 2.0399 -0.0114 -0.0114 1.0000 10 2.8544 2.6704 -0.1840 -0.1840 1.0000 11 2.0512 2.0399 -0.0114 -0.0114 1.0000 12 2.0472 2.0390 -0.0082 -0.0082 13 2.4865 2.6704 0.1840 0.1840 1.0000 14 2.0326 2.0326 0.0000 0.0000 15 2.0308 2.0390 0.0082 0.0082 16 2.0285 2.0399 0.0114 0.0114 1.0000 17 0.9613 1.4834 0.5208 0.5221 1.0024 18 2.1266 2.0564 -0.1152 -0.0702 0.6095 19 2.1266 2.0976 -0.1139 -0.0289 0.2541 20 1.9942 1.9341 -0.0486 -0.0600 1.2359 21 1.7633 1.8076 0.0668 0.0443 0.6624 22 2.0300 1.9836 -0.0814 -0.0464 0.5704 23 2.1719 2.1717 0.0000 -0.0002 24 2.0844 2.0557 -0.0289 -0.0288 0.9970 25 2.0267 2.0557 0.0289 0.0289 1.0030 26 2.0030 1.4834 -0.5208 -0.5196 0.9976 27 1.8988 2.0976 0.1139 0.1988 1.7459 28 1.8962 2.0564 0.1152 0.1602 1.3905 29 1.8970 1.8076 -0.0668 -0.0894 1.3376 30 1.8970 1.9341 0.0486 0.0371 0.7641 31 1.8673 1.9836 0.0814 0.1163 1.4296 32 2.0030 1.4834 -0.5208 -0.5196 0.9976 33 1.8970 1.9341 0.0486 0.0371 0.7641 34 1.8970 1.8076 -0.0668 -0.0894 1.3376 35 1.8962 2.0564 0.1152 0.1602 1.3905 36 1.8988 2.0976 0.1139 0.1988 1.7459 37 1.8673 1.9836 0.0814 0.1163 1.4296 38 2.1719 2.1717 0.0000 -0.0002 39 2.0267 2.0557 0.0289 0.0289 1.0030 40 2.0844 2.0557 -0.0289 -0.0288 0.9970 41 0.9613 1.4834 0.5208 0.5221 1.0024 42 1.7633 1.8076 0.0668 0.0443 0.6624 43 1.9942 1.9341 -0.0486 -0.0600 1.2359 44 2.1266 2.0976 -0.1139 -0.0289 0.2541 45 2.1266 2.0564 -0.1152 -0.0702 0.6095 46 2.0300 1.9836 -0.0814 -0.0464 0.5704 47 1.4297 1.7379 0.3029 0.3082 1.0176 48 -1.7323 -1.4240 0.3032 0.3083 1.0169 49 -3.1258 -2.6093 0.5026 0.5165 1.0277 50 -0.0046 0.5120 0.5029 0.5166 1.0273 51 0.0185 -0.0562 -0.0561 -0.0747 1.3322 52 3.1397 3.0651 -0.0558 -0.0746 1.3378 53 0.0000 0.0000 0.0000 0.0000 54 -2.1170 -2.0922 -0.0065 0.0249 55 1.9727 2.0577 0.0770 0.0850 1.1044 56 -1.9727 -2.0577 -0.0770 -0.0850 1.1044 57 2.1935 2.1333 -0.0835 -0.0602 0.7204 58 0.0000 0.0000 0.0000 0.0000 59 2.1170 2.0922 0.0065 -0.0249 60 0.0000 0.0000 0.0000 0.0000 61 -2.1935 -2.1333 0.0835 0.0602 0.7204 62 -2.0354 -1.7379 0.3029 0.2975 0.9824 63 0.0937 0.0562 -0.0561 -0.0374 0.6678 64 2.1207 2.6093 0.5026 0.4886 0.9723 65 1.1260 1.4240 0.3032 0.2980 0.9831 66 -3.0281 -3.0651 -0.0558 -0.0369 0.6622 67 -1.0011 -0.5120 0.5029 0.4891 0.9727 68 0.0000 0.0000 0.0000 0.0000 69 -2.1267 -2.0577 0.0770 0.0689 0.8956 70 2.1301 2.0922 -0.0065 -0.0379 71 -2.1301 -2.0922 0.0065 0.0379 72 2.0265 2.1333 0.0835 0.1068 1.2796 73 0.0000 0.0000 0.0000 0.0000 74 2.1267 2.0577 -0.0770 -0.0689 0.8956 75 0.0000 0.0000 0.0000 0.0000 76 -2.0265 -2.1333 -0.0835 -0.1068 1.2796 77 2.0354 1.7379 -0.3029 -0.2975 0.9824 78 -1.1260 -1.4240 -0.3032 -0.2980 0.9831 79 -2.1207 -2.6093 -0.5026 -0.4886 0.9723 80 1.0011 0.5120 -0.5029 -0.4891 0.9727 81 -0.0937 -0.0562 0.0561 0.0374 0.6678 82 3.0281 3.0651 0.0558 0.0369 0.6622 83 -1.4297 -1.7379 -0.3029 -0.3082 1.0176 84 -0.0185 0.0562 0.0561 0.0747 1.3322 85 3.1258 2.6093 -0.5026 -0.5165 1.0277 86 1.7323 1.4240 -0.3032 -0.3083 1.0169 87 -3.1397 -3.0651 0.0558 0.0746 1.3378 88 0.0046 -0.5120 -0.5029 -0.5166 1.0273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4131 1.3158 1.5105 estimate D2E/DX2 ! ! R2 R(1,6) 2.9618 4.3477 1.576 estimate D2E/DX2 ! ! R3 R(1,8) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,9) 1.079 1.0746 1.0833 estimate D2E/DX2 ! ! R5 R(2,3) 1.4131 1.5105 1.3158 estimate D2E/DX2 ! ! R6 R(2,7) 1.0756 1.0756 1.0756 estimate D2E/DX2 ! ! R7 R(3,4) 2.9618 1.576 4.3477 estimate D2E/DX2 ! ! R8 R(3,10) 1.079 1.0833 1.0746 estimate D2E/DX2 ! ! R9 R(3,11) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R10 R(4,5) 1.4131 1.5105 1.3158 estimate D2E/DX2 ! ! R11 R(4,12) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(4,13) 1.079 1.0833 1.0746 estimate D2E/DX2 ! ! R13 R(5,6) 1.4131 1.3158 1.5105 estimate D2E/DX2 ! ! R14 R(5,14) 1.0756 1.0756 1.0756 estimate D2E/DX2 ! ! R15 R(6,15) 1.079 1.0746 1.0833 estimate D2E/DX2 ! ! R16 R(6,16) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 84.9916 55.0797 114.7608 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.8213 121.8438 108.6435 estimate D2E/DX2 ! ! A3 A(2,1,9) 120.1855 121.8432 108.7942 estimate D2E/DX2 ! ! A4 A(6,1,8) 110.8175 114.2581 108.6902 estimate D2E/DX2 ! ! A5 A(6,1,9) 103.5674 101.0308 108.6896 estimate D2E/DX2 ! ! A6 A(8,1,9) 113.6539 116.3128 106.9892 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4299 124.4401 124.4401 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.7802 119.4289 116.1215 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.7802 116.1215 119.4289 estimate D2E/DX2 ! ! A10 A(2,3,4) 84.9916 114.7608 55.0797 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.1855 108.7942 121.8432 estimate D2E/DX2 ! ! A12 A(2,3,11) 117.8213 108.6435 121.8438 estimate D2E/DX2 ! ! A13 A(4,3,10) 103.5674 108.6896 101.0308 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.8175 108.6902 114.2581 estimate D2E/DX2 ! ! A15 A(10,3,11) 113.6539 106.9892 116.3128 estimate D2E/DX2 ! ! A16 A(3,4,5) 84.9916 114.7608 55.0797 estimate D2E/DX2 ! ! A17 A(3,4,12) 110.8175 108.6902 114.2581 estimate D2E/DX2 ! ! A18 A(3,4,13) 103.5674 108.6896 101.0308 estimate D2E/DX2 ! ! A19 A(5,4,12) 117.8213 108.6435 121.8438 estimate D2E/DX2 ! ! A20 A(5,4,13) 120.1855 108.7942 121.8432 estimate D2E/DX2 ! ! A21 A(12,4,13) 113.6539 106.9892 116.3128 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4299 124.4401 124.4401 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.7802 116.1215 119.4289 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.7802 119.4289 116.1215 estimate D2E/DX2 ! ! A25 A(1,6,5) 84.9916 55.0797 114.7608 estimate D2E/DX2 ! ! A26 A(1,6,15) 103.5674 101.0308 108.6896 estimate D2E/DX2 ! ! A27 A(1,6,16) 110.8175 114.2581 108.6902 estimate D2E/DX2 ! ! A28 A(5,6,15) 120.1855 121.8432 108.7942 estimate D2E/DX2 ! ! A29 A(5,6,16) 117.8213 121.8438 108.6435 estimate D2E/DX2 ! ! A30 A(15,6,16) 113.6539 116.3128 106.9892 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 99.574 81.9162 116.6209 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -81.5904 -99.2534 -64.5136 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -149.5016 -179.0951 -121.5053 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 29.334 -0.2647 57.3602 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -3.2204 1.0591 -5.3659 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 175.6152 179.8896 173.4996 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -119.8723 -121.2967 -122.0435 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 117.8984 113.0275 121.8485 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -117.8984 -113.0275 -121.8485 estimate D2E/DX2 ! ! D11 D(8,1,6,15) 122.2293 125.6759 116.1081 estimate D2E/DX2 ! ! D12 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 119.8723 121.2967 122.0435 estimate D2E/DX2 ! ! D14 D(9,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(9,1,6,16) -122.2293 -125.6759 -116.1081 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -99.574 -116.6209 -81.9162 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 3.2204 5.3659 -1.0591 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 149.5016 121.5053 179.0951 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 81.5904 64.5136 99.2534 estimate D2E/DX2 ! ! D20 D(7,2,3,10) -175.6152 -173.4996 -179.8896 estimate D2E/DX2 ! ! D21 D(7,2,3,11) -29.334 -57.3602 0.2647 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -117.8984 -121.8485 -113.0275 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 119.8723 122.0435 121.2967 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -119.8723 -122.0435 -121.2967 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 122.2293 116.1081 125.6759 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 117.8984 121.8485 113.0275 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) -122.2293 -116.1081 -125.6759 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 99.574 116.6209 81.9162 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -81.5904 -64.5136 -99.2534 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -149.5016 -121.5053 -179.0951 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 29.334 57.3602 -0.2647 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -3.2204 -5.3659 1.0591 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 175.6152 173.4996 179.8896 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.574 -81.9162 -116.6209 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 3.2204 -1.0591 5.3659 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 149.5016 179.0951 121.5053 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 81.5904 99.2534 64.5136 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -175.6152 -179.8896 -173.4996 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -29.334 0.2647 -57.3602 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261879 -1.225640 1.480921 2 6 0 0.435794 -0.002959 1.357554 3 6 0 -0.159611 1.272656 1.480921 4 6 0 -0.159611 1.272656 -1.480921 5 6 0 0.435794 -0.002959 -1.357554 6 6 0 -0.261879 -1.225640 -1.480921 7 1 0 1.494944 -0.046315 1.175143 8 1 0 0.278642 -2.077623 1.864549 9 1 0 -1.310735 -1.228621 1.734034 10 1 0 -1.204713 1.361353 1.734034 11 1 0 0.448737 2.077609 1.864549 12 1 0 0.448737 2.077609 -1.864549 13 1 0 -1.204713 1.361353 -1.734035 14 1 0 1.494944 -0.046315 -1.175142 15 1 0 -1.310735 -1.228621 -1.734034 16 1 0 0.278642 -2.077623 -1.864549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413123 0.000000 3 C 2.500388 1.413123 0.000000 4 C 3.876138 3.168381 2.961842 0.000000 5 C 3.168381 2.715108 3.168381 1.413123 0.000000 6 C 2.961842 3.168381 3.876138 2.500388 1.413123 7 H 2.137927 1.075617 2.137927 3.395866 2.745583 8 H 1.079448 2.141489 3.400530 4.754850 3.835476 9 H 1.078969 2.166644 2.765056 4.232896 3.756398 10 H 2.765056 2.166644 1.078969 3.381722 3.756398 11 H 3.400530 2.141489 1.079448 3.494311 3.835476 12 H 4.754850 3.835476 3.494311 1.079448 2.141489 13 H 4.232896 3.756398 3.381722 1.078969 2.166644 14 H 3.395866 2.745583 3.395866 2.137927 1.075617 15 H 3.381722 3.756398 4.232896 2.765056 2.166644 16 H 3.494311 3.835476 4.754850 3.400530 2.141489 6 7 8 9 10 6 C 0.000000 7 H 3.395866 0.000000 8 H 3.494311 2.465945 0.000000 9 H 3.381722 3.095486 1.806642 0.000000 10 H 4.232896 3.095486 3.747523 2.592143 0.000000 11 H 4.754850 2.465945 4.158712 3.747523 1.806642 12 H 3.400530 3.852963 5.585791 5.193910 4.024516 13 H 2.765056 4.211055 5.193910 4.329747 3.468069 14 H 2.137927 2.350285 3.852963 4.211055 4.211055 15 H 1.078969 4.211055 4.024516 3.468069 4.329747 16 H 1.079448 3.852963 3.729099 4.024516 5.193910 11 12 13 14 15 11 H 0.000000 12 H 3.729099 0.000000 13 H 4.024516 1.806642 0.000000 14 H 3.852963 2.465945 3.095486 0.000000 15 H 5.193910 3.747523 2.592143 3.095486 0.000000 16 H 5.585791 4.158712 3.747523 2.465945 1.806642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250194 1.480921 -0.201901 2 6 0 0.000000 1.357554 0.445179 3 6 0 1.250194 1.480921 -0.201901 4 6 0 1.250194 -1.480921 -0.201901 5 6 0 0.000000 -1.357554 0.445179 6 6 0 -1.250194 -1.480921 -0.201901 7 1 0 0.000000 1.175142 1.505216 8 1 0 -2.079356 1.864549 0.373015 9 1 0 -1.296071 1.734034 -1.249757 10 1 0 1.296071 1.734034 -1.249757 11 1 0 2.079356 1.864549 0.373015 12 1 0 2.079356 -1.864549 0.373015 13 1 0 1.296071 -1.734034 -1.249757 14 1 0 0.000000 -1.175142 1.505216 15 1 0 -1.296071 -1.734034 -1.249757 16 1 0 -2.079356 -1.864549 0.373015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3062426 2.5711785 1.8202255 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4046772416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.510327239 A.U. after 10 cycles Convg = 0.6610D-08 -V/T = 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17922 -11.17892 -11.17869 -11.17848 -11.17787 Alpha occ. eigenvalues -- -11.17685 -1.06110 -1.04173 -0.90957 -0.89556 Alpha occ. eigenvalues -- -0.76348 -0.74411 -0.64216 -0.63078 -0.59221 Alpha occ. eigenvalues -- -0.58413 -0.52629 -0.51874 -0.51240 -0.49362 Alpha occ. eigenvalues -- -0.44290 -0.32687 -0.22389 Alpha virt. eigenvalues -- 0.04250 0.16343 0.26570 0.27576 0.30409 Alpha virt. eigenvalues -- 0.32294 0.33154 0.33283 0.34980 0.36005 Alpha virt. eigenvalues -- 0.37446 0.38704 0.42631 0.51230 0.54838 Alpha virt. eigenvalues -- 0.57149 0.60136 0.84010 0.87241 0.94676 Alpha virt. eigenvalues -- 0.94760 0.98280 0.98622 0.99553 1.02294 Alpha virt. eigenvalues -- 1.04752 1.09261 1.11246 1.11561 1.14306 Alpha virt. eigenvalues -- 1.21433 1.23227 1.25490 1.26864 1.30823 Alpha virt. eigenvalues -- 1.35517 1.35677 1.36469 1.36660 1.38419 Alpha virt. eigenvalues -- 1.42645 1.44260 1.48647 1.57229 1.60779 Alpha virt. eigenvalues -- 1.75019 1.79758 1.87245 1.95799 2.07672 Alpha virt. eigenvalues -- 2.48614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258705 0.437637 -0.085753 -0.002732 -0.007479 0.058731 2 C 0.437637 5.258357 0.437637 -0.007479 -0.064019 -0.007479 3 C -0.085753 0.437637 5.258705 0.058731 -0.007479 -0.002732 4 C -0.002732 -0.007479 0.058731 5.258705 0.437637 -0.085753 5 C -0.007479 -0.064019 -0.007479 0.437637 5.258357 0.437637 6 C 0.058731 -0.007479 -0.002732 -0.085753 0.437637 5.258705 7 H -0.040242 0.398885 -0.040242 0.000171 -0.000110 0.000171 8 H 0.385367 -0.049021 0.002404 -0.000003 0.000019 0.000051 9 H 0.389740 -0.048639 0.000051 0.000030 0.000124 -0.000418 10 H 0.000051 -0.048639 0.389740 -0.000418 0.000124 0.000030 11 H 0.002404 -0.049021 0.385367 0.000051 0.000019 -0.000003 12 H -0.000003 0.000019 0.000051 0.385367 -0.049021 0.002404 13 H 0.000030 0.000124 -0.000418 0.389740 -0.048639 0.000051 14 H 0.000171 -0.000110 0.000171 -0.040242 0.398885 -0.040242 15 H -0.000418 0.000124 0.000030 0.000051 -0.048639 0.389740 16 H 0.000051 0.000019 -0.000003 0.002404 -0.049021 0.385367 7 8 9 10 11 12 1 C -0.040242 0.385367 0.389740 0.000051 0.002404 -0.000003 2 C 0.398885 -0.049021 -0.048639 -0.048639 -0.049021 0.000019 3 C -0.040242 0.002404 0.000051 0.389740 0.385367 0.000051 4 C 0.000171 -0.000003 0.000030 -0.000418 0.000051 0.385367 5 C -0.000110 0.000019 0.000124 0.000124 0.000019 -0.049021 6 C 0.000171 0.000051 -0.000418 0.000030 -0.000003 0.002404 7 H 0.458768 -0.001861 0.001980 0.001980 -0.001861 -0.000001 8 H -0.001861 0.482117 -0.028020 0.000005 -0.000071 0.000000 9 H 0.001980 -0.028020 0.477598 0.001644 0.000005 0.000000 10 H 0.001980 0.000005 0.001644 0.477598 -0.028020 -0.000005 11 H -0.001861 -0.000071 0.000005 -0.028020 0.482117 0.000003 12 H -0.000001 0.000000 0.000000 -0.000005 0.000003 0.482117 13 H 0.000005 0.000000 0.000001 0.000030 -0.000005 -0.028020 14 H 0.001216 -0.000001 0.000005 0.000005 -0.000001 -0.001861 15 H 0.000005 -0.000005 0.000030 0.000001 0.000000 0.000005 16 H -0.000001 0.000003 -0.000005 0.000000 0.000000 -0.000071 13 14 15 16 1 C 0.000030 0.000171 -0.000418 0.000051 2 C 0.000124 -0.000110 0.000124 0.000019 3 C -0.000418 0.000171 0.000030 -0.000003 4 C 0.389740 -0.040242 0.000051 0.002404 5 C -0.048639 0.398885 -0.048639 -0.049021 6 C 0.000051 -0.040242 0.389740 0.385367 7 H 0.000005 0.001216 0.000005 -0.000001 8 H 0.000000 -0.000001 -0.000005 0.000003 9 H 0.000001 0.000005 0.000030 -0.000005 10 H 0.000030 0.000005 0.000001 0.000000 11 H -0.000005 -0.000001 0.000000 0.000000 12 H -0.028020 -0.001861 0.000005 -0.000071 13 H 0.477598 0.001980 0.001644 0.000005 14 H 0.001980 0.458768 0.001980 -0.001861 15 H 0.001644 0.001980 0.477598 -0.028020 16 H 0.000005 -0.001861 -0.028020 0.482117 Mulliken atomic charges: 1 1 C -0.396259 2 C -0.258395 3 C -0.396259 4 C -0.396259 5 C -0.258395 6 C -0.396259 7 H 0.221137 8 H 0.209016 9 H 0.205873 10 H 0.205873 11 H 0.209016 12 H 0.209016 13 H 0.205873 14 H 0.221137 15 H 0.205873 16 H 0.209016 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018629 2 C -0.037258 3 C 0.018629 4 C 0.018629 5 C -0.037258 6 C 0.018629 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 725.7459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2671 Tot= 0.2671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9783 YY= -39.2005 ZZ= -36.0122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2480 YY= -1.4701 ZZ= 1.7181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4165 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.2746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.1811 YYYY= -607.3567 ZZZZ= -92.4971 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.1790 XXZZ= -71.4330 YYZZ= -102.7458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.114046772416D+02 E-N=-9.603781631312D+02 KE= 2.305073786257D+02 Symmetry A1 KE= 7.451406538037D+01 Symmetry A2 KE= 3.937465200746D+01 Symmetry B1 KE= 4.103704365871D+01 Symmetry B2 KE= 7.558161757918D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018674157 0.033631026 -0.002492538 2 6 -0.039380151 0.001612037 0.025644077 3 6 0.015862893 -0.035044810 -0.002492538 4 6 0.015862893 -0.035044810 0.002492539 5 6 -0.039380151 0.001612037 -0.025644077 6 6 0.018674156 0.033631026 0.002492538 7 1 -0.000772631 0.000031628 0.007131302 8 1 0.000492073 -0.002907856 -0.018419271 9 1 0.002316451 0.002808963 -0.006960077 10 1 0.002079114 -0.002988897 -0.006960076 11 1 0.000728096 0.002857907 -0.018419271 12 1 0.000728096 0.002857908 0.018419271 13 1 0.002079114 -0.002988897 0.006960077 14 1 -0.000772631 0.000031628 -0.007131302 15 1 0.002316451 0.002808963 0.006960077 16 1 0.000492073 -0.002907855 0.018419271 ------------------------------------------------------------------- Cartesian Forces: Max 0.039380151 RMS 0.015882072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041050000 RMS 0.010404849 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00590 0.01767 0.01888 0.01915 0.01916 Eigenvalues --- 0.03395 0.03466 0.03626 0.04662 0.05370 Eigenvalues --- 0.05434 0.05518 0.05523 0.06050 0.06974 Eigenvalues --- 0.07284 0.07777 0.07783 0.08157 0.08261 Eigenvalues --- 0.08362 0.10581 0.10763 0.12171 0.15994 Eigenvalues --- 0.15996 0.17216 0.21989 0.36060 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36119 0.36529 0.36529 0.40295 0.41770 Eigenvalues --- 0.43109 0.435131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D27 D15 D11 D30 1 0.22874 0.22874 0.22335 0.22335 0.22335 D26 D12 D29 D13 D8 1 0.22335 0.21796 0.21796 0.21202 0.21202 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04411 -0.04411 0.00000 0.03626 2 R2 -0.62622 0.62622 0.00000 0.01767 3 R3 0.00269 -0.00269 -0.00812 0.01888 4 R4 0.00194 -0.00194 -0.00358 0.01915 5 R5 -0.04411 0.04411 0.00000 0.01916 6 R6 0.00000 0.00000 0.00000 0.03395 7 R7 0.62622 -0.62622 -0.01025 0.03466 8 R8 -0.00194 0.00194 0.00000 0.00590 9 R9 -0.00269 0.00269 0.00000 0.04662 10 R10 -0.04411 0.04411 0.00000 0.05370 11 R11 -0.00269 0.00269 0.00000 0.05434 12 R12 -0.00194 0.00194 0.00000 0.05518 13 R13 0.04411 -0.04411 -0.01435 0.05523 14 R14 0.00000 0.00000 0.00000 0.06050 15 R15 0.00194 -0.00194 0.00000 0.06974 16 R16 0.00269 -0.00269 -0.00401 0.07284 17 A1 0.11915 -0.11915 0.00000 0.07777 18 A2 -0.02524 0.02524 0.00000 0.07783 19 A3 -0.02556 0.02556 0.01364 0.08157 20 A4 -0.00544 0.00544 0.00000 0.08261 21 A5 0.00917 -0.00917 0.00000 0.08362 22 A6 -0.01837 0.01837 0.00000 0.10581 23 A7 0.00000 0.00000 -0.00636 0.10763 24 A8 -0.00698 0.00698 0.00000 0.12171 25 A9 0.00698 -0.00698 0.00000 0.15994 26 A10 -0.11915 0.11915 0.00000 0.15996 27 A11 0.02556 -0.02556 0.00000 0.17216 28 A12 0.02524 -0.02524 0.00559 0.21989 29 A13 -0.00917 0.00917 0.00000 0.36060 30 A14 0.00544 -0.00544 -0.00050 0.36061 31 A15 0.01837 -0.01837 -0.00212 0.36061 32 A16 -0.11915 0.11915 -0.00336 0.36061 33 A17 0.00544 -0.00544 0.00000 0.36119 34 A18 -0.00917 0.00917 -0.00303 0.36119 35 A19 0.02524 -0.02524 -0.00228 0.36119 36 A20 0.02556 -0.02556 -0.00088 0.36119 37 A21 0.01837 -0.01837 -0.00131 0.36529 38 A22 0.00000 0.00000 -0.00048 0.36529 39 A23 0.00698 -0.00698 0.00000 0.40295 40 A24 -0.00698 0.00698 0.00000 0.41770 41 A25 0.11915 -0.11915 0.00000 0.43109 42 A26 0.00917 -0.00917 -0.04105 0.43513 43 A27 -0.00544 0.00544 0.000001000.00000 44 A28 -0.02556 0.02556 0.000001000.00000 45 A29 -0.02524 0.02524 0.000001000.00000 46 A30 -0.01837 0.01837 0.000001000.00000 47 D1 0.06191 -0.06191 0.000001000.00000 48 D2 0.06198 -0.06198 0.000001000.00000 49 D3 0.11633 -0.11633 0.000001000.00000 50 D4 0.11640 -0.11640 0.000001000.00000 51 D5 -0.01632 0.01632 0.000001000.00000 52 D6 -0.01625 0.01625 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00119 0.00119 0.000001000.00000 55 D9 0.01805 -0.01805 0.000001000.00000 56 D10 -0.01805 0.01805 0.000001000.00000 57 D11 -0.01924 0.01924 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00119 -0.00119 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01924 -0.01924 0.000001000.00000 62 D16 0.06191 -0.06191 0.000001000.00000 63 D17 -0.01632 0.01632 0.000001000.00000 64 D18 0.11633 -0.11633 0.000001000.00000 65 D19 0.06198 -0.06198 0.000001000.00000 66 D20 -0.01625 0.01625 0.000001000.00000 67 D21 0.11640 -0.11640 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01805 -0.01805 0.000001000.00000 70 D24 -0.00119 0.00119 0.000001000.00000 71 D25 0.00119 -0.00119 0.000001000.00000 72 D26 0.01924 -0.01924 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01805 0.01805 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01924 0.01924 0.000001000.00000 77 D31 -0.06191 0.06191 0.000001000.00000 78 D32 -0.06198 0.06198 0.000001000.00000 79 D33 -0.11633 0.11633 0.000001000.00000 80 D34 -0.11640 0.11640 0.000001000.00000 81 D35 0.01632 -0.01632 0.000001000.00000 82 D36 0.01625 -0.01625 0.000001000.00000 83 D37 -0.06191 0.06191 0.000001000.00000 84 D38 0.01632 -0.01632 0.000001000.00000 85 D39 -0.11633 0.11633 0.000001000.00000 86 D40 -0.06198 0.06198 0.000001000.00000 87 D41 0.01625 -0.01625 0.000001000.00000 88 D42 -0.11640 0.11640 0.000001000.00000 RFO step: Lambda0=3.625933807D-02 Lambda=-1.39700126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.05825468 RMS(Int)= 0.00132936 Iteration 2 RMS(Cart)= 0.00129849 RMS(Int)= 0.00062616 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00062616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062616 ClnCor: largest displacement from symmetrization is 2.92D-05 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67042 -0.04105 0.00000 -0.04401 -0.04401 2.62640 R2 5.59707 -0.01148 0.00000 -0.16839 -0.16839 5.42868 R3 2.03986 -0.00400 0.00000 -0.00515 -0.00515 2.03471 R4 2.03896 -0.00389 0.00000 -0.00500 -0.00500 2.03396 R5 2.67042 -0.04105 0.00000 -0.04402 -0.04401 2.62640 R6 2.03262 -0.00197 0.00000 -0.00250 -0.00250 2.03012 R7 5.59707 -0.01148 0.00000 -0.16833 -0.16839 5.42868 R8 2.03896 -0.00389 0.00000 -0.00500 -0.00500 2.03396 R9 2.03986 -0.00400 0.00000 -0.00515 -0.00515 2.03471 R10 2.67042 -0.04105 0.00000 -0.04402 -0.04401 2.62640 R11 2.03986 -0.00400 0.00000 -0.00515 -0.00515 2.03471 R12 2.03896 -0.00389 0.00000 -0.00500 -0.00500 2.03396 R13 2.67042 -0.04105 0.00000 -0.04401 -0.04401 2.62640 R14 2.03262 -0.00197 0.00000 -0.00250 -0.00250 2.03012 R15 2.03896 -0.00389 0.00000 -0.00500 -0.00500 2.03396 R16 2.03986 -0.00400 0.00000 -0.00515 -0.00515 2.03471 A1 1.48338 0.00453 0.00000 0.03168 0.03182 1.51520 A2 2.05637 0.00280 0.00000 0.01999 0.02046 2.07683 A3 2.09763 -0.00211 0.00000 -0.00407 -0.00397 2.09366 A4 1.93413 -0.00840 0.00000 -0.05611 -0.05650 1.87763 A5 1.80759 -0.00731 0.00000 -0.03489 -0.03531 1.77229 A6 1.98364 0.00532 0.00000 0.01746 0.01531 1.99894 A7 2.17171 0.00508 0.00000 0.00489 0.00474 2.17645 A8 2.05565 -0.00249 0.00000 -0.00213 -0.00235 2.05330 A9 2.05565 -0.00249 0.00000 -0.00213 -0.00235 2.05330 A10 1.48338 0.00453 0.00000 0.03167 0.03182 1.51520 A11 2.09763 -0.00211 0.00000 -0.00407 -0.00397 2.09366 A12 2.05637 0.00280 0.00000 0.01999 0.02046 2.07683 A13 1.80759 -0.00731 0.00000 -0.03489 -0.03531 1.77229 A14 1.93413 -0.00840 0.00000 -0.05611 -0.05650 1.87763 A15 1.98364 0.00532 0.00000 0.01747 0.01531 1.99894 A16 1.48338 0.00453 0.00000 0.03167 0.03182 1.51520 A17 1.93413 -0.00840 0.00000 -0.05611 -0.05650 1.87763 A18 1.80759 -0.00731 0.00000 -0.03489 -0.03531 1.77229 A19 2.05637 0.00280 0.00000 0.01999 0.02046 2.07683 A20 2.09763 -0.00211 0.00000 -0.00407 -0.00397 2.09366 A21 1.98364 0.00532 0.00000 0.01747 0.01531 1.99894 A22 2.17171 0.00508 0.00000 0.00489 0.00474 2.17645 A23 2.05565 -0.00249 0.00000 -0.00213 -0.00235 2.05330 A24 2.05565 -0.00249 0.00000 -0.00213 -0.00235 2.05330 A25 1.48338 0.00453 0.00000 0.03168 0.03182 1.51520 A26 1.80759 -0.00731 0.00000 -0.03489 -0.03531 1.77229 A27 1.93413 -0.00840 0.00000 -0.05611 -0.05650 1.87763 A28 2.09763 -0.00211 0.00000 -0.00407 -0.00397 2.09366 A29 2.05637 0.00280 0.00000 0.01999 0.02046 2.07683 A30 1.98364 0.00532 0.00000 0.01746 0.01531 1.99894 D1 1.73789 -0.00774 0.00000 -0.06044 -0.06067 1.67723 D2 -1.42402 -0.00176 0.00000 -0.02254 -0.02268 -1.44670 D3 -2.60929 -0.01457 0.00000 -0.10518 -0.10539 -2.71469 D4 0.51198 -0.00860 0.00000 -0.06728 -0.06740 0.44457 D5 -0.05621 -0.00179 0.00000 -0.03815 -0.03798 -0.09418 D6 3.06506 0.00418 0.00000 -0.00025 0.00001 3.06508 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09217 0.00142 0.00000 -0.00172 -0.00118 -2.09335 D9 2.05772 0.00389 0.00000 0.02791 0.02702 2.08474 D10 -2.05772 -0.00389 0.00000 -0.02791 -0.02702 -2.08474 D11 2.13330 -0.00247 0.00000 -0.02964 -0.02821 2.10510 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09217 -0.00142 0.00000 0.00172 0.00118 2.09335 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.13330 0.00247 0.00000 0.02964 0.02821 -2.10510 D16 -1.73789 0.00774 0.00000 0.06044 0.06067 -1.67723 D17 0.05621 0.00179 0.00000 0.03815 0.03798 0.09418 D18 2.60929 0.01457 0.00000 0.10519 0.10539 2.71469 D19 1.42402 0.00176 0.00000 0.02254 0.02268 1.44670 D20 -3.06506 -0.00418 0.00000 0.00025 -0.00001 -3.06508 D21 -0.51198 0.00860 0.00000 0.06729 0.06740 -0.44457 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05772 -0.00389 0.00000 -0.02791 -0.02702 -2.08474 D24 2.09217 -0.00142 0.00000 0.00172 0.00118 2.09335 D25 -2.09217 0.00142 0.00000 -0.00172 -0.00118 -2.09335 D26 2.13330 -0.00247 0.00000 -0.02963 -0.02821 2.10510 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05772 0.00389 0.00000 0.02791 0.02702 2.08474 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13330 0.00247 0.00000 0.02963 0.02821 -2.10510 D31 1.73789 -0.00774 0.00000 -0.06044 -0.06067 1.67723 D32 -1.42402 -0.00176 0.00000 -0.02254 -0.02268 -1.44670 D33 -2.60929 -0.01457 0.00000 -0.10519 -0.10539 -2.71469 D34 0.51198 -0.00860 0.00000 -0.06729 -0.06740 0.44457 D35 -0.05621 -0.00179 0.00000 -0.03815 -0.03798 -0.09418 D36 3.06506 0.00418 0.00000 -0.00025 0.00001 3.06508 D37 -1.73789 0.00774 0.00000 0.06044 0.06067 -1.67723 D38 0.05621 0.00179 0.00000 0.03815 0.03798 0.09418 D39 2.60929 0.01457 0.00000 0.10518 0.10539 2.71469 D40 1.42402 0.00176 0.00000 0.02254 0.02268 1.44670 D41 -3.06506 -0.00418 0.00000 0.00025 -0.00001 -3.06508 D42 -0.51198 0.00860 0.00000 0.06728 0.06740 -0.44457 Item Value Threshold Converged? Maximum Force 0.041050 0.000450 NO RMS Force 0.010405 0.000300 NO Maximum Displacement 0.194571 0.001800 NO RMS Displacement 0.058544 0.001200 NO Predicted change in Energy=-2.166729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254839 -1.206837 1.436368 2 6 0 0.435304 -0.002939 1.359139 3 6 0 -0.154131 1.253340 1.436368 4 6 0 -0.154131 1.253340 -1.436368 5 6 0 0.435304 -0.002939 -1.359139 6 6 0 -0.254839 -1.206837 -1.436368 7 1 0 1.498832 -0.046474 1.213827 8 1 0 0.269653 -2.089149 1.761587 9 1 0 -1.309387 -1.208977 1.651772 10 1 0 -1.204976 1.341664 1.651772 11 1 0 0.440721 2.089831 1.761587 12 1 0 0.440721 2.089831 -1.761587 13 1 0 -1.204976 1.341664 -1.651772 14 1 0 1.498832 -0.046474 -1.213827 15 1 0 -1.309387 -1.208977 -1.651772 16 1 0 0.269653 -2.089149 -1.761587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389832 0.000000 3 C 2.462237 1.389832 0.000000 4 C 3.783546 3.120982 2.872735 0.000000 5 C 3.120982 2.718279 3.120982 1.389832 0.000000 6 C 2.872735 3.120982 3.783546 2.462237 1.389832 7 H 2.114552 1.074292 2.114552 3.383096 2.784447 8 H 1.076724 2.131121 3.384907 4.645292 3.757479 9 H 1.076325 2.141053 2.728373 4.115122 3.682942 10 H 2.728373 2.141053 1.076325 3.263232 3.682942 11 H 3.384907 2.131121 1.076724 3.358642 3.757479 12 H 4.645292 3.757479 3.358642 1.076724 2.131121 13 H 4.115122 3.682942 3.263232 1.076325 2.141053 14 H 3.383096 2.784447 3.383096 2.114552 1.074292 15 H 3.263232 3.682942 4.115122 2.728373 2.141053 16 H 3.358642 3.757479 4.645292 3.384907 2.131121 6 7 8 9 10 6 C 0.000000 7 H 3.383096 0.000000 8 H 3.358642 2.446107 0.000000 9 H 3.263232 3.070717 1.811113 0.000000 10 H 4.115122 3.070717 3.735916 2.552777 0.000000 11 H 4.645292 2.446107 4.182480 3.735916 1.811113 12 H 3.384907 3.812674 5.468628 5.059252 3.862524 13 H 2.728373 4.177220 5.059252 4.174934 3.303544 14 H 2.114552 2.427654 3.812674 4.177220 4.177220 15 H 1.076325 4.177220 3.862524 3.303544 4.174934 16 H 1.076724 3.812674 3.523173 3.862524 5.059252 11 12 13 14 15 11 H 0.000000 12 H 3.523173 0.000000 13 H 3.862524 1.811113 0.000000 14 H 3.812674 2.446107 3.070717 0.000000 15 H 5.059252 3.735916 2.552777 3.070717 0.000000 16 H 5.468628 4.182480 3.735916 2.446107 1.811113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231119 1.436368 -0.198253 2 6 0 0.000000 1.359139 0.442072 3 6 0 1.231119 1.436368 -0.198253 4 6 0 1.231119 -1.436368 -0.198253 5 6 0 0.000000 -1.359139 0.442072 6 6 0 -1.231119 -1.436368 -0.198253 7 1 0 0.000000 1.213827 1.506491 8 1 0 -2.091240 1.761587 0.361888 9 1 0 -1.276389 1.651772 -1.251831 10 1 0 1.276389 1.651772 -1.251831 11 1 0 2.091240 1.761587 0.361888 12 1 0 2.091240 -1.761587 0.361888 13 1 0 1.276389 -1.651772 -1.251831 14 1 0 0.000000 -1.213827 1.506491 15 1 0 -1.276389 -1.651772 -1.251831 16 1 0 -2.091240 -1.761587 0.361888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3968107 2.6905165 1.8942734 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4973969290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.534354350 A.U. after 10 cycles Convg = 0.6324D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009539360 0.016849046 -0.004838672 2 6 -0.021047368 0.000861580 0.019185672 3 6 0.008130310 -0.017572358 -0.004838671 4 6 0.008130310 -0.017572358 0.004838672 5 6 -0.021047367 0.000861579 -0.019185672 6 6 0.009539360 0.016849046 0.004838671 7 1 0.000773574 -0.000031666 0.005767453 8 1 0.000469005 -0.002003783 -0.014930274 9 1 0.000803033 0.001217025 -0.005422735 10 1 0.000700874 -0.001278588 -0.005422735 11 1 0.000631212 0.001958745 -0.014930274 12 1 0.000631212 0.001958745 0.014930274 13 1 0.000700874 -0.001278588 0.005422735 14 1 0.000773574 -0.000031667 -0.005767453 15 1 0.000803033 0.001217026 0.005422735 16 1 0.000469004 -0.002003782 0.014930274 ------------------------------------------------------------------- Cartesian Forces: Max 0.021047368 RMS 0.009486070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019975304 RMS 0.006407336 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00227 0.00582 0.01804 0.01916 0.01964 Eigenvalues --- 0.03095 0.03373 0.03625 0.04745 0.04921 Eigenvalues --- 0.05554 0.05573 0.05795 0.06088 0.07094 Eigenvalues --- 0.07256 0.07663 0.07895 0.08008 0.08164 Eigenvalues --- 0.08238 0.10356 0.10608 0.12297 0.15995 Eigenvalues --- 0.15997 0.17359 0.21980 0.36051 0.36060 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36123 0.36528 0.36529 0.40189 0.41731 Eigenvalues --- 0.43160 0.438661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D18 D33 1 0.61244 0.61244 -0.15170 -0.15170 0.15170 D3 D37 D16 D31 D1 1 0.15170 -0.10132 -0.10132 0.10132 0.10132 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04381 -0.04381 0.00000 0.03625 2 R2 -0.62500 0.62500 0.00000 0.00582 3 R3 0.00269 -0.00269 0.00000 0.01804 4 R4 0.00194 -0.00194 0.00000 0.01916 5 R5 -0.04381 0.04381 -0.00167 0.01964 6 R6 0.00000 0.00000 0.00740 0.03095 7 R7 0.62500 -0.62500 0.00000 0.03373 8 R8 -0.00194 0.00194 -0.01673 0.00227 9 R9 -0.00269 0.00269 0.00000 0.04745 10 R10 -0.04381 0.04381 0.00874 0.04921 11 R11 -0.00269 0.00269 0.00000 0.05554 12 R12 -0.00194 0.00194 0.00000 0.05573 13 R13 0.04381 -0.04381 0.00000 0.05795 14 R14 0.00000 0.00000 0.00000 0.06088 15 R15 0.00194 -0.00194 0.00000 0.07094 16 R16 0.00269 -0.00269 -0.00189 0.07256 17 A1 0.12010 -0.12010 0.00000 0.07663 18 A2 -0.02121 0.02121 0.00000 0.07895 19 A3 -0.02311 0.02311 0.00634 0.08008 20 A4 -0.00840 0.00840 0.00000 0.08164 21 A5 0.00959 -0.00959 0.00000 0.08238 22 A6 -0.01683 0.01683 0.00000 0.10356 23 A7 0.00000 0.00000 -0.00290 0.10608 24 A8 -0.00670 0.00670 0.00000 0.12297 25 A9 0.00670 -0.00670 0.00000 0.15995 26 A10 -0.12010 0.12010 0.00000 0.15997 27 A11 0.02311 -0.02311 0.00000 0.17359 28 A12 0.02121 -0.02121 0.00347 0.21980 29 A13 -0.00959 0.00959 -0.00249 0.36051 30 A14 0.00840 -0.00840 0.00000 0.36060 31 A15 0.01683 -0.01683 0.00000 0.36061 32 A16 -0.12010 0.12010 0.00000 0.36061 33 A17 0.00840 -0.00840 0.00000 0.36119 34 A18 -0.00959 0.00959 0.00000 0.36119 35 A19 0.02121 -0.02121 0.00000 0.36119 36 A20 0.02311 -0.02311 -0.00181 0.36123 37 A21 0.01683 -0.01683 -0.00015 0.36528 38 A22 0.00000 0.00000 0.00000 0.36529 39 A23 0.00670 -0.00670 0.00000 0.40189 40 A24 -0.00670 0.00670 0.00000 0.41731 41 A25 0.12010 -0.12010 0.00000 0.43160 42 A26 0.00959 -0.00959 -0.02039 0.43866 43 A27 -0.00840 0.00840 0.000001000.00000 44 A28 -0.02311 0.02311 0.000001000.00000 45 A29 -0.02121 0.02121 0.000001000.00000 46 A30 -0.01683 0.01683 0.000001000.00000 47 D1 0.06256 -0.06256 0.000001000.00000 48 D2 0.06250 -0.06250 0.000001000.00000 49 D3 0.11815 -0.11815 0.000001000.00000 50 D4 0.11809 -0.11809 0.000001000.00000 51 D5 -0.01641 0.01641 0.000001000.00000 52 D6 -0.01647 0.01647 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00136 0.00136 0.000001000.00000 55 D9 0.01657 -0.01657 0.000001000.00000 56 D10 -0.01657 0.01657 0.000001000.00000 57 D11 -0.01793 0.01793 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00136 -0.00136 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01793 -0.01793 0.000001000.00000 62 D16 0.06256 -0.06256 0.000001000.00000 63 D17 -0.01641 0.01641 0.000001000.00000 64 D18 0.11815 -0.11815 0.000001000.00000 65 D19 0.06250 -0.06250 0.000001000.00000 66 D20 -0.01647 0.01647 0.000001000.00000 67 D21 0.11809 -0.11809 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01657 -0.01657 0.000001000.00000 70 D24 -0.00136 0.00136 0.000001000.00000 71 D25 0.00136 -0.00136 0.000001000.00000 72 D26 0.01793 -0.01793 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01657 0.01657 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01793 0.01793 0.000001000.00000 77 D31 -0.06256 0.06256 0.000001000.00000 78 D32 -0.06250 0.06250 0.000001000.00000 79 D33 -0.11815 0.11815 0.000001000.00000 80 D34 -0.11809 0.11809 0.000001000.00000 81 D35 0.01641 -0.01641 0.000001000.00000 82 D36 0.01647 -0.01647 0.000001000.00000 83 D37 -0.06256 0.06256 0.000001000.00000 84 D38 0.01641 -0.01641 0.000001000.00000 85 D39 -0.11815 0.11815 0.000001000.00000 86 D40 -0.06250 0.06250 0.000001000.00000 87 D41 0.01647 -0.01647 0.000001000.00000 88 D42 -0.11809 0.11809 0.000001000.00000 RFO step: Lambda0=3.625407003D-02 Lambda=-1.77955309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05631551 RMS(Int)= 0.00080180 Iteration 2 RMS(Cart)= 0.00082408 RMS(Int)= 0.00042998 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00042998 ClnCor: largest displacement from symmetrization is 3.44D-06 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62640 -0.01998 0.00000 -0.00619 -0.00619 2.62021 R2 5.42868 -0.01272 0.00000 -0.19252 -0.19252 5.23616 R3 2.03471 -0.00264 0.00000 -0.00270 -0.00270 2.03201 R4 2.03396 -0.00187 0.00000 -0.00062 -0.00062 2.03334 R5 2.62640 -0.01998 0.00000 -0.00619 -0.00619 2.62021 R6 2.03012 -0.00001 0.00000 0.00237 0.00237 2.03249 R7 5.42868 -0.01272 0.00000 -0.19253 -0.19252 5.23616 R8 2.03396 -0.00187 0.00000 -0.00062 -0.00062 2.03334 R9 2.03471 -0.00264 0.00000 -0.00270 -0.00270 2.03201 R10 2.62640 -0.01998 0.00000 -0.00619 -0.00619 2.62021 R11 2.03471 -0.00264 0.00000 -0.00270 -0.00270 2.03201 R12 2.03396 -0.00187 0.00000 -0.00062 -0.00062 2.03334 R13 2.62640 -0.01998 0.00000 -0.00619 -0.00619 2.62021 R14 2.03012 -0.00001 0.00000 0.00237 0.00237 2.03249 R15 2.03396 -0.00187 0.00000 -0.00062 -0.00062 2.03334 R16 2.03471 -0.00264 0.00000 -0.00270 -0.00270 2.03201 A1 1.51520 0.00393 0.00000 0.02674 0.02681 1.54201 A2 2.07683 0.00196 0.00000 0.01067 0.01087 2.08770 A3 2.09366 -0.00089 0.00000 0.00489 0.00499 2.09865 A4 1.87763 -0.00666 0.00000 -0.04128 -0.04151 1.83613 A5 1.77229 -0.00666 0.00000 -0.03381 -0.03410 1.73819 A6 1.99894 0.00350 0.00000 0.00886 0.00735 2.00630 A7 2.17645 0.00360 0.00000 0.00197 0.00181 2.17826 A8 2.05330 -0.00184 0.00000 -0.00124 -0.00142 2.05189 A9 2.05330 -0.00184 0.00000 -0.00124 -0.00142 2.05189 A10 1.51520 0.00393 0.00000 0.02674 0.02681 1.54201 A11 2.09366 -0.00089 0.00000 0.00489 0.00499 2.09865 A12 2.07683 0.00196 0.00000 0.01067 0.01087 2.08770 A13 1.77229 -0.00666 0.00000 -0.03381 -0.03410 1.73819 A14 1.87763 -0.00666 0.00000 -0.04128 -0.04151 1.83613 A15 1.99894 0.00350 0.00000 0.00886 0.00735 2.00630 A16 1.51520 0.00393 0.00000 0.02674 0.02681 1.54201 A17 1.87763 -0.00666 0.00000 -0.04128 -0.04151 1.83613 A18 1.77229 -0.00666 0.00000 -0.03381 -0.03410 1.73819 A19 2.07683 0.00196 0.00000 0.01067 0.01087 2.08770 A20 2.09366 -0.00089 0.00000 0.00489 0.00499 2.09865 A21 1.99894 0.00350 0.00000 0.00886 0.00735 2.00630 A22 2.17645 0.00360 0.00000 0.00197 0.00181 2.17826 A23 2.05330 -0.00184 0.00000 -0.00124 -0.00142 2.05189 A24 2.05330 -0.00184 0.00000 -0.00124 -0.00142 2.05189 A25 1.51520 0.00393 0.00000 0.02674 0.02681 1.54201 A26 1.77229 -0.00666 0.00000 -0.03381 -0.03410 1.73819 A27 1.87763 -0.00666 0.00000 -0.04128 -0.04151 1.83613 A28 2.09366 -0.00089 0.00000 0.00489 0.00499 2.09865 A29 2.07683 0.00196 0.00000 0.01067 0.01087 2.08770 A30 1.99894 0.00350 0.00000 0.00886 0.00735 2.00630 D1 1.67723 -0.00710 0.00000 -0.05123 -0.05132 1.62591 D2 -1.44670 -0.00185 0.00000 -0.01601 -0.01606 -1.46276 D3 -2.71469 -0.01229 0.00000 -0.08226 -0.08238 -2.79706 D4 0.44457 -0.00704 0.00000 -0.04703 -0.04711 0.39746 D5 -0.09418 -0.00161 0.00000 -0.02787 -0.02778 -0.12196 D6 3.06508 0.00364 0.00000 0.00735 0.00748 3.07256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09335 0.00047 0.00000 -0.00864 -0.00818 -2.10153 D9 2.08474 0.00260 0.00000 0.01541 0.01486 2.09960 D10 -2.08474 -0.00260 0.00000 -0.01541 -0.01486 -2.09960 D11 2.10510 -0.00213 0.00000 -0.02405 -0.02304 2.08205 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09335 -0.00047 0.00000 0.00864 0.00818 2.10153 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10510 0.00213 0.00000 0.02405 0.02304 -2.08205 D16 -1.67723 0.00710 0.00000 0.05123 0.05132 -1.62591 D17 0.09418 0.00161 0.00000 0.02787 0.02778 0.12196 D18 2.71469 0.01229 0.00000 0.08226 0.08238 2.79706 D19 1.44670 0.00185 0.00000 0.01600 0.01606 1.46276 D20 -3.06508 -0.00364 0.00000 -0.00735 -0.00748 -3.07256 D21 -0.44457 0.00704 0.00000 0.04703 0.04711 -0.39746 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08474 -0.00260 0.00000 -0.01541 -0.01486 -2.09960 D24 2.09335 -0.00047 0.00000 0.00864 0.00818 2.10153 D25 -2.09335 0.00047 0.00000 -0.00864 -0.00818 -2.10153 D26 2.10510 -0.00213 0.00000 -0.02405 -0.02304 2.08205 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08474 0.00260 0.00000 0.01541 0.01486 2.09960 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.10510 0.00213 0.00000 0.02405 0.02304 -2.08205 D31 1.67723 -0.00710 0.00000 -0.05123 -0.05132 1.62591 D32 -1.44670 -0.00185 0.00000 -0.01600 -0.01606 -1.46276 D33 -2.71469 -0.01229 0.00000 -0.08226 -0.08238 -2.79706 D34 0.44457 -0.00704 0.00000 -0.04703 -0.04711 0.39746 D35 -0.09418 -0.00161 0.00000 -0.02787 -0.02778 -0.12196 D36 3.06508 0.00364 0.00000 0.00735 0.00748 3.07256 D37 -1.67723 0.00710 0.00000 0.05123 0.05132 -1.62591 D38 0.09418 0.00161 0.00000 0.02787 0.02778 0.12196 D39 2.71469 0.01229 0.00000 0.08226 0.08238 2.79706 D40 1.44670 0.00185 0.00000 0.01601 0.01606 1.46276 D41 -3.06508 -0.00364 0.00000 -0.00735 -0.00748 -3.07256 D42 -0.44457 0.00704 0.00000 0.04703 0.04711 -0.39746 Item Value Threshold Converged? Maximum Force 0.019975 0.000450 NO RMS Force 0.006407 0.000300 NO Maximum Displacement 0.177985 0.001800 NO RMS Displacement 0.056442 0.001200 NO Predicted change in Energy=-1.519589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252023 -1.204632 1.385428 2 6 0 0.438792 -0.003081 1.345521 3 6 0 -0.151505 1.250912 1.385428 4 6 0 -0.151505 1.250912 -1.385428 5 6 0 0.438792 -0.003081 -1.345521 6 6 0 -0.252023 -1.204632 -1.385428 7 1 0 1.507052 -0.046811 1.228426 8 1 0 0.263753 -2.105033 1.667401 9 1 0 -1.312937 -1.214122 1.564698 10 1 0 -1.208094 1.347083 1.564698 11 1 0 0.436139 2.106144 1.667401 12 1 0 0.436139 2.106144 -1.667401 13 1 0 -1.208094 1.347083 -1.564698 14 1 0 1.507052 -0.046811 -1.228426 15 1 0 -1.312937 -1.214123 -1.564698 16 1 0 0.263753 -2.105033 -1.667401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386558 0.000000 3 C 2.457601 1.386558 0.000000 4 C 3.703707 3.062521 2.770856 0.000000 5 C 3.062521 2.691042 3.062521 1.386558 0.000000 6 C 2.770856 3.062521 3.703707 2.457601 1.386558 7 H 2.111763 1.075547 2.111763 3.356655 2.787166 8 H 1.075293 2.133646 3.393275 4.555718 3.677844 9 H 1.075995 2.140845 2.730835 4.016038 3.606182 10 H 2.730835 2.140845 1.075995 3.135103 3.606182 11 H 3.393275 2.133646 1.075293 3.224362 3.677844 12 H 4.555718 3.677844 3.224362 1.075293 2.133646 13 H 4.016038 3.606182 3.135103 1.075995 2.140845 14 H 3.356655 2.787166 3.356655 2.111763 1.075547 15 H 3.135103 3.606182 4.016038 2.730835 2.140845 16 H 3.224362 3.677844 4.555718 3.393275 2.133646 6 7 8 9 10 6 C 0.000000 7 H 3.356655 0.000000 8 H 3.224362 2.444334 0.000000 9 H 3.135103 3.070510 1.813897 0.000000 10 H 4.016038 3.070510 3.754195 2.563351 0.000000 11 H 4.555718 2.444334 4.214703 3.754195 1.813897 12 H 3.393275 3.764025 5.374442 4.952767 3.704880 13 H 2.730835 4.137209 4.952767 4.045230 3.129396 14 H 2.111763 2.456853 3.764025 4.137209 4.137209 15 H 1.075995 4.137209 3.704880 3.129396 4.045230 16 H 1.075293 3.764025 3.334802 3.704880 4.952767 11 12 13 14 15 11 H 0.000000 12 H 3.334802 0.000000 13 H 3.704880 1.813897 0.000000 14 H 3.764025 2.444334 3.070510 0.000000 15 H 4.952767 3.754195 2.563351 3.070510 0.000000 16 H 5.374442 4.214703 3.754195 2.444334 1.813897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228800 1.385428 -0.197473 2 6 0 0.000000 1.345521 0.443620 3 6 0 1.228800 1.385428 -0.197473 4 6 0 1.228800 -1.385428 -0.197473 5 6 0 0.000000 -1.345521 0.443620 6 6 0 -1.228800 -1.385428 -0.197473 7 1 0 0.000000 1.228426 1.512774 8 1 0 -2.107352 1.667401 0.354699 9 1 0 -1.281675 1.564698 -1.257111 10 1 0 1.281675 1.564698 -1.257111 11 1 0 2.107352 1.667401 0.354699 12 1 0 2.107352 -1.667401 0.354699 13 1 0 1.281675 -1.564698 -1.257111 14 1 0 0.000000 -1.228426 1.512774 15 1 0 -1.281675 -1.564698 -1.257111 16 1 0 -2.107352 -1.667401 0.354699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913873 2.8426748 1.9687241 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5991715446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.549275937 A.U. after 10 cycles Convg = 0.3965D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007823606 0.014191761 -0.008352927 2 6 -0.018032202 0.000738153 0.019704512 3 6 0.006637486 -0.014783730 -0.008352927 4 6 0.006637486 -0.014783730 0.008352927 5 6 -0.018032202 0.000738153 -0.019704512 6 6 0.007823606 0.014191761 0.008352927 7 1 -0.000144488 0.000005915 0.005337415 8 1 0.000784906 -0.001043672 -0.012112729 9 1 0.001089854 0.001381931 -0.004181515 10 1 0.000973257 -0.001466385 -0.004181515 11 1 0.000867583 0.000976026 -0.012112729 12 1 0.000867582 0.000976027 0.012112729 13 1 0.000973257 -0.001466385 0.004181515 14 1 -0.000144488 0.000005915 -0.005337415 15 1 0.001089854 0.001381931 0.004181515 16 1 0.000784905 -0.001043672 0.012112729 ------------------------------------------------------------------- Cartesian Forces: Max 0.019704512 RMS 0.008527570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017783613 RMS 0.005702798 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00507 0.00588 0.01815 0.01920 0.01965 Eigenvalues --- 0.03048 0.03365 0.03602 0.04788 0.05248 Eigenvalues --- 0.05576 0.05631 0.05966 0.06171 0.07234 Eigenvalues --- 0.07301 0.07620 0.07922 0.08014 0.08099 Eigenvalues --- 0.08212 0.10130 0.10727 0.12486 0.15975 Eigenvalues --- 0.15977 0.17532 0.22027 0.36053 0.36060 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36125 0.36529 0.36539 0.40037 0.41667 Eigenvalues --- 0.43190 0.439201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D33 D18 1 0.57161 0.57161 0.16174 0.16174 -0.16174 D39 D1 D31 D16 D37 1 -0.16174 0.15572 0.15572 -0.15572 -0.15572 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04365 -0.04365 0.00000 0.03602 2 R2 -0.62504 0.62504 0.00000 0.00588 3 R3 0.00269 -0.00269 0.00000 0.01815 4 R4 0.00194 -0.00194 0.00000 0.01920 5 R5 -0.04365 0.04365 -0.00162 0.01965 6 R6 0.00000 0.00000 0.00475 0.03048 7 R7 0.62504 -0.62504 0.00000 0.03365 8 R8 -0.00194 0.00194 -0.01611 0.00507 9 R9 -0.00269 0.00269 0.00000 0.04788 10 R10 -0.04365 0.04365 0.00881 0.05248 11 R11 -0.00269 0.00269 0.00000 0.05576 12 R12 -0.00194 0.00194 0.00000 0.05631 13 R13 0.04365 -0.04365 0.00000 0.05966 14 R14 0.00000 0.00000 0.00000 0.06171 15 R15 0.00194 -0.00194 0.00000 0.07234 16 R16 0.00269 -0.00269 -0.00089 0.07301 17 A1 0.11980 -0.11980 0.00000 0.07620 18 A2 -0.01806 0.01806 0.00000 0.07922 19 A3 -0.02063 0.02063 0.00484 0.08014 20 A4 -0.00952 0.00952 0.00000 0.08099 21 A5 0.00907 -0.00907 0.00000 0.08212 22 A6 -0.01567 0.01567 0.00000 0.10130 23 A7 0.00000 0.00000 -0.00198 0.10727 24 A8 -0.00646 0.00646 0.00000 0.12486 25 A9 0.00646 -0.00646 0.00000 0.15975 26 A10 -0.11980 0.11980 0.00000 0.15977 27 A11 0.02063 -0.02063 0.00000 0.17532 28 A12 0.01806 -0.01806 0.00238 0.22027 29 A13 -0.00907 0.00907 -0.00194 0.36053 30 A14 0.00952 -0.00952 0.00000 0.36060 31 A15 0.01567 -0.01567 0.00000 0.36061 32 A16 -0.11980 0.11980 0.00000 0.36061 33 A17 0.00952 -0.00952 0.00000 0.36119 34 A18 -0.00907 0.00907 0.00000 0.36119 35 A19 0.01806 -0.01806 0.00000 0.36119 36 A20 0.02063 -0.02063 -0.00154 0.36125 37 A21 0.01567 -0.01567 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00042 0.36539 39 A23 0.00646 -0.00646 0.00000 0.40037 40 A24 -0.00646 0.00646 0.00000 0.41667 41 A25 0.11980 -0.11980 0.00000 0.43190 42 A26 0.00907 -0.00907 -0.01769 0.43920 43 A27 -0.00952 0.00952 0.000001000.00000 44 A28 -0.02063 0.02063 0.000001000.00000 45 A29 -0.01806 0.01806 0.000001000.00000 46 A30 -0.01567 0.01567 0.000001000.00000 47 D1 0.06253 -0.06253 0.000001000.00000 48 D2 0.06235 -0.06235 0.000001000.00000 49 D3 0.11902 -0.11902 0.000001000.00000 50 D4 0.11884 -0.11884 0.000001000.00000 51 D5 -0.01679 0.01679 0.000001000.00000 52 D6 -0.01696 0.01696 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00108 0.00108 0.000001000.00000 55 D9 0.01565 -0.01565 0.000001000.00000 56 D10 -0.01565 0.01565 0.000001000.00000 57 D11 -0.01673 0.01673 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00108 -0.00108 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01673 -0.01673 0.000001000.00000 62 D16 0.06253 -0.06253 0.000001000.00000 63 D17 -0.01679 0.01679 0.000001000.00000 64 D18 0.11902 -0.11902 0.000001000.00000 65 D19 0.06235 -0.06235 0.000001000.00000 66 D20 -0.01696 0.01696 0.000001000.00000 67 D21 0.11884 -0.11884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01565 -0.01565 0.000001000.00000 70 D24 -0.00108 0.00108 0.000001000.00000 71 D25 0.00108 -0.00108 0.000001000.00000 72 D26 0.01673 -0.01673 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01565 0.01565 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01673 0.01673 0.000001000.00000 77 D31 -0.06253 0.06253 0.000001000.00000 78 D32 -0.06235 0.06235 0.000001000.00000 79 D33 -0.11902 0.11902 0.000001000.00000 80 D34 -0.11884 0.11884 0.000001000.00000 81 D35 0.01679 -0.01679 0.000001000.00000 82 D36 0.01696 -0.01696 0.000001000.00000 83 D37 -0.06253 0.06253 0.000001000.00000 84 D38 0.01679 -0.01679 0.000001000.00000 85 D39 -0.11902 0.11902 0.000001000.00000 86 D40 -0.06235 0.06235 0.000001000.00000 87 D41 0.01696 -0.01696 0.000001000.00000 88 D42 -0.11884 0.11884 0.000001000.00000 RFO step: Lambda0=3.602247001D-02 Lambda=-1.54008589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.05534737 RMS(Int)= 0.00088575 Iteration 2 RMS(Cart)= 0.00120941 RMS(Int)= 0.00036580 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00036580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036580 ClnCor: largest displacement from symmetrization is 1.29D-05 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 -0.01778 0.00000 -0.01067 -0.01067 2.60954 R2 5.23616 -0.01213 0.00000 -0.19129 -0.19129 5.04487 R3 2.03201 -0.00193 0.00000 -0.00200 -0.00200 2.03001 R4 2.03334 -0.00178 0.00000 -0.00150 -0.00150 2.03184 R5 2.62021 -0.01778 0.00000 -0.01067 -0.01067 2.60954 R6 2.03249 -0.00072 0.00000 0.00003 0.00003 2.03252 R7 5.23616 -0.01213 0.00000 -0.19131 -0.19129 5.04487 R8 2.03334 -0.00178 0.00000 -0.00150 -0.00150 2.03184 R9 2.03201 -0.00193 0.00000 -0.00200 -0.00200 2.03001 R10 2.62021 -0.01778 0.00000 -0.01067 -0.01067 2.60954 R11 2.03201 -0.00193 0.00000 -0.00200 -0.00200 2.03001 R12 2.03334 -0.00178 0.00000 -0.00150 -0.00150 2.03184 R13 2.62021 -0.01778 0.00000 -0.01067 -0.01067 2.60954 R14 2.03249 -0.00072 0.00000 0.00003 0.00003 2.03252 R15 2.03334 -0.00178 0.00000 -0.00150 -0.00150 2.03184 R16 2.03201 -0.00193 0.00000 -0.00200 -0.00200 2.03001 A1 1.54201 0.00396 0.00000 0.03682 0.03704 1.57905 A2 2.08770 0.00126 0.00000 0.00449 0.00478 2.09248 A3 2.09865 -0.00087 0.00000 0.00037 0.00070 2.09935 A4 1.83613 -0.00495 0.00000 -0.03189 -0.03219 1.80394 A5 1.73819 -0.00637 0.00000 -0.03779 -0.03803 1.70015 A6 2.00630 0.00277 0.00000 0.00938 0.00829 2.01458 A7 2.17826 0.00209 0.00000 -0.00291 -0.00325 2.17501 A8 2.05189 -0.00116 0.00000 0.00037 0.00003 2.05192 A9 2.05189 -0.00116 0.00000 0.00037 0.00003 2.05192 A10 1.54201 0.00396 0.00000 0.03683 0.03704 1.57905 A11 2.09865 -0.00087 0.00000 0.00037 0.00070 2.09935 A12 2.08770 0.00126 0.00000 0.00449 0.00478 2.09248 A13 1.73819 -0.00637 0.00000 -0.03779 -0.03803 1.70015 A14 1.83613 -0.00495 0.00000 -0.03189 -0.03219 1.80394 A15 2.00630 0.00277 0.00000 0.00938 0.00829 2.01458 A16 1.54201 0.00396 0.00000 0.03683 0.03704 1.57905 A17 1.83613 -0.00495 0.00000 -0.03189 -0.03219 1.80394 A18 1.73819 -0.00637 0.00000 -0.03779 -0.03803 1.70015 A19 2.08770 0.00126 0.00000 0.00449 0.00478 2.09248 A20 2.09865 -0.00087 0.00000 0.00037 0.00070 2.09935 A21 2.00630 0.00277 0.00000 0.00938 0.00829 2.01458 A22 2.17826 0.00209 0.00000 -0.00291 -0.00325 2.17501 A23 2.05189 -0.00116 0.00000 0.00037 0.00003 2.05192 A24 2.05189 -0.00116 0.00000 0.00037 0.00003 2.05192 A25 1.54201 0.00396 0.00000 0.03682 0.03704 1.57905 A26 1.73819 -0.00637 0.00000 -0.03779 -0.03803 1.70015 A27 1.83613 -0.00495 0.00000 -0.03189 -0.03219 1.80394 A28 2.09865 -0.00087 0.00000 0.00037 0.00070 2.09935 A29 2.08770 0.00126 0.00000 0.00449 0.00478 2.09248 A30 2.00630 0.00277 0.00000 0.00938 0.00829 2.01458 D1 1.62591 -0.00745 0.00000 -0.07081 -0.07083 1.55507 D2 -1.46276 -0.00223 0.00000 -0.02105 -0.02110 -1.48385 D3 -2.79706 -0.01070 0.00000 -0.08561 -0.08557 -2.88264 D4 0.39746 -0.00547 0.00000 -0.03584 -0.03583 0.36163 D5 -0.12196 -0.00232 0.00000 -0.04863 -0.04858 -0.17055 D6 3.07256 0.00290 0.00000 0.00113 0.00116 3.07372 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10153 0.00060 0.00000 -0.00448 -0.00402 -2.10555 D9 2.09960 0.00188 0.00000 0.01166 0.01124 2.11084 D10 -2.09960 -0.00188 0.00000 -0.01166 -0.01124 -2.11084 D11 2.08205 -0.00128 0.00000 -0.01614 -0.01526 2.06680 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10153 -0.00060 0.00000 0.00448 0.00402 2.10555 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08205 0.00128 0.00000 0.01614 0.01526 -2.06680 D16 -1.62591 0.00745 0.00000 0.07081 0.07083 -1.55507 D17 0.12196 0.00232 0.00000 0.04863 0.04858 0.17055 D18 2.79706 0.01070 0.00000 0.08561 0.08557 2.88264 D19 1.46276 0.00223 0.00000 0.02104 0.02110 1.48385 D20 -3.07256 -0.00290 0.00000 -0.00113 -0.00116 -3.07372 D21 -0.39746 0.00547 0.00000 0.03584 0.03583 -0.36163 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09960 -0.00188 0.00000 -0.01166 -0.01124 -2.11084 D24 2.10153 -0.00060 0.00000 0.00448 0.00402 2.10555 D25 -2.10153 0.00060 0.00000 -0.00448 -0.00402 -2.10555 D26 2.08205 -0.00128 0.00000 -0.01615 -0.01526 2.06680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09960 0.00188 0.00000 0.01166 0.01124 2.11084 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08205 0.00128 0.00000 0.01615 0.01526 -2.06680 D31 1.62591 -0.00745 0.00000 -0.07081 -0.07083 1.55507 D32 -1.46276 -0.00223 0.00000 -0.02104 -0.02110 -1.48385 D33 -2.79706 -0.01070 0.00000 -0.08561 -0.08557 -2.88264 D34 0.39746 -0.00547 0.00000 -0.03584 -0.03583 0.36163 D35 -0.12196 -0.00232 0.00000 -0.04863 -0.04858 -0.17055 D36 3.07256 0.00290 0.00000 0.00113 0.00116 3.07372 D37 -1.62591 0.00745 0.00000 0.07081 0.07083 -1.55507 D38 0.12196 0.00232 0.00000 0.04863 0.04858 0.17055 D39 2.79706 0.01070 0.00000 0.08561 0.08557 2.88264 D40 1.46276 0.00223 0.00000 0.02105 0.02110 1.48385 D41 -3.07256 -0.00290 0.00000 -0.00113 -0.00116 -3.07372 D42 -0.39746 0.00547 0.00000 0.03584 0.03583 -0.36163 Item Value Threshold Converged? Maximum Force 0.017784 0.000450 NO RMS Force 0.005703 0.000300 NO Maximum Displacement 0.172315 0.001800 NO RMS Displacement 0.055457 0.001200 NO Predicted change in Energy=-1.444812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249034 -1.198703 1.334816 2 6 0 0.442046 -0.003215 1.346210 3 6 0 -0.149011 1.244759 1.334816 4 6 0 -0.149011 1.244759 -1.334816 5 6 0 0.442046 -0.003215 -1.346210 6 6 0 -0.249034 -1.198703 -1.334816 7 1 0 1.513830 -0.047088 1.267525 8 1 0 0.258097 -2.112595 1.583006 9 1 0 -1.315193 -1.210015 1.473513 10 1 0 -1.210677 1.343173 1.473513 11 1 0 0.431119 2.114143 1.583006 12 1 0 0.431119 2.114143 -1.583006 13 1 0 -1.210677 1.343173 -1.473513 14 1 0 1.513830 -0.047088 -1.267525 15 1 0 -1.315193 -1.210015 -1.473513 16 1 0 0.258097 -2.112595 -1.583006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380911 0.000000 3 C 2.445509 1.380911 0.000000 4 C 3.620420 3.015739 2.669631 0.000000 5 C 3.015739 2.692420 3.015739 1.380911 0.000000 6 C 2.669631 3.015739 3.620420 2.445509 1.380911 7 H 2.106760 1.075564 2.106760 3.347549 2.825289 8 H 1.074234 2.130586 3.391041 4.466682 3.614365 9 H 1.075201 2.135523 2.721237 3.908017 3.534839 10 H 2.721237 2.135523 1.075201 3.003919 3.534839 11 H 3.391041 2.130586 1.074234 3.099365 3.614365 12 H 4.466682 3.614365 3.099365 1.074234 2.130586 13 H 3.908017 3.534839 3.003919 1.075201 2.135523 14 H 3.347549 2.825289 3.347549 2.106760 1.075564 15 H 3.003919 3.534839 3.908017 2.721237 2.135523 16 H 3.099365 3.614365 4.466682 3.391041 2.130586 6 7 8 9 10 6 C 0.000000 7 H 3.347549 0.000000 8 H 3.099365 2.437768 0.000000 9 H 3.003919 3.065648 1.817108 0.000000 10 H 3.908017 3.065648 3.756544 2.555326 0.000000 11 H 4.466682 2.437768 4.230279 3.756544 1.817108 12 H 3.391041 3.737474 5.283833 4.841688 3.554180 13 H 2.721237 4.107196 4.841688 3.900596 2.947025 14 H 2.106760 2.535050 3.737474 4.107196 4.107196 15 H 1.075201 4.107196 3.554180 2.947025 3.900596 16 H 1.074234 3.737474 3.166013 3.554180 4.841688 11 12 13 14 15 11 H 0.000000 12 H 3.166013 0.000000 13 H 3.554180 1.817108 0.000000 14 H 3.737474 2.437768 3.065648 0.000000 15 H 4.841688 3.756544 2.555326 3.065648 0.000000 16 H 5.283833 4.230279 3.756544 2.437768 1.817108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222754 1.334816 -0.196630 2 6 0 0.000000 1.346210 0.444976 3 6 0 1.222754 1.334816 -0.196630 4 6 0 1.222754 -1.334816 -0.196630 5 6 0 0.000000 -1.346210 0.444976 6 6 0 -1.222754 -1.334816 -0.196630 7 1 0 0.000000 1.267525 1.517658 8 1 0 -2.115139 1.583006 0.347456 9 1 0 -1.277663 1.473513 -1.261433 10 1 0 1.277663 1.473513 -1.261433 11 1 0 2.115139 1.583006 0.347456 12 1 0 2.115139 -1.583006 0.347456 13 1 0 1.277663 -1.473513 -1.261433 14 1 0 0.000000 -1.267525 1.517658 15 1 0 -1.277663 -1.473513 -1.261433 16 1 0 -2.115139 -1.583006 0.347456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4126546 2.9858403 2.0419889 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7951522583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.563611304 A.U. after 10 cycles Convg = 0.4269D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005906815 0.009159701 -0.010570658 2 6 -0.013799396 0.000564882 0.016864365 3 6 0.005138397 -0.009611840 -0.010570658 4 6 0.005138397 -0.009611839 0.010570658 5 6 -0.013799395 0.000564882 -0.016864365 6 6 0.005906815 0.009159701 0.010570658 7 1 -0.000068455 0.000002802 0.004839725 8 1 0.000571078 -0.000706159 -0.009427232 9 1 0.000852786 0.000954843 -0.003139121 10 1 0.000771890 -0.001021350 -0.003139121 11 1 0.000626884 0.000657120 -0.009427232 12 1 0.000626884 0.000657120 0.009427232 13 1 0.000771890 -0.001021350 0.003139121 14 1 -0.000068455 0.000002802 -0.004839725 15 1 0.000852786 0.000954843 0.003139121 16 1 0.000571078 -0.000706159 0.009427232 ------------------------------------------------------------------- Cartesian Forces: Max 0.016864365 RMS 0.006958259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012284966 RMS 0.004492882 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00378 0.00589 0.01795 0.01932 0.01973 Eigenvalues --- 0.03129 0.03409 0.03587 0.04901 0.05411 Eigenvalues --- 0.05615 0.05615 0.06135 0.06292 0.07283 Eigenvalues --- 0.07314 0.07594 0.07873 0.08003 0.08021 Eigenvalues --- 0.08315 0.09840 0.10812 0.12828 0.15909 Eigenvalues --- 0.15918 0.17739 0.22054 0.36055 0.36060 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36126 0.36529 0.36539 0.39902 0.41597 Eigenvalues --- 0.43212 0.440851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D37 D1 1 0.59645 0.59645 -0.15199 -0.15199 0.15199 D31 D18 D39 D3 D33 1 0.15199 -0.13111 -0.13111 0.13111 0.13111 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04343 -0.04343 0.00000 0.03587 2 R2 -0.62493 0.62493 0.00000 0.00589 3 R3 0.00269 -0.00269 0.00000 0.01795 4 R4 0.00194 -0.00194 0.00000 0.01932 5 R5 -0.04343 0.04343 -0.00144 0.01973 6 R6 0.00000 0.00000 0.00410 0.03129 7 R7 0.62493 -0.62493 0.00000 0.03409 8 R8 -0.00194 0.00194 -0.01420 0.00378 9 R9 -0.00269 0.00269 0.00000 0.04901 10 R10 -0.04343 0.04343 0.00773 0.05411 11 R11 -0.00269 0.00269 0.00000 0.05615 12 R12 -0.00194 0.00194 0.00000 0.05615 13 R13 0.04343 -0.04343 0.00000 0.06135 14 R14 0.00000 0.00000 0.00000 0.06292 15 R15 0.00194 -0.00194 0.00007 0.07283 16 R16 0.00269 -0.00269 0.00000 0.07314 17 A1 0.11961 -0.11961 0.00000 0.07594 18 A2 -0.01625 0.01625 0.00000 0.07873 19 A3 -0.01870 0.01870 0.00000 0.08003 20 A4 -0.01032 0.01032 0.00354 0.08021 21 A5 0.00912 -0.00912 0.00000 0.08315 22 A6 -0.01507 0.01507 0.00000 0.09840 23 A7 0.00000 0.00000 -0.00145 0.10812 24 A8 -0.00614 0.00614 0.00000 0.12828 25 A9 0.00614 -0.00614 0.00000 0.15909 26 A10 -0.11961 0.11961 0.00000 0.15918 27 A11 0.01870 -0.01870 0.00000 0.17739 28 A12 0.01625 -0.01625 0.00148 0.22054 29 A13 -0.00912 0.00912 -0.00130 0.36055 30 A14 0.01032 -0.01032 0.00000 0.36060 31 A15 0.01507 -0.01507 0.00000 0.36061 32 A16 -0.11961 0.11961 0.00000 0.36061 33 A17 0.01032 -0.01032 0.00000 0.36119 34 A18 -0.00912 0.00912 0.00000 0.36119 35 A19 0.01625 -0.01625 0.00000 0.36119 36 A20 0.01870 -0.01870 -0.00112 0.36126 37 A21 0.01507 -0.01507 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00026 0.36539 39 A23 0.00614 -0.00614 0.00000 0.39902 40 A24 -0.00614 0.00614 0.00000 0.41597 41 A25 0.11961 -0.11961 0.00000 0.43212 42 A26 0.00912 -0.00912 -0.01201 0.44085 43 A27 -0.01032 0.01032 0.000001000.00000 44 A28 -0.01870 0.01870 0.000001000.00000 45 A29 -0.01625 0.01625 0.000001000.00000 46 A30 -0.01507 0.01507 0.000001000.00000 47 D1 0.06276 -0.06276 0.000001000.00000 48 D2 0.06243 -0.06243 0.000001000.00000 49 D3 0.11966 -0.11966 0.000001000.00000 50 D4 0.11933 -0.11933 0.000001000.00000 51 D5 -0.01683 0.01683 0.000001000.00000 52 D6 -0.01716 0.01716 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00053 0.00053 0.000001000.00000 55 D9 0.01526 -0.01526 0.000001000.00000 56 D10 -0.01526 0.01526 0.000001000.00000 57 D11 -0.01579 0.01579 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00053 -0.00053 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01579 -0.01579 0.000001000.00000 62 D16 0.06276 -0.06276 0.000001000.00000 63 D17 -0.01683 0.01683 0.000001000.00000 64 D18 0.11966 -0.11966 0.000001000.00000 65 D19 0.06243 -0.06243 0.000001000.00000 66 D20 -0.01716 0.01716 0.000001000.00000 67 D21 0.11933 -0.11933 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01526 -0.01526 0.000001000.00000 70 D24 -0.00053 0.00053 0.000001000.00000 71 D25 0.00053 -0.00053 0.000001000.00000 72 D26 0.01579 -0.01579 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01526 0.01526 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01579 0.01579 0.000001000.00000 77 D31 -0.06276 0.06276 0.000001000.00000 78 D32 -0.06243 0.06243 0.000001000.00000 79 D33 -0.11966 0.11966 0.000001000.00000 80 D34 -0.11933 0.11933 0.000001000.00000 81 D35 0.01683 -0.01683 0.000001000.00000 82 D36 0.01716 -0.01716 0.000001000.00000 83 D37 -0.06276 0.06276 0.000001000.00000 84 D38 0.01683 -0.01683 0.000001000.00000 85 D39 -0.11966 0.11966 0.000001000.00000 86 D40 -0.06243 0.06243 0.000001000.00000 87 D41 0.01716 -0.01716 0.000001000.00000 88 D42 -0.11933 0.11933 0.000001000.00000 RFO step: Lambda0=3.586999082D-02 Lambda=-1.34808998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.05252772 RMS(Int)= 0.00073751 Iteration 2 RMS(Cart)= 0.00106362 RMS(Int)= 0.00023923 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00023923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023923 ClnCor: largest displacement from symmetrization is 4.96D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60954 -0.01172 0.00000 -0.00303 -0.00303 2.60652 R2 5.04487 -0.01228 0.00000 -0.19719 -0.19719 4.84768 R3 2.03001 -0.00131 0.00000 -0.00102 -0.00102 2.02899 R4 2.03184 -0.00126 0.00000 -0.00082 -0.00082 2.03102 R5 2.60954 -0.01172 0.00000 -0.00303 -0.00303 2.60652 R6 2.03252 -0.00042 0.00000 0.00046 0.00046 2.03299 R7 5.04487 -0.01228 0.00000 -0.19719 -0.19719 4.84768 R8 2.03184 -0.00126 0.00000 -0.00082 -0.00082 2.03102 R9 2.03001 -0.00131 0.00000 -0.00102 -0.00102 2.02899 R10 2.60954 -0.01172 0.00000 -0.00303 -0.00303 2.60652 R11 2.03001 -0.00131 0.00000 -0.00102 -0.00102 2.02899 R12 2.03184 -0.00126 0.00000 -0.00082 -0.00082 2.03102 R13 2.60954 -0.01172 0.00000 -0.00303 -0.00303 2.60652 R14 2.03252 -0.00042 0.00000 0.00046 0.00046 2.03299 R15 2.03184 -0.00126 0.00000 -0.00082 -0.00082 2.03102 R16 2.03001 -0.00131 0.00000 -0.00102 -0.00102 2.02899 A1 1.57905 0.00363 0.00000 0.03467 0.03486 1.61390 A2 2.09248 0.00104 0.00000 0.00365 0.00377 2.09626 A3 2.09935 -0.00063 0.00000 -0.00043 -0.00010 2.09925 A4 1.80394 -0.00359 0.00000 -0.01949 -0.01975 1.78419 A5 1.70015 -0.00574 0.00000 -0.03587 -0.03602 1.66414 A6 2.01458 0.00184 0.00000 0.00482 0.00418 2.01876 A7 2.17501 0.00104 0.00000 -0.00587 -0.00611 2.16890 A8 2.05192 -0.00071 0.00000 0.00113 0.00087 2.05279 A9 2.05192 -0.00071 0.00000 0.00113 0.00087 2.05279 A10 1.57905 0.00363 0.00000 0.03467 0.03486 1.61390 A11 2.09935 -0.00063 0.00000 -0.00043 -0.00010 2.09925 A12 2.09248 0.00104 0.00000 0.00365 0.00377 2.09626 A13 1.70015 -0.00574 0.00000 -0.03587 -0.03602 1.66414 A14 1.80394 -0.00359 0.00000 -0.01949 -0.01975 1.78419 A15 2.01458 0.00184 0.00000 0.00482 0.00418 2.01876 A16 1.57905 0.00363 0.00000 0.03467 0.03486 1.61390 A17 1.80394 -0.00359 0.00000 -0.01949 -0.01975 1.78419 A18 1.70015 -0.00574 0.00000 -0.03587 -0.03602 1.66414 A19 2.09248 0.00104 0.00000 0.00365 0.00377 2.09626 A20 2.09935 -0.00063 0.00000 -0.00043 -0.00010 2.09925 A21 2.01458 0.00184 0.00000 0.00482 0.00418 2.01876 A22 2.17501 0.00104 0.00000 -0.00587 -0.00611 2.16890 A23 2.05192 -0.00071 0.00000 0.00113 0.00087 2.05279 A24 2.05192 -0.00071 0.00000 0.00113 0.00087 2.05279 A25 1.57905 0.00363 0.00000 0.03467 0.03486 1.61390 A26 1.70015 -0.00574 0.00000 -0.03587 -0.03602 1.66414 A27 1.80394 -0.00359 0.00000 -0.01949 -0.01975 1.78419 A28 2.09935 -0.00063 0.00000 -0.00043 -0.00010 2.09925 A29 2.09248 0.00104 0.00000 0.00365 0.00377 2.09626 A30 2.01458 0.00184 0.00000 0.00482 0.00418 2.01876 D1 1.55507 -0.00694 0.00000 -0.06596 -0.06595 1.48912 D2 -1.48385 -0.00238 0.00000 -0.02349 -0.02353 -1.50738 D3 -2.88264 -0.00878 0.00000 -0.06728 -0.06719 -2.94983 D4 0.36163 -0.00421 0.00000 -0.02481 -0.02477 0.33686 D5 -0.17055 -0.00236 0.00000 -0.04476 -0.04473 -0.21528 D6 3.07372 0.00221 0.00000 -0.00229 -0.00231 3.07140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10555 0.00057 0.00000 -0.00187 -0.00149 -2.10704 D9 2.11084 0.00156 0.00000 0.01060 0.01041 2.12125 D10 -2.11084 -0.00156 0.00000 -0.01060 -0.01041 -2.12125 D11 2.06680 -0.00099 0.00000 -0.01247 -0.01190 2.05489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10555 -0.00057 0.00000 0.00187 0.00149 2.10704 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06680 0.00099 0.00000 0.01247 0.01190 -2.05489 D16 -1.55507 0.00694 0.00000 0.06596 0.06595 -1.48912 D17 0.17055 0.00236 0.00000 0.04476 0.04473 0.21528 D18 2.88264 0.00878 0.00000 0.06728 0.06719 2.94983 D19 1.48385 0.00238 0.00000 0.02349 0.02353 1.50738 D20 -3.07372 -0.00221 0.00000 0.00229 0.00231 -3.07140 D21 -0.36163 0.00421 0.00000 0.02481 0.02477 -0.33686 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.11084 -0.00156 0.00000 -0.01060 -0.01041 -2.12125 D24 2.10555 -0.00057 0.00000 0.00187 0.00149 2.10704 D25 -2.10555 0.00057 0.00000 -0.00187 -0.00149 -2.10704 D26 2.06680 -0.00099 0.00000 -0.01247 -0.01190 2.05489 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.11084 0.00156 0.00000 0.01060 0.01041 2.12125 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06680 0.00099 0.00000 0.01247 0.01190 -2.05489 D31 1.55507 -0.00694 0.00000 -0.06596 -0.06595 1.48912 D32 -1.48385 -0.00238 0.00000 -0.02349 -0.02353 -1.50738 D33 -2.88264 -0.00878 0.00000 -0.06728 -0.06719 -2.94983 D34 0.36163 -0.00421 0.00000 -0.02481 -0.02477 0.33686 D35 -0.17055 -0.00236 0.00000 -0.04476 -0.04473 -0.21528 D36 3.07372 0.00221 0.00000 -0.00229 -0.00231 3.07140 D37 -1.55507 0.00694 0.00000 0.06596 0.06595 -1.48912 D38 0.17055 0.00236 0.00000 0.04476 0.04473 0.21528 D39 2.88264 0.00878 0.00000 0.06728 0.06719 2.94983 D40 1.48385 0.00238 0.00000 0.02349 0.02353 1.50738 D41 -3.07372 -0.00221 0.00000 0.00229 0.00231 -3.07140 D42 -0.36163 0.00421 0.00000 0.02481 0.02477 -0.33686 Item Value Threshold Converged? Maximum Force 0.012285 0.000450 NO RMS Force 0.004493 0.000300 NO Maximum Displacement 0.171394 0.001800 NO RMS Displacement 0.052598 0.001200 NO Predicted change in Energy=-1.159228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246219 -1.195434 1.282641 2 6 0 0.445062 -0.003338 1.342080 3 6 0 -0.146472 1.241271 1.282641 4 6 0 -0.146472 1.241271 -1.282641 5 6 0 0.445062 -0.003338 -1.342080 6 6 0 -0.246219 -1.195434 -1.282641 7 1 0 1.519269 -0.047311 1.303212 8 1 0 0.252105 -2.118902 1.510028 9 1 0 -1.316249 -1.206932 1.382815 10 1 0 -1.211982 1.340188 1.382815 11 1 0 0.425663 2.120918 1.510028 12 1 0 0.425663 2.120918 -1.510028 13 1 0 -1.211982 1.340188 -1.382815 14 1 0 1.519269 -0.047311 -1.303212 15 1 0 -1.316249 -1.206933 -1.382815 16 1 0 0.252105 -2.118902 -1.510028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379310 0.000000 3 C 2.438746 1.379310 0.000000 4 C 3.539513 2.964477 2.565282 0.000000 5 C 2.964477 2.684160 2.964477 1.379310 0.000000 6 C 2.565282 2.964477 3.539513 2.438746 1.379310 7 H 2.106077 1.075809 2.106077 3.334932 2.855421 8 H 1.073696 2.130974 3.391360 4.387325 3.556313 9 H 1.074770 2.133662 2.715163 3.803516 3.460622 10 H 2.715163 2.133662 1.074770 2.872238 3.460622 11 H 3.391360 2.130974 1.073696 2.983306 3.556313 12 H 4.387325 3.556313 2.983306 1.073696 2.130974 13 H 3.803516 3.460622 2.872238 1.074770 2.133662 14 H 3.334932 2.855421 3.334932 2.106077 1.075809 15 H 2.872238 3.460622 3.803516 2.715163 2.133662 16 H 2.983306 3.556313 4.387325 3.391360 2.130974 6 7 8 9 10 6 C 0.000000 7 H 3.334932 0.000000 8 H 2.983306 2.437204 0.000000 9 H 2.872238 3.064510 1.818682 0.000000 10 H 3.803516 3.064510 3.758328 2.549253 0.000000 11 H 4.387325 2.437204 4.243371 3.758328 1.818682 12 H 3.391360 3.716384 5.208352 4.741032 3.414668 13 H 2.715163 4.074264 4.741032 3.761303 2.765630 14 H 2.106077 2.606425 3.716384 4.074264 4.074264 15 H 1.074770 4.074264 3.414668 2.765630 3.761303 16 H 1.073696 3.716384 3.020055 3.414668 4.741032 11 12 13 14 15 11 H 0.000000 12 H 3.020055 0.000000 13 H 3.414668 1.818682 0.000000 14 H 3.716384 2.437204 3.064510 0.000000 15 H 4.741032 3.758328 2.549253 3.064510 0.000000 16 H 5.208352 4.243371 3.758328 2.437204 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219373 1.282641 -0.195772 2 6 0 0.000000 1.342080 0.446173 3 6 0 1.219373 1.282641 -0.195772 4 6 0 1.219373 -1.282641 -0.195772 5 6 0 0.000000 -1.342080 0.446173 6 6 0 -1.219373 -1.282641 -0.195772 7 1 0 0.000000 1.303212 1.521280 8 1 0 -2.121685 1.510028 0.339906 9 1 0 -1.274627 1.382815 -1.264436 10 1 0 1.274627 1.382815 -1.264436 11 1 0 2.121685 1.510028 0.339906 12 1 0 2.121685 -1.510028 0.339906 13 1 0 1.274627 -1.382815 -1.264436 14 1 0 0.000000 -1.303212 1.521280 15 1 0 -1.274627 -1.382815 -1.264436 16 1 0 -2.121685 -1.510028 0.339906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4232781 3.1446977 2.1182195 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9140489937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.575064373 A.U. after 10 cycles Convg = 0.4269D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005492197 0.007340852 -0.012166441 2 6 -0.012630467 0.000517032 0.016351348 3 6 0.004873827 -0.007765189 -0.012166441 4 6 0.004873826 -0.007765188 0.012166441 5 6 -0.012630467 0.000517031 -0.016351348 6 6 0.005492196 0.007340853 0.012166441 7 1 -0.000309235 0.000012659 0.004333284 8 1 0.000531212 -0.000376235 -0.007280768 9 1 0.000774217 0.000777677 -0.002066178 10 1 0.000708064 -0.000838354 -0.002066178 11 1 0.000560186 0.000331558 -0.007280768 12 1 0.000560186 0.000331559 0.007280768 13 1 0.000708064 -0.000838354 0.002066178 14 1 -0.000309235 0.000012659 -0.004333284 15 1 0.000774216 0.000777677 0.002066178 16 1 0.000531212 -0.000376235 0.007280768 ------------------------------------------------------------------- Cartesian Forces: Max 0.016351348 RMS 0.006544712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011171071 RMS 0.003887812 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00544 0.00594 0.01756 0.01945 0.01977 Eigenvalues --- 0.03139 0.03187 0.03478 0.05013 0.05607 Eigenvalues --- 0.05607 0.05626 0.06239 0.06397 0.07224 Eigenvalues --- 0.07311 0.07603 0.07844 0.07970 0.08011 Eigenvalues --- 0.08471 0.09571 0.10975 0.13224 0.15823 Eigenvalues --- 0.15839 0.17955 0.22075 0.36056 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36126 0.36529 0.36540 0.39749 0.41517 Eigenvalues --- 0.43498 0.440891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D37 D1 1 0.55120 0.55120 -0.18275 -0.18275 0.18275 D31 D17 D38 D5 D35 1 0.18275 -0.16191 -0.16191 0.16191 0.16191 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9791 Tangent TS vect // Eig F Eigenval 1 R1 0.04324 -0.00082 0.00000 0.03187 2 R2 -0.62492 0.58785 0.00000 0.00594 3 R3 0.00269 0.00000 0.00000 0.01756 4 R4 0.00194 0.00000 0.00000 0.01945 5 R5 -0.04324 0.00082 -0.00219 0.01977 6 R6 0.00000 0.00000 0.00529 0.03139 7 R7 0.62492 -0.58785 -0.02621 0.00544 8 R8 -0.00194 0.00000 0.00000 0.03478 9 R9 -0.00269 0.00000 0.00000 0.05013 10 R10 -0.04324 0.00082 0.00000 0.05607 11 R11 -0.00269 0.00000 -0.01352 0.05607 12 R12 -0.00194 0.00000 0.00000 0.05626 13 R13 0.04324 -0.00082 0.00000 0.06239 14 R14 0.00000 0.00000 0.00000 0.06397 15 R15 0.00194 0.00000 0.00143 0.07224 16 R16 0.00269 0.00000 0.00000 0.07311 17 A1 0.11927 -0.11286 0.00000 0.07603 18 A2 -0.01551 0.00574 0.00000 0.07844 19 A3 -0.01710 0.02138 0.00000 0.07970 20 A4 -0.01088 -0.03047 0.00501 0.08011 21 A5 0.00928 0.01139 0.00000 0.08471 22 A6 -0.01478 0.02583 0.00000 0.09571 23 A7 0.00000 0.00000 -0.00232 0.10975 24 A8 -0.00586 -0.00176 0.00000 0.13224 25 A9 0.00586 0.00176 0.00000 0.15823 26 A10 -0.11927 0.11286 0.00000 0.15839 27 A11 0.01710 -0.02138 0.00000 0.17955 28 A12 0.01551 -0.00574 0.00162 0.22075 29 A13 -0.00928 -0.01139 -0.00195 0.36056 30 A14 0.01088 0.03047 0.00000 0.36061 31 A15 0.01478 -0.02583 0.00000 0.36061 32 A16 -0.11927 0.11286 0.00000 0.36061 33 A17 0.01088 0.03047 0.00000 0.36119 34 A18 -0.00928 -0.01139 0.00000 0.36119 35 A19 0.01551 -0.00574 0.00000 0.36119 36 A20 0.01710 -0.02138 -0.00174 0.36126 37 A21 0.01478 -0.02583 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00055 0.36540 39 A23 0.00586 0.00176 0.00000 0.39749 40 A24 -0.00586 -0.00176 0.00000 0.41517 41 A25 0.11927 -0.11286 0.00000 0.43498 42 A26 0.00928 0.01139 -0.01964 0.44089 43 A27 -0.01088 -0.03047 0.000001000.00000 44 A28 -0.01710 0.02138 0.000001000.00000 45 A29 -0.01551 0.00574 0.000001000.00000 46 A30 -0.01478 0.02583 0.000001000.00000 47 D1 0.06285 -0.05947 0.000001000.00000 48 D2 0.06240 -0.05960 0.000001000.00000 49 D3 0.12012 -0.16339 0.000001000.00000 50 D4 0.11968 -0.16352 0.000001000.00000 51 D5 -0.01682 -0.00820 0.000001000.00000 52 D6 -0.01727 -0.00834 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00024 -0.00762 0.000001000.00000 55 D9 0.01537 -0.03131 0.000001000.00000 56 D10 -0.01537 0.03131 0.000001000.00000 57 D11 -0.01513 0.02369 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00024 0.00762 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01513 -0.02369 0.000001000.00000 62 D16 0.06285 -0.05947 0.000001000.00000 63 D17 -0.01682 -0.00820 0.000001000.00000 64 D18 0.12012 -0.16339 0.000001000.00000 65 D19 0.06240 -0.05960 0.000001000.00000 66 D20 -0.01727 -0.00834 0.000001000.00000 67 D21 0.11968 -0.16352 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01537 -0.03131 0.000001000.00000 70 D24 0.00024 -0.00762 0.000001000.00000 71 D25 -0.00024 0.00762 0.000001000.00000 72 D26 0.01513 -0.02369 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01537 0.03131 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01513 0.02369 0.000001000.00000 77 D31 -0.06285 0.05947 0.000001000.00000 78 D32 -0.06240 0.05960 0.000001000.00000 79 D33 -0.12012 0.16339 0.000001000.00000 80 D34 -0.11968 0.16352 0.000001000.00000 81 D35 0.01682 0.00820 0.000001000.00000 82 D36 0.01727 0.00834 0.000001000.00000 83 D37 -0.06285 0.05947 0.000001000.00000 84 D38 0.01682 0.00820 0.000001000.00000 85 D39 -0.12012 0.16339 0.000001000.00000 86 D40 -0.06240 0.05960 0.000001000.00000 87 D41 0.01727 0.00834 0.000001000.00000 88 D42 -0.11968 0.16352 0.000001000.00000 RFO step: Lambda0=3.186565351D-02 Lambda=-2.58935442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05516107 RMS(Int)= 0.00112254 Iteration 2 RMS(Cart)= 0.00166554 RMS(Int)= 0.00030671 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00030670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030670 ClnCor: largest displacement from symmetrization is 5.02D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60652 -0.00965 0.00000 -0.00780 -0.00780 2.59872 R2 4.84768 -0.01117 0.00000 -0.18974 -0.18974 4.65794 R3 2.02899 -0.00097 0.00000 -0.00129 -0.00129 2.02770 R4 2.03102 -0.00097 0.00000 -0.00116 -0.00116 2.02986 R5 2.60652 -0.00965 0.00000 -0.00780 -0.00780 2.59872 R6 2.03299 -0.00047 0.00000 -0.00011 -0.00011 2.03287 R7 4.84768 -0.01117 0.00000 -0.18984 -0.18974 4.65794 R8 2.03102 -0.00097 0.00000 -0.00116 -0.00116 2.02986 R9 2.02899 -0.00097 0.00000 -0.00129 -0.00129 2.02770 R10 2.60652 -0.00965 0.00000 -0.00780 -0.00780 2.59872 R11 2.02899 -0.00097 0.00000 -0.00129 -0.00129 2.02770 R12 2.03102 -0.00097 0.00000 -0.00116 -0.00116 2.02986 R13 2.60652 -0.00965 0.00000 -0.00780 -0.00780 2.59872 R14 2.03299 -0.00047 0.00000 -0.00011 -0.00011 2.03287 R15 2.03102 -0.00097 0.00000 -0.00116 -0.00116 2.02986 R16 2.02899 -0.00097 0.00000 -0.00129 -0.00129 2.02770 A1 1.61390 0.00353 0.00000 0.04420 0.04439 1.65829 A2 2.09626 0.00075 0.00000 0.00390 0.00397 2.10023 A3 2.09925 -0.00054 0.00000 -0.00292 -0.00238 2.09687 A4 1.78419 -0.00249 0.00000 -0.01758 -0.01792 1.76627 A5 1.66414 -0.00515 0.00000 -0.04359 -0.04370 1.62044 A6 2.01876 0.00130 0.00000 0.00483 0.00411 2.02287 A7 2.16890 0.00022 0.00000 -0.00858 -0.00896 2.15994 A8 2.05279 -0.00037 0.00000 0.00103 0.00060 2.05340 A9 2.05279 -0.00037 0.00000 0.00103 0.00060 2.05340 A10 1.61390 0.00353 0.00000 0.04422 0.04439 1.65829 A11 2.09925 -0.00054 0.00000 -0.00292 -0.00238 2.09687 A12 2.09626 0.00075 0.00000 0.00390 0.00397 2.10023 A13 1.66414 -0.00515 0.00000 -0.04359 -0.04370 1.62044 A14 1.78419 -0.00249 0.00000 -0.01758 -0.01792 1.76627 A15 2.01876 0.00130 0.00000 0.00483 0.00411 2.02287 A16 1.61390 0.00353 0.00000 0.04422 0.04439 1.65829 A17 1.78419 -0.00249 0.00000 -0.01758 -0.01792 1.76627 A18 1.66414 -0.00515 0.00000 -0.04359 -0.04370 1.62044 A19 2.09626 0.00075 0.00000 0.00390 0.00397 2.10023 A20 2.09925 -0.00054 0.00000 -0.00292 -0.00238 2.09687 A21 2.01876 0.00130 0.00000 0.00483 0.00411 2.02287 A22 2.16890 0.00022 0.00000 -0.00858 -0.00896 2.15994 A23 2.05279 -0.00037 0.00000 0.00103 0.00060 2.05340 A24 2.05279 -0.00037 0.00000 0.00103 0.00060 2.05340 A25 1.61390 0.00353 0.00000 0.04420 0.04439 1.65829 A26 1.66414 -0.00515 0.00000 -0.04359 -0.04370 1.62044 A27 1.78419 -0.00249 0.00000 -0.01758 -0.01792 1.76627 A28 2.09925 -0.00054 0.00000 -0.00292 -0.00238 2.09687 A29 2.09626 0.00075 0.00000 0.00390 0.00397 2.10023 A30 2.01876 0.00130 0.00000 0.00483 0.00411 2.02287 D1 1.48912 -0.00674 0.00000 -0.08320 -0.08320 1.40593 D2 -1.50738 -0.00243 0.00000 -0.02935 -0.02942 -1.53680 D3 -2.94983 -0.00734 0.00000 -0.07589 -0.07573 -3.02555 D4 0.33686 -0.00303 0.00000 -0.02203 -0.02195 0.31490 D5 -0.21528 -0.00278 0.00000 -0.05839 -0.05833 -0.27362 D6 3.07140 0.00153 0.00000 -0.00453 -0.00456 3.06684 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10704 0.00062 0.00000 0.00161 0.00216 -2.10488 D9 2.12125 0.00132 0.00000 0.01324 0.01310 2.13435 D10 -2.12125 -0.00132 0.00000 -0.01324 -0.01310 -2.13435 D11 2.05489 -0.00070 0.00000 -0.01162 -0.01093 2.04396 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10704 -0.00062 0.00000 -0.00161 -0.00216 2.10488 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05489 0.00070 0.00000 0.01162 0.01093 -2.04396 D16 -1.48912 0.00674 0.00000 0.08320 0.08320 -1.40593 D17 0.21528 0.00278 0.00000 0.05838 0.05833 0.27362 D18 2.94983 0.00734 0.00000 0.07586 0.07573 3.02555 D19 1.50738 0.00243 0.00000 0.02934 0.02942 1.53680 D20 -3.07140 -0.00153 0.00000 0.00453 0.00456 -3.06684 D21 -0.33686 0.00303 0.00000 0.02201 0.02195 -0.31490 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.12125 -0.00132 0.00000 -0.01324 -0.01310 -2.13435 D24 2.10704 -0.00062 0.00000 -0.00162 -0.00216 2.10488 D25 -2.10704 0.00062 0.00000 0.00162 0.00216 -2.10488 D26 2.05489 -0.00070 0.00000 -0.01163 -0.01093 2.04396 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.12125 0.00132 0.00000 0.01324 0.01310 2.13435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05489 0.00070 0.00000 0.01163 0.01093 -2.04396 D31 1.48912 -0.00674 0.00000 -0.08320 -0.08320 1.40593 D32 -1.50738 -0.00243 0.00000 -0.02934 -0.02942 -1.53680 D33 -2.94983 -0.00734 0.00000 -0.07586 -0.07573 -3.02555 D34 0.33686 -0.00303 0.00000 -0.02201 -0.02195 0.31490 D35 -0.21528 -0.00278 0.00000 -0.05838 -0.05833 -0.27362 D36 3.07140 0.00153 0.00000 -0.00453 -0.00456 3.06684 D37 -1.48912 0.00674 0.00000 0.08320 0.08320 -1.40593 D38 0.21528 0.00278 0.00000 0.05839 0.05833 0.27362 D39 2.94983 0.00734 0.00000 0.07589 0.07573 3.02555 D40 1.50738 0.00243 0.00000 0.02935 0.02942 1.53680 D41 -3.07140 -0.00153 0.00000 0.00453 0.00456 -3.06684 D42 -0.33686 0.00303 0.00000 0.02203 0.02195 -0.31490 Item Value Threshold Converged? Maximum Force 0.011171 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.183452 0.001800 NO RMS Displacement 0.055221 0.001200 NO Predicted change in Energy=-1.131295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241746 -1.189071 1.232437 2 6 0 0.444292 -0.003306 1.352602 3 6 0 -0.142534 1.234563 1.232437 4 6 0 -0.142534 1.234563 -1.232437 5 6 0 0.444292 -0.003307 -1.352602 6 6 0 -0.241746 -1.189071 -1.232437 7 1 0 1.519080 -0.047303 1.363963 8 1 0 0.246865 -2.121371 1.440847 9 1 0 -1.314532 -1.199342 1.285736 10 1 0 -1.210891 1.332482 1.285736 11 1 0 0.420642 2.123808 1.440847 12 1 0 0.420642 2.123808 -1.440847 13 1 0 -1.210891 1.332482 -1.285736 14 1 0 1.519080 -0.047303 -1.363963 15 1 0 -1.314532 -1.199342 -1.285736 16 1 0 0.246865 -2.121371 -1.440847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375181 0.000000 3 C 2.425663 1.375181 0.000000 4 C 3.458243 2.925596 2.464874 0.000000 5 C 2.925596 2.705204 2.925596 1.375181 0.000000 6 C 2.464874 2.925596 3.458243 2.425663 1.375181 7 H 2.102723 1.075749 2.102723 3.338478 2.921786 8 H 1.073014 2.129075 3.384872 4.308175 3.511201 9 H 1.074158 2.128011 2.701909 3.693057 3.388922 10 H 2.701909 2.128011 1.074158 2.737183 3.388922 11 H 3.384872 2.129075 1.073014 2.873042 3.511201 12 H 4.308175 3.511201 2.873042 1.073014 2.129075 13 H 3.693057 3.388922 2.737183 1.074158 2.128011 14 H 3.338478 2.921786 3.338478 2.102723 1.075749 15 H 2.737183 3.388922 3.693057 2.701909 2.128011 16 H 2.873042 3.511201 4.308175 3.384872 2.129075 6 7 8 9 10 6 C 0.000000 7 H 3.338478 0.000000 8 H 2.873042 2.434379 0.000000 9 H 2.737183 3.059848 1.819933 0.000000 10 H 3.693057 3.059848 3.752094 2.533945 0.000000 11 H 4.308175 2.434379 4.248734 3.752094 1.819933 12 H 3.384872 3.713118 5.133799 4.635559 3.274500 13 H 2.701909 4.046907 4.635559 3.610173 2.571473 14 H 2.102723 2.727926 3.713118 4.046907 4.046907 15 H 1.074158 4.046907 3.274500 2.571473 3.610173 16 H 1.073014 3.713118 2.881694 3.274500 4.635559 11 12 13 14 15 11 H 0.000000 12 H 2.881694 0.000000 13 H 3.274500 1.819933 0.000000 14 H 3.713118 2.434379 3.059848 0.000000 15 H 4.635559 3.752094 2.533945 3.059848 0.000000 16 H 5.133799 4.248734 3.752094 2.434379 1.819933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212831 1.232437 -0.193225 2 6 0 0.000000 1.352602 0.443740 3 6 0 1.212831 1.232437 -0.193225 4 6 0 1.212831 -1.232437 -0.193225 5 6 0 0.000000 -1.352602 0.443740 6 6 0 -1.212831 -1.232437 -0.193225 7 1 0 0.000000 1.363963 1.519429 8 1 0 -2.124367 1.440847 0.333109 9 1 0 -1.266972 1.285736 -1.264693 10 1 0 1.266972 1.285736 -1.264693 11 1 0 2.124367 1.440847 0.333109 12 1 0 2.124367 -1.440847 0.333109 13 1 0 1.266972 -1.285736 -1.264693 14 1 0 0.000000 -1.363963 1.519429 15 1 0 -1.266972 -1.285736 -1.264693 16 1 0 -2.124367 -1.440847 0.333109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4593178 3.2889406 2.1890245 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0840798029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.586080291 A.U. after 10 cycles Convg = 0.5795D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003453768 0.002888592 -0.013248106 2 6 -0.008116631 0.000332257 0.012905157 3 6 0.003206118 -0.003161217 -0.013248106 4 6 0.003206118 -0.003161217 0.013248106 5 6 -0.008116631 0.000332256 -0.012905157 6 6 0.003453768 0.002888593 0.013248106 7 1 -0.000216289 0.000008854 0.003972220 8 1 0.000351279 -0.000337907 -0.004847097 9 1 0.000483663 0.000265197 -0.000643430 10 1 0.000460370 -0.000303841 -0.000643430 11 1 0.000377722 0.000308065 -0.004847097 12 1 0.000377722 0.000308065 0.004847097 13 1 0.000460369 -0.000303841 0.000643430 14 1 -0.000216289 0.000008854 -0.003972220 15 1 0.000483663 0.000265197 0.000643430 16 1 0.000351279 -0.000337907 0.004847097 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248106 RMS 0.005357349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010299945 RMS 0.002763650 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00593 0.00779 0.01690 0.01963 0.01986 Eigenvalues --- 0.03181 0.03186 0.03589 0.05137 0.05504 Eigenvalues --- 0.05662 0.05727 0.06297 0.06417 0.07119 Eigenvalues --- 0.07215 0.07680 0.07868 0.08007 0.08010 Eigenvalues --- 0.08704 0.09260 0.11125 0.13775 0.15678 Eigenvalues --- 0.15697 0.18231 0.22059 0.36057 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36126 0.36529 0.36540 0.39630 0.41460 Eigenvalues --- 0.43449 0.443521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D26 D11 D30 1 0.22270 0.22270 0.21947 0.21947 0.21947 D15 D29 D12 D25 D8 1 0.21947 0.21624 0.21624 0.21126 0.21126 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9752 Tangent TS vect // Eig F Eigenval 1 R1 0.04301 -0.00163 0.00000 0.03181 2 R2 -0.62471 0.58072 -0.02189 0.00779 3 R3 0.00269 0.00000 0.00000 0.01690 4 R4 0.00194 0.00000 0.00000 0.01963 5 R5 -0.04301 0.00163 -0.00112 0.01986 6 R6 0.00000 0.00000 0.00000 0.00593 7 R7 0.62471 -0.58072 0.00429 0.03186 8 R8 -0.00194 0.00000 0.00000 0.03589 9 R9 -0.00269 0.00000 0.00000 0.05137 10 R10 -0.04301 0.00163 0.00000 0.05504 11 R11 -0.00269 0.00000 0.00000 0.05662 12 R12 -0.00194 0.00000 -0.00933 0.05727 13 R13 0.04301 -0.00163 0.00000 0.06297 14 R14 0.00000 0.00000 0.00000 0.06417 15 R15 0.00194 0.00000 0.00248 0.07119 16 R16 0.00269 0.00000 0.00000 0.07215 17 A1 0.11921 -0.11211 0.00000 0.07680 18 A2 -0.01538 0.00295 0.00000 0.07868 19 A3 -0.01545 0.02301 0.00000 0.08007 20 A4 -0.01162 -0.03309 0.00243 0.08010 21 A5 0.00959 0.01140 0.00000 0.08704 22 A6 -0.01461 0.02608 0.00000 0.09260 23 A7 0.00000 0.00000 -0.00134 0.11125 24 A8 -0.00552 -0.00248 0.00000 0.13775 25 A9 0.00552 0.00248 0.00000 0.15678 26 A10 -0.11921 0.11211 0.00000 0.15697 27 A11 0.01545 -0.02301 0.00000 0.18231 28 A12 0.01538 -0.00295 0.00080 0.22059 29 A13 -0.00959 -0.01140 -0.00098 0.36057 30 A14 0.01162 0.03309 0.00000 0.36061 31 A15 0.01461 -0.02608 0.00000 0.36061 32 A16 -0.11921 0.11211 0.00000 0.36061 33 A17 0.01162 0.03309 0.00000 0.36119 34 A18 -0.00959 -0.01140 0.00000 0.36119 35 A19 0.01538 -0.00295 0.00000 0.36119 36 A20 0.01545 -0.02301 -0.00095 0.36126 37 A21 0.01461 -0.02608 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00024 0.36540 39 A23 0.00552 0.00248 0.00000 0.39630 40 A24 -0.00552 -0.00248 0.00000 0.41460 41 A25 0.11921 -0.11211 0.00000 0.43449 42 A26 0.00959 0.01140 -0.00836 0.44352 43 A27 -0.01162 -0.03309 0.000001000.00000 44 A28 -0.01545 0.02301 0.000001000.00000 45 A29 -0.01538 0.00295 0.000001000.00000 46 A30 -0.01461 0.02608 0.000001000.00000 47 D1 0.06285 -0.05910 0.000001000.00000 48 D2 0.06226 -0.05937 0.000001000.00000 49 D3 0.12067 -0.16875 0.000001000.00000 50 D4 0.12008 -0.16901 0.000001000.00000 51 D5 -0.01677 -0.00933 0.000001000.00000 52 D6 -0.01735 -0.00960 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00128 -0.01244 0.000001000.00000 55 D9 0.01580 -0.03697 0.000001000.00000 56 D10 -0.01580 0.03697 0.000001000.00000 57 D11 -0.01452 0.02452 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00128 0.01244 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01452 -0.02452 0.000001000.00000 62 D16 0.06285 -0.05910 0.000001000.00000 63 D17 -0.01677 -0.00933 0.000001000.00000 64 D18 0.12067 -0.16875 0.000001000.00000 65 D19 0.06226 -0.05937 0.000001000.00000 66 D20 -0.01735 -0.00960 0.000001000.00000 67 D21 0.12008 -0.16901 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01580 -0.03697 0.000001000.00000 70 D24 0.00128 -0.01244 0.000001000.00000 71 D25 -0.00128 0.01244 0.000001000.00000 72 D26 0.01452 -0.02452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01580 0.03697 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01452 0.02452 0.000001000.00000 77 D31 -0.06285 0.05910 0.000001000.00000 78 D32 -0.06226 0.05937 0.000001000.00000 79 D33 -0.12067 0.16875 0.000001000.00000 80 D34 -0.12008 0.16901 0.000001000.00000 81 D35 0.01677 0.00933 0.000001000.00000 82 D36 0.01735 0.00960 0.000001000.00000 83 D37 -0.06285 0.05910 0.000001000.00000 84 D38 0.01677 0.00933 0.000001000.00000 85 D39 -0.12067 0.16875 0.000001000.00000 86 D40 -0.06226 0.05937 0.000001000.00000 87 D41 0.01735 0.00960 0.000001000.00000 88 D42 -0.12008 0.16901 0.000001000.00000 RFO step: Lambda0=3.181257146D-02 Lambda=-1.94269435D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.05157765 RMS(Int)= 0.00096995 Iteration 2 RMS(Cart)= 0.00145971 RMS(Int)= 0.00019691 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00019691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019691 ClnCor: largest displacement from symmetrization is 8.47D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59872 -0.00383 0.00000 0.00090 0.00092 2.59964 R2 4.65794 -0.01030 0.00000 -0.19669 -0.19669 4.46124 R3 2.02770 -0.00049 0.00000 -0.00053 -0.00053 2.02717 R4 2.02986 -0.00052 0.00000 -0.00057 -0.00057 2.02930 R5 2.59872 -0.00383 0.00000 0.00090 0.00092 2.59964 R6 2.03287 -0.00017 0.00000 0.00033 0.00033 2.03320 R7 4.65794 -0.01030 0.00000 -0.19513 -0.19669 4.46124 R8 2.02986 -0.00052 0.00000 -0.00057 -0.00057 2.02930 R9 2.02770 -0.00049 0.00000 -0.00053 -0.00053 2.02717 R10 2.59872 -0.00383 0.00000 0.00090 0.00092 2.59964 R11 2.02770 -0.00049 0.00000 -0.00053 -0.00053 2.02717 R12 2.02986 -0.00052 0.00000 -0.00057 -0.00057 2.02930 R13 2.59872 -0.00383 0.00000 0.00090 0.00092 2.59964 R14 2.03287 -0.00017 0.00000 0.00033 0.00033 2.03320 R15 2.02986 -0.00052 0.00000 -0.00057 -0.00057 2.02930 R16 2.02770 -0.00049 0.00000 -0.00053 -0.00053 2.02717 A1 1.65829 0.00286 0.00000 0.04125 0.04130 1.69959 A2 2.10023 0.00052 0.00000 0.00303 0.00294 2.10317 A3 2.09687 -0.00032 0.00000 -0.00299 -0.00255 2.09432 A4 1.76627 -0.00147 0.00000 -0.00874 -0.00901 1.75726 A5 1.62044 -0.00371 0.00000 -0.03647 -0.03648 1.58395 A6 2.02287 0.00060 0.00000 0.00057 0.00022 2.02309 A7 2.15994 -0.00013 0.00000 -0.00954 -0.00983 2.15010 A8 2.05340 -0.00021 0.00000 0.00109 0.00077 2.05417 A9 2.05340 -0.00021 0.00000 0.00108 0.00077 2.05417 A10 1.65829 0.00286 0.00000 0.04095 0.04130 1.69959 A11 2.09687 -0.00032 0.00000 -0.00293 -0.00255 2.09432 A12 2.10023 0.00052 0.00000 0.00303 0.00294 2.10317 A13 1.62044 -0.00371 0.00000 -0.03644 -0.03648 1.58395 A14 1.76627 -0.00147 0.00000 -0.00883 -0.00901 1.75726 A15 2.02287 0.00060 0.00000 0.00064 0.00022 2.02309 A16 1.65829 0.00286 0.00000 0.04095 0.04130 1.69959 A17 1.76627 -0.00147 0.00000 -0.00883 -0.00901 1.75726 A18 1.62044 -0.00371 0.00000 -0.03644 -0.03648 1.58395 A19 2.10023 0.00052 0.00000 0.00303 0.00294 2.10317 A20 2.09687 -0.00032 0.00000 -0.00293 -0.00255 2.09432 A21 2.02287 0.00060 0.00000 0.00064 0.00022 2.02309 A22 2.15994 -0.00013 0.00000 -0.00954 -0.00983 2.15010 A23 2.05340 -0.00021 0.00000 0.00108 0.00077 2.05417 A24 2.05340 -0.00021 0.00000 0.00109 0.00077 2.05417 A25 1.65829 0.00286 0.00000 0.04125 0.04130 1.69959 A26 1.62044 -0.00371 0.00000 -0.03647 -0.03648 1.58395 A27 1.76627 -0.00147 0.00000 -0.00874 -0.00901 1.75726 A28 2.09687 -0.00032 0.00000 -0.00299 -0.00255 2.09432 A29 2.10023 0.00052 0.00000 0.00303 0.00294 2.10317 A30 2.02287 0.00060 0.00000 0.00057 0.00022 2.02309 D1 1.40593 -0.00543 0.00000 -0.07657 -0.07696 1.32897 D2 -1.53680 -0.00216 0.00000 -0.03277 -0.03284 -1.56964 D3 -3.02555 -0.00524 0.00000 -0.06000 -0.06024 -3.08580 D4 0.31490 -0.00197 0.00000 -0.01619 -0.01612 0.29878 D5 -0.27362 -0.00275 0.00000 -0.05808 -0.05841 -0.33203 D6 3.06684 0.00052 0.00000 -0.01427 -0.01429 3.05255 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10488 0.00050 0.00000 0.00329 0.00371 -2.10117 D9 2.13435 0.00103 0.00000 0.01311 0.01317 2.14752 D10 -2.13435 -0.00103 0.00000 -0.01311 -0.01317 -2.14752 D11 2.04396 -0.00053 0.00000 -0.00982 -0.00946 2.03450 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10488 -0.00050 0.00000 -0.00329 -0.00371 2.10117 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04396 0.00053 0.00000 0.00982 0.00946 -2.03450 D16 -1.40593 0.00543 0.00000 0.07673 0.07696 -1.32897 D17 0.27362 0.00275 0.00000 0.05810 0.05841 0.33203 D18 3.02555 0.00524 0.00000 0.06045 0.06024 3.08580 D19 1.53680 0.00216 0.00000 0.03293 0.03284 1.56964 D20 -3.06684 -0.00052 0.00000 0.01429 0.01429 -3.05255 D21 -0.31490 0.00197 0.00000 0.01665 0.01612 -0.29878 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13435 -0.00103 0.00000 -0.01301 -0.01317 -2.14752 D24 2.10488 -0.00050 0.00000 -0.00325 -0.00371 2.10117 D25 -2.10488 0.00050 0.00000 0.00325 0.00371 -2.10117 D26 2.04396 -0.00053 0.00000 -0.00976 -0.00946 2.03450 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.13435 0.00103 0.00000 0.01301 0.01317 2.14752 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04396 0.00053 0.00000 0.00976 0.00946 -2.03450 D31 1.40593 -0.00543 0.00000 -0.07673 -0.07696 1.32897 D32 -1.53680 -0.00216 0.00000 -0.03293 -0.03284 -1.56964 D33 -3.02555 -0.00524 0.00000 -0.06045 -0.06024 -3.08580 D34 0.31490 -0.00197 0.00000 -0.01665 -0.01612 0.29878 D35 -0.27362 -0.00275 0.00000 -0.05810 -0.05841 -0.33203 D36 3.06684 0.00052 0.00000 -0.01429 -0.01429 3.05255 D37 -1.40593 0.00543 0.00000 0.07657 0.07696 -1.32897 D38 0.27362 0.00275 0.00000 0.05808 0.05841 0.33203 D39 3.02555 0.00524 0.00000 0.06000 0.06024 3.08580 D40 1.53680 0.00216 0.00000 0.03277 0.03284 1.56964 D41 -3.06684 -0.00052 0.00000 0.01427 0.01429 -3.05255 D42 -0.31490 0.00197 0.00000 0.01619 0.01612 -0.29878 Item Value Threshold Converged? Maximum Force 0.010300 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.172370 0.001800 NO RMS Displacement 0.051750 0.001200 NO Predicted change in Energy=-8.450373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237459 -1.186473 1.180395 2 6 0 0.441590 -0.003196 1.357080 3 6 0 -0.138474 1.231623 1.180395 4 6 0 -0.138474 1.231623 -1.180395 5 6 0 0.441590 -0.003196 -1.357080 6 6 0 -0.237459 -1.186473 -1.180395 7 1 0 1.514760 -0.047126 1.420216 8 1 0 0.242848 -2.124829 1.379263 9 1 0 -1.311177 -1.196553 1.194522 10 1 0 -1.207775 1.329429 1.194522 11 1 0 0.416922 2.127582 1.379263 12 1 0 0.416922 2.127582 -1.379263 13 1 0 -1.207775 1.329429 -1.194522 14 1 0 1.514760 -0.047126 -1.420216 15 1 0 -1.311177 -1.196553 -1.194522 16 1 0 0.242848 -2.124829 -1.379263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375671 0.000000 3 C 2.420121 1.375671 0.000000 4 C 3.380874 2.880977 2.360789 0.000000 5 C 2.880977 2.714161 2.880977 1.375671 0.000000 6 C 2.360789 2.880977 3.380874 2.420121 1.375671 7 H 2.103781 1.075922 2.103781 3.336399 2.977751 8 H 1.072733 2.131037 3.383892 4.238281 3.468199 9 H 1.073858 2.126668 2.696567 3.593258 3.317675 10 H 2.696567 2.126668 1.073858 2.606377 3.317675 11 H 3.383892 2.131037 1.072733 2.768222 3.468199 12 H 4.238281 3.468199 2.768222 1.072733 2.131037 13 H 3.593258 3.317675 2.606377 1.073858 2.126668 14 H 3.336399 2.977751 3.336399 2.103781 1.075922 15 H 2.606377 3.317675 3.593258 2.696567 2.126668 16 H 2.768222 3.468199 4.238281 3.383892 2.131037 6 7 8 9 10 6 C 0.000000 7 H 3.336399 0.000000 8 H 2.768222 2.436449 0.000000 9 H 2.606377 3.059091 1.819565 0.000000 10 H 3.593258 3.059091 3.751044 2.528097 0.000000 11 H 4.238281 2.436449 4.255973 3.751044 1.819565 12 H 3.383892 3.711023 5.071762 4.545390 3.146595 13 H 2.696567 4.017954 4.545390 3.478334 2.389044 14 H 2.103781 2.840433 3.711023 4.017954 4.017954 15 H 1.073858 4.017954 3.146595 2.389044 3.478334 16 H 1.072733 3.711023 2.758527 3.146595 4.545390 11 12 13 14 15 11 H 0.000000 12 H 2.758527 0.000000 13 H 3.146595 1.819565 0.000000 14 H 3.711023 2.436449 3.059091 0.000000 15 H 4.545390 3.751044 2.528097 3.059091 0.000000 16 H 5.071762 4.255973 3.751044 2.436449 1.819565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210061 1.180395 -0.190279 2 6 0 0.000000 1.357080 0.439805 3 6 0 1.210061 1.180395 -0.190279 4 6 0 1.210061 -1.180395 -0.190279 5 6 0 0.000000 -1.357080 0.439805 6 6 0 -1.210061 -1.180395 -0.190279 7 1 0 0.000000 1.420216 1.513873 8 1 0 -2.127986 1.379263 0.328006 9 1 0 -1.264049 1.194522 -1.262685 10 1 0 1.264049 1.194522 -1.262685 11 1 0 2.127986 1.379263 0.328006 12 1 0 2.127986 -1.379263 0.328006 13 1 0 1.264049 -1.194522 -1.262685 14 1 0 0.000000 -1.420216 1.513873 15 1 0 -1.264049 -1.194522 -1.262685 16 1 0 -2.127986 -1.379263 0.328006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4789252 3.4515372 2.2607293 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1500192547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.594127792 A.U. after 10 cycles Convg = 0.5728D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003098341 0.002317727 -0.012791609 2 6 -0.007030071 0.000287778 0.011611156 3 6 0.002898539 -0.002563211 -0.012791609 4 6 0.002898538 -0.002563211 0.012791609 5 6 -0.007030070 0.000287778 -0.011611156 6 6 0.003098341 0.002317727 0.012791609 7 1 -0.000416453 0.000017048 0.003238135 8 1 0.000312401 -0.000177744 -0.002777509 9 1 0.000408983 0.000064097 0.001127812 10 1 0.000402376 -0.000097311 0.001127812 11 1 0.000325883 0.000151616 -0.002777509 12 1 0.000325883 0.000151616 0.002777509 13 1 0.000402376 -0.000097311 -0.001127812 14 1 -0.000416453 0.000017048 -0.003238135 15 1 0.000408983 0.000064097 -0.001127812 16 1 0.000312401 -0.000177744 0.002777509 ------------------------------------------------------------------- Cartesian Forces: Max 0.012791609 RMS 0.004876605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007016661 RMS 0.002005912 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00596 0.01188 0.01619 0.01981 0.02013 Eigenvalues --- 0.03174 0.03329 0.03699 0.05183 0.05374 Eigenvalues --- 0.05761 0.06038 0.06301 0.06375 0.07044 Eigenvalues --- 0.07060 0.07782 0.07942 0.08021 0.08095 Eigenvalues --- 0.08964 0.09016 0.11294 0.14346 0.15532 Eigenvalues --- 0.15546 0.18514 0.22047 0.36057 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36127 0.36529 0.36541 0.39494 0.41406 Eigenvalues --- 0.43375 0.444121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D30 D15 D26 1 0.22162 0.22162 0.21834 0.21834 0.21834 D11 D29 D12 D25 D8 1 0.21834 0.21506 0.21506 0.21113 0.21113 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9703 Tangent TS vect // Eig F Eigenval 1 R1 0.04279 -0.00235 0.00000 0.03174 2 R2 -0.62472 0.57340 -0.01669 0.01188 3 R3 0.00269 0.00000 0.00000 0.01619 4 R4 0.00194 0.00000 0.00000 0.01981 5 R5 -0.04279 0.00235 0.00092 0.02013 6 R6 0.00000 0.00000 0.00000 0.00596 7 R7 0.62472 -0.57340 0.00158 0.03329 8 R8 -0.00194 0.00000 0.00000 0.03699 9 R9 -0.00269 0.00000 0.00000 0.05183 10 R10 -0.04279 0.00235 0.00000 0.05374 11 R11 -0.00269 0.00000 0.00000 0.05761 12 R12 -0.00194 0.00000 -0.00512 0.06038 13 R13 0.04279 -0.00235 0.00000 0.06301 14 R14 0.00000 0.00000 0.00000 0.06375 15 R15 0.00194 0.00000 0.00278 0.07044 16 R16 0.00269 0.00000 0.00000 0.07060 17 A1 0.11903 -0.11109 0.00000 0.07782 18 A2 -0.01610 0.00014 0.00000 0.07942 19 A3 -0.01447 0.02516 0.00091 0.08021 20 A4 -0.01206 -0.03527 0.00000 0.08095 21 A5 0.00985 0.01237 0.00000 0.08964 22 A6 -0.01473 0.02721 0.00000 0.09016 23 A7 0.00000 0.00000 -0.00068 0.11294 24 A8 -0.00517 -0.00313 0.00000 0.14346 25 A9 0.00517 0.00313 0.00000 0.15532 26 A10 -0.11903 0.11109 0.00000 0.15546 27 A11 0.01447 -0.02516 0.00000 0.18514 28 A12 0.01610 -0.00014 -0.00025 0.22047 29 A13 -0.00985 -0.01237 -0.00046 0.36057 30 A14 0.01206 0.03527 0.00000 0.36061 31 A15 0.01473 -0.02721 0.00000 0.36061 32 A16 -0.11903 0.11109 0.00000 0.36061 33 A17 0.01206 0.03527 0.00000 0.36119 34 A18 -0.00985 -0.01237 0.00000 0.36119 35 A19 0.01610 -0.00014 0.00000 0.36119 36 A20 0.01447 -0.02516 -0.00069 0.36127 37 A21 0.01473 -0.02721 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00029 0.36541 39 A23 0.00517 0.00313 0.00000 0.39494 40 A24 -0.00517 -0.00313 0.00000 0.41406 41 A25 0.11903 -0.11109 0.00000 0.43375 42 A26 0.00985 0.01237 -0.00601 0.44412 43 A27 -0.01206 -0.03527 0.000001000.00000 44 A28 -0.01447 0.02516 0.000001000.00000 45 A29 -0.01610 0.00014 0.000001000.00000 46 A30 -0.01473 0.02721 0.000001000.00000 47 D1 0.06250 -0.05833 0.000001000.00000 48 D2 0.06182 -0.05873 0.000001000.00000 49 D3 0.12097 -0.17358 0.000001000.00000 50 D4 0.12030 -0.17398 0.000001000.00000 51 D5 -0.01676 -0.01168 0.000001000.00000 52 D6 -0.01744 -0.01209 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00225 -0.01730 0.000001000.00000 55 D9 0.01649 -0.04399 0.000001000.00000 56 D10 -0.01649 0.04399 0.000001000.00000 57 D11 -0.01424 0.02669 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00225 0.01730 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01424 -0.02669 0.000001000.00000 62 D16 0.06250 -0.05833 0.000001000.00000 63 D17 -0.01676 -0.01168 0.000001000.00000 64 D18 0.12097 -0.17358 0.000001000.00000 65 D19 0.06182 -0.05873 0.000001000.00000 66 D20 -0.01744 -0.01209 0.000001000.00000 67 D21 0.12030 -0.17398 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01649 -0.04399 0.000001000.00000 70 D24 0.00225 -0.01730 0.000001000.00000 71 D25 -0.00225 0.01730 0.000001000.00000 72 D26 0.01424 -0.02669 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01649 0.04399 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01424 0.02669 0.000001000.00000 77 D31 -0.06250 0.05833 0.000001000.00000 78 D32 -0.06182 0.05873 0.000001000.00000 79 D33 -0.12097 0.17358 0.000001000.00000 80 D34 -0.12030 0.17398 0.000001000.00000 81 D35 0.01676 0.01168 0.000001000.00000 82 D36 0.01744 0.01209 0.000001000.00000 83 D37 -0.06250 0.05833 0.000001000.00000 84 D38 0.01676 0.01168 0.000001000.00000 85 D39 -0.12097 0.17358 0.000001000.00000 86 D40 -0.06182 0.05873 0.000001000.00000 87 D41 0.01744 0.01209 0.000001000.00000 88 D42 -0.12030 0.17398 0.000001000.00000 RFO step: Lambda0=3.174294473D-02 Lambda=-1.22015006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.05121285 RMS(Int)= 0.00156603 Iteration 2 RMS(Cart)= 0.00242359 RMS(Int)= 0.00023735 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00023731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023731 ClnCor: largest displacement from symmetrization is 9.25D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59964 -0.00283 0.00000 -0.00011 -0.00011 2.59953 R2 4.46124 -0.00702 0.00000 -0.19164 -0.19164 4.26961 R3 2.02717 -0.00022 0.00000 -0.00017 -0.00017 2.02700 R4 2.02930 -0.00039 0.00000 -0.00086 -0.00086 2.02844 R5 2.59964 -0.00283 0.00000 -0.00011 -0.00011 2.59953 R6 2.03320 -0.00023 0.00000 -0.00006 -0.00006 2.03314 R7 4.46124 -0.00702 0.00000 -0.19163 -0.19164 4.26961 R8 2.02930 -0.00039 0.00000 -0.00086 -0.00086 2.02844 R9 2.02717 -0.00022 0.00000 -0.00017 -0.00017 2.02700 R10 2.59964 -0.00283 0.00000 -0.00011 -0.00011 2.59953 R11 2.02717 -0.00022 0.00000 -0.00017 -0.00017 2.02700 R12 2.02930 -0.00039 0.00000 -0.00086 -0.00086 2.02844 R13 2.59964 -0.00283 0.00000 -0.00011 -0.00011 2.59953 R14 2.03320 -0.00023 0.00000 -0.00006 -0.00006 2.03314 R15 2.02930 -0.00039 0.00000 -0.00086 -0.00086 2.02844 R16 2.02717 -0.00022 0.00000 -0.00017 -0.00017 2.02700 A1 1.69959 0.00231 0.00000 0.05456 0.05441 1.75400 A2 2.10317 0.00019 0.00000 -0.00032 -0.00080 2.10237 A3 2.09432 -0.00035 0.00000 -0.00681 -0.00654 2.08777 A4 1.75726 -0.00069 0.00000 -0.00312 -0.00336 1.75390 A5 1.58395 -0.00200 0.00000 -0.02658 -0.02641 1.55754 A6 2.02309 0.00025 0.00000 -0.00336 -0.00359 2.01951 A7 2.15010 -0.00064 0.00000 -0.01378 -0.01437 2.13574 A8 2.05417 0.00004 0.00000 0.00048 -0.00010 2.05407 A9 2.05417 0.00004 0.00000 0.00048 -0.00010 2.05407 A10 1.69959 0.00231 0.00000 0.05456 0.05441 1.75400 A11 2.09432 -0.00035 0.00000 -0.00681 -0.00654 2.08777 A12 2.10317 0.00019 0.00000 -0.00032 -0.00080 2.10237 A13 1.58395 -0.00200 0.00000 -0.02658 -0.02641 1.55754 A14 1.75726 -0.00069 0.00000 -0.00312 -0.00336 1.75390 A15 2.02309 0.00025 0.00000 -0.00336 -0.00359 2.01951 A16 1.69959 0.00231 0.00000 0.05456 0.05441 1.75400 A17 1.75726 -0.00069 0.00000 -0.00312 -0.00336 1.75390 A18 1.58395 -0.00200 0.00000 -0.02658 -0.02641 1.55754 A19 2.10317 0.00019 0.00000 -0.00032 -0.00080 2.10237 A20 2.09432 -0.00035 0.00000 -0.00681 -0.00654 2.08777 A21 2.02309 0.00025 0.00000 -0.00336 -0.00359 2.01951 A22 2.15010 -0.00064 0.00000 -0.01378 -0.01437 2.13574 A23 2.05417 0.00004 0.00000 0.00048 -0.00010 2.05407 A24 2.05417 0.00004 0.00000 0.00048 -0.00010 2.05407 A25 1.69959 0.00231 0.00000 0.05456 0.05441 1.75400 A26 1.58395 -0.00200 0.00000 -0.02658 -0.02641 1.55754 A27 1.75726 -0.00069 0.00000 -0.00312 -0.00336 1.75390 A28 2.09432 -0.00035 0.00000 -0.00681 -0.00654 2.08777 A29 2.10317 0.00019 0.00000 -0.00032 -0.00080 2.10237 A30 2.02309 0.00025 0.00000 -0.00336 -0.00359 2.01951 D1 1.32897 -0.00427 0.00000 -0.10160 -0.10170 1.22727 D2 -1.56964 -0.00158 0.00000 -0.03990 -0.04004 -1.60969 D3 -3.08580 -0.00353 0.00000 -0.06966 -0.06961 3.12778 D4 0.29878 -0.00083 0.00000 -0.00797 -0.00795 0.29083 D5 -0.33203 -0.00323 0.00000 -0.10155 -0.10146 -0.43349 D6 3.05255 -0.00054 0.00000 -0.03985 -0.03980 3.01275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10117 0.00046 0.00000 0.00611 0.00648 -2.09469 D9 2.14752 0.00072 0.00000 0.01568 0.01596 2.16348 D10 -2.14752 -0.00072 0.00000 -0.01568 -0.01596 -2.16348 D11 2.03450 -0.00026 0.00000 -0.00956 -0.00948 2.02502 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10117 -0.00046 0.00000 -0.00611 -0.00648 2.09469 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03450 0.00026 0.00000 0.00956 0.00948 -2.02502 D16 -1.32897 0.00427 0.00000 0.10160 0.10170 -1.22727 D17 0.33203 0.00323 0.00000 0.10155 0.10146 0.43349 D18 3.08580 0.00353 0.00000 0.06966 0.06961 -3.12778 D19 1.56964 0.00158 0.00000 0.03990 0.04004 1.60969 D20 -3.05255 0.00054 0.00000 0.03985 0.03980 -3.01275 D21 -0.29878 0.00083 0.00000 0.00797 0.00795 -0.29083 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14752 -0.00072 0.00000 -0.01568 -0.01596 -2.16348 D24 2.10117 -0.00046 0.00000 -0.00611 -0.00648 2.09469 D25 -2.10117 0.00046 0.00000 0.00611 0.00648 -2.09469 D26 2.03450 -0.00026 0.00000 -0.00956 -0.00948 2.02502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.14752 0.00072 0.00000 0.01568 0.01596 2.16348 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03450 0.00026 0.00000 0.00956 0.00948 -2.02502 D31 1.32897 -0.00427 0.00000 -0.10160 -0.10170 1.22727 D32 -1.56964 -0.00158 0.00000 -0.03990 -0.04004 -1.60969 D33 -3.08580 -0.00353 0.00000 -0.06966 -0.06961 3.12778 D34 0.29878 -0.00083 0.00000 -0.00797 -0.00795 0.29083 D35 -0.33203 -0.00323 0.00000 -0.10155 -0.10146 -0.43349 D36 3.05255 -0.00054 0.00000 -0.03985 -0.03980 3.01275 D37 -1.32897 0.00427 0.00000 0.10160 0.10170 -1.22727 D38 0.33203 0.00323 0.00000 0.10155 0.10146 0.43349 D39 3.08580 0.00353 0.00000 0.06966 0.06961 -3.12778 D40 1.56964 0.00158 0.00000 0.03990 0.04004 1.60969 D41 -3.05255 0.00054 0.00000 0.03985 0.03980 -3.01275 D42 -0.29878 0.00083 0.00000 0.00797 0.00795 -0.29083 Item Value Threshold Converged? Maximum Force 0.007017 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.165517 0.001800 NO RMS Displacement 0.051215 0.001200 NO Predicted change in Energy=-6.595371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231110 -1.181943 1.129690 2 6 0 0.431521 -0.002784 1.380303 3 6 0 -0.132516 1.226590 1.129690 4 6 0 -0.132516 1.226590 -1.129690 5 6 0 0.431521 -0.002784 -1.380303 6 6 0 -0.231110 -1.181943 -1.129690 7 1 0 1.498935 -0.046479 1.507804 8 1 0 0.242921 -2.124129 1.324998 9 1 0 -1.304342 -1.194736 1.115461 10 1 0 -1.201111 1.327059 1.115461 11 1 0 0.416937 2.126879 1.324998 12 1 0 0.416937 2.126879 -1.324998 13 1 0 -1.201111 1.327059 -1.115461 14 1 0 1.498935 -0.046479 -1.507804 15 1 0 -1.304342 -1.194736 -1.115461 16 1 0 0.242921 -2.124129 -1.324998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375610 0.000000 3 C 2.410550 1.375610 0.000000 4 C 3.303869 2.851239 2.259380 0.000000 5 C 2.851239 2.760606 2.851239 1.375610 0.000000 6 C 2.259380 2.851239 3.303869 2.410550 1.375610 7 H 2.103641 1.075889 2.103641 3.352419 3.079358 8 H 1.072644 2.130430 3.377338 4.170583 3.443012 9 H 1.073402 2.122289 2.690017 3.503812 3.265395 10 H 2.690017 2.122289 1.073402 2.488512 3.265395 11 H 3.377338 2.130430 1.072644 2.671688 3.443012 12 H 4.170583 3.443012 2.671688 1.072644 2.130430 13 H 3.503812 3.265395 2.488512 1.073402 2.122289 14 H 3.352419 3.079358 3.352419 2.103641 1.075889 15 H 2.488512 3.265395 3.503812 2.690017 2.122289 16 H 2.671688 3.443012 4.170583 3.377338 2.130430 6 7 8 9 10 6 C 0.000000 7 H 3.352419 0.000000 8 H 2.671688 2.434670 0.000000 9 H 2.488512 3.054633 1.817058 0.000000 10 H 3.503812 3.054633 3.746976 2.523906 0.000000 11 H 4.170583 2.434670 4.254568 3.746976 1.817058 12 H 3.377338 3.730814 5.012368 4.466740 3.035397 13 H 2.690017 4.007290 4.466740 3.368548 2.230922 14 H 2.103641 3.015609 3.730814 4.007290 4.007290 15 H 1.073402 4.007290 3.035397 2.230922 3.368548 16 H 1.072644 3.730814 2.649997 3.035397 4.466740 11 12 13 14 15 11 H 0.000000 12 H 2.649997 0.000000 13 H 3.035397 1.817058 0.000000 14 H 3.730814 2.434670 3.054633 0.000000 15 H 4.466740 3.746976 2.523906 3.054633 0.000000 16 H 5.012368 4.254568 3.746976 2.434670 1.817058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205275 1.129690 -0.184607 2 6 0 0.000000 1.380303 0.429241 3 6 0 1.205275 1.129690 -0.184607 4 6 0 1.205275 -1.129690 -0.184607 5 6 0 0.000000 -1.380303 0.429241 6 6 0 -1.205275 -1.129690 -0.184607 7 1 0 0.000000 1.507804 1.497548 8 1 0 -2.127284 1.324998 0.327564 9 1 0 -1.261953 1.115461 -1.256417 10 1 0 1.261953 1.115461 -1.256417 11 1 0 2.127284 1.324998 0.327564 12 1 0 2.127284 -1.324998 0.327564 13 1 0 1.261953 -1.115461 -1.256417 14 1 0 0.000000 -1.507804 1.497548 15 1 0 -1.261953 -1.115461 -1.256417 16 1 0 -2.127284 -1.324998 0.327564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5219950 3.5835514 2.3177089 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0186406933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.600153395 A.U. after 10 cycles Convg = 0.7457D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001333439 -0.000261328 -0.009481166 2 6 -0.002854713 0.000116859 0.005273538 3 6 0.001350337 0.000151467 -0.009481166 4 6 0.001350337 0.000151467 0.009481166 5 6 -0.002854713 0.000116858 -0.005273538 6 6 0.001333439 -0.000261328 0.009481166 7 1 -0.000278025 0.000011381 0.002235711 8 1 0.000077431 -0.000256298 -0.000774685 9 1 0.000124087 -0.000313861 0.002454705 10 1 0.000149325 0.000302669 0.002454705 11 1 0.000098120 0.000249112 -0.000774685 12 1 0.000098120 0.000249112 0.000774685 13 1 0.000149325 0.000302669 -0.002454705 14 1 -0.000278025 0.000011381 -0.002235711 15 1 0.000124087 -0.000313862 -0.002454705 16 1 0.000077431 -0.000256298 0.000774685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481166 RMS 0.003150062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004046521 RMS 0.000992775 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00593 0.01459 0.01520 0.02011 0.02051 Eigenvalues --- 0.03178 0.03322 0.03869 0.05150 0.05171 Eigenvalues --- 0.06064 0.06065 0.06321 0.06336 0.06785 Eigenvalues --- 0.07140 0.07868 0.08070 0.08095 0.08225 Eigenvalues --- 0.08813 0.09366 0.11628 0.15132 0.15286 Eigenvalues --- 0.15287 0.18877 0.22007 0.36059 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36127 0.36529 0.36541 0.39425 0.41405 Eigenvalues --- 0.43238 0.445541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D27 D11 D26 D15 1 0.22047 0.22047 0.21713 0.21713 0.21713 D30 D12 D29 D8 D25 1 0.21713 0.21379 0.21379 0.21154 0.21154 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9611 Tangent TS vect // Eig F Eigenval 1 R1 0.04247 -0.00328 0.00000 0.03178 2 R2 -0.62473 0.56214 -0.00890 0.01459 3 R3 0.00269 0.00000 0.00000 0.01520 4 R4 0.00194 0.00000 0.00000 0.02011 5 R5 -0.04247 0.00328 -0.00121 0.02051 6 R6 0.00000 0.00000 0.00000 0.00593 7 R7 0.62473 -0.56214 0.00079 0.03322 8 R8 -0.00194 0.00000 0.00000 0.03869 9 R9 -0.00269 0.00000 0.00000 0.05150 10 R10 -0.04247 0.00328 0.00000 0.05171 11 R11 -0.00269 0.00000 0.00072 0.06064 12 R12 -0.00194 0.00000 0.00000 0.06065 13 R13 0.04247 -0.00328 0.00000 0.06321 14 R14 0.00000 0.00000 0.00000 0.06336 15 R15 0.00194 0.00000 0.00000 0.06785 16 R16 0.00269 0.00000 0.00010 0.07140 17 A1 0.11918 -0.10973 0.00000 0.07868 18 A2 -0.01842 -0.00325 0.00000 0.08070 19 A3 -0.01545 0.02949 0.00045 0.08095 20 A4 -0.01226 -0.03768 0.00000 0.08225 21 A5 0.01024 0.01604 0.00000 0.08813 22 A6 -0.01549 0.03048 0.00000 0.09366 23 A7 0.00000 0.00000 0.00146 0.11628 24 A8 -0.00459 -0.00417 0.00000 0.15132 25 A9 0.00459 0.00417 0.00000 0.15286 26 A10 -0.11918 0.10973 0.00000 0.15287 27 A11 0.01545 -0.02949 0.00000 0.18877 28 A12 0.01842 0.00325 0.00120 0.22007 29 A13 -0.01024 -0.01604 0.00019 0.36059 30 A14 0.01226 0.03768 0.00000 0.36061 31 A15 0.01549 -0.03048 0.00000 0.36061 32 A16 -0.11918 0.10973 0.00000 0.36061 33 A17 0.01226 0.03768 0.00000 0.36119 34 A18 -0.01024 -0.01604 0.00000 0.36119 35 A19 0.01842 0.00325 0.00000 0.36119 36 A20 0.01545 -0.02949 -0.00031 0.36127 37 A21 0.01549 -0.03048 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00004 0.36541 39 A23 0.00459 0.00417 0.00000 0.39425 40 A24 -0.00459 -0.00417 0.00000 0.41405 41 A25 0.11918 -0.10973 0.00000 0.43238 42 A26 0.01024 0.01604 0.00101 0.44554 43 A27 -0.01226 -0.03768 0.000001000.00000 44 A28 -0.01545 0.02949 0.000001000.00000 45 A29 -0.01842 -0.00325 0.000001000.00000 46 A30 -0.01549 0.03048 0.000001000.00000 47 D1 0.06173 -0.05684 0.000001000.00000 48 D2 0.06098 -0.05753 0.000001000.00000 49 D3 0.12101 -0.17948 0.000001000.00000 50 D4 0.12025 -0.18017 0.000001000.00000 51 D5 -0.01666 -0.01821 0.000001000.00000 52 D6 -0.01742 -0.01889 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00273 -0.02336 0.000001000.00000 55 D9 0.01741 -0.05480 0.000001000.00000 56 D10 -0.01741 0.05480 0.000001000.00000 57 D11 -0.01468 0.03144 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00273 0.02336 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01468 -0.03144 0.000001000.00000 62 D16 0.06173 -0.05684 0.000001000.00000 63 D17 -0.01666 -0.01821 0.000001000.00000 64 D18 0.12101 -0.17948 0.000001000.00000 65 D19 0.06098 -0.05753 0.000001000.00000 66 D20 -0.01742 -0.01889 0.000001000.00000 67 D21 0.12025 -0.18017 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01741 -0.05480 0.000001000.00000 70 D24 0.00273 -0.02336 0.000001000.00000 71 D25 -0.00273 0.02336 0.000001000.00000 72 D26 0.01468 -0.03144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01741 0.05480 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01468 0.03144 0.000001000.00000 77 D31 -0.06173 0.05684 0.000001000.00000 78 D32 -0.06098 0.05753 0.000001000.00000 79 D33 -0.12101 0.17948 0.000001000.00000 80 D34 -0.12025 0.18017 0.000001000.00000 81 D35 0.01666 0.01821 0.000001000.00000 82 D36 0.01742 0.01889 0.000001000.00000 83 D37 -0.06173 0.05684 0.000001000.00000 84 D38 0.01666 0.01821 0.000001000.00000 85 D39 -0.12101 0.17948 0.000001000.00000 86 D40 -0.06098 0.05753 0.000001000.00000 87 D41 0.01742 0.01889 0.000001000.00000 88 D42 -0.12025 0.18017 0.000001000.00000 RFO step: Lambda0=3.178247108D-02 Lambda=-4.30429792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.03825776 RMS(Int)= 0.00107967 Iteration 2 RMS(Cart)= 0.00165791 RMS(Int)= 0.00033420 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00033419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033419 ClnCor: largest displacement from symmetrization is 4.16D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59953 0.00066 0.00000 0.00837 0.00837 2.60789 R2 4.26961 -0.00405 0.00000 -0.19929 -0.19929 4.07032 R3 2.02700 0.00012 0.00000 0.00110 0.00110 2.02810 R4 2.02844 -0.00015 0.00000 -0.00057 -0.00057 2.02786 R5 2.59953 0.00066 0.00000 0.00837 0.00837 2.60789 R6 2.03314 -0.00001 0.00000 0.00029 0.00029 2.03343 R7 4.26961 -0.00405 0.00000 -0.19928 -0.19929 4.07032 R8 2.02844 -0.00015 0.00000 -0.00057 -0.00057 2.02786 R9 2.02700 0.00012 0.00000 0.00110 0.00110 2.02810 R10 2.59953 0.00066 0.00000 0.00837 0.00837 2.60789 R11 2.02700 0.00012 0.00000 0.00110 0.00110 2.02810 R12 2.02844 -0.00015 0.00000 -0.00057 -0.00057 2.02786 R13 2.59953 0.00066 0.00000 0.00837 0.00837 2.60789 R14 2.03314 -0.00001 0.00000 0.00029 0.00029 2.03343 R15 2.02844 -0.00015 0.00000 -0.00057 -0.00057 2.02786 R16 2.02700 0.00012 0.00000 0.00110 0.00110 2.02810 A1 1.75400 0.00067 0.00000 0.04299 0.04260 1.79660 A2 2.10237 0.00008 0.00000 -0.00507 -0.00594 2.09643 A3 2.08777 -0.00034 0.00000 -0.00949 -0.01030 2.07748 A4 1.75390 -0.00014 0.00000 0.00892 0.00903 1.76293 A5 1.55754 0.00053 0.00000 0.00876 0.00902 1.56656 A6 2.01951 -0.00018 0.00000 -0.01088 -0.01136 2.00814 A7 2.13574 0.00038 0.00000 -0.00857 -0.00902 2.12671 A8 2.05407 -0.00032 0.00000 -0.00121 -0.00140 2.05267 A9 2.05407 -0.00032 0.00000 -0.00121 -0.00140 2.05267 A10 1.75400 0.00067 0.00000 0.04299 0.04260 1.79660 A11 2.08777 -0.00034 0.00000 -0.00949 -0.01030 2.07748 A12 2.10237 0.00008 0.00000 -0.00507 -0.00594 2.09643 A13 1.55754 0.00053 0.00000 0.00876 0.00902 1.56656 A14 1.75390 -0.00014 0.00000 0.00892 0.00903 1.76293 A15 2.01951 -0.00018 0.00000 -0.01088 -0.01136 2.00814 A16 1.75400 0.00067 0.00000 0.04299 0.04260 1.79660 A17 1.75390 -0.00014 0.00000 0.00892 0.00903 1.76293 A18 1.55754 0.00053 0.00000 0.00876 0.00902 1.56656 A19 2.10237 0.00008 0.00000 -0.00507 -0.00594 2.09643 A20 2.08777 -0.00034 0.00000 -0.00949 -0.01030 2.07748 A21 2.01951 -0.00018 0.00000 -0.01088 -0.01136 2.00814 A22 2.13574 0.00038 0.00000 -0.00857 -0.00902 2.12671 A23 2.05407 -0.00032 0.00000 -0.00121 -0.00140 2.05267 A24 2.05407 -0.00032 0.00000 -0.00121 -0.00140 2.05267 A25 1.75400 0.00067 0.00000 0.04299 0.04260 1.79660 A26 1.55754 0.00053 0.00000 0.00876 0.00902 1.56656 A27 1.75390 -0.00014 0.00000 0.00892 0.00903 1.76293 A28 2.08777 -0.00034 0.00000 -0.00949 -0.01030 2.07748 A29 2.10237 0.00008 0.00000 -0.00507 -0.00594 2.09643 A30 2.01951 -0.00018 0.00000 -0.01088 -0.01136 2.00814 D1 1.22727 -0.00150 0.00000 -0.08222 -0.08240 1.14487 D2 -1.60969 -0.00049 0.00000 -0.04061 -0.04073 -1.65042 D3 3.12778 -0.00118 0.00000 -0.04385 -0.04411 3.08367 D4 0.29083 -0.00018 0.00000 -0.00224 -0.00244 0.28839 D5 -0.43349 -0.00243 0.00000 -0.11551 -0.11528 -0.54877 D6 3.01275 -0.00142 0.00000 -0.07390 -0.07361 2.93913 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09469 0.00018 0.00000 0.00394 0.00381 -2.09088 D9 2.16348 0.00026 0.00000 0.01262 0.01281 2.17629 D10 -2.16348 -0.00026 0.00000 -0.01262 -0.01281 -2.17629 D11 2.02502 -0.00009 0.00000 -0.00868 -0.00900 2.01602 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09469 -0.00018 0.00000 -0.00394 -0.00381 2.09088 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02502 0.00009 0.00000 0.00868 0.00900 -2.01602 D16 -1.22727 0.00150 0.00000 0.08222 0.08240 -1.14487 D17 0.43349 0.00243 0.00000 0.11551 0.11528 0.54877 D18 -3.12778 0.00118 0.00000 0.04385 0.04411 -3.08367 D19 1.60969 0.00049 0.00000 0.04061 0.04073 1.65042 D20 -3.01275 0.00142 0.00000 0.07390 0.07361 -2.93913 D21 -0.29083 0.00018 0.00000 0.00224 0.00244 -0.28839 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16348 -0.00026 0.00000 -0.01262 -0.01281 -2.17629 D24 2.09469 -0.00018 0.00000 -0.00394 -0.00381 2.09088 D25 -2.09469 0.00018 0.00000 0.00394 0.00381 -2.09088 D26 2.02502 -0.00009 0.00000 -0.00868 -0.00900 2.01602 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16348 0.00026 0.00000 0.01262 0.01281 2.17629 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02502 0.00009 0.00000 0.00868 0.00900 -2.01602 D31 1.22727 -0.00150 0.00000 -0.08222 -0.08240 1.14487 D32 -1.60969 -0.00049 0.00000 -0.04061 -0.04073 -1.65042 D33 3.12778 -0.00118 0.00000 -0.04385 -0.04411 3.08367 D34 0.29083 -0.00018 0.00000 -0.00224 -0.00244 0.28839 D35 -0.43349 -0.00243 0.00000 -0.11551 -0.11528 -0.54877 D36 3.01275 -0.00142 0.00000 -0.07390 -0.07361 2.93913 D37 -1.22727 0.00150 0.00000 0.08222 0.08240 -1.14487 D38 0.43349 0.00243 0.00000 0.11551 0.11528 0.54877 D39 -3.12778 0.00118 0.00000 0.04385 0.04411 -3.08367 D40 1.60969 0.00049 0.00000 0.04061 0.04073 1.65042 D41 -3.01275 0.00142 0.00000 0.07390 0.07361 -2.93913 D42 -0.29083 0.00018 0.00000 0.00224 0.00244 -0.28839 Item Value Threshold Converged? Maximum Force 0.004047 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.120375 0.001800 NO RMS Displacement 0.038334 0.001200 NO Predicted change in Energy=-2.580684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225442 -1.183042 1.076960 2 6 0 0.418591 -0.002254 1.385939 3 6 0 -0.126777 1.227221 1.076960 4 6 0 -0.126777 1.227221 -1.076960 5 6 0 0.418591 -0.002254 -1.385939 6 6 0 -0.225442 -1.183042 -1.076960 7 1 0 1.477627 -0.045606 1.571504 8 1 0 0.247878 -2.124200 1.281900 9 1 0 -1.298299 -1.205312 1.072415 10 1 0 -1.194225 1.337105 1.072415 11 1 0 0.421883 2.126544 1.281899 12 1 0 0.421883 2.126544 -1.281900 13 1 0 -1.194225 1.337105 -1.072415 14 1 0 1.477627 -0.045606 -1.571504 15 1 0 -1.298299 -1.205312 -1.072415 16 1 0 0.247878 -2.124200 -1.281899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380038 0.000000 3 C 2.412282 1.380038 0.000000 4 C 3.233957 2.806226 2.153920 0.000000 5 C 2.806226 2.771877 2.806226 1.380038 0.000000 6 C 2.153920 2.806226 3.233957 2.412282 1.380038 7 H 2.106841 1.076045 2.106841 3.347920 3.141641 8 H 1.073224 2.131342 3.378519 4.115411 3.413086 9 H 1.073098 2.119754 2.699945 3.451014 3.230876 10 H 2.699945 2.119754 1.073098 2.402360 3.230876 11 H 3.378519 2.131342 1.073224 2.583414 3.413086 12 H 4.115411 3.413086 2.583414 1.073224 2.131342 13 H 3.451014 3.230876 2.402360 1.073098 2.119754 14 H 3.347920 3.141641 3.347920 2.106841 1.076045 15 H 2.402360 3.230876 3.451014 2.699945 2.119754 16 H 2.583414 3.413086 4.115411 3.378519 2.131342 6 7 8 9 10 6 C 0.000000 7 H 3.347920 0.000000 8 H 2.583414 2.432428 0.000000 9 H 2.402360 3.049553 1.810774 0.000000 10 H 3.451014 3.049553 3.755553 2.544546 0.000000 11 H 4.115411 2.432428 4.254304 3.755553 1.810774 12 H 3.378519 3.738281 4.967108 4.427538 2.962738 13 H 2.699945 4.005121 4.427538 3.327914 2.144830 14 H 2.106841 3.143008 3.738281 4.005121 4.005121 15 H 1.073098 4.005121 2.962738 2.144830 3.327914 16 H 1.073224 3.738281 2.563799 2.962738 4.427538 11 12 13 14 15 11 H 0.000000 12 H 2.563799 0.000000 13 H 2.962738 1.810774 0.000000 14 H 3.738281 2.432428 3.049553 0.000000 15 H 4.427538 3.755553 2.544546 3.049553 0.000000 16 H 4.967108 4.254304 3.755553 2.432428 1.810774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206141 1.076960 -0.178567 2 6 0 0.000000 1.385939 0.416631 3 6 0 1.206141 1.076960 -0.178567 4 6 0 1.206141 -1.076960 -0.178567 5 6 0 0.000000 -1.385939 0.416631 6 6 0 -1.206141 -1.076960 -0.178567 7 1 0 0.000000 1.571504 1.476554 8 1 0 -2.127152 1.281899 0.332851 9 1 0 -1.272273 1.072415 -1.249616 10 1 0 1.272273 1.072415 -1.249616 11 1 0 2.127152 1.281899 0.332851 12 1 0 2.127152 -1.281899 0.332851 13 1 0 1.272273 -1.072415 -1.249616 14 1 0 0.000000 -1.571504 1.476554 15 1 0 -1.272273 -1.072415 -1.249616 16 1 0 -2.127152 -1.281899 0.332851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357223 3.7480578 2.3770646 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8107363348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602482854 A.U. after 10 cycles Convg = 0.6952D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524723 0.000829826 -0.002784829 2 6 -0.000804855 0.000032947 0.003373155 3 6 0.000455143 -0.000869937 -0.002784829 4 6 0.000455143 -0.000869937 0.002784829 5 6 -0.000804855 0.000032947 -0.003373155 6 6 0.000524723 0.000829826 0.002784829 7 1 0.000079119 -0.000003239 0.000072693 8 1 0.000207739 -0.000042544 0.000337631 9 1 -0.000348350 -0.000283162 0.002347213 10 1 -0.000324041 0.000310686 0.002347213 11 1 0.000210521 0.000025423 0.000337631 12 1 0.000210521 0.000025422 -0.000337631 13 1 -0.000324041 0.000310686 -0.002347213 14 1 0.000079119 -0.000003239 -0.000072693 15 1 -0.000348350 -0.000283162 -0.002347213 16 1 0.000207739 -0.000042544 -0.000337631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373155 RMS 0.001310484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001668626 RMS 0.000639047 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.01375 0.01437 0.02034 0.02102 Eigenvalues --- 0.03193 0.03513 0.04028 0.04918 0.05204 Eigenvalues --- 0.05963 0.06336 0.06393 0.06399 0.06590 Eigenvalues --- 0.07189 0.07846 0.08179 0.08217 0.08322 Eigenvalues --- 0.08778 0.09733 0.11892 0.15086 0.15103 Eigenvalues --- 0.15793 0.19211 0.21955 0.36060 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36130 0.36529 0.36541 0.39308 0.41411 Eigenvalues --- 0.43104 0.445571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D26 D11 D30 1 0.21915 0.21915 0.21576 0.21576 0.21576 D15 D29 D12 D25 D8 1 0.21576 0.21238 0.21238 0.21123 0.21123 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9511 Tangent TS vect // Eig F Eigenval 1 R1 0.04209 -0.00401 0.00000 0.03193 2 R2 -0.62524 0.55295 -0.00260 0.01375 3 R3 0.00269 0.00000 0.00000 0.01437 4 R4 0.00194 0.00000 0.00000 0.02034 5 R5 -0.04209 0.00401 0.00022 0.02102 6 R6 0.00000 0.00000 0.00000 0.00598 7 R7 0.62524 -0.55295 0.00245 0.03513 8 R8 -0.00194 0.00000 0.00000 0.04028 9 R9 -0.00269 0.00000 0.00000 0.04918 10 R10 -0.04209 0.00401 0.00000 0.05204 11 R11 -0.00269 0.00000 0.00088 0.05963 12 R12 -0.00194 0.00000 0.00000 0.06336 13 R13 0.04209 -0.00401 0.00000 0.06393 14 R14 0.00000 0.00000 0.00000 0.06399 15 R15 0.00194 0.00000 0.00000 0.06590 16 R16 0.00269 0.00000 0.00347 0.07189 17 A1 0.11929 -0.10842 0.00000 0.07846 18 A2 -0.02195 -0.00569 0.00000 0.08179 19 A3 -0.01929 0.03471 0.00234 0.08217 20 A4 -0.01164 -0.03821 0.00000 0.08322 21 A5 0.01050 0.02236 0.00000 0.08778 22 A6 -0.01699 0.03476 0.00000 0.09733 23 A7 0.00000 0.00000 0.00190 0.11892 24 A8 -0.00395 -0.00505 0.00000 0.15086 25 A9 0.00395 0.00505 0.00000 0.15103 26 A10 -0.11929 0.10842 0.00000 0.15793 27 A11 0.01929 -0.03471 0.00000 0.19211 28 A12 0.02195 0.00569 -0.00064 0.21955 29 A13 -0.01050 -0.02236 0.00040 0.36060 30 A14 0.01164 0.03821 0.00000 0.36061 31 A15 0.01699 -0.03476 0.00000 0.36061 32 A16 -0.11929 0.10842 0.00000 0.36061 33 A17 0.01164 0.03821 0.00000 0.36119 34 A18 -0.01050 -0.02236 0.00000 0.36119 35 A19 0.02195 0.00569 0.00000 0.36119 36 A20 0.01929 -0.03471 0.00068 0.36130 37 A21 0.01699 -0.03476 0.00000 0.36529 38 A22 0.00000 0.00000 0.00015 0.36541 39 A23 0.00395 0.00505 0.00000 0.39308 40 A24 -0.00395 -0.00505 0.00000 0.41411 41 A25 0.11929 -0.10842 0.00000 0.43104 42 A26 0.01050 0.02236 -0.00043 0.44557 43 A27 -0.01164 -0.03821 0.000001000.00000 44 A28 -0.01929 0.03471 0.000001000.00000 45 A29 -0.02195 -0.00569 0.000001000.00000 46 A30 -0.01699 0.03476 0.000001000.00000 47 D1 0.06040 -0.05490 0.000001000.00000 48 D2 0.05965 -0.05585 0.000001000.00000 49 D3 0.12029 -0.18226 0.000001000.00000 50 D4 0.11954 -0.18321 0.000001000.00000 51 D5 -0.01632 -0.02805 0.000001000.00000 52 D6 -0.01707 -0.02900 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00208 -0.02802 0.000001000.00000 55 D9 0.01824 -0.06497 0.000001000.00000 56 D10 -0.01824 0.06497 0.000001000.00000 57 D11 -0.01616 0.03695 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00208 0.02802 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01616 -0.03695 0.000001000.00000 62 D16 0.06040 -0.05490 0.000001000.00000 63 D17 -0.01632 -0.02805 0.000001000.00000 64 D18 0.12029 -0.18226 0.000001000.00000 65 D19 0.05965 -0.05585 0.000001000.00000 66 D20 -0.01707 -0.02900 0.000001000.00000 67 D21 0.11954 -0.18321 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01824 -0.06497 0.000001000.00000 70 D24 0.00208 -0.02802 0.000001000.00000 71 D25 -0.00208 0.02802 0.000001000.00000 72 D26 0.01616 -0.03695 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01824 0.06497 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01616 0.03695 0.000001000.00000 77 D31 -0.06040 0.05490 0.000001000.00000 78 D32 -0.05965 0.05585 0.000001000.00000 79 D33 -0.12029 0.18226 0.000001000.00000 80 D34 -0.11954 0.18321 0.000001000.00000 81 D35 0.01632 0.02805 0.000001000.00000 82 D36 0.01707 0.02900 0.000001000.00000 83 D37 -0.06040 0.05490 0.000001000.00000 84 D38 0.01632 0.02805 0.000001000.00000 85 D39 -0.12029 0.18226 0.000001000.00000 86 D40 -0.05965 0.05585 0.000001000.00000 87 D41 0.01707 0.02900 0.000001000.00000 88 D42 -0.11954 0.18321 0.000001000.00000 RFO step: Lambda0=3.193221523D-02 Lambda=-9.07186797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01962584 RMS(Int)= 0.00028614 Iteration 2 RMS(Cart)= 0.00030798 RMS(Int)= 0.00016846 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016846 ClnCor: largest displacement from symmetrization is 4.64D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60789 -0.00022 0.00000 0.00151 0.00151 2.60941 R2 4.07032 0.00162 0.00000 0.01361 0.01361 4.08393 R3 2.02810 0.00019 0.00000 0.00083 0.00083 2.02893 R4 2.02786 0.00034 0.00000 0.00127 0.00127 2.02913 R5 2.60789 -0.00022 0.00000 0.00151 0.00151 2.60941 R6 2.03343 0.00009 0.00000 0.00055 0.00055 2.03398 R7 4.07032 0.00162 0.00000 0.01362 0.01361 4.08393 R8 2.02786 0.00034 0.00000 0.00127 0.00127 2.02913 R9 2.02810 0.00019 0.00000 0.00083 0.00083 2.02893 R10 2.60789 -0.00022 0.00000 0.00151 0.00151 2.60941 R11 2.02810 0.00019 0.00000 0.00083 0.00083 2.02893 R12 2.02786 0.00034 0.00000 0.00127 0.00127 2.02913 R13 2.60789 -0.00022 0.00000 0.00151 0.00151 2.60941 R14 2.03343 0.00009 0.00000 0.00055 0.00055 2.03398 R15 2.02786 0.00034 0.00000 0.00127 0.00127 2.02913 R16 2.02810 0.00019 0.00000 0.00083 0.00083 2.02893 A1 1.79660 0.00005 0.00000 0.01622 0.01615 1.81275 A2 2.09643 -0.00026 0.00000 -0.00897 -0.00918 2.08725 A3 2.07748 -0.00031 0.00000 -0.00457 -0.00513 2.07235 A4 1.76293 -0.00001 0.00000 0.00239 0.00252 1.76546 A5 1.56656 0.00154 0.00000 0.02649 0.02650 1.59306 A6 2.00814 -0.00014 0.00000 -0.00752 -0.00785 2.00030 A7 2.12671 -0.00034 0.00000 -0.00238 -0.00256 2.12415 A8 2.05267 0.00009 0.00000 -0.00309 -0.00320 2.04947 A9 2.05267 0.00009 0.00000 -0.00309 -0.00320 2.04947 A10 1.79660 0.00005 0.00000 0.01622 0.01615 1.81275 A11 2.07748 -0.00031 0.00000 -0.00457 -0.00513 2.07235 A12 2.09643 -0.00026 0.00000 -0.00897 -0.00918 2.08725 A13 1.56656 0.00154 0.00000 0.02649 0.02650 1.59306 A14 1.76293 -0.00001 0.00000 0.00239 0.00252 1.76546 A15 2.00814 -0.00014 0.00000 -0.00752 -0.00785 2.00030 A16 1.79660 0.00005 0.00000 0.01622 0.01615 1.81275 A17 1.76293 -0.00001 0.00000 0.00239 0.00252 1.76546 A18 1.56656 0.00154 0.00000 0.02649 0.02650 1.59306 A19 2.09643 -0.00026 0.00000 -0.00897 -0.00918 2.08725 A20 2.07748 -0.00031 0.00000 -0.00457 -0.00513 2.07235 A21 2.00814 -0.00014 0.00000 -0.00752 -0.00785 2.00030 A22 2.12671 -0.00034 0.00000 -0.00238 -0.00256 2.12415 A23 2.05267 0.00009 0.00000 -0.00309 -0.00320 2.04947 A24 2.05267 0.00009 0.00000 -0.00309 -0.00320 2.04947 A25 1.79660 0.00005 0.00000 0.01622 0.01615 1.81275 A26 1.56656 0.00154 0.00000 0.02649 0.02650 1.59306 A27 1.76293 -0.00001 0.00000 0.00239 0.00252 1.76546 A28 2.07748 -0.00031 0.00000 -0.00457 -0.00513 2.07235 A29 2.09643 -0.00026 0.00000 -0.00897 -0.00918 2.08725 A30 2.00814 -0.00014 0.00000 -0.00752 -0.00785 2.00030 D1 1.14487 0.00008 0.00000 -0.03245 -0.03249 1.11238 D2 -1.65042 0.00060 0.00000 -0.00380 -0.00382 -1.65423 D3 3.08367 -0.00002 0.00000 -0.02216 -0.02229 3.06139 D4 0.28839 0.00050 0.00000 0.00650 0.00639 0.29478 D5 -0.54877 -0.00167 0.00000 -0.07194 -0.07183 -0.62060 D6 2.93913 -0.00115 0.00000 -0.04328 -0.04316 2.89597 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09088 -0.00009 0.00000 -0.00428 -0.00448 -2.09536 D9 2.17629 -0.00027 0.00000 -0.00246 -0.00257 2.17373 D10 -2.17629 0.00027 0.00000 0.00246 0.00257 -2.17373 D11 2.01602 0.00018 0.00000 -0.00182 -0.00191 2.01410 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09088 0.00009 0.00000 0.00428 0.00448 2.09536 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01602 -0.00018 0.00000 0.00182 0.00191 -2.01410 D16 -1.14487 -0.00008 0.00000 0.03246 0.03249 -1.11238 D17 0.54877 0.00167 0.00000 0.07194 0.07183 0.62060 D18 -3.08367 0.00002 0.00000 0.02216 0.02229 -3.06139 D19 1.65042 -0.00060 0.00000 0.00380 0.00382 1.65423 D20 -2.93913 0.00115 0.00000 0.04328 0.04316 -2.89597 D21 -0.28839 -0.00050 0.00000 -0.00650 -0.00639 -0.29478 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17629 0.00027 0.00000 0.00246 0.00257 -2.17373 D24 2.09088 0.00009 0.00000 0.00428 0.00448 2.09536 D25 -2.09088 -0.00009 0.00000 -0.00428 -0.00448 -2.09536 D26 2.01602 0.00018 0.00000 -0.00182 -0.00191 2.01410 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17629 -0.00027 0.00000 -0.00246 -0.00257 2.17373 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01602 -0.00018 0.00000 0.00182 0.00191 -2.01410 D31 1.14487 0.00008 0.00000 -0.03246 -0.03249 1.11238 D32 -1.65042 0.00060 0.00000 -0.00380 -0.00382 -1.65423 D33 3.08367 -0.00002 0.00000 -0.02216 -0.02229 3.06139 D34 0.28839 0.00050 0.00000 0.00650 0.00639 0.29478 D35 -0.54877 -0.00167 0.00000 -0.07194 -0.07183 -0.62060 D36 2.93913 -0.00115 0.00000 -0.04328 -0.04316 2.89597 D37 -1.14487 -0.00008 0.00000 0.03245 0.03249 -1.11238 D38 0.54877 0.00167 0.00000 0.07194 0.07183 0.62060 D39 -3.08367 0.00002 0.00000 0.02216 0.02229 -3.06139 D40 1.65042 -0.00060 0.00000 0.00380 0.00382 1.65423 D41 -2.93913 0.00115 0.00000 0.04328 0.04316 -2.89597 D42 -0.28839 -0.00050 0.00000 -0.00650 -0.00639 -0.29478 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.068031 0.001800 NO RMS Displacement 0.019679 0.001200 NO Predicted change in Energy=-4.693859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224964 -1.182900 1.080562 2 6 0 0.409418 -0.001879 1.411415 3 6 0 -0.126312 1.227041 1.080562 4 6 0 -0.126312 1.227041 -1.080562 5 6 0 0.409418 -0.001879 -1.411415 6 6 0 -0.224964 -1.182900 -1.080562 7 1 0 1.466857 -0.045165 1.607504 8 1 0 0.256738 -2.119695 1.288245 9 1 0 -1.297931 -1.216859 1.104467 10 1 0 -1.192914 1.348584 1.104467 11 1 0 0.430345 2.121331 1.288245 12 1 0 0.430345 2.121331 -1.288245 13 1 0 -1.192914 1.348584 -1.104467 14 1 0 1.466857 -0.045166 -1.607504 15 1 0 -1.297931 -1.216859 -1.104467 16 1 0 0.256738 -2.119695 -1.288245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380839 0.000000 3 C 2.411960 1.380839 0.000000 4 C 3.238519 2.829700 2.161124 0.000000 5 C 2.829700 2.822830 2.829700 1.380839 0.000000 6 C 2.161124 2.829700 3.238519 2.411960 1.380839 7 H 2.105794 1.076338 2.105794 3.373781 3.199051 8 H 1.073663 2.126882 3.374982 4.118084 3.434621 9 H 1.073770 2.117884 2.710334 3.481334 3.274275 10 H 2.710334 2.117884 1.073770 2.434494 3.274275 11 H 3.374982 2.126882 1.073663 2.592464 3.434621 12 H 4.118084 3.434621 2.592464 1.073663 2.126882 13 H 3.481334 3.274275 2.434494 1.073770 2.117884 14 H 3.373781 3.199051 3.373781 2.105794 1.076338 15 H 2.434494 3.274275 3.481334 2.710334 2.117884 16 H 2.592464 3.434621 4.118084 3.374982 2.126882 6 7 8 9 10 6 C 0.000000 7 H 3.373781 0.000000 8 H 2.592464 2.422806 0.000000 9 H 2.434494 3.044662 1.807175 0.000000 10 H 3.481334 3.044662 3.763539 2.567592 0.000000 11 H 4.118084 2.422806 4.244577 3.763539 1.807175 12 H 3.374982 3.762104 4.965354 4.455953 2.992854 13 H 2.710334 4.046197 4.455953 3.387021 2.208933 14 H 2.105794 3.215009 3.762104 4.046197 4.046197 15 H 1.073770 4.046197 2.992854 2.208933 3.387021 16 H 1.073663 3.762104 2.576490 2.992854 4.455953 11 12 13 14 15 11 H 0.000000 12 H 2.576490 0.000000 13 H 2.992854 1.807175 0.000000 14 H 3.762104 2.422806 3.044662 0.000000 15 H 4.455953 3.763539 2.567592 3.044662 0.000000 16 H 4.965354 4.244577 3.763539 2.422806 1.807175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205980 1.080562 -0.176305 2 6 0 0.000000 1.411415 0.409241 3 6 0 1.205980 1.080562 -0.176305 4 6 0 1.205980 -1.080562 -0.176305 5 6 0 0.000000 -1.411415 0.409241 6 6 0 -1.205980 -1.080562 -0.176305 7 1 0 0.000000 1.607504 1.467566 8 1 0 -2.122289 1.288245 0.343309 9 1 0 -1.283796 1.104467 -1.246985 10 1 0 1.283796 1.104467 -1.246985 11 1 0 2.122289 1.288245 0.343309 12 1 0 2.122289 -1.288245 0.343309 13 1 0 1.283796 -1.104467 -1.246985 14 1 0 0.000000 -1.607504 1.467566 15 1 0 -1.283796 -1.104467 -1.246985 16 1 0 -2.122289 -1.288245 0.343309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446537 3.6818320 2.3474968 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0447616902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602489081 A.U. after 9 cycles Convg = 0.9717D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000984333 -0.000968441 -0.000334119 2 6 0.002444276 -0.000100057 -0.004647591 3 6 -0.000901886 0.001045654 -0.000334119 4 6 -0.000901886 0.001045654 0.000334119 5 6 0.002444276 -0.000100057 0.004647591 6 6 -0.000984333 -0.000968441 0.000334119 7 1 0.000201220 -0.000008237 -0.000379119 8 1 0.000080400 -0.000264573 -0.000076839 9 1 -0.000475579 -0.000099532 -0.001134859 10 1 -0.000465853 0.000138070 -0.001134859 11 1 0.000101756 0.000257116 -0.000076839 12 1 0.000101756 0.000257116 0.000076839 13 1 -0.000465853 0.000138070 0.001134859 14 1 0.000201220 -0.000008237 0.000379119 15 1 -0.000475579 -0.000099532 0.001134859 16 1 0.000080400 -0.000264573 0.000076839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647591 RMS 0.001207933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004059172 RMS 0.000864547 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00573 0.00590 0.01407 0.02053 0.02169 Eigenvalues --- 0.03217 0.04138 0.04801 0.05258 0.05284 Eigenvalues --- 0.06298 0.06463 0.06481 0.06656 0.06683 Eigenvalues --- 0.07364 0.07870 0.08222 0.08322 0.08731 Eigenvalues --- 0.08989 0.09872 0.11972 0.14945 0.14969 Eigenvalues --- 0.16021 0.19304 0.22315 0.36061 0.36061 Eigenvalues --- 0.36061 0.36063 0.36119 0.36119 0.36119 Eigenvalues --- 0.36146 0.36529 0.36542 0.39399 0.41487 Eigenvalues --- 0.43049 0.447231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D38 D5 1 0.45792 0.45792 -0.26583 -0.26583 0.26583 D35 D20 D41 D6 D36 1 0.26583 -0.17709 -0.17709 0.17709 0.17709 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9481 Tangent TS vect // Eig F Eigenval 1 R1 0.04189 -0.00436 0.00000 0.03217 2 R2 -0.62558 0.55196 0.00000 0.00590 3 R3 0.00269 0.00000 0.00000 0.01407 4 R4 0.00194 0.00000 0.00000 0.02053 5 R5 -0.04189 0.00436 0.00050 0.02169 6 R6 0.00000 0.00000 -0.00074 0.00573 7 R7 0.62558 -0.55196 0.00000 0.04138 8 R8 -0.00194 0.00000 0.00000 0.04801 9 R9 -0.00269 0.00000 0.00229 0.05258 10 R10 -0.04189 0.00436 0.00000 0.05284 11 R11 -0.00269 0.00000 0.00000 0.06298 12 R12 -0.00194 0.00000 0.00000 0.06463 13 R13 0.04189 -0.00436 0.00000 0.06481 14 R14 0.00000 0.00000 0.00340 0.06656 15 R15 0.00194 0.00000 0.00000 0.06683 16 R16 0.00269 0.00000 -0.00240 0.07364 17 A1 0.11950 -0.10852 0.00000 0.07870 18 A2 -0.02358 -0.00613 0.00000 0.08222 19 A3 -0.02296 0.03697 0.00000 0.08322 20 A4 -0.01070 -0.03723 0.00000 0.08731 21 A5 0.01036 0.02632 -0.00450 0.08989 22 A6 -0.01801 0.03670 0.00000 0.09872 23 A7 0.00000 0.00000 -0.00095 0.11972 24 A8 -0.00352 -0.00566 0.00000 0.14945 25 A9 0.00352 0.00566 0.00000 0.14969 26 A10 -0.11950 0.10852 0.00000 0.16021 27 A11 0.02296 -0.03697 0.00000 0.19304 28 A12 0.02358 0.00613 0.00363 0.22315 29 A13 -0.01036 -0.02632 0.00000 0.36061 30 A14 0.01070 0.03723 0.00000 0.36061 31 A15 0.01801 -0.03670 0.00000 0.36061 32 A16 -0.11950 0.10852 0.00042 0.36063 33 A17 0.01070 0.03723 0.00000 0.36119 34 A18 -0.01036 -0.02632 0.00000 0.36119 35 A19 0.02358 0.00613 0.00000 0.36119 36 A20 0.02296 -0.03697 0.00101 0.36146 37 A21 0.01801 -0.03670 0.00000 0.36529 38 A22 0.00000 0.00000 0.00023 0.36542 39 A23 0.00352 0.00566 0.00000 0.39399 40 A24 -0.00352 -0.00566 0.00000 0.41487 41 A25 0.11950 -0.10852 0.00000 0.43049 42 A26 0.01036 0.02632 0.00260 0.44723 43 A27 -0.01070 -0.03723 0.000001000.00000 44 A28 -0.02296 0.03697 0.000001000.00000 45 A29 -0.02358 -0.00613 0.000001000.00000 46 A30 -0.01801 0.03670 0.000001000.00000 47 D1 0.05976 -0.05427 0.000001000.00000 48 D2 0.05905 -0.05543 0.000001000.00000 49 D3 0.11955 -0.18080 0.000001000.00000 50 D4 0.11883 -0.18195 0.000001000.00000 51 D5 -0.01598 -0.03348 0.000001000.00000 52 D6 -0.01670 -0.03463 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00074 -0.02814 0.000001000.00000 55 D9 0.01812 -0.06742 0.000001000.00000 56 D10 -0.01812 0.06742 0.000001000.00000 57 D11 -0.01738 0.03928 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00074 0.02814 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01738 -0.03928 0.000001000.00000 62 D16 0.05976 -0.05427 0.000001000.00000 63 D17 -0.01598 -0.03348 0.000001000.00000 64 D18 0.11955 -0.18080 0.000001000.00000 65 D19 0.05905 -0.05543 0.000001000.00000 66 D20 -0.01670 -0.03463 0.000001000.00000 67 D21 0.11883 -0.18195 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01812 -0.06742 0.000001000.00000 70 D24 0.00074 -0.02814 0.000001000.00000 71 D25 -0.00074 0.02814 0.000001000.00000 72 D26 0.01738 -0.03928 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01812 0.06742 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01738 0.03928 0.000001000.00000 77 D31 -0.05976 0.05427 0.000001000.00000 78 D32 -0.05905 0.05543 0.000001000.00000 79 D33 -0.11955 0.18080 0.000001000.00000 80 D34 -0.11883 0.18195 0.000001000.00000 81 D35 0.01598 0.03348 0.000001000.00000 82 D36 0.01670 0.03463 0.000001000.00000 83 D37 -0.05976 0.05427 0.000001000.00000 84 D38 0.01598 0.03348 0.000001000.00000 85 D39 -0.11955 0.18080 0.000001000.00000 86 D40 -0.05905 0.05543 0.000001000.00000 87 D41 0.01670 0.03463 0.000001000.00000 88 D42 -0.11883 0.18195 0.000001000.00000 RFO step: Lambda0=3.216650949D-02 Lambda=-7.52922856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01901433 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001255 ClnCor: largest displacement from symmetrization is 3.19D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60941 0.00117 0.00000 0.00337 0.00337 2.61277 R2 4.08393 -0.00406 0.00000 -0.10057 -0.10057 3.98336 R3 2.02893 0.00025 0.00000 0.00105 0.00105 2.02998 R4 2.02913 0.00045 0.00000 0.00133 0.00133 2.03046 R5 2.60941 0.00117 0.00000 0.00337 0.00337 2.61277 R6 2.03398 0.00013 0.00000 0.00026 0.00026 2.03424 R7 4.08393 -0.00406 0.00000 -0.10057 -0.10057 3.98336 R8 2.02913 0.00045 0.00000 0.00133 0.00133 2.03046 R9 2.02893 0.00025 0.00000 0.00105 0.00105 2.02998 R10 2.60941 0.00117 0.00000 0.00337 0.00337 2.61277 R11 2.02893 0.00025 0.00000 0.00105 0.00105 2.02998 R12 2.02913 0.00045 0.00000 0.00133 0.00133 2.03046 R13 2.60941 0.00117 0.00000 0.00337 0.00337 2.61277 R14 2.03398 0.00013 0.00000 0.00026 0.00026 2.03424 R15 2.02913 0.00045 0.00000 0.00133 0.00133 2.03046 R16 2.02893 0.00025 0.00000 0.00105 0.00105 2.02998 A1 1.81275 -0.00090 0.00000 0.00004 0.00004 1.81280 A2 2.08725 0.00020 0.00000 -0.00460 -0.00462 2.08263 A3 2.07235 0.00041 0.00000 0.00169 0.00167 2.07402 A4 1.76546 -0.00012 0.00000 0.00446 0.00446 1.76992 A5 1.59306 0.00002 0.00000 0.00885 0.00884 1.60190 A6 2.00030 -0.00007 0.00000 -0.00373 -0.00377 1.99653 A7 2.12415 0.00137 0.00000 -0.00060 -0.00060 2.12355 A8 2.04947 -0.00051 0.00000 0.00012 0.00012 2.04960 A9 2.04947 -0.00051 0.00000 0.00012 0.00012 2.04960 A10 1.81275 -0.00090 0.00000 0.00004 0.00004 1.81280 A11 2.07235 0.00041 0.00000 0.00169 0.00167 2.07402 A12 2.08725 0.00020 0.00000 -0.00460 -0.00462 2.08263 A13 1.59306 0.00002 0.00000 0.00885 0.00884 1.60190 A14 1.76546 -0.00012 0.00000 0.00446 0.00446 1.76992 A15 2.00030 -0.00007 0.00000 -0.00373 -0.00377 1.99653 A16 1.81275 -0.00090 0.00000 0.00004 0.00004 1.81280 A17 1.76546 -0.00012 0.00000 0.00446 0.00446 1.76992 A18 1.59306 0.00002 0.00000 0.00885 0.00884 1.60190 A19 2.08725 0.00020 0.00000 -0.00460 -0.00462 2.08263 A20 2.07235 0.00041 0.00000 0.00169 0.00167 2.07402 A21 2.00030 -0.00007 0.00000 -0.00373 -0.00377 1.99653 A22 2.12415 0.00137 0.00000 -0.00060 -0.00060 2.12355 A23 2.04947 -0.00051 0.00000 0.00012 0.00012 2.04960 A24 2.04947 -0.00051 0.00000 0.00012 0.00012 2.04960 A25 1.81275 -0.00090 0.00000 0.00004 0.00004 1.81280 A26 1.59306 0.00002 0.00000 0.00885 0.00884 1.60190 A27 1.76546 -0.00012 0.00000 0.00446 0.00446 1.76992 A28 2.07235 0.00041 0.00000 0.00169 0.00167 2.07402 A29 2.08725 0.00020 0.00000 -0.00460 -0.00462 2.08263 A30 2.00030 -0.00007 0.00000 -0.00373 -0.00377 1.99653 D1 1.11238 0.00111 0.00000 0.00026 0.00026 1.11263 D2 -1.65423 0.00020 0.00000 0.00128 0.00128 -1.65296 D3 3.06139 0.00042 0.00000 0.00360 0.00359 3.06498 D4 0.29478 -0.00049 0.00000 0.00462 0.00461 0.29939 D5 -0.62060 0.00148 0.00000 -0.01088 -0.01088 -0.63148 D6 2.89597 0.00057 0.00000 -0.00986 -0.00986 2.88612 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09536 -0.00029 0.00000 -0.00441 -0.00441 -2.09977 D9 2.17373 -0.00020 0.00000 -0.00314 -0.00316 2.17057 D10 -2.17373 0.00020 0.00000 0.00314 0.00316 -2.17057 D11 2.01410 -0.00008 0.00000 -0.00127 -0.00126 2.01285 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09536 0.00029 0.00000 0.00441 0.00441 2.09977 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01410 0.00008 0.00000 0.00127 0.00126 -2.01285 D16 -1.11238 -0.00111 0.00000 -0.00026 -0.00026 -1.11263 D17 0.62060 -0.00148 0.00000 0.01088 0.01088 0.63148 D18 -3.06139 -0.00042 0.00000 -0.00360 -0.00359 -3.06498 D19 1.65423 -0.00020 0.00000 -0.00128 -0.00128 1.65296 D20 -2.89597 -0.00057 0.00000 0.00986 0.00986 -2.88612 D21 -0.29478 0.00049 0.00000 -0.00462 -0.00461 -0.29939 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17373 0.00020 0.00000 0.00314 0.00316 -2.17057 D24 2.09536 0.00029 0.00000 0.00441 0.00441 2.09977 D25 -2.09536 -0.00029 0.00000 -0.00441 -0.00441 -2.09977 D26 2.01410 -0.00008 0.00000 -0.00127 -0.00126 2.01285 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17373 -0.00020 0.00000 -0.00314 -0.00316 2.17057 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01410 0.00008 0.00000 0.00127 0.00126 -2.01285 D31 1.11238 0.00111 0.00000 0.00026 0.00026 1.11263 D32 -1.65423 0.00020 0.00000 0.00128 0.00128 -1.65296 D33 3.06139 0.00042 0.00000 0.00360 0.00359 3.06498 D34 0.29478 -0.00049 0.00000 0.00462 0.00461 0.29939 D35 -0.62060 0.00148 0.00000 -0.01088 -0.01088 -0.63148 D36 2.89597 0.00057 0.00000 -0.00986 -0.00986 2.88612 D37 -1.11238 -0.00111 0.00000 -0.00026 -0.00026 -1.11263 D38 0.62060 -0.00148 0.00000 0.01088 0.01088 0.63148 D39 -3.06139 -0.00042 0.00000 -0.00360 -0.00359 -3.06498 D40 1.65423 -0.00020 0.00000 -0.00128 -0.00128 1.65296 D41 -2.89597 -0.00057 0.00000 0.00986 0.00986 -2.88612 D42 -0.29478 0.00049 0.00000 -0.00462 -0.00461 -0.29939 Item Value Threshold Converged? Maximum Force 0.004059 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.051474 0.001800 NO RMS Displacement 0.019015 0.001200 NO Predicted change in Energy=-3.847705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225916 -1.184215 1.053953 2 6 0 0.409661 -0.001889 1.385290 3 6 0 -0.127154 1.228430 1.053953 4 6 0 -0.127154 1.228430 -1.053953 5 6 0 0.409661 -0.001889 -1.385290 6 6 0 -0.225916 -1.184215 -1.053953 7 1 0 1.467445 -0.045190 1.580265 8 1 0 0.258256 -2.119294 1.266441 9 1 0 -1.299185 -1.222576 1.087372 10 1 0 -1.193697 1.354385 1.087372 11 1 0 0.431826 2.120806 1.266441 12 1 0 0.431826 2.120806 -1.266441 13 1 0 -1.193697 1.354385 -1.087372 14 1 0 1.467445 -0.045190 -1.580265 15 1 0 -1.299185 -1.222576 -1.087372 16 1 0 0.258256 -2.119294 -1.266441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382620 0.000000 3 C 2.414666 1.382620 0.000000 4 C 3.205289 2.784198 2.107906 0.000000 5 C 2.784198 2.770580 2.784198 1.382620 0.000000 6 C 2.107906 2.784198 3.205289 2.414666 1.382620 7 H 2.107571 1.076475 2.107571 3.332260 3.148857 8 H 1.074218 2.126135 3.376528 4.091457 3.396764 9 H 1.074474 2.121082 2.717022 3.459243 3.244116 10 H 2.717022 2.121082 1.074474 2.395548 3.244116 11 H 3.376528 2.126135 1.074218 2.548141 3.396764 12 H 4.091457 3.396764 2.548141 1.074218 2.126135 13 H 3.459243 3.244116 2.395548 1.074474 2.121082 14 H 3.332260 3.148857 3.332260 2.107571 1.076475 15 H 2.395548 3.244116 3.459243 2.717022 2.121082 16 H 2.548141 3.396764 4.091457 3.376528 2.126135 6 7 8 9 10 6 C 0.000000 7 H 3.332260 0.000000 8 H 2.548141 2.421267 0.000000 9 H 2.395548 3.046872 1.806043 0.000000 10 H 3.459243 3.046872 3.769174 2.579119 0.000000 11 H 4.091457 2.421267 4.243651 3.769174 1.806043 12 H 3.376528 3.723947 4.942071 4.440162 2.961445 13 H 2.717022 4.019549 4.440162 3.373628 2.174744 14 H 2.107571 3.160531 3.723947 4.019549 4.019549 15 H 1.074474 4.019549 2.961445 2.174744 3.373628 16 H 1.074218 3.723947 2.532882 2.961445 4.440162 11 12 13 14 15 11 H 0.000000 12 H 2.532882 0.000000 13 H 2.961445 1.806043 0.000000 14 H 3.723947 2.421267 3.046872 0.000000 15 H 4.440162 3.769174 2.579119 3.046872 0.000000 16 H 4.942071 4.243651 3.769174 2.421267 1.806043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207333 1.053953 -0.176865 2 6 0 0.000000 1.385290 0.409821 3 6 0 1.207333 1.053953 -0.176865 4 6 0 1.207333 -1.053953 -0.176865 5 6 0 0.000000 -1.385290 0.409821 6 6 0 -1.207333 -1.053953 -0.176865 7 1 0 0.000000 1.580265 1.468492 8 1 0 -2.121826 1.266441 0.345148 9 1 0 -1.289560 1.087372 -1.247667 10 1 0 1.289560 1.087372 -1.247667 11 1 0 2.121826 1.266441 0.345148 12 1 0 2.121826 -1.266441 0.345148 13 1 0 1.289560 -1.087372 -1.247667 14 1 0 0.000000 -1.580265 1.468492 15 1 0 -1.289560 -1.087372 -1.247667 16 1 0 -2.121826 -1.266441 0.345148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345802 3.8207863 2.4012795 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4559864223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602612360 A.U. after 9 cycles Convg = 0.4863D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077891 -0.000045422 0.002330881 2 6 -0.000006521 0.000000267 0.001723721 3 6 -0.000073918 0.000051636 0.002330881 4 6 -0.000073918 0.000051636 -0.002330881 5 6 -0.000006521 0.000000267 -0.001723721 6 6 -0.000077891 -0.000045422 -0.002330881 7 1 0.000133777 -0.000005476 -0.000960104 8 1 -0.000016264 -0.000046515 0.000075992 9 1 0.000041176 0.000354675 -0.000141517 10 1 0.000012049 -0.000356854 -0.000141517 11 1 -0.000012408 0.000047688 0.000075992 12 1 -0.000012408 0.000047688 -0.000075992 13 1 0.000012049 -0.000356854 0.000141517 14 1 0.000133777 -0.000005476 0.000960104 15 1 0.000041176 0.000354675 0.000141517 16 1 -0.000016264 -0.000046515 -0.000075992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330881 RMS 0.000793324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002647165 RMS 0.000449751 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00602 0.01251 0.01404 0.02054 0.02229 Eigenvalues --- 0.03221 0.04153 0.04780 0.05334 0.05401 Eigenvalues --- 0.06246 0.06482 0.06519 0.06710 0.06808 Eigenvalues --- 0.07511 0.07863 0.08203 0.08301 0.08712 Eigenvalues --- 0.09664 0.09884 0.11977 0.14939 0.14967 Eigenvalues --- 0.16054 0.19349 0.22717 0.36061 0.36061 Eigenvalues --- 0.36061 0.36063 0.36119 0.36119 0.36119 Eigenvalues --- 0.36148 0.36529 0.36542 0.39244 0.41417 Eigenvalues --- 0.43050 0.447301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D27 D11 D26 D15 1 0.21839 0.21839 0.21516 0.21516 0.21516 D30 D12 D29 D8 D25 1 0.21516 0.21193 0.21193 0.21083 0.21083 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9488 Tangent TS vect // Eig F Eigenval 1 R1 0.04185 -0.00439 0.00000 0.03221 2 R2 -0.62574 0.55353 0.00172 0.01251 3 R3 0.00269 0.00000 0.00000 0.01404 4 R4 0.00194 0.00000 0.00000 0.02054 5 R5 -0.04185 0.00439 0.00106 0.02229 6 R6 0.00000 0.00000 0.00000 0.00602 7 R7 0.62574 -0.55353 0.00000 0.04153 8 R8 -0.00194 0.00000 0.00000 0.04780 9 R9 -0.00269 0.00000 0.00000 0.05334 10 R10 -0.04185 0.00439 -0.00076 0.05401 11 R11 -0.00269 0.00000 0.00000 0.06246 12 R12 -0.00194 0.00000 0.00000 0.06482 13 R13 0.04185 -0.00439 0.00000 0.06519 14 R14 0.00000 0.00000 0.00000 0.06710 15 R15 0.00194 0.00000 -0.00072 0.06808 16 R16 0.00269 0.00000 0.00098 0.07511 17 A1 0.11939 -0.10869 0.00000 0.07863 18 A2 -0.02405 -0.00591 0.00000 0.08203 19 A3 -0.02396 0.03716 0.00000 0.08301 20 A4 -0.01025 -0.03641 0.00000 0.08712 21 A5 0.01016 0.02717 0.00257 0.09664 22 A6 -0.01830 0.03709 0.00000 0.09884 23 A7 0.00000 0.00000 -0.00028 0.11977 24 A8 -0.00346 -0.00569 0.00000 0.14939 25 A9 0.00346 0.00569 0.00000 0.14967 26 A10 -0.11939 0.10869 0.00000 0.16054 27 A11 0.02396 -0.03716 0.00000 0.19349 28 A12 0.02405 0.00591 -0.00220 0.22717 29 A13 -0.01016 -0.02717 0.00000 0.36061 30 A14 0.01025 0.03641 0.00000 0.36061 31 A15 0.01830 -0.03709 0.00000 0.36061 32 A16 -0.11939 0.10869 0.00013 0.36063 33 A17 0.01025 0.03641 0.00000 0.36119 34 A18 -0.01016 -0.02717 0.00000 0.36119 35 A19 0.02405 0.00591 0.00000 0.36119 36 A20 0.02396 -0.03716 -0.00013 0.36148 37 A21 0.01830 -0.03709 0.00000 0.36529 38 A22 0.00000 0.00000 -0.00008 0.36542 39 A23 0.00346 0.00569 0.00000 0.39244 40 A24 -0.00346 -0.00569 0.00000 0.41417 41 A25 0.11939 -0.10869 0.00000 0.43050 42 A26 0.01016 0.02717 -0.00023 0.44730 43 A27 -0.01025 -0.03641 0.000001000.00000 44 A28 -0.02396 0.03716 0.000001000.00000 45 A29 -0.02405 -0.00591 0.000001000.00000 46 A30 -0.01830 0.03709 0.000001000.00000 47 D1 0.05976 -0.05440 0.000001000.00000 48 D2 0.05905 -0.05557 0.000001000.00000 49 D3 0.11924 -0.17930 0.000001000.00000 50 D4 0.11853 -0.18046 0.000001000.00000 51 D5 -0.01593 -0.03427 0.000001000.00000 52 D6 -0.01664 -0.03543 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00043 -0.02752 0.000001000.00000 55 D9 0.01817 -0.06739 0.000001000.00000 56 D10 -0.01817 0.06739 0.000001000.00000 57 D11 -0.01774 0.03988 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00043 0.02752 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01774 -0.03988 0.000001000.00000 62 D16 0.05976 -0.05440 0.000001000.00000 63 D17 -0.01593 -0.03427 0.000001000.00000 64 D18 0.11924 -0.17930 0.000001000.00000 65 D19 0.05905 -0.05557 0.000001000.00000 66 D20 -0.01664 -0.03543 0.000001000.00000 67 D21 0.11853 -0.18046 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01817 -0.06739 0.000001000.00000 70 D24 0.00043 -0.02752 0.000001000.00000 71 D25 -0.00043 0.02752 0.000001000.00000 72 D26 0.01774 -0.03988 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01817 0.06739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01774 0.03988 0.000001000.00000 77 D31 -0.05976 0.05440 0.000001000.00000 78 D32 -0.05905 0.05557 0.000001000.00000 79 D33 -0.11924 0.17930 0.000001000.00000 80 D34 -0.11853 0.18046 0.000001000.00000 81 D35 0.01593 0.03427 0.000001000.00000 82 D36 0.01664 0.03543 0.000001000.00000 83 D37 -0.05976 0.05440 0.000001000.00000 84 D38 0.01593 0.03427 0.000001000.00000 85 D39 -0.11924 0.17930 0.000001000.00000 86 D40 -0.05905 0.05557 0.000001000.00000 87 D41 0.01664 0.03543 0.000001000.00000 88 D42 -0.11853 0.18046 0.000001000.00000 RFO step: Lambda0=3.221330825D-02 Lambda=-4.00464953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01060790 RMS(Int)= 0.00008047 Iteration 2 RMS(Cart)= 0.00009695 RMS(Int)= 0.00004941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004941 ClnCor: largest displacement from symmetrization is 3.66D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 -0.00011 0.00000 -0.00283 -0.00283 2.60994 R2 3.98336 0.00265 0.00000 0.06913 0.06913 4.05249 R3 2.02998 0.00005 0.00000 -0.00071 -0.00071 2.02927 R4 2.03046 -0.00006 0.00000 -0.00078 -0.00078 2.02968 R5 2.61277 -0.00011 0.00000 -0.00283 -0.00283 2.60994 R6 2.03424 -0.00004 0.00000 -0.00027 -0.00027 2.03397 R7 3.98336 0.00265 0.00000 0.06913 0.06913 4.05249 R8 2.03046 -0.00006 0.00000 -0.00078 -0.00078 2.02968 R9 2.02998 0.00005 0.00000 -0.00071 -0.00071 2.02927 R10 2.61277 -0.00011 0.00000 -0.00283 -0.00283 2.60994 R11 2.02998 0.00005 0.00000 -0.00071 -0.00071 2.02927 R12 2.03046 -0.00006 0.00000 -0.00078 -0.00078 2.02968 R13 2.61277 -0.00011 0.00000 -0.00283 -0.00283 2.60994 R14 2.03424 -0.00004 0.00000 -0.00027 -0.00027 2.03397 R15 2.03046 -0.00006 0.00000 -0.00078 -0.00078 2.02968 R16 2.02998 0.00005 0.00000 -0.00071 -0.00071 2.02927 A1 1.81280 0.00021 0.00000 -0.00969 -0.00972 1.80308 A2 2.08263 0.00007 0.00000 0.00598 0.00589 2.08852 A3 2.07402 -0.00022 0.00000 0.00170 0.00155 2.07557 A4 1.76992 -0.00016 0.00000 -0.00458 -0.00453 1.76538 A5 1.60190 -0.00001 0.00000 -0.01127 -0.01127 1.59063 A6 1.99653 0.00012 0.00000 0.00588 0.00577 2.00230 A7 2.12355 -0.00081 0.00000 0.00242 0.00238 2.12593 A8 2.04960 0.00034 0.00000 0.00088 0.00087 2.05046 A9 2.04960 0.00034 0.00000 0.00088 0.00087 2.05046 A10 1.81280 0.00021 0.00000 -0.00969 -0.00972 1.80308 A11 2.07402 -0.00022 0.00000 0.00170 0.00155 2.07557 A12 2.08263 0.00007 0.00000 0.00598 0.00589 2.08852 A13 1.60190 -0.00001 0.00000 -0.01127 -0.01127 1.59063 A14 1.76992 -0.00016 0.00000 -0.00458 -0.00453 1.76538 A15 1.99653 0.00012 0.00000 0.00588 0.00577 2.00230 A16 1.81280 0.00021 0.00000 -0.00969 -0.00972 1.80308 A17 1.76992 -0.00016 0.00000 -0.00458 -0.00453 1.76538 A18 1.60190 -0.00001 0.00000 -0.01127 -0.01127 1.59063 A19 2.08263 0.00007 0.00000 0.00598 0.00589 2.08852 A20 2.07402 -0.00022 0.00000 0.00170 0.00155 2.07557 A21 1.99653 0.00012 0.00000 0.00588 0.00577 2.00230 A22 2.12355 -0.00081 0.00000 0.00242 0.00238 2.12593 A23 2.04960 0.00034 0.00000 0.00088 0.00087 2.05046 A24 2.04960 0.00034 0.00000 0.00088 0.00087 2.05046 A25 1.81280 0.00021 0.00000 -0.00969 -0.00972 1.80308 A26 1.60190 -0.00001 0.00000 -0.01127 -0.01127 1.59063 A27 1.76992 -0.00016 0.00000 -0.00458 -0.00453 1.76538 A28 2.07402 -0.00022 0.00000 0.00170 0.00155 2.07557 A29 2.08263 0.00007 0.00000 0.00598 0.00589 2.08852 A30 1.99653 0.00012 0.00000 0.00588 0.00577 2.00230 D1 1.11263 0.00002 0.00000 0.01914 0.01914 1.13178 D2 -1.65296 0.00033 0.00000 0.00646 0.00646 -1.64649 D3 3.06498 0.00000 0.00000 0.00954 0.00950 3.07448 D4 0.29939 0.00032 0.00000 -0.00314 -0.00318 0.29621 D5 -0.63148 -0.00002 0.00000 0.03783 0.03786 -0.59362 D6 2.88612 0.00030 0.00000 0.02515 0.02518 2.91130 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09977 0.00019 0.00000 0.00340 0.00336 -2.09641 D9 2.17057 0.00009 0.00000 0.00063 0.00062 2.17119 D10 -2.17057 -0.00009 0.00000 -0.00063 -0.00062 -2.17119 D11 2.01285 0.00010 0.00000 0.00277 0.00275 2.01559 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09977 -0.00019 0.00000 -0.00340 -0.00336 2.09641 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01285 -0.00010 0.00000 -0.00277 -0.00275 -2.01559 D16 -1.11263 -0.00002 0.00000 -0.01914 -0.01914 -1.13178 D17 0.63148 0.00002 0.00000 -0.03783 -0.03786 0.59362 D18 -3.06498 0.00000 0.00000 -0.00954 -0.00950 -3.07448 D19 1.65296 -0.00033 0.00000 -0.00646 -0.00646 1.64649 D20 -2.88612 -0.00030 0.00000 -0.02515 -0.02518 -2.91130 D21 -0.29939 -0.00032 0.00000 0.00314 0.00318 -0.29621 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17057 -0.00009 0.00000 -0.00063 -0.00062 -2.17119 D24 2.09977 -0.00019 0.00000 -0.00340 -0.00336 2.09641 D25 -2.09977 0.00019 0.00000 0.00340 0.00336 -2.09641 D26 2.01285 0.00010 0.00000 0.00277 0.00275 2.01559 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17057 0.00009 0.00000 0.00063 0.00062 2.17119 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01285 -0.00010 0.00000 -0.00277 -0.00275 -2.01559 D31 1.11263 0.00002 0.00000 0.01914 0.01914 1.13178 D32 -1.65296 0.00033 0.00000 0.00646 0.00646 -1.64649 D33 3.06498 0.00000 0.00000 0.00954 0.00950 3.07448 D34 0.29939 0.00032 0.00000 -0.00314 -0.00318 0.29621 D35 -0.63148 -0.00002 0.00000 0.03783 0.03786 -0.59362 D36 2.88612 0.00030 0.00000 0.02515 0.02518 2.91130 D37 -1.11263 -0.00002 0.00000 -0.01914 -0.01914 -1.13178 D38 0.63148 0.00002 0.00000 -0.03783 -0.03786 0.59362 D39 -3.06498 0.00000 0.00000 -0.00954 -0.00950 -3.07448 D40 1.65296 -0.00033 0.00000 -0.00646 -0.00646 1.64649 D41 -2.88612 -0.00030 0.00000 -0.02515 -0.02518 -2.91130 D42 -0.29939 -0.00032 0.00000 0.00314 0.00318 -0.29621 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.034563 0.001800 NO RMS Displacement 0.010593 0.001200 NO Predicted change in Energy=-2.043855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226370 -1.183687 1.072243 2 6 0 0.414097 -0.002070 1.390173 3 6 0 -0.127649 1.227940 1.072243 4 6 0 -0.127649 1.227940 -1.072243 5 6 0 0.414097 -0.002070 -1.390173 6 6 0 -0.226370 -1.183687 -1.072243 7 1 0 1.473590 -0.045441 1.574786 8 1 0 0.254258 -2.121247 1.279884 9 1 0 -1.299771 -1.214730 1.093548 10 1 0 -1.194921 1.346612 1.093548 11 1 0 0.428001 2.123079 1.279884 12 1 0 0.428001 2.123079 -1.279884 13 1 0 -1.194921 1.346612 -1.093548 14 1 0 1.473590 -0.045441 -1.574786 15 1 0 -1.299771 -1.214730 -1.093548 16 1 0 0.254258 -2.121247 -1.279884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381121 0.000000 3 C 2.413647 1.381121 0.000000 4 C 3.228701 2.805335 2.144486 0.000000 5 C 2.805335 2.780346 2.805335 1.381121 0.000000 6 C 2.144486 2.805335 3.228701 2.413647 1.381121 7 H 2.106660 1.076331 2.106660 3.345479 3.148871 8 H 1.073842 2.128055 3.377280 4.110402 3.412574 9 H 1.074061 2.120347 2.709421 3.468596 3.252192 10 H 2.709421 2.120347 1.074061 2.417396 3.252192 11 H 3.377280 2.128055 1.073842 2.577309 3.412574 12 H 4.110402 3.412574 2.577309 1.073842 2.128055 13 H 3.468596 3.252192 2.417396 1.074061 2.120347 14 H 3.345479 3.148871 3.345479 2.106660 1.076331 15 H 2.417396 3.252192 3.468596 2.709421 2.120347 16 H 2.577309 3.412574 4.110402 3.377280 2.128055 6 7 8 9 10 6 C 0.000000 7 H 3.345479 0.000000 8 H 2.577309 2.425429 0.000000 9 H 2.417396 3.048009 1.808729 0.000000 10 H 3.468596 3.048009 3.763096 2.563488 0.000000 11 H 4.110402 2.425429 4.247881 3.763096 1.808729 12 H 3.377280 3.734284 4.959526 4.445149 2.978247 13 H 2.709421 4.022285 4.445149 3.369697 2.187096 14 H 2.106660 3.149572 3.734284 4.022285 4.022285 15 H 1.074061 4.022285 2.978247 2.187096 3.369697 16 H 1.073842 3.734284 2.559768 2.978247 4.445149 11 12 13 14 15 11 H 0.000000 12 H 2.559768 0.000000 13 H 2.978247 1.808729 0.000000 14 H 3.734284 2.425429 3.048009 0.000000 15 H 4.445149 3.763096 2.563488 3.048009 0.000000 16 H 4.959526 4.247881 3.763096 2.425429 1.808729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206824 1.072243 -0.178099 2 6 0 0.000000 1.390173 0.413503 3 6 0 1.206824 1.072243 -0.178099 4 6 0 1.206824 -1.072243 -0.178099 5 6 0 0.000000 -1.390173 0.413503 6 6 0 -1.206824 -1.072243 -0.178099 7 1 0 0.000000 1.574786 1.473883 8 1 0 -2.123940 1.279884 0.340474 9 1 0 -1.281744 1.093548 -1.249332 10 1 0 1.281744 1.093548 -1.249332 11 1 0 2.123940 1.279884 0.340474 12 1 0 2.123940 -1.279884 0.340474 13 1 0 1.281744 -1.093548 -1.249332 14 1 0 0.000000 -1.574786 1.473883 15 1 0 -1.281744 -1.093548 -1.249332 16 1 0 -2.123940 -1.279884 0.340474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335425 3.7505043 2.3759299 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7342065312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602791745 A.U. after 9 cycles Convg = 0.5715D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039169 0.000121887 -0.000487060 2 6 -0.000059320 0.000002428 0.000857242 3 6 0.000029076 -0.000124681 -0.000487060 4 6 0.000029076 -0.000124681 0.000487060 5 6 -0.000059320 0.000002428 -0.000857242 6 6 0.000039169 0.000121887 0.000487060 7 1 0.000058896 -0.000002411 -0.000312884 8 1 0.000019498 -0.000035550 -0.000026065 9 1 -0.000053890 0.000025178 0.000190020 10 1 -0.000055768 -0.000020689 0.000190020 11 1 0.000022338 0.000033838 -0.000026065 12 1 0.000022338 0.000033838 0.000026065 13 1 -0.000055768 -0.000020689 -0.000190020 14 1 0.000058896 -0.000002411 0.000312884 15 1 -0.000053890 0.000025178 -0.000190020 16 1 0.000019498 -0.000035550 0.000026065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857242 RMS 0.000244177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243962 RMS 0.000091080 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.01423 0.01631 0.01850 0.02046 Eigenvalues --- 0.03211 0.04103 0.04850 0.05294 0.05463 Eigenvalues --- 0.06307 0.06455 0.06476 0.06630 0.06638 Eigenvalues --- 0.07495 0.07860 0.08180 0.08290 0.08715 Eigenvalues --- 0.09714 0.09793 0.11743 0.15004 0.15026 Eigenvalues --- 0.15891 0.19260 0.22861 0.36058 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36131 0.36529 0.36542 0.39305 0.41427 Eigenvalues --- 0.43083 0.447501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D26 D11 D30 1 0.21886 0.21886 0.21560 0.21560 0.21560 D15 D29 D12 D25 D8 1 0.21560 0.21234 0.21234 0.21118 0.21118 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9512 Tangent TS vect // Eig F Eigenval 1 R1 0.04197 -0.00419 0.00000 0.03211 2 R2 -0.62551 0.55485 0.00000 0.01423 3 R3 0.00269 0.00000 -0.00018 0.01631 4 R4 0.00194 0.00000 0.00048 0.01850 5 R5 -0.04197 0.00419 0.00000 0.02046 6 R6 0.00000 0.00000 0.00000 0.00598 7 R7 0.62551 -0.55485 0.00000 0.04103 8 R8 -0.00194 0.00000 0.00000 0.04850 9 R9 -0.00269 0.00000 0.00000 0.05294 10 R10 -0.04197 0.00419 -0.00012 0.05463 11 R11 -0.00269 0.00000 0.00000 0.06307 12 R12 -0.00194 0.00000 0.00000 0.06455 13 R13 0.04197 -0.00419 0.00000 0.06476 14 R14 0.00000 0.00000 0.00000 0.06630 15 R15 0.00194 0.00000 0.00021 0.06638 16 R16 0.00269 0.00000 -0.00004 0.07495 17 A1 0.11934 -0.10885 0.00000 0.07860 18 A2 -0.02292 -0.00532 0.00000 0.08180 19 A3 -0.02211 0.03574 0.00000 0.08290 20 A4 -0.01080 -0.03685 0.00000 0.08715 21 A5 0.01033 0.02480 0.00012 0.09714 22 A6 -0.01770 0.03593 0.00000 0.09793 23 A7 0.00000 0.00000 -0.00045 0.11743 24 A8 -0.00370 -0.00539 0.00000 0.15004 25 A9 0.00370 0.00539 0.00000 0.15026 26 A10 -0.11934 0.10885 0.00000 0.15891 27 A11 0.02211 -0.03574 0.00000 0.19260 28 A12 0.02292 0.00532 -0.00041 0.22861 29 A13 -0.01033 -0.02480 0.00007 0.36058 30 A14 0.01080 0.03685 0.00000 0.36061 31 A15 0.01770 -0.03593 0.00000 0.36061 32 A16 -0.11934 0.10885 0.00000 0.36061 33 A17 0.01080 0.03685 0.00000 0.36119 34 A18 -0.01033 -0.02480 0.00000 0.36119 35 A19 0.02292 0.00532 0.00000 0.36119 36 A20 0.02211 -0.03574 0.00010 0.36131 37 A21 0.01770 -0.03593 0.00000 0.36529 38 A22 0.00000 0.00000 0.00001 0.36542 39 A23 0.00370 0.00539 0.00000 0.39305 40 A24 -0.00370 -0.00539 0.00000 0.41427 41 A25 0.11934 -0.10885 0.00000 0.43083 42 A26 0.01033 0.02480 -0.00009 0.44750 43 A27 -0.01080 -0.03685 0.000001000.00000 44 A28 -0.02211 0.03574 0.000001000.00000 45 A29 -0.02292 -0.00532 0.000001000.00000 46 A30 -0.01770 0.03593 0.000001000.00000 47 D1 0.06011 -0.05483 0.000001000.00000 48 D2 0.05938 -0.05590 0.000001000.00000 49 D3 0.11972 -0.17984 0.000001000.00000 50 D4 0.11899 -0.18091 0.000001000.00000 51 D5 -0.01609 -0.03105 0.000001000.00000 52 D6 -0.01682 -0.03212 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00094 -0.02680 0.000001000.00000 55 D9 0.01800 -0.06503 0.000001000.00000 56 D10 -0.01800 0.06503 0.000001000.00000 57 D11 -0.01706 0.03823 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00094 0.02680 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01706 -0.03823 0.000001000.00000 62 D16 0.06011 -0.05483 0.000001000.00000 63 D17 -0.01609 -0.03105 0.000001000.00000 64 D18 0.11972 -0.17984 0.000001000.00000 65 D19 0.05938 -0.05590 0.000001000.00000 66 D20 -0.01682 -0.03212 0.000001000.00000 67 D21 0.11899 -0.18091 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01800 -0.06503 0.000001000.00000 70 D24 0.00094 -0.02680 0.000001000.00000 71 D25 -0.00094 0.02680 0.000001000.00000 72 D26 0.01706 -0.03823 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01800 0.06503 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01706 0.03823 0.000001000.00000 77 D31 -0.06011 0.05483 0.000001000.00000 78 D32 -0.05938 0.05590 0.000001000.00000 79 D33 -0.11972 0.17984 0.000001000.00000 80 D34 -0.11899 0.18091 0.000001000.00000 81 D35 0.01609 0.03105 0.000001000.00000 82 D36 0.01682 0.03212 0.000001000.00000 83 D37 -0.06011 0.05483 0.000001000.00000 84 D38 0.01609 0.03105 0.000001000.00000 85 D39 -0.11972 0.17984 0.000001000.00000 86 D40 -0.05938 0.05590 0.000001000.00000 87 D41 0.01682 0.03212 0.000001000.00000 88 D42 -0.11899 0.18091 0.000001000.00000 RFO step: Lambda0=3.211044522D-02 Lambda=-1.79699668D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230880 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ClnCor: largest displacement from symmetrization is 3.26D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60994 -0.00003 0.00000 0.00024 0.00024 2.61018 R2 4.05249 -0.00005 0.00000 -0.00803 -0.00803 4.04446 R3 2.02927 0.00003 0.00000 0.00020 0.00020 2.02947 R4 2.02968 0.00006 0.00000 0.00025 0.00025 2.02993 R5 2.60994 -0.00003 0.00000 0.00024 0.00024 2.61018 R6 2.03397 0.00000 0.00000 0.00003 0.00003 2.03400 R7 4.05249 -0.00005 0.00000 -0.00803 -0.00803 4.04446 R8 2.02968 0.00006 0.00000 0.00025 0.00025 2.02993 R9 2.02927 0.00003 0.00000 0.00020 0.00020 2.02947 R10 2.60994 -0.00003 0.00000 0.00024 0.00024 2.61018 R11 2.02927 0.00003 0.00000 0.00020 0.00020 2.02947 R12 2.02968 0.00006 0.00000 0.00025 0.00025 2.02993 R13 2.60994 -0.00003 0.00000 0.00024 0.00024 2.61018 R14 2.03397 0.00000 0.00000 0.00003 0.00003 2.03400 R15 2.02968 0.00006 0.00000 0.00025 0.00025 2.02993 R16 2.02927 0.00003 0.00000 0.00020 0.00020 2.02947 A1 1.80308 0.00005 0.00000 0.00152 0.00153 1.80460 A2 2.08852 0.00002 0.00000 -0.00082 -0.00082 2.08770 A3 2.07557 -0.00007 0.00000 -0.00070 -0.00071 2.07486 A4 1.76538 -0.00011 0.00000 -0.00065 -0.00065 1.76473 A5 1.59063 0.00017 0.00000 0.00334 0.00334 1.59398 A6 2.00230 0.00000 0.00000 -0.00057 -0.00057 2.00173 A7 2.12593 -0.00024 0.00000 -0.00187 -0.00188 2.12404 A8 2.05046 0.00009 0.00000 -0.00051 -0.00053 2.04994 A9 2.05046 0.00009 0.00000 -0.00051 -0.00053 2.04994 A10 1.80308 0.00005 0.00000 0.00152 0.00153 1.80460 A11 2.07557 -0.00007 0.00000 -0.00070 -0.00071 2.07486 A12 2.08852 0.00002 0.00000 -0.00082 -0.00082 2.08770 A13 1.59063 0.00017 0.00000 0.00334 0.00334 1.59398 A14 1.76538 -0.00011 0.00000 -0.00065 -0.00065 1.76473 A15 2.00230 0.00000 0.00000 -0.00057 -0.00057 2.00173 A16 1.80308 0.00005 0.00000 0.00152 0.00153 1.80460 A17 1.76538 -0.00011 0.00000 -0.00065 -0.00065 1.76473 A18 1.59063 0.00017 0.00000 0.00334 0.00334 1.59398 A19 2.08852 0.00002 0.00000 -0.00082 -0.00082 2.08770 A20 2.07557 -0.00007 0.00000 -0.00070 -0.00071 2.07486 A21 2.00230 0.00000 0.00000 -0.00057 -0.00057 2.00173 A22 2.12593 -0.00024 0.00000 -0.00187 -0.00188 2.12404 A23 2.05046 0.00009 0.00000 -0.00051 -0.00053 2.04994 A24 2.05046 0.00009 0.00000 -0.00051 -0.00053 2.04994 A25 1.80308 0.00005 0.00000 0.00152 0.00153 1.80460 A26 1.59063 0.00017 0.00000 0.00334 0.00334 1.59398 A27 1.76538 -0.00011 0.00000 -0.00065 -0.00065 1.76473 A28 2.07557 -0.00007 0.00000 -0.00070 -0.00071 2.07486 A29 2.08852 0.00002 0.00000 -0.00082 -0.00082 2.08770 A30 2.00230 0.00000 0.00000 -0.00057 -0.00057 2.00173 D1 1.13178 0.00004 0.00000 -0.00216 -0.00215 1.12962 D2 -1.64649 0.00020 0.00000 0.00693 0.00693 -1.63956 D3 3.07448 -0.00006 0.00000 -0.00229 -0.00229 3.07219 D4 0.29621 0.00011 0.00000 0.00680 0.00680 0.30301 D5 -0.59362 -0.00017 0.00000 -0.00681 -0.00680 -0.60042 D6 2.91130 0.00000 0.00000 0.00228 0.00228 2.91358 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09641 0.00002 0.00000 -0.00047 -0.00047 -2.09688 D9 2.17119 -0.00001 0.00000 -0.00057 -0.00057 2.17061 D10 -2.17119 0.00001 0.00000 0.00057 0.00057 -2.17061 D11 2.01559 0.00003 0.00000 0.00010 0.00010 2.01569 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09641 -0.00002 0.00000 0.00047 0.00047 2.09688 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01559 -0.00003 0.00000 -0.00010 -0.00010 -2.01569 D16 -1.13178 -0.00004 0.00000 0.00216 0.00215 -1.12962 D17 0.59362 0.00017 0.00000 0.00681 0.00680 0.60042 D18 -3.07448 0.00006 0.00000 0.00229 0.00229 -3.07219 D19 1.64649 -0.00020 0.00000 -0.00693 -0.00693 1.63956 D20 -2.91130 0.00000 0.00000 -0.00228 -0.00228 -2.91358 D21 -0.29621 -0.00011 0.00000 -0.00680 -0.00680 -0.30301 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17119 0.00001 0.00000 0.00057 0.00057 -2.17061 D24 2.09641 -0.00002 0.00000 0.00047 0.00047 2.09688 D25 -2.09641 0.00002 0.00000 -0.00047 -0.00047 -2.09688 D26 2.01559 0.00003 0.00000 0.00010 0.00010 2.01569 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17119 -0.00001 0.00000 -0.00057 -0.00057 2.17061 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01559 -0.00003 0.00000 -0.00010 -0.00010 -2.01569 D31 1.13178 0.00004 0.00000 -0.00216 -0.00215 1.12962 D32 -1.64649 0.00020 0.00000 0.00693 0.00693 -1.63956 D33 3.07448 -0.00006 0.00000 -0.00229 -0.00229 3.07219 D34 0.29621 0.00011 0.00000 0.00680 0.00680 0.30301 D35 -0.59362 -0.00017 0.00000 -0.00681 -0.00680 -0.60042 D36 2.91130 0.00000 0.00000 0.00228 0.00228 2.91358 D37 -1.13178 -0.00004 0.00000 0.00216 0.00215 -1.12962 D38 0.59362 0.00017 0.00000 0.00681 0.00680 0.60042 D39 -3.07448 0.00006 0.00000 0.00229 0.00229 -3.07219 D40 1.64649 -0.00020 0.00000 -0.00693 -0.00693 1.63956 D41 -2.91130 0.00000 0.00000 -0.00228 -0.00228 -2.91358 D42 -0.29621 -0.00011 0.00000 -0.00680 -0.00680 -0.30301 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.011053 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-8.976642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226609 -1.183155 1.070118 2 6 0 0.414077 -0.002070 1.390127 3 6 0 -0.127931 1.227430 1.070118 4 6 0 -0.127931 1.227430 -1.070118 5 6 0 0.414077 -0.002070 -1.390127 6 6 0 -0.226609 -1.183155 -1.070118 7 1 0 1.474579 -0.045482 1.568937 8 1 0 0.254355 -2.120810 1.277092 9 1 0 -1.300058 -1.214351 1.095014 10 1 0 -1.195239 1.346258 1.095014 11 1 0 0.428062 2.122637 1.277092 12 1 0 0.428062 2.122637 -1.277092 13 1 0 -1.195239 1.346258 -1.095014 14 1 0 1.474579 -0.045482 -1.568937 15 1 0 -1.300058 -1.214351 -1.095014 16 1 0 0.254355 -2.120810 -1.277092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381248 0.000000 3 C 2.412604 1.381248 0.000000 4 C 3.225099 2.803257 2.140236 0.000000 5 C 2.803257 2.780255 2.803257 1.381248 0.000000 6 C 2.140236 2.803257 3.225099 2.412604 1.381248 7 H 2.106457 1.076347 2.106457 3.339603 3.143662 8 H 1.073947 2.127757 3.376343 4.106854 3.410078 9 H 1.074191 2.120136 2.708652 3.467560 3.253277 10 H 2.708652 2.120136 1.074191 2.416829 3.253277 11 H 3.376343 2.127757 1.073947 2.572920 3.410078 12 H 4.106854 3.410078 2.572920 1.073947 2.127757 13 H 3.467560 3.253277 2.416829 1.074191 2.120136 14 H 3.339603 3.143662 3.339603 2.106457 1.076347 15 H 2.416829 3.253277 3.467560 2.708652 2.120136 16 H 2.572920 3.410078 4.106854 3.376343 2.127757 6 7 8 9 10 6 C 0.000000 7 H 3.339603 0.000000 8 H 2.572920 2.425100 0.000000 9 H 2.416829 3.047863 1.808596 0.000000 10 H 3.467560 3.047863 3.762318 2.562754 0.000000 11 H 4.106854 2.425100 4.247001 3.762318 1.808596 12 H 3.376343 3.727709 4.955893 4.443959 2.977374 13 H 2.708652 4.020137 4.443959 3.371043 2.190029 14 H 2.106457 3.137874 3.727709 4.020137 4.020137 15 H 1.074191 4.020137 2.977374 2.190029 3.371043 16 H 1.073947 3.727709 2.554184 2.977374 4.443959 11 12 13 14 15 11 H 0.000000 12 H 2.554184 0.000000 13 H 2.977374 1.808596 0.000000 14 H 3.727709 2.425100 3.047863 0.000000 15 H 4.443959 3.762318 2.562754 3.047863 0.000000 16 H 4.955893 4.247001 3.762318 2.425100 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206302 1.070118 -0.178242 2 6 0 0.000000 1.390127 0.413600 3 6 0 1.206302 1.070118 -0.178242 4 6 0 1.206302 -1.070118 -0.178242 5 6 0 0.000000 -1.390127 0.413600 6 6 0 -1.206302 -1.070118 -0.178242 7 1 0 0.000000 1.568937 1.474991 8 1 0 -2.123500 1.277092 0.340671 9 1 0 -1.281377 1.095014 -1.249517 10 1 0 1.281377 1.095014 -1.249517 11 1 0 2.123500 1.277092 0.340671 12 1 0 2.123500 -1.277092 0.340671 13 1 0 1.281377 -1.095014 -1.249517 14 1 0 0.000000 -1.568937 1.474991 15 1 0 -1.281377 -1.095014 -1.249517 16 1 0 -2.123500 -1.277092 0.340671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359172 3.7577846 2.3798035 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8343876627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602801792 A.U. after 8 cycles Convg = 0.8607D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002496 -0.000188254 -0.000042667 2 6 0.000067733 -0.000002773 0.000067191 3 6 0.000012899 0.000187828 -0.000042667 4 6 0.000012899 0.000187828 0.000042667 5 6 0.000067733 -0.000002773 -0.000067191 6 6 -0.000002496 -0.000188254 0.000042667 7 1 0.000019555 -0.000000800 -0.000027680 8 1 -0.000031156 -0.000023304 -0.000036570 9 1 -0.000017858 0.000021176 0.000066157 10 1 -0.000019529 -0.000019645 0.000066157 11 1 -0.000029147 0.000025772 -0.000036570 12 1 -0.000029147 0.000025772 0.000036570 13 1 -0.000019529 -0.000019645 -0.000066157 14 1 0.000019555 -0.000000800 0.000027680 15 1 -0.000017858 0.000021176 -0.000066157 16 1 -0.000031156 -0.000023304 0.000036570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188254 RMS 0.000064802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191263 RMS 0.000051386 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.01421 0.01599 0.01697 0.02053 Eigenvalues --- 0.03213 0.04121 0.04839 0.05305 0.05441 Eigenvalues --- 0.06294 0.06461 0.06484 0.06515 0.06641 Eigenvalues --- 0.07488 0.07867 0.08185 0.08288 0.08706 Eigenvalues --- 0.09758 0.09803 0.11474 0.14957 0.14981 Eigenvalues --- 0.15917 0.19266 0.22881 0.36052 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36122 0.36529 0.36542 0.39301 0.41425 Eigenvalues --- 0.43077 0.446821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D26 D11 D30 1 0.21880 0.21880 0.21557 0.21557 0.21557 D15 D29 D12 D24 D13 1 0.21557 0.21234 0.21234 0.21116 0.21116 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9510 Tangent TS vect // Eig F Eigenval 1 R1 0.04196 -0.00423 0.00000 0.03213 2 R2 -0.62548 0.55476 0.00000 0.01421 3 R3 0.00269 0.00000 0.00000 0.01599 4 R4 0.00194 0.00000 0.00008 0.01697 5 R5 -0.04196 0.00423 0.00000 0.02053 6 R6 0.00000 0.00000 0.00000 0.00598 7 R7 0.62548 -0.55476 0.00000 0.04121 8 R8 -0.00194 0.00000 0.00000 0.04839 9 R9 -0.00269 0.00000 0.00000 0.05305 10 R10 -0.04196 0.00423 0.00001 0.05441 11 R11 -0.00269 0.00000 0.00000 0.06294 12 R12 -0.00194 0.00000 0.00000 0.06461 13 R13 0.04196 -0.00423 0.00000 0.06484 14 R14 0.00000 0.00000 0.00008 0.06515 15 R15 0.00194 0.00000 0.00000 0.06641 16 R16 0.00269 0.00000 0.00000 0.07488 17 A1 0.11934 -0.10886 0.00000 0.07867 18 A2 -0.02301 -0.00531 0.00000 0.08185 19 A3 -0.02251 0.03589 0.00000 0.08288 20 A4 -0.01077 -0.03672 0.00000 0.08706 21 A5 0.01041 0.02517 0.00007 0.09758 22 A6 -0.01780 0.03604 0.00000 0.09803 23 A7 0.00000 0.00000 -0.00026 0.11474 24 A8 -0.00364 -0.00555 0.00000 0.14957 25 A9 0.00364 0.00555 0.00000 0.14981 26 A10 -0.11934 0.10886 0.00000 0.15917 27 A11 0.02251 -0.03589 0.00000 0.19266 28 A12 0.02301 0.00531 0.00004 0.22881 29 A13 -0.01041 -0.02517 0.00000 0.36052 30 A14 0.01077 0.03672 0.00000 0.36061 31 A15 0.01780 -0.03604 0.00000 0.36061 32 A16 -0.11934 0.10886 0.00000 0.36061 33 A17 0.01077 0.03672 0.00000 0.36119 34 A18 -0.01041 -0.02517 0.00000 0.36119 35 A19 0.02301 0.00531 0.00000 0.36119 36 A20 0.02251 -0.03589 0.00003 0.36122 37 A21 0.01780 -0.03604 0.00000 0.36529 38 A22 0.00000 0.00000 0.00002 0.36542 39 A23 0.00364 0.00555 0.00000 0.39301 40 A24 -0.00364 -0.00555 0.00000 0.41425 41 A25 0.11934 -0.10886 0.00000 0.43077 42 A26 0.01041 0.02517 0.00038 0.44682 43 A27 -0.01077 -0.03672 0.000001000.00000 44 A28 -0.02251 0.03589 0.000001000.00000 45 A29 -0.02301 -0.00531 0.000001000.00000 46 A30 -0.01780 0.03604 0.000001000.00000 47 D1 0.06019 -0.05490 0.000001000.00000 48 D2 0.05945 -0.05603 0.000001000.00000 49 D3 0.11969 -0.17969 0.000001000.00000 50 D4 0.11895 -0.18081 0.000001000.00000 51 D5 -0.01600 -0.03168 0.000001000.00000 52 D6 -0.01674 -0.03281 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00073 -0.02666 0.000001000.00000 55 D9 0.01789 -0.06502 0.000001000.00000 56 D10 -0.01789 0.06502 0.000001000.00000 57 D11 -0.01717 0.03835 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00073 0.02666 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01717 -0.03835 0.000001000.00000 62 D16 0.06019 -0.05490 0.000001000.00000 63 D17 -0.01600 -0.03168 0.000001000.00000 64 D18 0.11969 -0.17969 0.000001000.00000 65 D19 0.05945 -0.05603 0.000001000.00000 66 D20 -0.01674 -0.03281 0.000001000.00000 67 D21 0.11895 -0.18081 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01789 -0.06502 0.000001000.00000 70 D24 0.00073 -0.02666 0.000001000.00000 71 D25 -0.00073 0.02666 0.000001000.00000 72 D26 0.01717 -0.03835 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01789 0.06502 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01717 0.03835 0.000001000.00000 77 D31 -0.06019 0.05490 0.000001000.00000 78 D32 -0.05945 0.05603 0.000001000.00000 79 D33 -0.11969 0.17969 0.000001000.00000 80 D34 -0.11895 0.18081 0.000001000.00000 81 D35 0.01600 0.03168 0.000001000.00000 82 D36 0.01674 0.03281 0.000001000.00000 83 D37 -0.06019 0.05490 0.000001000.00000 84 D38 0.01600 0.03168 0.000001000.00000 85 D39 -0.11969 0.17969 0.000001000.00000 86 D40 -0.05945 0.05603 0.000001000.00000 87 D41 0.01674 0.03281 0.000001000.00000 88 D42 -0.11895 0.18081 0.000001000.00000 RFO step: Lambda0=3.212899338D-02 Lambda=-1.45675491D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081055 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.86D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 0.00019 0.00000 0.00052 0.00052 2.61070 R2 4.04446 0.00001 0.00000 -0.00078 -0.00078 4.04368 R3 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R4 2.02993 0.00002 0.00000 0.00008 0.00008 2.03000 R5 2.61018 0.00019 0.00000 0.00052 0.00052 2.61070 R6 2.03400 0.00001 0.00000 0.00004 0.00004 2.03405 R7 4.04446 0.00001 0.00000 -0.00078 -0.00078 4.04368 R8 2.02993 0.00002 0.00000 0.00008 0.00008 2.03000 R9 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R10 2.61018 0.00019 0.00000 0.00052 0.00052 2.61070 R11 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R12 2.02993 0.00002 0.00000 0.00008 0.00008 2.03000 R13 2.61018 0.00019 0.00000 0.00052 0.00052 2.61070 R14 2.03400 0.00001 0.00000 0.00004 0.00004 2.03405 R15 2.02993 0.00002 0.00000 0.00008 0.00008 2.03000 R16 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 A1 1.80460 -0.00003 0.00000 -0.00016 -0.00016 1.80445 A2 2.08770 0.00005 0.00000 0.00036 0.00035 2.08805 A3 2.07486 -0.00004 0.00000 -0.00048 -0.00048 2.07438 A4 1.76473 -0.00005 0.00000 -0.00042 -0.00042 1.76431 A5 1.59398 0.00008 0.00000 0.00117 0.00117 1.59514 A6 2.00173 -0.00001 0.00000 -0.00018 -0.00018 2.00155 A7 2.12404 0.00002 0.00000 -0.00005 -0.00005 2.12399 A8 2.04994 -0.00001 0.00000 -0.00018 -0.00018 2.04976 A9 2.04994 -0.00001 0.00000 -0.00018 -0.00018 2.04976 A10 1.80460 -0.00003 0.00000 -0.00016 -0.00016 1.80445 A11 2.07486 -0.00004 0.00000 -0.00048 -0.00048 2.07438 A12 2.08770 0.00005 0.00000 0.00036 0.00035 2.08805 A13 1.59398 0.00008 0.00000 0.00117 0.00117 1.59514 A14 1.76473 -0.00005 0.00000 -0.00042 -0.00042 1.76431 A15 2.00173 -0.00001 0.00000 -0.00018 -0.00018 2.00155 A16 1.80460 -0.00003 0.00000 -0.00016 -0.00016 1.80445 A17 1.76473 -0.00005 0.00000 -0.00042 -0.00042 1.76431 A18 1.59398 0.00008 0.00000 0.00117 0.00117 1.59514 A19 2.08770 0.00005 0.00000 0.00036 0.00035 2.08805 A20 2.07486 -0.00004 0.00000 -0.00048 -0.00048 2.07438 A21 2.00173 -0.00001 0.00000 -0.00018 -0.00018 2.00155 A22 2.12404 0.00002 0.00000 -0.00005 -0.00005 2.12399 A23 2.04994 -0.00001 0.00000 -0.00018 -0.00018 2.04976 A24 2.04994 -0.00001 0.00000 -0.00018 -0.00018 2.04976 A25 1.80460 -0.00003 0.00000 -0.00016 -0.00016 1.80445 A26 1.59398 0.00008 0.00000 0.00117 0.00117 1.59514 A27 1.76473 -0.00005 0.00000 -0.00042 -0.00042 1.76431 A28 2.07486 -0.00004 0.00000 -0.00048 -0.00048 2.07438 A29 2.08770 0.00005 0.00000 0.00036 0.00035 2.08805 A30 2.00173 -0.00001 0.00000 -0.00018 -0.00018 2.00155 D1 1.12962 0.00005 0.00000 0.00036 0.00036 1.12998 D2 -1.63956 0.00005 0.00000 0.00164 0.00164 -1.63792 D3 3.07219 -0.00001 0.00000 -0.00011 -0.00011 3.07208 D4 0.30301 -0.00001 0.00000 0.00118 0.00118 0.30418 D5 -0.60042 -0.00002 0.00000 -0.00078 -0.00078 -0.60121 D6 2.91358 -0.00002 0.00000 0.00050 0.00050 2.91408 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09688 0.00003 0.00000 0.00018 0.00018 -2.09670 D9 2.17061 0.00002 0.00000 0.00015 0.00015 2.17076 D10 -2.17061 -0.00002 0.00000 -0.00015 -0.00015 -2.17076 D11 2.01569 0.00000 0.00000 0.00003 0.00003 2.01572 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09688 -0.00003 0.00000 -0.00018 -0.00018 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01569 0.00000 0.00000 -0.00003 -0.00003 -2.01572 D16 -1.12962 -0.00005 0.00000 -0.00036 -0.00036 -1.12998 D17 0.60042 0.00002 0.00000 0.00078 0.00078 0.60121 D18 -3.07219 0.00001 0.00000 0.00011 0.00011 -3.07208 D19 1.63956 -0.00005 0.00000 -0.00164 -0.00164 1.63792 D20 -2.91358 0.00002 0.00000 -0.00050 -0.00050 -2.91408 D21 -0.30301 0.00001 0.00000 -0.00118 -0.00118 -0.30418 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17061 -0.00002 0.00000 -0.00015 -0.00015 -2.17076 D24 2.09688 -0.00003 0.00000 -0.00018 -0.00018 2.09670 D25 -2.09688 0.00003 0.00000 0.00018 0.00018 -2.09670 D26 2.01569 0.00000 0.00000 0.00003 0.00003 2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17061 0.00002 0.00000 0.00015 0.00015 2.17076 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01569 0.00000 0.00000 -0.00003 -0.00003 -2.01572 D31 1.12962 0.00005 0.00000 0.00036 0.00036 1.12998 D32 -1.63956 0.00005 0.00000 0.00164 0.00164 -1.63792 D33 3.07219 -0.00001 0.00000 -0.00011 -0.00011 3.07208 D34 0.30301 -0.00001 0.00000 0.00118 0.00118 0.30418 D35 -0.60042 -0.00002 0.00000 -0.00078 -0.00078 -0.60121 D36 2.91358 -0.00002 0.00000 0.00050 0.00050 2.91408 D37 -1.12962 -0.00005 0.00000 -0.00036 -0.00036 -1.12998 D38 0.60042 0.00002 0.00000 0.00078 0.00078 0.60121 D39 -3.07219 0.00001 0.00000 0.00011 0.00011 -3.07208 D40 1.63956 -0.00005 0.00000 -0.00164 -0.00164 1.63792 D41 -2.91358 0.00002 0.00000 -0.00050 -0.00050 -2.91408 D42 -0.30301 0.00001 0.00000 -0.00118 -0.00118 -0.30418 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-7.283766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226666 -1.183376 1.069911 2 6 0 0.414295 -0.002079 1.389774 3 6 0 -0.127970 1.227655 1.069911 4 6 0 -0.127970 1.227655 -1.069911 5 6 0 0.414295 -0.002079 -1.389774 6 6 0 -0.226666 -1.183376 -1.069911 7 1 0 1.475094 -0.045503 1.566959 8 1 0 0.254099 -2.121237 1.276444 9 1 0 -1.300134 -1.214261 1.096061 10 1 0 -1.195322 1.346174 1.096061 11 1 0 0.427841 2.123083 1.276444 12 1 0 0.427841 2.123083 -1.276444 13 1 0 -1.195322 1.346174 -1.096061 14 1 0 1.475094 -0.045503 -1.566959 15 1 0 -1.300134 -1.214261 -1.096061 16 1 0 0.254099 -2.121237 -1.276444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.413050 1.381524 0.000000 4 C 3.225158 2.802917 2.139821 0.000000 5 C 2.802917 2.779549 2.802917 1.381524 0.000000 6 C 2.139821 2.802917 3.225158 2.413050 1.381524 7 H 2.106608 1.076370 2.106608 3.338236 3.141568 8 H 1.073952 2.128224 3.376937 4.106876 3.409577 9 H 1.074231 2.120123 2.708801 3.468192 3.253926 10 H 2.708801 2.120123 1.074231 2.417586 3.253926 11 H 3.376937 2.128224 1.073952 2.572177 3.409577 12 H 4.106876 3.409577 2.572177 1.073952 2.128224 13 H 3.468192 3.253926 2.417586 1.074231 2.120123 14 H 3.338236 3.141568 3.338236 2.106608 1.076370 15 H 2.417586 3.253926 3.468192 2.708801 2.120123 16 H 2.572177 3.409577 4.106876 3.376937 2.128224 6 7 8 9 10 6 C 0.000000 7 H 3.338236 0.000000 8 H 2.572177 2.425675 0.000000 9 H 2.417586 3.047889 1.808531 0.000000 10 H 3.468192 3.047889 3.762486 2.562580 0.000000 11 H 4.106876 2.425675 4.247874 3.762486 1.808531 12 H 3.376937 3.726183 4.955973 4.444383 2.977755 13 H 2.708801 4.019896 4.444383 3.372271 2.192122 14 H 2.106608 3.133918 3.726183 4.019896 4.019896 15 H 1.074231 4.019896 2.977755 2.192122 3.372271 16 H 1.073952 3.726183 2.552888 2.977755 4.444383 11 12 13 14 15 11 H 0.000000 12 H 2.552888 0.000000 13 H 2.977755 1.808531 0.000000 14 H 3.726183 2.425675 3.047889 0.000000 15 H 4.444383 3.762486 2.562580 3.047889 0.000000 16 H 4.955973 4.247874 3.762486 2.425675 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206525 1.069911 -0.178316 2 6 0 0.000000 1.389774 0.413792 3 6 0 1.206525 1.069911 -0.178316 4 6 0 1.206525 -1.069911 -0.178316 5 6 0 0.000000 -1.389774 0.413792 6 6 0 -1.206525 -1.069911 -0.178316 7 1 0 0.000000 1.566959 1.475479 8 1 0 -2.123937 1.276444 0.340405 9 1 0 -1.281290 1.096061 -1.249623 10 1 0 1.281290 1.096061 -1.249623 11 1 0 2.123937 1.276444 0.340405 12 1 0 2.123937 -1.276444 0.340405 13 1 0 1.281290 -1.096061 -1.249623 14 1 0 0.000000 -1.566959 1.475479 15 1 0 -1.281290 -1.096061 -1.249623 16 1 0 -2.123937 -1.276444 0.340405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342591 3.7590828 2.3800542 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270057236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602802424 A.U. after 8 cycles Convg = 0.2698D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019587 0.000071040 0.000029086 2 6 -0.000015891 0.000000651 -0.000022347 3 6 0.000013715 -0.000072404 0.000029086 4 6 0.000013715 -0.000072404 -0.000029086 5 6 -0.000015891 0.000000651 0.000022347 6 6 0.000019587 0.000071040 -0.000029086 7 1 0.000001945 -0.000000080 0.000012014 8 1 0.000006334 0.000012917 -0.000016783 9 1 -0.000015237 0.000006423 0.000000936 10 1 -0.000015711 -0.000005156 0.000000936 11 1 0.000005257 -0.000013392 -0.000016783 12 1 0.000005257 -0.000013392 0.000016783 13 1 -0.000015711 -0.000005156 -0.000000936 14 1 0.000001945 -0.000000080 -0.000012014 15 1 -0.000015237 0.000006423 -0.000000936 16 1 0.000006334 0.000012917 0.000016783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072404 RMS 0.000024983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083435 RMS 0.000021981 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.01270 0.01422 0.01618 0.02054 Eigenvalues --- 0.03213 0.04124 0.04839 0.05307 0.05451 Eigenvalues --- 0.06292 0.06434 0.06462 0.06487 0.06643 Eigenvalues --- 0.07509 0.07869 0.08185 0.08285 0.08701 Eigenvalues --- 0.09766 0.09802 0.11087 0.14950 0.14975 Eigenvalues --- 0.15915 0.19264 0.23223 0.36054 0.36061 Eigenvalues --- 0.36061 0.36061 0.36119 0.36119 0.36119 Eigenvalues --- 0.36122 0.36529 0.36541 0.39299 0.41425 Eigenvalues --- 0.43078 0.459221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D27 D11 D26 D15 1 0.21879 0.21879 0.21556 0.21556 0.21556 D30 D12 D29 D13 D24 1 0.21556 0.21234 0.21234 0.21114 0.21114 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9511 Tangent TS vect // Eig F Eigenval 1 R1 0.04196 -0.00422 0.00000 0.03213 2 R2 -0.62548 0.55490 0.00001 0.01270 3 R3 0.00269 0.00000 0.00000 0.01422 4 R4 0.00194 0.00000 0.00001 0.01618 5 R5 -0.04196 0.00422 0.00000 0.02054 6 R6 0.00000 0.00000 0.00000 0.00598 7 R7 0.62548 -0.55490 0.00000 0.04124 8 R8 -0.00194 0.00000 0.00000 0.04839 9 R9 -0.00269 0.00000 0.00000 0.05307 10 R10 -0.04196 0.00422 -0.00002 0.05451 11 R11 -0.00269 0.00000 0.00000 0.06292 12 R12 -0.00194 0.00000 0.00001 0.06434 13 R13 0.04196 -0.00422 0.00000 0.06462 14 R14 0.00000 0.00000 0.00000 0.06487 15 R15 0.00194 0.00000 0.00000 0.06643 16 R16 0.00269 0.00000 0.00002 0.07509 17 A1 0.11931 -0.10886 0.00000 0.07869 18 A2 -0.02299 -0.00525 0.00000 0.08185 19 A3 -0.02259 0.03586 0.00000 0.08285 20 A4 -0.01078 -0.03665 0.00000 0.08701 21 A5 0.01046 0.02519 -0.00002 0.09766 22 A6 -0.01781 0.03603 0.00000 0.09802 23 A7 0.00000 0.00000 0.00003 0.11087 24 A8 -0.00364 -0.00557 0.00000 0.14950 25 A9 0.00364 0.00557 0.00000 0.14975 26 A10 -0.11931 0.10886 0.00000 0.15915 27 A11 0.02259 -0.03586 0.00000 0.19264 28 A12 0.02299 0.00525 -0.00010 0.23223 29 A13 -0.01046 -0.02519 -0.00001 0.36054 30 A14 0.01078 0.03665 0.00000 0.36061 31 A15 0.01781 -0.03603 0.00000 0.36061 32 A16 -0.11931 0.10886 0.00000 0.36061 33 A17 0.01078 0.03665 0.00000 0.36119 34 A18 -0.01046 -0.02519 0.00000 0.36119 35 A19 0.02299 0.00525 0.00000 0.36119 36 A20 0.02259 -0.03586 0.00003 0.36122 37 A21 0.01781 -0.03603 0.00000 0.36529 38 A22 0.00000 0.00000 0.00001 0.36541 39 A23 0.00364 0.00557 0.00000 0.39299 40 A24 -0.00364 -0.00557 0.00000 0.41425 41 A25 0.11931 -0.10886 0.00000 0.43078 42 A26 0.01046 0.02519 -0.00017 0.45922 43 A27 -0.01078 -0.03665 0.000001000.00000 44 A28 -0.02259 0.03586 0.000001000.00000 45 A29 -0.02299 -0.00525 0.000001000.00000 46 A30 -0.01781 0.03603 0.000001000.00000 47 D1 0.06019 -0.05491 0.000001000.00000 48 D2 0.05945 -0.05605 0.000001000.00000 49 D3 0.11970 -0.17961 0.000001000.00000 50 D4 0.11896 -0.18075 0.000001000.00000 51 D5 -0.01597 -0.03175 0.000001000.00000 52 D6 -0.01671 -0.03288 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00066 -0.02653 0.000001000.00000 55 D9 0.01784 -0.06485 0.000001000.00000 56 D10 -0.01784 0.06485 0.000001000.00000 57 D11 -0.01718 0.03832 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00066 0.02653 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01718 -0.03832 0.000001000.00000 62 D16 0.06019 -0.05491 0.000001000.00000 63 D17 -0.01597 -0.03175 0.000001000.00000 64 D18 0.11970 -0.17961 0.000001000.00000 65 D19 0.05945 -0.05605 0.000001000.00000 66 D20 -0.01671 -0.03288 0.000001000.00000 67 D21 0.11896 -0.18075 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01784 -0.06485 0.000001000.00000 70 D24 0.00066 -0.02653 0.000001000.00000 71 D25 -0.00066 0.02653 0.000001000.00000 72 D26 0.01718 -0.03832 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01784 0.06485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01718 0.03832 0.000001000.00000 77 D31 -0.06019 0.05491 0.000001000.00000 78 D32 -0.05945 0.05605 0.000001000.00000 79 D33 -0.11970 0.17961 0.000001000.00000 80 D34 -0.11896 0.18075 0.000001000.00000 81 D35 0.01597 0.03175 0.000001000.00000 82 D36 0.01671 0.03288 0.000001000.00000 83 D37 -0.06019 0.05491 0.000001000.00000 84 D38 0.01597 0.03175 0.000001000.00000 85 D39 -0.11970 0.17961 0.000001000.00000 86 D40 -0.05945 0.05605 0.000001000.00000 87 D41 0.01671 0.03288 0.000001000.00000 88 D42 -0.11896 0.18075 0.000001000.00000 RFO step: Lambda0=3.212740769D-02 Lambda=-1.46576780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023297 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00008 0.00000 -0.00020 -0.00020 2.61051 R2 4.04368 0.00001 0.00000 -0.00001 -0.00001 4.04366 R3 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R4 2.03000 0.00002 0.00000 0.00005 0.00005 2.03005 R5 2.61070 -0.00008 0.00000 -0.00020 -0.00020 2.61051 R6 2.03405 0.00000 0.00000 0.00001 0.00001 2.03406 R7 4.04368 0.00001 0.00000 -0.00001 -0.00001 4.04366 R8 2.03000 0.00002 0.00000 0.00005 0.00005 2.03005 R9 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R10 2.61070 -0.00008 0.00000 -0.00020 -0.00020 2.61051 R11 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R12 2.03000 0.00002 0.00000 0.00005 0.00005 2.03005 R13 2.61070 -0.00008 0.00000 -0.00020 -0.00020 2.61051 R14 2.03405 0.00000 0.00000 0.00001 0.00001 2.03406 R15 2.03000 0.00002 0.00000 0.00005 0.00005 2.03005 R16 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 A1 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A2 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A3 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A4 1.76431 -0.00002 0.00000 -0.00020 -0.00020 1.76411 A5 1.59514 0.00000 0.00000 0.00007 0.00007 1.59521 A6 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A7 2.12399 -0.00006 0.00000 -0.00032 -0.00032 2.12367 A8 2.04976 0.00003 0.00000 0.00013 0.00013 2.04988 A9 2.04976 0.00003 0.00000 0.00013 0.00013 2.04988 A10 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A11 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A12 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A13 1.59514 0.00000 0.00000 0.00007 0.00007 1.59521 A14 1.76431 -0.00002 0.00000 -0.00020 -0.00020 1.76411 A15 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A16 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A17 1.76431 -0.00002 0.00000 -0.00020 -0.00020 1.76411 A18 1.59514 0.00000 0.00000 0.00007 0.00007 1.59521 A19 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A20 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A21 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12399 -0.00006 0.00000 -0.00032 -0.00032 2.12367 A23 2.04976 0.00003 0.00000 0.00013 0.00013 2.04988 A24 2.04976 0.00003 0.00000 0.00013 0.00013 2.04988 A25 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A26 1.59514 0.00000 0.00000 0.00007 0.00007 1.59521 A27 1.76431 -0.00002 0.00000 -0.00020 -0.00020 1.76411 A28 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A29 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A30 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 D1 1.12998 0.00000 0.00000 0.00015 0.00015 1.13013 D2 -1.63792 0.00000 0.00000 0.00031 0.00031 -1.63761 D3 3.07208 -0.00001 0.00000 -0.00009 -0.00009 3.07199 D4 0.30418 -0.00001 0.00000 0.00006 0.00006 0.30425 D5 -0.60121 0.00000 0.00000 0.00008 0.00008 -0.60113 D6 2.91408 0.00000 0.00000 0.00023 0.00023 2.91431 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00000 0.00000 0.00000 0.00000 -2.09670 D9 2.17076 0.00000 0.00000 -0.00009 -0.00009 2.17067 D10 -2.17076 0.00000 0.00000 0.00009 0.00009 -2.17067 D11 2.01572 0.00000 0.00000 0.00009 0.00009 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01572 0.00000 0.00000 -0.00009 -0.00009 -2.01582 D16 -1.12998 0.00000 0.00000 -0.00015 -0.00015 -1.13013 D17 0.60121 0.00000 0.00000 -0.00008 -0.00008 0.60113 D18 -3.07208 0.00001 0.00000 0.00009 0.00009 -3.07199 D19 1.63792 0.00000 0.00000 -0.00031 -0.00031 1.63761 D20 -2.91408 0.00000 0.00000 -0.00023 -0.00023 -2.91431 D21 -0.30418 0.00001 0.00000 -0.00006 -0.00006 -0.30425 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17076 0.00000 0.00000 0.00009 0.00009 -2.17067 D24 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 D25 -2.09670 0.00000 0.00000 0.00000 0.00000 -2.09670 D26 2.01572 0.00000 0.00000 0.00009 0.00009 2.01582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17076 0.00000 0.00000 -0.00009 -0.00009 2.17067 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01572 0.00000 0.00000 -0.00009 -0.00009 -2.01582 D31 1.12998 0.00000 0.00000 0.00015 0.00015 1.13013 D32 -1.63792 0.00000 0.00000 0.00031 0.00031 -1.63761 D33 3.07208 -0.00001 0.00000 -0.00009 -0.00009 3.07199 D34 0.30418 -0.00001 0.00000 0.00006 0.00006 0.30425 D35 -0.60121 0.00000 0.00000 0.00008 0.00008 -0.60113 D36 2.91408 0.00000 0.00000 0.00023 0.00023 2.91431 D37 -1.12998 0.00000 0.00000 -0.00015 -0.00015 -1.13013 D38 0.60121 0.00000 0.00000 -0.00008 -0.00008 0.60113 D39 -3.07208 0.00001 0.00000 0.00009 0.00009 -3.07199 D40 1.63792 0.00000 0.00000 -0.00031 -0.00031 1.63761 D41 -2.91408 0.00000 0.00000 -0.00023 -0.00023 -2.91431 D42 -0.30418 0.00001 0.00000 -0.00006 -0.00006 -0.30425 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-7.328699D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3158 1.5105 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1398 4.3477 1.576 -DE/DX = 0.0 ! ! R3 R(1,8) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0742 1.0746 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5105 1.3158 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0764 1.0756 1.0756 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.576 4.3477 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 1.0833 1.0746 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 1.0855 1.0734 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5105 1.3158 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.074 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 1.0833 1.0746 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3158 1.5105 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 1.0756 1.0756 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0746 1.0833 -DE/DX = 0.0 ! ! R16 R(6,16) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3872 55.0797 114.7608 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6365 121.8438 108.6435 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8534 121.8432 108.7942 -DE/DX = 0.0 ! ! A4 A(6,1,8) 101.0877 114.2581 108.6902 -DE/DX = 0.0 ! ! A5 A(6,1,9) 91.3949 101.0308 108.6896 -DE/DX = 0.0 ! ! A6 A(8,1,9) 114.6802 116.3128 106.9892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6957 124.4401 124.4401 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 117.4424 119.4289 116.1215 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4424 116.1215 119.4289 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3872 114.7608 55.0797 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8534 108.7942 121.8432 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6365 108.6435 121.8438 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3949 108.6896 101.0308 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0877 108.6902 114.2581 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6802 106.9892 116.3128 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3872 114.7608 55.0797 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0877 108.6902 114.2581 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3949 108.6896 101.0308 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6365 108.6435 121.8438 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8534 108.7942 121.8432 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6802 106.9892 116.3128 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6957 124.4401 124.4401 -DE/DX = -0.0001 ! ! A23 A(4,5,14) 117.4424 116.1215 119.4289 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4424 119.4289 116.1215 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3872 55.0797 114.7608 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3949 101.0308 108.6896 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0877 114.2581 108.6902 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8534 121.8432 108.7942 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6365 121.8438 108.6435 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6802 116.3128 106.9892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7429 81.9162 116.6209 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -93.8461 -99.2534 -64.5136 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 176.0175 -179.0951 -121.5053 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 17.4285 -0.2647 57.3602 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -34.4466 1.0591 -5.3659 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 166.9645 179.8896 173.4996 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1319 -121.2967 -122.0435 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3756 113.0275 121.8485 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -124.3756 -113.0275 -121.8485 -DE/DX = 0.0 ! ! D11 D(8,1,6,15) 115.4925 125.6759 116.1081 -DE/DX = 0.0 ! ! D12 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 120.1319 121.2967 122.0435 -DE/DX = 0.0 ! ! D14 D(9,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(9,1,6,16) -115.4925 -125.6759 -116.1081 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7429 -116.6209 -81.9162 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4466 5.3659 -1.0591 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0175 121.5053 179.0951 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 93.8461 64.5136 99.2534 -DE/DX = 0.0 ! ! D20 D(7,2,3,10) -166.9645 -173.4996 -179.8896 -DE/DX = 0.0 ! ! D21 D(7,2,3,11) -17.4285 -57.3602 0.2647 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.3756 -121.8485 -113.0275 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 120.1319 122.0435 121.2967 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1319 -122.0435 -121.2967 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.4925 116.1081 125.6759 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.3756 121.8485 113.0275 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.4925 -116.1081 -125.6759 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7429 116.6209 81.9162 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8461 -64.5136 -99.2534 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.0175 -121.5053 -179.0951 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 17.4285 57.3602 -0.2647 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.4466 -5.3659 1.0591 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 166.9645 173.4996 179.8896 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7429 -81.9162 -116.6209 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.4466 -1.0591 5.3659 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.0175 179.0951 121.5053 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8461 99.2534 64.5136 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9645 -179.8896 -173.4996 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.4285 0.2647 -57.3602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226666 -1.183376 1.069911 2 6 0 0.414295 -0.002079 1.389774 3 6 0 -0.127970 1.227655 1.069911 4 6 0 -0.127970 1.227655 -1.069911 5 6 0 0.414295 -0.002079 -1.389774 6 6 0 -0.226666 -1.183376 -1.069911 7 1 0 1.475094 -0.045503 1.566959 8 1 0 0.254099 -2.121237 1.276444 9 1 0 -1.300134 -1.214261 1.096061 10 1 0 -1.195322 1.346174 1.096061 11 1 0 0.427841 2.123083 1.276444 12 1 0 0.427841 2.123083 -1.276444 13 1 0 -1.195322 1.346174 -1.096061 14 1 0 1.475094 -0.045503 -1.566959 15 1 0 -1.300134 -1.214261 -1.096061 16 1 0 0.254099 -2.121237 -1.276444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.413050 1.381524 0.000000 4 C 3.225158 2.802917 2.139821 0.000000 5 C 2.802917 2.779549 2.802917 1.381524 0.000000 6 C 2.139821 2.802917 3.225158 2.413050 1.381524 7 H 2.106608 1.076370 2.106608 3.338236 3.141568 8 H 1.073952 2.128224 3.376937 4.106876 3.409577 9 H 1.074231 2.120123 2.708801 3.468192 3.253926 10 H 2.708801 2.120123 1.074231 2.417586 3.253926 11 H 3.376937 2.128224 1.073952 2.572177 3.409577 12 H 4.106876 3.409577 2.572177 1.073952 2.128224 13 H 3.468192 3.253926 2.417586 1.074231 2.120123 14 H 3.338236 3.141568 3.338236 2.106608 1.076370 15 H 2.417586 3.253926 3.468192 2.708801 2.120123 16 H 2.572177 3.409577 4.106876 3.376937 2.128224 6 7 8 9 10 6 C 0.000000 7 H 3.338236 0.000000 8 H 2.572177 2.425675 0.000000 9 H 2.417586 3.047889 1.808531 0.000000 10 H 3.468192 3.047889 3.762486 2.562580 0.000000 11 H 4.106876 2.425675 4.247874 3.762486 1.808531 12 H 3.376937 3.726183 4.955973 4.444383 2.977755 13 H 2.708801 4.019896 4.444383 3.372271 2.192122 14 H 2.106608 3.133918 3.726183 4.019896 4.019896 15 H 1.074231 4.019896 2.977755 2.192122 3.372271 16 H 1.073952 3.726183 2.552888 2.977755 4.444383 11 12 13 14 15 11 H 0.000000 12 H 2.552888 0.000000 13 H 2.977755 1.808531 0.000000 14 H 3.726183 2.425675 3.047889 0.000000 15 H 4.444383 3.762486 2.562580 3.047889 0.000000 16 H 4.955973 4.247874 3.762486 2.425675 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206525 1.069911 -0.178316 2 6 0 0.000000 1.389774 0.413792 3 6 0 1.206525 1.069911 -0.178316 4 6 0 1.206525 -1.069911 -0.178316 5 6 0 0.000000 -1.389774 0.413792 6 6 0 -1.206525 -1.069911 -0.178316 7 1 0 0.000000 1.566959 1.475479 8 1 0 -2.123937 1.276444 0.340405 9 1 0 -1.281290 1.096061 -1.249623 10 1 0 1.281290 1.096061 -1.249623 11 1 0 2.123937 1.276444 0.340405 12 1 0 2.123937 -1.276444 0.340405 13 1 0 1.281290 -1.096061 -1.249623 14 1 0 0.000000 -1.566959 1.475479 15 1 0 -1.281290 -1.096061 -1.249623 16 1 0 -2.123937 -1.276444 0.340405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342591 3.7590828 2.3800542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03905 -0.94469 -0.87854 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66470 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52285 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31354 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17071 0.26438 0.28743 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34071 0.35698 0.37638 0.38690 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43028 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84096 0.87183 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00486 1.01018 1.07034 Alpha virt. eigenvalues -- 1.08305 1.09475 1.12991 1.16174 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25778 1.31737 1.32585 1.32648 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37349 1.40827 1.41334 Alpha virt. eigenvalues -- 1.43863 1.46668 1.47393 1.61233 1.78578 Alpha virt. eigenvalues -- 1.84858 1.86658 1.97394 2.11053 2.63481 Alpha virt. eigenvalues -- 2.69544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342108 0.439241 -0.105725 -0.019995 -0.033007 0.081167 2 C 0.439241 5.281926 0.439241 -0.033007 -0.086059 -0.033007 3 C -0.105725 0.439241 5.342108 0.081167 -0.033007 -0.019995 4 C -0.019995 -0.033007 0.081167 5.342108 0.439241 -0.105725 5 C -0.033007 -0.086059 -0.033007 0.439241 5.281926 0.439241 6 C 0.081167 -0.033007 -0.019995 -0.105725 0.439241 5.342108 7 H -0.043489 0.407753 -0.043489 0.000475 -0.000292 0.000475 8 H 0.392453 -0.044220 0.003244 0.000120 0.000417 -0.009487 9 H 0.395170 -0.054291 0.000908 0.000332 -0.000075 -0.016293 10 H 0.000908 -0.054291 0.395170 -0.016293 -0.000075 0.000332 11 H 0.003244 -0.044220 0.392453 -0.009487 0.000417 0.000120 12 H 0.000120 0.000417 -0.009487 0.392453 -0.044220 0.003244 13 H 0.000332 -0.000075 -0.016293 0.395170 -0.054291 0.000908 14 H 0.000475 -0.000292 0.000475 -0.043489 0.407753 -0.043489 15 H -0.016293 -0.000075 0.000332 0.000908 -0.054291 0.395170 16 H -0.009487 0.000417 0.000120 0.003244 -0.044220 0.392453 7 8 9 10 11 12 1 C -0.043489 0.392453 0.395170 0.000908 0.003244 0.000120 2 C 0.407753 -0.044220 -0.054291 -0.054291 -0.044220 0.000417 3 C -0.043489 0.003244 0.000908 0.395170 0.392453 -0.009487 4 C 0.000475 0.000120 0.000332 -0.016293 -0.009487 0.392453 5 C -0.000292 0.000417 -0.000075 -0.000075 0.000417 -0.044220 6 C 0.000475 -0.009487 -0.016293 0.000332 0.000120 0.003244 7 H 0.469810 -0.002371 0.002375 0.002375 -0.002371 -0.000007 8 H -0.002371 0.468342 -0.023494 -0.000029 -0.000059 -0.000001 9 H 0.002375 -0.023494 0.477450 0.001743 -0.000029 -0.000004 10 H 0.002375 -0.000029 0.001743 0.477450 -0.023494 0.000227 11 H -0.002371 -0.000059 -0.000029 -0.023494 0.468342 -0.000081 12 H -0.000007 -0.000001 -0.000004 0.000227 -0.000081 0.468342 13 H -0.000006 -0.000004 -0.000069 -0.001576 0.000227 -0.023494 14 H 0.000041 -0.000007 -0.000006 -0.000006 -0.000007 -0.002371 15 H -0.000006 0.000227 -0.001576 -0.000069 -0.000004 -0.000029 16 H -0.000007 -0.000081 0.000227 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000332 0.000475 -0.016293 -0.009487 2 C -0.000075 -0.000292 -0.000075 0.000417 3 C -0.016293 0.000475 0.000332 0.000120 4 C 0.395170 -0.043489 0.000908 0.003244 5 C -0.054291 0.407753 -0.054291 -0.044220 6 C 0.000908 -0.043489 0.395170 0.392453 7 H -0.000006 0.000041 -0.000006 -0.000007 8 H -0.000004 -0.000007 0.000227 -0.000081 9 H -0.000069 -0.000006 -0.001576 0.000227 10 H -0.001576 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023494 -0.002371 -0.000029 -0.000059 13 H 0.477450 0.002375 0.001743 -0.000029 14 H 0.002375 0.469810 0.002375 -0.002371 15 H 0.001743 0.002375 0.477450 -0.023494 16 H -0.000029 -0.002371 -0.023494 0.468342 Mulliken atomic charges: 1 1 C -0.427223 2 C -0.219457 3 C -0.427223 4 C -0.427223 5 C -0.219457 6 C -0.427223 7 H 0.208735 8 H 0.214951 9 H 0.217633 10 H 0.217633 11 H 0.214951 12 H 0.214951 13 H 0.217633 14 H 0.208735 15 H 0.217633 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005361 2 C -0.010722 3 C 0.005361 4 C 0.005361 5 C -0.010722 6 C 0.005361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7133 YY= -44.8231 ZZ= -36.1448 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1804 YY= -5.9294 ZZ= 2.7490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4190 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2478 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8312 YYYY= -435.1610 ZZZZ= -89.1349 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4667 XXZZ= -68.2378 YYZZ= -75.9972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288270057236D+02 E-N=-9.959989273477D+02 KE= 2.312128662907D+02 Symmetry A1 KE= 7.439057816360D+01 Symmetry A2 KE= 3.974645853806D+01 Symmetry B1 KE= 4.104571180375D+01 Symmetry B2 KE= 7.603011778528D+01 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\30-Oct-2012\0\\# o pt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-0 .2266659974,-1.1833759761,1.069910538\C,0.414295251,-0.0020785632,1.38 97744035\C,-0.1279698115,1.2276545316,1.069910511\C,-0.1279697905,1.22 76545068,-1.0699105409\C,0.4142952783,-0.0020785954,-1.3897743942\C,-0 .2266659764,-1.1833760008,-1.0699105139\H,1.4750935176,-0.0455026251,1 .5669590856\H,0.2540986735,-2.1212365632,1.2764438883\H,-1.3001343267, -1.2142608107,1.096061155\H,-1.1953222172,1.3461744425,1.0960611264\H, 0.4278410273,2.1230826245,1.2764438409\H,0.4278410524,2.1230825949,-1. 2764438806\H,-1.1953221957,1.3461744171,-1.0960611799\H,1.4750935484,- 0.0455026614,-1.5669590545\H,-1.3001343052,-1.2142608361,-1.0960611513 \H,0.2540986986,-2.1212365927,-1.2764438331\\Version=EM64L-G09RevC.01\ State=1-A1\HF=-231.6028024\RMSD=2.698e-09\RMSF=2.498e-05\Dipole=-0.062 3468,0.0025522,0.\Quadrupole=2.0443278,2.3639997,-4.4083275,0.0131078, 0.,0.\PG=C02V [SGV(C2H2),X(C4H8)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 2 minutes 6.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 19:21:35 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2266659974,-1.1833759761,1.069910538 C,0,0.414295251,-0.0020785632,1.3897744035 C,0,-0.1279698115,1.2276545316,1.069910511 C,0,-0.1279697905,1.2276545068,-1.0699105409 C,0,0.4142952783,-0.0020785954,-1.3897743942 C,0,-0.2266659764,-1.1833760008,-1.0699105139 H,0,1.4750935176,-0.0455026251,1.5669590856 H,0,0.2540986735,-2.1212365632,1.2764438883 H,0,-1.3001343267,-1.2142608107,1.096061155 H,0,-1.1953222172,1.3461744425,1.0960611264 H,0,0.4278410273,2.1230826245,1.2764438409 H,0,0.4278410524,2.1230825949,-1.2764438806 H,0,-1.1953221957,1.3461744171,-1.0960611799 H,0,1.4750935484,-0.0455026614,-1.5669590545 H,0,-1.3001343052,-1.2142608361,-1.0960611513 H,0,0.2540986986,-2.1212365927,-1.2764438331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.074 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3872 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6365 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8534 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 101.0877 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 91.3949 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 114.6802 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6957 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.4424 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4424 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3872 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8534 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6365 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3949 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0877 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6802 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3872 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0877 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3949 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6365 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8534 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6802 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6957 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4424 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4424 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3872 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3949 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0877 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8534 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6365 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6802 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7429 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -93.8461 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 176.0175 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 17.4285 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -34.4466 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) 166.9645 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1319 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3756 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -124.3756 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,15) 115.4925 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 120.1319 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,16) -115.4925 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7429 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.4466 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.0175 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 93.8461 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,10) -166.9645 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,11) -17.4285 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.3756 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 120.1319 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1319 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.4925 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.3756 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.4925 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7429 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8461 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.0175 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 17.4285 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.4466 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 166.9645 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7429 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.4466 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.0175 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8461 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.9645 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.4285 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 -0.226666 -1.183376 1.069911 2 6 0 0.414295 -0.002079 1.389774 3 6 0 -0.127970 1.227655 1.069911 4 6 0 -0.127970 1.227655 -1.069911 5 6 0 0.414295 -0.002079 -1.389774 6 6 0 -0.226666 -1.183376 -1.069911 7 1 0 1.475094 -0.045503 1.566959 8 1 0 0.254099 -2.121237 1.276444 9 1 0 -1.300134 -1.214261 1.096061 10 1 0 -1.195322 1.346174 1.096061 11 1 0 0.427841 2.123083 1.276444 12 1 0 0.427841 2.123083 -1.276444 13 1 0 -1.195322 1.346174 -1.096061 14 1 0 1.475094 -0.045503 -1.566959 15 1 0 -1.300134 -1.214261 -1.096061 16 1 0 0.254099 -2.121237 -1.276444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.413050 1.381524 0.000000 4 C 3.225158 2.802917 2.139821 0.000000 5 C 2.802917 2.779549 2.802917 1.381524 0.000000 6 C 2.139821 2.802917 3.225158 2.413050 1.381524 7 H 2.106608 1.076370 2.106608 3.338236 3.141568 8 H 1.073952 2.128224 3.376937 4.106876 3.409577 9 H 1.074231 2.120123 2.708801 3.468192 3.253926 10 H 2.708801 2.120123 1.074231 2.417586 3.253926 11 H 3.376937 2.128224 1.073952 2.572177 3.409577 12 H 4.106876 3.409577 2.572177 1.073952 2.128224 13 H 3.468192 3.253926 2.417586 1.074231 2.120123 14 H 3.338236 3.141568 3.338236 2.106608 1.076370 15 H 2.417586 3.253926 3.468192 2.708801 2.120123 16 H 2.572177 3.409577 4.106876 3.376937 2.128224 6 7 8 9 10 6 C 0.000000 7 H 3.338236 0.000000 8 H 2.572177 2.425675 0.000000 9 H 2.417586 3.047889 1.808531 0.000000 10 H 3.468192 3.047889 3.762486 2.562580 0.000000 11 H 4.106876 2.425675 4.247874 3.762486 1.808531 12 H 3.376937 3.726183 4.955973 4.444383 2.977755 13 H 2.708801 4.019896 4.444383 3.372271 2.192122 14 H 2.106608 3.133918 3.726183 4.019896 4.019896 15 H 1.074231 4.019896 2.977755 2.192122 3.372271 16 H 1.073952 3.726183 2.552888 2.977755 4.444383 11 12 13 14 15 11 H 0.000000 12 H 2.552888 0.000000 13 H 2.977755 1.808531 0.000000 14 H 3.726183 2.425675 3.047889 0.000000 15 H 4.444383 3.762486 2.562580 3.047889 0.000000 16 H 4.955973 4.247874 3.762486 2.425675 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206525 1.069911 -0.178316 2 6 0 0.000000 1.389774 0.413792 3 6 0 1.206525 1.069911 -0.178316 4 6 0 1.206525 -1.069911 -0.178316 5 6 0 0.000000 -1.389774 0.413792 6 6 0 -1.206525 -1.069911 -0.178316 7 1 0 0.000000 1.566959 1.475479 8 1 0 -2.123937 1.276444 0.340405 9 1 0 -1.281290 1.096061 -1.249623 10 1 0 1.281290 1.096061 -1.249623 11 1 0 2.123937 1.276444 0.340405 12 1 0 2.123937 -1.276444 0.340405 13 1 0 1.281290 -1.096061 -1.249623 14 1 0 0.000000 -1.566959 1.475479 15 1 0 -1.281290 -1.096061 -1.249623 16 1 0 -2.123937 -1.276444 0.340405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342591 3.7590828 2.3800542 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270057236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read 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. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687804. SCF Done: E(RHF) = -231.602802424 A.U. after 1 cycles Convg = 0.2771D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652847. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4653183. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.47D-03 3.65D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.51D-04 3.88D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.25D-06 2.95D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.38D-08 3.24D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.50D-10 2.58D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.40D-12 3.48D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.09D-14 3.17D-08. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03905 -0.94469 -0.87854 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66470 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52285 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31354 -0.29210 Alpha virt. eigenvalues -- 0.14559 0.17071 0.26438 0.28743 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34071 0.35698 0.37638 0.38690 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43028 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84096 0.87183 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00486 1.01018 1.07034 Alpha virt. eigenvalues -- 1.08305 1.09475 1.12991 1.16174 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25778 1.31737 1.32585 1.32648 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37349 1.40827 1.41334 Alpha virt. eigenvalues -- 1.43863 1.46668 1.47393 1.61233 1.78578 Alpha virt. eigenvalues -- 1.84858 1.86658 1.97394 2.11053 2.63481 Alpha virt. eigenvalues -- 2.69544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342108 0.439241 -0.105725 -0.019995 -0.033007 0.081167 2 C 0.439241 5.281926 0.439241 -0.033007 -0.086059 -0.033007 3 C -0.105725 0.439241 5.342108 0.081167 -0.033007 -0.019995 4 C -0.019995 -0.033007 0.081167 5.342108 0.439241 -0.105725 5 C -0.033007 -0.086059 -0.033007 0.439241 5.281926 0.439241 6 C 0.081167 -0.033007 -0.019995 -0.105725 0.439241 5.342108 7 H -0.043489 0.407753 -0.043489 0.000475 -0.000292 0.000475 8 H 0.392453 -0.044220 0.003244 0.000120 0.000417 -0.009487 9 H 0.395170 -0.054291 0.000908 0.000332 -0.000075 -0.016293 10 H 0.000908 -0.054291 0.395170 -0.016293 -0.000075 0.000332 11 H 0.003244 -0.044220 0.392453 -0.009487 0.000417 0.000120 12 H 0.000120 0.000417 -0.009487 0.392453 -0.044220 0.003244 13 H 0.000332 -0.000075 -0.016293 0.395170 -0.054291 0.000908 14 H 0.000475 -0.000292 0.000475 -0.043489 0.407753 -0.043489 15 H -0.016293 -0.000075 0.000332 0.000908 -0.054291 0.395170 16 H -0.009487 0.000417 0.000120 0.003244 -0.044220 0.392453 7 8 9 10 11 12 1 C -0.043489 0.392453 0.395170 0.000908 0.003244 0.000120 2 C 0.407753 -0.044220 -0.054291 -0.054291 -0.044220 0.000417 3 C -0.043489 0.003244 0.000908 0.395170 0.392453 -0.009487 4 C 0.000475 0.000120 0.000332 -0.016293 -0.009487 0.392453 5 C -0.000292 0.000417 -0.000075 -0.000075 0.000417 -0.044220 6 C 0.000475 -0.009487 -0.016293 0.000332 0.000120 0.003244 7 H 0.469810 -0.002371 0.002375 0.002375 -0.002371 -0.000007 8 H -0.002371 0.468342 -0.023494 -0.000029 -0.000059 -0.000001 9 H 0.002375 -0.023494 0.477450 0.001743 -0.000029 -0.000004 10 H 0.002375 -0.000029 0.001743 0.477450 -0.023494 0.000227 11 H -0.002371 -0.000059 -0.000029 -0.023494 0.468342 -0.000081 12 H -0.000007 -0.000001 -0.000004 0.000227 -0.000081 0.468342 13 H -0.000006 -0.000004 -0.000069 -0.001576 0.000227 -0.023494 14 H 0.000041 -0.000007 -0.000006 -0.000006 -0.000007 -0.002371 15 H -0.000006 0.000227 -0.001576 -0.000069 -0.000004 -0.000029 16 H -0.000007 -0.000081 0.000227 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000332 0.000475 -0.016293 -0.009487 2 C -0.000075 -0.000292 -0.000075 0.000417 3 C -0.016293 0.000475 0.000332 0.000120 4 C 0.395170 -0.043489 0.000908 0.003244 5 C -0.054291 0.407753 -0.054291 -0.044220 6 C 0.000908 -0.043489 0.395170 0.392453 7 H -0.000006 0.000041 -0.000006 -0.000007 8 H -0.000004 -0.000007 0.000227 -0.000081 9 H -0.000069 -0.000006 -0.001576 0.000227 10 H -0.001576 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023494 -0.002371 -0.000029 -0.000059 13 H 0.477450 0.002375 0.001743 -0.000029 14 H 0.002375 0.469810 0.002375 -0.002371 15 H 0.001743 0.002375 0.477450 -0.023494 16 H -0.000029 -0.002371 -0.023494 0.468342 Mulliken atomic charges: 1 1 C -0.427223 2 C -0.219457 3 C -0.427223 4 C -0.427223 5 C -0.219457 6 C -0.427223 7 H 0.208735 8 H 0.214951 9 H 0.217633 10 H 0.217633 11 H 0.214951 12 H 0.214951 13 H 0.217633 14 H 0.208735 15 H 0.217633 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005361 2 C -0.010722 3 C 0.005361 4 C 0.005361 5 C -0.010722 6 C 0.005361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064474 2 C -0.169049 3 C 0.064474 4 C 0.064474 5 C -0.169049 6 C 0.064474 7 H 0.022874 8 H 0.004942 9 H 0.003672 10 H 0.003672 11 H 0.004942 12 H 0.004942 13 H 0.003672 14 H 0.022874 15 H 0.003672 16 H 0.004942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073088 2 C -0.146175 3 C 0.073088 4 C 0.073088 5 C -0.146175 6 C 0.073088 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7133 YY= -44.8231 ZZ= -36.1448 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1804 YY= -5.9294 ZZ= 2.7490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4190 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2478 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8312 YYYY= -435.1610 ZZZZ= -89.1349 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4667 XXZZ= -68.2378 YYZZ= -75.9972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288270057236D+02 E-N=-9.959989273427D+02 KE= 2.312128662891D+02 Symmetry A1 KE= 7.439057816502D+01 Symmetry A2 KE= 3.974645853858D+01 Symmetry B1 KE= 4.104571180062D+01 Symmetry B2 KE= 7.603011778489D+01 Exact polarizability: 74.243 0.000 63.743 0.000 0.000 50.334 Approx polarizability: 74.163 0.000 59.560 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1766 -2.9611 -0.0011 -0.0008 0.0074 5.5612 Low frequencies --- 7.2755 155.4251 382.0166 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -840.1766 155.4251 382.0166 Red. masses -- 8.4524 2.2247 5.3884 Frc consts -- 3.5154 0.0317 0.4633 IR Inten -- 1.6256 0.0000 0.0606 Raman Activ -- 27.0066 0.1940 41.9818 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 0.03 -0.04 0.01 0.16 -0.01 0.29 0.00 2 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 0.01 0.29 0.00 4 6 0.06 0.40 -0.03 0.04 -0.01 0.16 0.01 -0.29 0.00 5 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 0.06 -0.40 0.03 0.04 0.01 -0.16 -0.01 -0.29 0.00 7 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 -0.03 8 1 -0.01 0.02 0.03 0.04 -0.05 0.33 -0.02 0.28 -0.01 9 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 0.08 0.00 10 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 0.08 0.00 11 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 0.02 0.28 -0.01 12 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 0.02 -0.28 -0.01 13 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 -0.08 0.00 14 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 -0.03 15 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 -0.08 0.00 16 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 -0.02 -0.28 -0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2520 441.9073 459.2662 Red. masses -- 4.5469 2.1409 2.1540 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2559 0.0032 Raman Activ -- 21.0725 18.1574 1.7721 Depolar (P) -- 0.7500 0.7500 0.1194 Depolar (U) -- 0.8571 0.8571 0.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 -0.07 0.05 2 6 0.14 0.00 0.00 0.00 0.15 -0.01 0.00 0.14 -0.12 3 6 0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 -0.07 0.05 4 6 -0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 0.07 0.05 5 6 -0.14 0.00 0.00 0.00 0.15 0.01 0.00 -0.14 -0.12 6 6 -0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 0.07 0.05 7 1 0.17 0.00 0.00 0.00 0.54 -0.07 0.00 0.47 -0.17 8 1 0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 0.03 0.14 9 1 0.17 -0.22 0.04 -0.06 -0.24 0.09 -0.20 -0.18 0.06 10 1 0.17 0.22 -0.04 0.06 -0.24 0.09 0.20 -0.18 0.06 11 1 0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 0.03 0.14 12 1 -0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 -0.03 0.14 13 1 -0.17 0.22 0.04 -0.06 -0.24 -0.09 0.20 0.18 0.06 14 1 -0.17 0.00 0.00 0.00 0.54 0.07 0.00 -0.47 -0.17 15 1 -0.17 -0.22 -0.04 0.06 -0.24 -0.09 -0.20 0.18 0.06 16 1 -0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 -0.03 0.14 7 8 9 B2 A1 A1 Frequencies -- 459.6763 494.1916 858.4332 Red. masses -- 1.7178 1.8144 1.4372 Frc consts -- 0.2139 0.2611 0.6240 IR Inten -- 2.7395 0.0417 0.1266 Raman Activ -- 0.6561 8.2188 5.1430 Depolar (P) -- 0.7500 0.1993 0.7299 Depolar (U) -- 0.8571 0.3323 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.03 -0.08 0.05 0.02 0.03 0.00 -0.01 2 6 0.00 0.03 0.12 0.00 -0.10 -0.08 0.00 0.13 0.00 3 6 -0.09 -0.02 -0.03 0.08 0.05 0.02 -0.03 0.00 -0.01 4 6 0.09 -0.02 0.03 0.08 -0.05 0.02 -0.03 0.00 -0.01 5 6 0.00 0.03 -0.12 0.00 0.10 -0.08 0.00 -0.13 0.00 6 6 -0.09 -0.02 0.03 -0.08 -0.05 0.02 0.03 0.00 -0.01 7 1 0.00 0.13 0.10 0.00 -0.32 -0.04 0.00 -0.23 0.07 8 1 -0.04 0.03 -0.28 0.03 -0.01 0.25 0.03 -0.38 0.13 9 1 0.36 -0.09 -0.05 -0.32 0.12 0.04 -0.08 0.21 0.00 10 1 -0.36 -0.09 -0.05 0.32 0.12 0.04 0.08 0.21 0.00 11 1 0.04 0.03 -0.28 -0.03 -0.01 0.25 -0.03 -0.38 0.13 12 1 -0.04 0.03 0.28 -0.03 0.01 0.25 -0.03 0.38 0.13 13 1 0.36 -0.09 0.05 0.32 -0.12 0.04 0.08 -0.21 0.00 14 1 0.00 0.13 -0.10 0.00 0.32 -0.04 0.00 0.23 0.07 15 1 -0.36 -0.09 0.05 -0.32 -0.12 0.04 -0.08 -0.21 0.00 16 1 0.04 0.03 0.28 0.03 0.01 0.25 0.03 0.38 0.13 10 11 12 B1 B2 B1 Frequencies -- 865.4676 872.0290 886.0513 Red. masses -- 1.2605 1.4581 1.0882 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.9274 71.9353 7.4099 Raman Activ -- 1.1323 6.2445 0.6247 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.03 2 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.03 4 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.03 5 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.03 7 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 8 1 -0.06 -0.29 -0.04 -0.01 -0.38 0.04 0.07 -0.37 0.20 9 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.18 -0.02 10 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.18 0.02 11 1 -0.06 0.29 0.04 0.01 -0.38 0.04 0.07 0.37 -0.20 12 1 -0.06 -0.29 0.04 -0.01 -0.38 -0.04 0.07 -0.37 -0.20 13 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.18 0.02 14 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 15 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.18 -0.02 16 1 -0.06 0.29 -0.04 0.01 -0.38 -0.04 0.07 0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2609 1085.2311 1105.6769 Red. masses -- 1.2297 1.0422 1.8304 Frc consts -- 0.6976 0.7232 1.3184 IR Inten -- 0.0000 0.0000 2.6485 Raman Activ -- 0.7781 3.8325 7.2026 Depolar (P) -- 0.7500 0.7500 0.0468 Depolar (U) -- 0.8571 0.8571 0.0893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 -0.01 0.01 0.02 0.11 0.04 -0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.02 3 6 -0.03 0.00 -0.07 -0.01 -0.01 -0.02 -0.11 0.04 -0.01 4 6 0.03 0.00 0.07 0.01 -0.01 0.02 -0.11 -0.04 -0.01 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.02 6 6 0.03 0.00 -0.07 0.01 0.01 -0.02 0.11 -0.04 -0.01 7 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 -0.11 8 1 -0.11 0.27 -0.19 -0.15 -0.25 -0.14 0.20 -0.18 0.23 9 1 0.20 -0.27 0.04 0.26 0.24 0.01 -0.07 -0.09 0.01 10 1 0.20 0.27 -0.04 0.26 -0.24 -0.01 0.07 -0.09 0.01 11 1 -0.11 -0.27 0.19 -0.15 0.25 0.14 -0.20 -0.18 0.23 12 1 0.11 -0.27 -0.19 0.15 0.25 -0.14 -0.20 0.18 0.23 13 1 -0.20 0.27 0.04 -0.26 -0.24 0.01 0.07 0.09 0.01 14 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 -0.11 15 1 -0.20 -0.27 -0.04 -0.26 0.24 -0.01 -0.07 0.09 0.01 16 1 0.11 0.27 0.19 0.15 -0.25 0.14 0.20 0.18 0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2812 1130.9713 1160.7106 Red. masses -- 1.0766 1.9144 1.2596 Frc consts -- 0.7947 1.4427 0.9999 IR Inten -- 0.2034 26.3750 0.1553 Raman Activ -- 0.0001 0.1132 19.2842 Depolar (P) -- 0.7500 0.7500 0.3210 Depolar (U) -- 0.8571 0.8571 0.4860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 -0.02 3 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 -0.06 -0.03 0.00 4 6 -0.02 0.01 -0.03 0.14 -0.01 0.01 -0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.02 6 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 0.06 0.03 0.00 7 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 -0.13 0.00 8 1 -0.17 -0.19 -0.15 0.32 0.05 0.27 0.20 0.36 0.10 9 1 0.25 0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 0.01 10 1 0.25 -0.25 -0.01 0.08 0.17 0.01 0.03 0.24 0.01 11 1 -0.17 0.19 0.15 -0.32 0.05 0.27 -0.20 0.36 0.10 12 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 -0.20 -0.36 0.10 13 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 0.03 -0.24 0.01 14 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 0.13 0.00 15 1 0.25 -0.25 0.01 0.08 0.17 -0.01 -0.03 -0.24 0.01 16 1 -0.17 0.19 -0.15 -0.32 0.05 -0.27 0.20 -0.36 0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5791 1188.1778 1198.2363 Red. masses -- 1.2210 1.2180 1.2364 Frc consts -- 0.9723 1.0132 1.0459 IR Inten -- 31.5766 0.0000 0.0000 Raman Activ -- 2.9774 5.3774 6.9453 Depolar (P) -- 0.7500 0.1488 0.7500 Depolar (U) -- 0.8571 0.2591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.04 -0.02 -0.02 -0.01 -0.07 0.00 2 6 0.00 0.06 -0.04 0.00 -0.03 0.05 -0.01 0.00 0.00 3 6 -0.02 -0.03 0.03 0.04 -0.02 -0.02 -0.01 0.07 0.00 4 6 0.02 -0.03 -0.03 0.04 0.02 -0.02 0.01 0.07 0.00 5 6 0.00 0.06 0.04 0.00 0.03 0.05 0.01 0.00 0.00 6 6 -0.02 -0.03 -0.03 -0.04 0.02 -0.02 0.01 -0.07 0.00 7 1 0.00 -0.46 0.05 0.00 0.44 -0.03 -0.02 0.00 0.00 8 1 0.07 0.35 -0.02 -0.05 -0.03 -0.02 0.05 0.33 -0.04 9 1 0.02 -0.09 0.03 -0.02 0.38 -0.03 0.02 0.36 0.00 10 1 -0.02 -0.09 0.03 0.02 0.38 -0.03 0.02 -0.36 0.00 11 1 -0.07 0.35 -0.02 0.05 -0.03 -0.02 0.05 -0.33 0.04 12 1 0.07 0.35 0.02 0.05 0.03 -0.02 -0.05 -0.33 -0.04 13 1 0.02 -0.09 -0.03 0.02 -0.38 -0.03 -0.02 -0.36 0.00 14 1 0.00 -0.46 -0.05 0.00 -0.44 -0.03 0.02 0.00 0.00 15 1 -0.02 -0.09 -0.03 -0.02 -0.38 -0.03 -0.02 0.36 0.00 16 1 -0.07 0.35 0.02 -0.05 0.03 -0.02 -0.05 0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5143 1396.5005 1402.9876 Red. masses -- 1.2705 1.4492 2.0927 Frc consts -- 1.1115 1.6652 2.4270 IR Inten -- 20.3669 3.5616 2.1041 Raman Activ -- 3.2422 7.0380 2.6206 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.05 0.02 -0.05 0.02 0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 -0.04 -0.17 3 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 -0.02 0.03 0.09 4 6 0.03 0.07 0.00 -0.05 0.02 0.05 0.02 0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 -0.04 0.17 6 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 -0.02 0.03 -0.09 7 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 -0.04 -0.18 8 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 -0.07 -0.15 -0.04 9 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 0.41 0.06 0.07 10 1 0.06 -0.45 0.01 -0.20 0.23 0.05 -0.41 0.06 0.07 11 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 0.07 -0.15 -0.04 12 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 -0.07 -0.15 0.04 13 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 0.41 0.06 -0.07 14 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 -0.04 0.18 15 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 -0.41 0.06 -0.07 16 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 0.07 -0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.5605 1423.5772 1582.9963 Red. masses -- 1.8754 1.3473 1.3353 Frc consts -- 2.2203 1.6087 1.9714 IR Inten -- 0.1052 0.0000 10.4072 Raman Activ -- 9.9249 8.8556 0.0163 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 2 6 0.00 0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 4 6 0.01 0.01 -0.08 0.04 0.02 -0.06 -0.01 0.02 -0.03 5 6 0.00 -0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 0.01 -0.08 0.04 -0.02 0.06 -0.01 -0.02 0.03 7 1 0.00 0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 8 1 0.08 0.10 0.06 -0.05 0.01 -0.06 -0.19 -0.08 -0.24 9 1 -0.39 -0.20 -0.06 -0.19 -0.02 -0.05 -0.15 0.01 0.03 10 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 11 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 12 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 13 1 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 14 1 0.00 -0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 15 1 -0.39 0.20 -0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 16 1 0.08 -0.10 0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7617 1671.4083 1687.0135 Red. masses -- 1.1984 1.2688 1.5058 Frc consts -- 1.8071 2.0883 2.5249 IR Inten -- 0.0000 0.5795 0.0553 Raman Activ -- 9.3371 3.5436 23.4342 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 2 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 3 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 4 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 5 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 6 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 7 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 8 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 9 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 10 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 11 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 12 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 13 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 14 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 15 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 16 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1353 1747.3692 3301.9962 Red. masses -- 1.2398 2.8512 1.0710 Frc consts -- 2.0793 5.1291 6.8798 IR Inten -- 8.4658 0.0000 0.3928 Raman Activ -- 10.5443 22.1354 20.5518 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.12 0.02 0.03 -0.02 0.00 -0.01 2 6 0.00 0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 -0.04 3 6 0.06 -0.01 -0.04 0.12 -0.02 -0.03 0.02 0.00 -0.01 4 6 0.06 0.01 -0.04 -0.12 -0.02 0.03 -0.02 0.00 0.01 5 6 0.00 -0.02 0.03 0.22 0.00 0.00 0.00 -0.01 0.04 6 6 -0.06 0.01 -0.04 -0.12 0.02 -0.03 0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 0.54 8 1 0.16 0.01 0.33 0.00 0.01 -0.20 0.22 -0.05 -0.13 9 1 0.32 -0.07 -0.06 -0.30 0.01 0.08 0.01 0.00 0.19 10 1 -0.32 -0.07 -0.06 -0.30 -0.01 -0.08 -0.01 0.00 0.19 11 1 -0.16 0.01 0.33 0.00 -0.01 0.20 -0.22 -0.05 -0.13 12 1 -0.16 -0.01 0.33 0.00 -0.01 -0.20 0.22 -0.05 0.13 13 1 -0.32 0.07 -0.06 0.30 -0.01 0.08 0.01 0.00 -0.19 14 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 -0.54 15 1 0.32 0.07 -0.06 0.30 0.01 -0.08 -0.01 0.00 -0.19 16 1 0.16 -0.01 0.33 0.00 0.01 0.20 -0.22 -0.05 0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8874 3307.2931 3309.0039 Red. masses -- 1.0589 1.0815 1.0753 Frc consts -- 6.8062 6.9701 6.9374 IR Inten -- 0.0000 27.4393 31.1076 Raman Activ -- 27.1191 77.5794 2.1896 Depolar (P) -- 0.7500 0.7025 0.7500 Depolar (U) -- 0.8571 0.8253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.04 3 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 6 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 0.07 0.41 8 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 -0.17 0.03 0.10 9 1 0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 10 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.35 11 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 12 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 13 1 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.35 14 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 0.07 -0.41 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 0.35 16 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 0.17 0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4969 3324.6341 3379.7160 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8455 6.9319 7.5043 IR Inten -- 31.0221 1.0731 0.0000 Raman Activ -- 0.2905 362.2419 23.4293 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 4 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 7 1 0.00 0.00 0.00 0.00 0.04 0.22 0.00 0.00 0.00 8 1 -0.29 0.06 0.17 -0.26 0.05 0.15 -0.34 0.07 0.19 9 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 10 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 11 1 -0.29 -0.06 -0.17 0.26 0.05 0.15 -0.34 -0.07 -0.19 12 1 -0.29 0.06 -0.17 0.26 -0.05 0.15 0.34 -0.07 0.19 13 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 14 1 0.00 0.00 0.00 0.00 -0.04 0.22 0.00 0.00 0.00 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 16 1 -0.29 -0.06 0.17 -0.26 -0.05 0.15 0.34 0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8178 3396.7862 3403.6149 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5729 7.6027 IR Inten -- 1.5614 12.4614 40.1865 Raman Activ -- 36.1155 92.0978 97.5050 Depolar (P) -- 0.7500 0.7500 0.6056 Depolar (U) -- 0.8571 0.8571 0.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 4 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 7 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 8 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 9 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 10 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 11 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 12 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 13 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 14 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 15 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 16 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.02340 480.10148 758.27734 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21761 0.18041 0.11422 Rotational constants (GHZ): 4.53426 3.75908 2.38005 1 imaginary frequencies ignored. Zero-point vibrational energy 398738.7 (Joules/Mol) 95.30085 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.62 549.64 568.68 635.81 660.78 (Kelvin) 661.37 711.03 1235.09 1245.21 1254.65 1274.83 1411.81 1561.40 1590.82 1610.39 1627.21 1670.00 1672.69 1709.52 1723.99 1753.17 2009.25 2018.58 2039.55 2048.21 2277.58 2301.70 2404.78 2427.23 2427.41 2514.07 4750.83 4752.11 4758.45 4760.91 4773.13 4783.40 4862.65 4868.55 4887.21 4897.04 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.561 73.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.055 15.599 8.939 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.129040D-56 -56.889277 -130.992400 Total V=0 0.926074D+13 12.966646 29.856805 Vib (Bot) 0.648000D-69 -69.188425 -159.312237 Vib (Bot) 1 0.130253D+01 0.114788 0.264310 Vib (Bot) 2 0.472624D+00 -0.325484 -0.749455 Vib (Bot) 3 0.452505D+00 -0.344376 -0.792956 Vib (Bot) 4 0.390599D+00 -0.408269 -0.940075 Vib (Bot) 5 0.370572D+00 -0.431127 -0.992707 Vib (Bot) 6 0.370116D+00 -0.431662 -0.993938 Vib (Bot) 7 0.334280D+00 -0.475889 -1.095776 Vib (V=0) 0.465047D+01 0.667497 1.536969 Vib (V=0) 1 0.189520D+01 0.277656 0.639326 Vib (V=0) 2 0.118802D+01 0.074824 0.172289 Vib (V=0) 3 0.117436D+01 0.069801 0.160723 Vib (V=0) 4 0.113448D+01 0.054798 0.126176 Vib (V=0) 5 0.112235D+01 0.050130 0.115428 Vib (V=0) 6 0.112208D+01 0.050025 0.115186 Vib (V=0) 7 0.110145D+01 0.041965 0.096628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681320D+05 4.833351 11.129203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019585 0.000071041 0.000029086 2 6 -0.000015892 0.000000651 -0.000022349 3 6 0.000013713 -0.000072404 0.000029086 4 6 0.000013713 -0.000072404 -0.000029086 5 6 -0.000015892 0.000000651 0.000022349 6 6 0.000019585 0.000071041 -0.000029086 7 1 0.000001946 -0.000000080 0.000012014 8 1 0.000006335 0.000012916 -0.000016782 9 1 -0.000015236 0.000006423 0.000000936 10 1 -0.000015710 -0.000005156 0.000000936 11 1 0.000005258 -0.000013391 -0.000016782 12 1 0.000005258 -0.000013391 0.000016782 13 1 -0.000015710 -0.000005156 -0.000000936 14 1 0.000001946 -0.000000080 -0.000012014 15 1 -0.000015236 0.000006423 -0.000000936 16 1 0.000006335 0.000012916 0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072404 RMS 0.000024983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083435 RMS 0.000021981 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07808 0.00294 0.00916 0.01563 0.01654 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04923 0.04996 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06913 0.07537 Eigenvalues --- 0.08518 0.08742 0.10157 0.13074 0.13197 Eigenvalues --- 0.14246 0.16303 0.22096 0.38549 0.38611 Eigenvalues --- 0.38963 0.39090 0.39276 0.39609 0.39765 Eigenvalues --- 0.39800 0.39880 0.40185 0.40263 0.47999 Eigenvalues --- 0.48486 0.57748 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R1 R13 1 -0.55522 0.55522 0.15004 -0.15004 -0.15004 R5 D36 D6 D20 D41 1 0.15004 -0.11743 0.11743 0.11743 -0.11743 Angle between quadratic step and forces= 61.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016657 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00008 0.00000 -0.00015 -0.00015 2.61055 R2 4.04368 0.00001 0.00000 0.00031 0.00031 4.04398 R3 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R4 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R5 2.61070 -0.00008 0.00000 -0.00015 -0.00015 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04368 0.00001 0.00000 0.00031 0.00031 4.04398 R8 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R9 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R10 2.61070 -0.00008 0.00000 -0.00015 -0.00015 2.61055 R11 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R12 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R13 2.61070 -0.00008 0.00000 -0.00015 -0.00015 2.61055 R14 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R16 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 A1 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A2 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76431 -0.00002 0.00000 -0.00025 -0.00025 1.76406 A5 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A7 2.12399 -0.00006 0.00000 -0.00020 -0.00020 2.12379 A8 2.04976 0.00003 0.00000 0.00014 0.00014 2.04989 A9 2.04976 0.00003 0.00000 0.00014 0.00014 2.04989 A10 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A11 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A12 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A13 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A14 1.76431 -0.00002 0.00000 -0.00025 -0.00025 1.76406 A15 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A16 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A17 1.76431 -0.00002 0.00000 -0.00025 -0.00025 1.76406 A18 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A19 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A20 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A21 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12399 -0.00006 0.00000 -0.00020 -0.00020 2.12379 A23 2.04976 0.00003 0.00000 0.00014 0.00014 2.04989 A24 2.04976 0.00003 0.00000 0.00014 0.00014 2.04989 A25 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A26 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A27 1.76431 -0.00002 0.00000 -0.00025 -0.00025 1.76406 A28 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A30 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 D1 1.12998 0.00000 0.00000 0.00017 0.00017 1.13015 D2 -1.63792 0.00000 0.00000 -0.00008 -0.00008 -1.63801 D3 3.07208 -0.00001 0.00000 -0.00014 -0.00014 3.07194 D4 0.30418 -0.00001 0.00000 -0.00040 -0.00040 0.30379 D5 -0.60121 0.00000 0.00000 0.00021 0.00021 -0.60100 D6 2.91408 0.00000 0.00000 -0.00004 -0.00004 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00000 0.00000 0.00001 0.00001 -2.09669 D9 2.17076 0.00000 0.00000 -0.00007 -0.00007 2.17070 D10 -2.17076 0.00000 0.00000 0.00007 0.00007 -2.17070 D11 2.01572 0.00000 0.00000 0.00007 0.00007 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01572 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D16 -1.12998 0.00000 0.00000 -0.00017 -0.00017 -1.13015 D17 0.60121 0.00000 0.00000 -0.00021 -0.00021 0.60100 D18 -3.07208 0.00001 0.00000 0.00014 0.00014 -3.07194 D19 1.63792 0.00000 0.00000 0.00008 0.00008 1.63801 D20 -2.91408 0.00000 0.00000 0.00004 0.00004 -2.91404 D21 -0.30418 0.00001 0.00000 0.00040 0.00040 -0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17076 0.00000 0.00000 0.00007 0.00007 -2.17070 D24 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 D25 -2.09670 0.00000 0.00000 0.00001 0.00001 -2.09669 D26 2.01572 0.00000 0.00000 0.00007 0.00007 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17076 0.00000 0.00000 -0.00007 -0.00007 2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01572 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D31 1.12998 0.00000 0.00000 0.00017 0.00017 1.13015 D32 -1.63792 0.00000 0.00000 -0.00008 -0.00008 -1.63801 D33 3.07208 -0.00001 0.00000 -0.00014 -0.00014 3.07194 D34 0.30418 -0.00001 0.00000 -0.00040 -0.00040 0.30379 D35 -0.60121 0.00000 0.00000 0.00021 0.00021 -0.60100 D36 2.91408 0.00000 0.00000 -0.00004 -0.00004 2.91404 D37 -1.12998 0.00000 0.00000 -0.00017 -0.00017 -1.13015 D38 0.60121 0.00000 0.00000 -0.00021 -0.00021 0.60100 D39 -3.07208 0.00001 0.00000 0.00014 0.00014 -3.07194 D40 1.63792 0.00000 0.00000 0.00008 0.00008 1.63801 D41 -2.91408 0.00000 0.00000 0.00004 0.00004 -2.91404 D42 -0.30418 0.00001 0.00000 0.00040 0.00040 -0.30379 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-6.686381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1398 -DE/DX = 0.0 ! ! R3 R(1,8) 1.074 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.074 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3872 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6365 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8534 -DE/DX = 0.0 ! ! A4 A(6,1,8) 101.0877 -DE/DX = 0.0 ! ! A5 A(6,1,9) 91.3949 -DE/DX = 0.0 ! ! A6 A(8,1,9) 114.6802 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6957 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 117.4424 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4424 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3872 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8534 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6365 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3949 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0877 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6802 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3872 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0877 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3949 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6365 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8534 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6802 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6957 -DE/DX = -0.0001 ! ! A23 A(4,5,14) 117.4424 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4424 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3872 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3949 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0877 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8534 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6365 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6802 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7429 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -93.8461 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 176.0175 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 17.4285 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -34.4466 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 166.9645 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1319 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3756 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -124.3756 -DE/DX = 0.0 ! ! D11 D(8,1,6,15) 115.4925 -DE/DX = 0.0 ! ! D12 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 120.1319 -DE/DX = 0.0 ! ! D14 D(9,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(9,1,6,16) -115.4925 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7429 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.4466 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0175 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 93.8461 -DE/DX = 0.0 ! ! D20 D(7,2,3,10) -166.9645 -DE/DX = 0.0 ! ! D21 D(7,2,3,11) -17.4285 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.3756 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 120.1319 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1319 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.4925 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.3756 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.4925 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7429 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8461 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.0175 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 17.4285 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.4466 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 166.9645 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7429 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.4466 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.0175 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8461 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9645 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 19:21:39 2012.