Entering Link 1 = C:\G09W\l1.exe PID= 776. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_fai l.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95302 0.15016 0.25816 C 1.86421 -0.49741 -0.09877 C 0.56712 0.15709 -0.50609 C -0.56728 -0.1572 0.50662 C -1.86425 0.49747 0.09893 C -2.95281 -0.15009 -0.25877 H 3.84754 -0.36464 0.55301 H 1.85923 -1.57433 -0.09561 H -1.85923 1.57437 0.09599 H -2.99596 -1.22384 -0.26863 H -3.84723 0.36468 -0.554 H 2.99625 1.2239 0.2678 H 0.26137 -0.20222 -1.4838 H 0.70023 1.23137 -0.57606 H -0.70056 -1.23145 0.5765 H -0.26168 0.20207 1.48435 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54391 -0.16945 0.52785 C -1.87023 0.45425 0.16899 C -2.95619 -0.21901 -0.14672 C 2.95638 0.21908 0.1461 C 1.8702 -0.45419 -0.16883 C 0.54377 0.16934 -0.52732 H -0.20999 0.19849 1.49302 H -1.89037 1.53097 0.16496 H 1.89039 -1.53093 -0.16458 H 0.64913 1.24629 -0.60317 H 0.20971 -0.19864 -1.49246 H -0.64944 -1.24638 0.60362 H -3.87287 0.27437 -0.40832 H -2.97471 -1.29347 -0.15404 H 2.97497 1.29355 0.1532 H 3.87314 -0.27433 0.40732 Iteration 1 RMS(Cart)= 0.14703059 RMS(Int)= 1.17721387 Iteration 2 RMS(Cart)= 0.13235010 RMS(Int)= 1.13706815 Iteration 3 RMS(Cart)= 0.10927116 RMS(Int)= 1.10665864 Iteration 4 RMS(Cart)= 0.08759016 RMS(Int)= 1.08490941 Iteration 5 RMS(Cart)= 0.07059606 RMS(Int)= 1.06861678 Iteration 6 RMS(Cart)= 0.06295024 RMS(Int)= 1.05641453 Iteration 7 RMS(Cart)= 0.05767855 RMS(Int)= 1.04708510 Iteration 8 RMS(Cart)= 0.05406227 RMS(Int)= 1.03988288 Iteration 9 RMS(Cart)= 0.05106532 RMS(Int)= 1.03422822 Iteration 10 RMS(Cart)= 0.04835466 RMS(Int)= 1.02967622 Iteration 11 RMS(Cart)= 0.04814624 RMS(Int)= 1.01905858 Iteration 12 RMS(Cart)= 0.04332933 RMS(Int)= 1.01299448 Iteration 13 RMS(Cart)= 0.04614259 RMS(Int)= 1.00245595 Iteration 14 RMS(Cart)= 0.04258329 RMS(Int)= 0.98713596 Iteration 15 RMS(Cart)= 0.04572075 RMS(Int)= 0.96925760 Iteration 16 RMS(Cart)= 0.04774420 RMS(Int)= 0.95757252 Iteration 17 RMS(Cart)= 0.03397257 RMS(Int)= 0.94985996 Iteration 18 RMS(Cart)= 0.01310984 RMS(Int)= 0.94471482 Iteration 19 RMS(Cart)= 0.00809379 RMS(Int)= 0.94108374 Iteration 20 RMS(Cart)= 0.00550418 RMS(Int)= 0.93833476 Iteration 21 RMS(Cart)= 0.00415683 RMS(Int)= 0.93616977 Iteration 22 RMS(Cart)= 0.00329345 RMS(Int)= 0.93443097 Iteration 23 RMS(Cart)= 0.00265945 RMS(Int)= 0.93302189 Iteration 24 RMS(Cart)= 0.00216412 RMS(Int)= 0.93187517 Iteration 25 RMS(Cart)= 0.00176662 RMS(Int)= 0.93094004 Iteration 26 RMS(Cart)= 0.00144398 RMS(Int)= 0.93017663 Iteration 27 RMS(Cart)= 0.00118088 RMS(Int)= 0.92955304 Iteration 28 RMS(Cart)= 0.00096590 RMS(Int)= 0.92904348 Iteration 29 RMS(Cart)= 0.00079012 RMS(Int)= 0.92862700 Iteration 30 RMS(Cart)= 0.00064633 RMS(Int)= 0.92828655 Iteration 31 RMS(Cart)= 0.00052871 RMS(Int)= 0.92800821 Iteration 32 RMS(Cart)= 0.00043248 RMS(Int)= 0.92778063 Iteration 33 RMS(Cart)= 0.00035376 RMS(Int)= 0.92759454 Iteration 34 RMS(Cart)= 0.00028937 RMS(Int)= 0.92744238 Iteration 35 RMS(Cart)= 0.00023669 RMS(Int)= 0.92731794 Iteration 36 RMS(Cart)= 0.00019360 RMS(Int)= 0.92721618 Iteration 37 RMS(Cart)= 0.00015836 RMS(Int)= 0.92713296 Iteration 38 RMS(Cart)= 0.00012953 RMS(Int)= 0.92706490 Iteration 39 RMS(Cart)= 0.00010594 RMS(Int)= 0.92700924 Iteration 40 RMS(Cart)= 0.00008665 RMS(Int)= 0.92696371 Iteration 41 RMS(Cart)= 0.00007088 RMS(Int)= 0.92692648 Iteration 42 RMS(Cart)= 0.00005797 RMS(Int)= 0.92689603 Iteration 43 RMS(Cart)= 0.00004741 RMS(Int)= 0.92687112 Iteration 44 RMS(Cart)= 0.00003878 RMS(Int)= 0.92685076 Iteration 45 RMS(Cart)= 0.00003172 RMS(Int)= 0.92683410 Iteration 46 RMS(Cart)= 0.00002594 RMS(Int)= 0.92682047 Iteration 47 RMS(Cart)= 0.00002122 RMS(Int)= 0.92680933 Iteration 48 RMS(Cart)= 0.00001736 RMS(Int)= 0.92680021 Iteration 49 RMS(Cart)= 0.00001419 RMS(Int)= 0.92679276 Iteration 50 RMS(Cart)= 0.00001161 RMS(Int)= 0.92678666 Iteration 51 RMS(Cart)= 0.00000950 RMS(Int)= 0.92678167 Iteration 52 RMS(Cart)= 0.00000777 RMS(Int)= 0.92677759 Iteration 53 RMS(Cart)= 0.00000635 RMS(Int)= 0.92677426 Iteration 54 RMS(Cart)= 0.00000520 RMS(Int)= 0.92677153 Iteration 55 RMS(Cart)= 0.00000425 RMS(Int)= 0.92676930 Iteration 56 RMS(Cart)= 0.00000348 RMS(Int)= 0.92676747 Iteration 57 RMS(Cart)= 0.00000284 RMS(Int)= 0.92676598 Iteration 58 RMS(Cart)= 0.00000233 RMS(Int)= 0.92676476 Iteration 59 RMS(Cart)= 0.00000190 RMS(Int)= 0.92676376 Iteration 60 RMS(Cart)= 0.00000156 RMS(Int)= 0.92676294 Iteration 61 RMS(Cart)= 0.00000127 RMS(Int)= 0.92676227 Iteration 62 RMS(Cart)= 0.00000104 RMS(Int)= 0.92676173 Iteration 63 RMS(Cart)= 0.00000085 RMS(Int)= 0.92676128 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.92676091 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.92676062 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.92676037 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.92676017 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.92676001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.92675987 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.92675976 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.92675967 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.92675960 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.7160 0.1822 0.2288 1.2561 2 11.2174 7.0393 -4.1415 -4.1781 1.0088 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8514 2.7159 -0.1821 -0.1354 0.7438 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 7.0393 4.1415 4.1049 0.9912 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.7175 -0.1822 -0.1339 0.7353 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.7175 0.1821 0.2303 1.2648 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5124 0.9747 0.7154 0.4622 0.6461 18 2.1270 1.8816 -0.1037 -0.2454 2.3662 19 2.1262 2.3051 -0.1035 0.1789 -1.7286 20 2.5478 2.1820 -0.3284 -0.3657 1.1137 21 1.6623 1.6347 0.1236 -0.0276 -0.2233 22 2.0300 2.0965 -0.0750 0.0665 -0.8872 23 2.1784 2.1400 0.0000 -0.0385 24 2.0887 2.0259 -0.0364 -0.0628 1.7254 25 2.0159 2.0260 0.0364 0.0100 0.2753 26 1.9435 0.9754 -0.7154 -0.9681 1.3532 27 1.9195 1.8816 0.1038 -0.0379 -0.3651 28 1.9193 2.3051 0.1035 0.3858 3.7291 29 1.8909 2.1816 0.3284 0.2907 0.8853 30 1.9094 1.6345 -0.1236 -0.2749 2.2241 31 1.8800 2.0965 0.0750 0.2165 2.8871 32 1.9432 0.9664 -0.7154 -0.9769 1.3654 33 1.9094 1.6074 -0.1236 -0.3021 2.4443 34 1.8910 2.1602 0.3284 0.2692 0.8197 35 1.9193 2.2181 0.1035 0.2989 2.8882 36 1.9195 1.9459 0.1037 0.0264 0.2546 37 1.8800 2.1190 0.0750 0.2390 3.1875 38 2.1783 2.2705 0.0000 0.0922 39 2.0159 1.9543 0.0364 -0.0616 -1.6936 40 2.0888 1.9544 -0.0364 -0.1344 3.6904 41 0.5127 0.9672 0.7154 0.4545 0.6353 42 1.6622 1.6072 0.1236 -0.0550 -0.4453 43 2.5476 2.1597 -0.3284 -0.3879 1.1812 44 2.1262 2.2181 -0.1035 0.0919 -0.8882 45 2.1270 1.9460 -0.1038 -0.1810 1.7443 46 2.0300 2.1190 -0.0750 0.0890 -1.1870 47 0.4681 1.0540 0.7664 0.5859 0.7645 48 -2.6550 -1.6234 0.7662 1.0316 1.3464 49 3.1262 -3.1227 -2.6561 -6.2489 2.3526 50 0.0032 0.4832 0.4852 0.4800 0.9892 51 -0.0184 0.0167 -0.0500 0.0351 -0.7021 52 -3.1414 -2.6607 3.0913 0.4808 0.1555 53 3.1405 3.0557 -3.1410 -0.0848 0.0270 54 0.4101 0.6984 0.3031 0.2883 0.9510 55 -2.3578 -1.5819 0.6646 0.7759 1.1674 56 2.3573 1.5091 -0.6644 -0.8482 1.2767 57 -0.3731 -0.8482 -0.3618 -0.4751 1.3132 58 -3.1410 -3.1285 -0.0003 0.0125 59 -0.4115 -0.7810 -0.3026 -0.3695 1.2214 60 3.1414 -3.1383 0.0000 -6.2796 61 0.3735 0.8646 0.3615 0.4912 1.3586 62 -2.0014 -1.0548 0.7662 0.9466 1.2354 63 2.1855 3.1224 -2.6558 0.9369 -0.3528 64 0.1180 -0.0167 -0.0497 -0.1347 2.7122 65 1.1223 1.6225 0.7658 0.5002 0.6532 66 -0.9739 -0.4834 0.4853 0.4905 1.0107 67 -3.0414 2.6606 3.0914 5.7021 1.8445 68 -3.1416 -3.0568 3.1410 0.0848 0.0270 69 -1.0166 -0.6991 0.3026 0.3174 1.0491 70 1.0285 1.5816 0.6644 0.5531 0.8325 71 -1.0285 -1.5093 -0.6646 -0.4808 0.7234 72 1.0965 0.8483 -0.3615 -0.2482 0.6865 73 -3.1416 3.1291 0.0003 6.2707 74 1.0164 0.7803 -0.3031 -0.2361 0.7790 75 3.1414 3.1379 0.0000 -0.0035 76 -1.0967 -0.8645 0.3618 0.2322 0.6417 77 2.0008 1.0471 -0.7664 -0.9537 1.2444 78 -1.1226 -1.5732 -0.7662 -0.4506 0.5881 79 -0.1185 -0.0384 0.0500 0.0801 1.6009 80 3.0412 -2.6588 -3.0913 -5.7000 1.8439 81 -2.1861 3.0892 2.6561 5.2753 1.9861 82 0.9736 0.4689 -0.4852 -0.5048 1.0403 83 -0.4689 -1.0479 -0.7662 -0.5790 0.7556 84 0.0187 0.0384 0.0497 0.0197 0.3965 85 -3.1260 -3.0894 2.6558 0.0366 0.0138 86 2.6538 1.5725 -0.7658 -1.0814 1.4121 87 3.1414 2.6587 -3.0914 -0.4827 0.1561 88 -0.0033 -0.4691 -0.4853 -0.4658 0.9598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.725 5.936 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4372 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.725 1.5528 5.936 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4381 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.438 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.8434 29.359 111.34 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.8062 121.8664 109.982 estimate D2E/DX2 ! ! A3 A(2,1,12) 132.0735 121.8244 109.9661 estimate D2E/DX2 ! ! A4 A(6,1,7) 125.0219 145.9757 108.3456 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.6602 95.2411 109.4034 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.1203 116.3089 107.7175 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.612 124.8156 124.8101 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.0771 119.6725 115.5049 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.0785 115.5041 119.677 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.8875 111.3557 29.3748 estimate D2E/DX2 ! ! A11 A(2,3,13) 107.808 109.9784 121.8691 estimate D2E/DX2 ! ! A12 A(2,3,14) 132.0722 109.9681 121.823 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.9948 108.3382 145.969 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.6508 109.4 95.2377 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.1197 107.7133 116.3077 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.3704 111.34 29.359 estimate D2E/DX2 ! ! A17 A(3,4,15) 92.0947 109.4034 95.2411 estimate D2E/DX2 ! ! A18 A(3,4,16) 123.7689 108.3456 145.9757 estimate D2E/DX2 ! ! A19 A(5,4,15) 127.0905 109.9661 121.8244 estimate D2E/DX2 ! ! A20 A(5,4,16) 111.4947 109.982 121.8664 estimate D2E/DX2 ! ! A21 A(15,4,16) 121.41 107.7175 116.3089 estimate D2E/DX2 ! ! A22 A(4,5,6) 130.0903 124.8101 124.8156 estimate D2E/DX2 ! ! A23 A(4,5,9) 111.9758 115.5049 119.6725 estimate D2E/DX2 ! ! A24 A(6,5,9) 111.9773 119.677 115.5041 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.416 29.3748 111.3557 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.0846 95.2377 109.4 estimate D2E/DX2 ! ! A27 A(1,6,11) 123.7434 145.969 108.3382 estimate D2E/DX2 ! ! A28 A(5,6,10) 127.0879 121.823 109.9681 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.4989 121.8691 109.9784 estimate D2E/DX2 ! ! A30 A(10,6,11) 121.4085 116.3077 107.7133 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.388 26.8173 114.6383 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.0123 -152.1174 -64.322 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.9156 179.1174 -125.2543 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.6841 0.1827 55.7854 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.9562 -1.0562 -6.789 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -152.4441 -179.991 174.2507 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 175.0765 179.9354 -179.999 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 40.0153 23.498 58.2357 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -90.6355 -135.0918 -58.9291 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 86.4646 135.0623 58.9315 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.5966 -21.3751 -62.8338 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -179.2474 -179.9649 -179.9986 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -44.7476 -23.5744 -58.2444 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.8088 179.9882 179.9904 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 49.5404 21.3984 62.8256 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.4362 -114.6716 -26.8669 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 178.9024 125.2225 -179.1083 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -0.9566 6.7632 1.0706 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 92.9638 64.3029 152.0531 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.6977 -55.803 -0.1883 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 152.4434 -174.2622 179.9905 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -175.1425 -179.999 179.9354 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -40.0582 -58.2444 -23.5744 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 90.6198 58.9315 135.0623 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -86.4776 -58.9291 -135.0918 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.6067 62.8256 21.3984 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 179.2846 -179.9986 -179.9649 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 44.7056 58.2357 23.498 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 179.7899 179.9904 179.9882 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -49.5321 -62.8338 -21.3751 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.9963 114.6383 26.8173 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -90.1387 -64.322 -152.1174 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.2003 -6.789 -1.0562 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -152.3352 174.2507 -179.991 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.9996 -125.2543 179.1174 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 26.8647 55.7854 0.1827 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -60.0384 -26.8669 -114.6716 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 2.1992 1.0706 6.7632 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -177.0124 -179.1083 125.2225 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 90.0962 152.0531 64.3029 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 152.3338 179.9905 -174.2622 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -26.8778 -0.1883 -55.803 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801446 0.185301 0.359922 2 6 0 1.278671 -0.466871 -0.809275 3 6 0 0.459508 0.213358 -1.774586 4 6 0 -0.444429 -0.193475 1.816123 5 6 0 -1.297944 0.396349 0.820310 6 6 0 -1.830055 -0.163601 -0.392647 7 1 0 2.393605 -0.535559 0.903019 8 1 0 1.135751 -1.531576 -0.733409 9 1 0 -1.150778 1.460328 0.742391 10 1 0 -1.697951 -1.171214 -0.757369 11 1 0 -2.400043 0.565582 -0.948243 12 1 0 1.697922 1.193023 0.733454 13 1 0 0.218473 -0.489991 -2.557200 14 1 0 0.089996 1.226652 -1.824123 15 1 0 -0.070854 -1.206283 1.836356 16 1 0 -0.183359 0.517906 2.584906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437235 0.000000 3 C 2.521450 1.437208 0.000000 4 C 2.703321 3.152227 3.725025 0.000000 5 C 3.140496 3.168539 3.139365 1.438063 0.000000 6 C 3.725036 3.151147 2.700732 2.607588 1.438037 7 H 1.079466 2.044443 3.386913 3.000869 3.808259 8 H 2.141539 1.076931 2.141531 3.284447 3.471860 9 H 3.238457 3.467562 3.237767 2.094491 1.076931 10 H 3.915897 3.059260 2.757970 3.024922 2.259719 11 H 4.416833 3.823376 2.997322 3.470204 2.090703 12 H 1.079697 2.304568 2.963727 2.772041 3.101201 13 H 3.386949 2.044454 1.079482 4.433205 3.806927 14 H 2.963701 2.304535 1.079703 3.943826 3.099807 15 H 2.760773 3.060606 3.916065 1.079697 2.259763 16 H 3.000105 3.824628 4.417149 1.079466 2.090664 6 7 8 9 10 6 C 0.000000 7 H 4.433555 0.000000 8 H 3.283822 2.291755 0.000000 9 H 2.094487 4.070875 4.044465 0.000000 10 H 1.079703 4.461141 2.856625 3.077936 0.000000 11 H 1.079482 5.255354 4.116560 2.284617 1.883037 12 H 3.944002 1.871022 3.145022 2.861227 4.398195 13 H 2.998047 4.087345 2.291836 4.070122 2.715904 14 H 2.769210 3.981119 3.145010 2.860266 3.175607 15 H 3.024967 2.719292 2.857517 3.077955 3.062039 16 H 3.470141 3.252580 4.117237 2.284495 4.039544 11 12 13 14 15 11 H 0.000000 12 H 4.473824 0.000000 13 H 3.249554 3.981169 0.000000 14 H 2.721117 3.021217 1.871035 0.000000 15 H 4.039630 3.178306 4.460954 4.398198 0.000000 16 H 4.171223 2.724495 5.255338 4.473989 1.883032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324914 -1.260714 -0.277106 2 6 0 -1.540928 0.000002 0.378315 3 6 0 -1.323683 1.260736 -0.276604 4 6 0 1.326163 -1.303786 0.250036 5 6 0 1.551184 0.000024 -0.313410 6 6 0 1.324950 1.303802 0.249556 7 1 0 -1.576981 -2.043657 0.421971 8 1 0 -1.439245 -0.000269 1.450435 9 1 0 1.444780 -0.000233 -1.385071 10 1 0 0.963186 1.531015 1.241151 11 1 0 1.552098 2.085633 -0.459263 12 1 0 -0.982617 -1.510583 -1.270154 13 1 0 -1.575202 2.043688 0.422685 14 1 0 -0.981134 1.510634 -1.269564 15 1 0 0.964632 -1.531024 1.241703 16 1 0 1.553847 -2.085589 -0.458618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1136225 2.8563523 1.9072034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2201418017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.511880549 A.U. after 13 cycles Convg = 0.3599D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18773 -11.18745 -11.18275 -11.18255 -11.18142 Alpha occ. eigenvalues -- -11.17559 -1.05445 -1.02879 -0.92005 -0.89067 Alpha occ. eigenvalues -- -0.75449 -0.74596 -0.62975 -0.62769 -0.61652 Alpha occ. eigenvalues -- -0.59974 -0.53139 -0.51535 -0.50707 -0.49621 Alpha occ. eigenvalues -- -0.42467 -0.32964 -0.23314 Alpha virt. eigenvalues -- 0.05899 0.17753 0.22875 0.26151 0.28530 Alpha virt. eigenvalues -- 0.29073 0.33046 0.34325 0.35209 0.35672 Alpha virt. eigenvalues -- 0.39090 0.39118 0.43484 0.49304 0.50068 Alpha virt. eigenvalues -- 0.55412 0.57101 0.85539 0.86930 0.93414 Alpha virt. eigenvalues -- 0.94496 0.97200 0.99867 1.01453 1.01689 Alpha virt. eigenvalues -- 1.04732 1.05433 1.10347 1.10619 1.16030 Alpha virt. eigenvalues -- 1.19203 1.24841 1.28931 1.30055 1.33074 Alpha virt. eigenvalues -- 1.34119 1.34298 1.37318 1.37748 1.42286 Alpha virt. eigenvalues -- 1.42526 1.53515 1.54634 1.55686 1.58023 Alpha virt. eigenvalues -- 1.65569 1.78639 1.90022 2.00172 2.23515 Alpha virt. eigenvalues -- 2.23655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292571 0.437208 -0.087747 0.069024 -0.009882 -0.007953 2 C 0.437208 5.188064 0.436737 -0.010215 -0.019313 -0.010266 3 C -0.087747 0.436737 5.292922 -0.007954 -0.009934 0.069345 4 C 0.069024 -0.010215 -0.007954 5.284441 0.437471 -0.060974 5 C -0.009882 -0.019313 -0.009934 0.437471 5.187708 0.437000 6 C -0.007953 -0.010266 0.069345 -0.060974 0.437000 5.284804 7 H 0.383184 -0.067595 0.003679 -0.000425 0.000067 -0.000002 8 H -0.044720 0.406667 -0.044743 0.000431 0.000264 0.000429 9 H 0.000451 0.000346 0.000449 -0.053531 0.402198 -0.053555 10 H 0.000022 0.000382 -0.000253 0.000138 -0.034076 0.383377 11 H 0.000004 0.000044 -0.000643 0.002329 -0.060709 0.389396 12 H 0.384091 -0.025657 -0.000355 -0.000322 0.000308 0.000031 13 H 0.003679 -0.067601 0.383186 -0.000002 0.000067 -0.000443 14 H -0.000355 -0.025657 0.384100 0.000031 0.000304 -0.000345 15 H -0.000229 0.000386 0.000022 0.383371 -0.034074 0.000137 16 H -0.000625 0.000044 0.000004 0.389394 -0.060708 0.002329 7 8 9 10 11 12 1 C 0.383184 -0.044720 0.000451 0.000022 0.000004 0.384091 2 C -0.067595 0.406667 0.000346 0.000382 0.000044 -0.025657 3 C 0.003679 -0.044743 0.000449 -0.000253 -0.000643 -0.000355 4 C -0.000425 0.000431 -0.053531 0.000138 0.002329 -0.000322 5 C 0.000067 0.000264 0.402198 -0.034076 -0.060709 0.000308 6 C -0.000002 0.000429 -0.053555 0.383377 0.389396 0.000031 7 H 0.495883 -0.002381 -0.000004 -0.000001 0.000000 -0.020627 8 H -0.002381 0.458426 0.000013 0.000297 -0.000004 0.001409 9 H -0.000004 0.000013 0.494702 0.002081 -0.002386 0.000301 10 H -0.000001 0.000297 0.002081 0.444147 -0.019158 0.000003 11 H 0.000000 -0.000004 -0.002386 -0.019158 0.478387 -0.000001 12 H -0.020627 0.001409 0.000301 0.000003 -0.000001 0.427669 13 H -0.000117 -0.002380 -0.000004 0.000156 -0.000017 -0.000004 14 H -0.000004 0.001409 0.000302 0.000044 0.000145 0.000642 15 H 0.000156 0.000296 0.002080 0.000694 -0.000017 0.000043 16 H -0.000017 -0.000004 -0.002388 -0.000017 -0.000071 0.000146 13 14 15 16 1 C 0.003679 -0.000355 -0.000229 -0.000625 2 C -0.067601 -0.025657 0.000386 0.000044 3 C 0.383186 0.384100 0.000022 0.000004 4 C -0.000002 0.000031 0.383371 0.389394 5 C 0.000067 0.000304 -0.034074 -0.060708 6 C -0.000443 -0.000345 0.000137 0.002329 7 H -0.000117 -0.000004 0.000156 -0.000017 8 H -0.002380 0.001409 0.000296 -0.000004 9 H -0.000004 0.000302 0.002080 -0.002388 10 H 0.000156 0.000044 0.000694 -0.000017 11 H -0.000017 0.000145 -0.000017 -0.000071 12 H -0.000004 0.000642 0.000043 0.000146 13 H 0.495870 -0.020623 -0.000001 0.000000 14 H -0.020623 0.427625 0.000003 -0.000001 15 H -0.000001 0.000003 0.444188 -0.019162 16 H 0.000000 -0.000001 -0.019162 0.478406 Mulliken atomic charges: 1 1 C -0.418723 2 C -0.243574 3 C -0.418814 4 C -0.433208 5 C -0.236692 6 C -0.433309 7 H 0.208203 8 H 0.224591 9 H 0.208945 10 H 0.222166 11 H 0.212702 12 H 0.232324 13 H 0.208233 14 H 0.232380 15 H 0.222106 16 H 0.212669 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021805 2 C -0.018983 3 C 0.021799 4 C 0.001567 5 C -0.027746 6 C 0.001559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 690.4065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3322 Y= 0.0004 Z= -0.0834 Tot= 0.3425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2970 YY= -36.2366 ZZ= -35.4995 XY= 0.0002 XZ= -2.1530 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6193 YY= 3.4411 ZZ= 4.1782 XY= 0.0002 XZ= -2.1530 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4480 YYY= -0.0021 ZZZ= 0.0412 XYY= -0.2034 XXY= -0.0103 XXZ= -0.1603 XZZ= -0.8379 YZZ= -0.0021 YYZ= -1.0198 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -583.3896 YYYY= -354.1546 ZZZZ= -89.5501 XXXY= 0.0021 XXXZ= -12.0022 YYYX= -0.0011 YYYZ= -0.0010 ZZZX= -3.2273 ZZZY= 0.0003 XXYY= -143.8437 XXZZ= -102.0869 YYZZ= -68.4645 XXYZ= 0.0014 YYXZ= -6.8442 ZZXY= 0.0010 N-N= 2.132201418017D+02 E-N=-9.637368437572D+02 KE= 2.302789317373D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033715112 -0.060957742 -0.015293770 2 6 -0.034956996 0.097102757 0.023501019 3 6 -0.001857373 -0.061518998 0.035764821 4 6 -0.005511395 0.035320225 -0.054328692 5 6 0.035839228 -0.052804009 -0.022949095 6 6 0.046990076 0.034095993 0.028967682 7 1 0.001954437 0.015095843 0.014726454 8 1 0.021715278 -0.000456611 -0.013655463 9 1 -0.024159731 0.005179229 0.015229598 10 1 -0.013360916 0.003434879 0.013257463 11 1 -0.000022138 -0.012988222 -0.007940967 12 1 0.008442206 -0.003530386 -0.019818510 13 1 -0.012214124 0.015412005 -0.007866310 14 1 0.021514798 -0.003797988 0.000889866 15 1 -0.017670679 0.003535303 0.006301291 16 1 0.007012441 -0.013122277 0.003214613 ------------------------------------------------------------------- Cartesian Forces: Max 0.097102757 RMS 0.028483149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032653077 RMS 0.011193690 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 --- 0.00435 0.00952 0.01036 0.01708 0.01719 Eigenvalues --- 0.01761 0.02206 0.02264 0.02381 0.02403 Eigenvalues --- 0.02961 0.03028 0.03217 0.03646 0.06150 Eigenvalues --- 0.06772 0.10332 0.10413 0.10677 0.11628 Eigenvalues --- 0.11920 0.12615 0.13584 0.13743 0.14542 Eigenvalues --- 0.14688 0.17688 0.21727 0.36030 0.36030 Eigenvalues --- 0.36031 0.36031 0.36057 0.36057 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.36739 0.38190 Eigenvalues --- 0.39902 0.399141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D10 D25 D24 1 0.22856 0.22856 0.22521 0.22520 0.22145 D9 D11 D26 D22 D7 1 0.22144 0.22127 0.22125 0.21809 0.21808 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04211 -0.04211 0.00000 0.01761 2 R2 -0.65991 0.65991 0.00157 0.00952 3 R3 0.00173 -0.00173 -0.01405 0.01036 4 R4 0.00143 -0.00143 -0.01314 0.01708 5 R5 -0.04204 0.04204 -0.00620 0.01719 6 R6 0.00000 0.00000 0.00000 0.00435 7 R7 0.65991 -0.65991 -0.00688 0.02206 8 R8 -0.00173 0.00173 0.00014 0.02264 9 R9 -0.00143 0.00143 0.00057 0.02381 10 R10 -0.03881 0.03881 0.00003 0.02403 11 R11 -0.00143 0.00143 -0.00194 0.02961 12 R12 -0.00173 0.00173 0.00455 0.03028 13 R13 0.03875 -0.03875 0.00003 0.03217 14 R14 0.00000 0.00000 -0.00001 0.03646 15 R15 0.00143 -0.00143 -0.02379 0.06150 16 R16 0.00173 -0.00173 0.00003 0.06772 17 A1 0.07980 -0.07980 0.01282 0.10332 18 A2 0.00535 -0.00535 0.00045 0.10413 19 A3 0.00767 -0.00767 0.01169 0.10677 20 A4 -0.01635 0.01635 -0.01255 0.11628 21 A5 -0.00979 0.00979 0.00001 0.11920 22 A6 -0.01314 0.01314 -0.00002 0.12615 23 A7 -0.00001 0.00001 -0.00379 0.13584 24 A8 0.01091 -0.01091 -0.00649 0.13743 25 A9 -0.01092 0.01092 -0.00002 0.14542 26 A10 -0.07980 0.07980 -0.00001 0.14688 27 A11 -0.00535 0.00535 0.00005 0.17688 28 A12 -0.00768 0.00768 0.01002 0.21727 29 A13 0.01635 -0.01635 0.00043 0.36030 30 A14 0.00978 -0.00978 -0.00717 0.36030 31 A15 0.01315 -0.01315 -0.00071 0.36031 32 A16 -0.07895 0.07895 -0.00717 0.36031 33 A17 0.00665 -0.00665 -0.00095 0.36057 34 A18 0.01635 -0.01635 -0.00222 0.36057 35 A19 -0.00433 0.00433 0.00120 0.36059 36 A20 -0.01152 0.01152 -0.00222 0.36059 37 A21 0.01512 -0.01512 -0.00172 0.36368 38 A22 0.00001 -0.00001 0.00019 0.36368 39 A23 -0.01160 0.01160 -0.03119 0.36739 40 A24 0.01160 -0.01160 -0.00001 0.38190 41 A25 0.07895 -0.07895 0.00011 0.39902 42 A26 -0.00664 0.00664 0.00062 0.39914 43 A27 -0.01635 0.01635 0.000001000.00000 44 A28 0.00434 -0.00434 0.000001000.00000 45 A29 0.01151 -0.01151 0.000001000.00000 46 A30 -0.01513 0.01513 0.000001000.00000 47 D1 0.07256 -0.07256 0.000001000.00000 48 D2 0.07526 -0.07526 0.000001000.00000 49 D3 0.04726 -0.04726 0.000001000.00000 50 D4 0.04996 -0.04996 0.000001000.00000 51 D5 -0.01447 0.01447 0.000001000.00000 52 D6 -0.01177 0.01177 0.000001000.00000 53 D7 -0.00067 0.00067 0.000001000.00000 54 D8 0.03761 -0.03761 0.000001000.00000 55 D9 0.07430 -0.07430 0.000001000.00000 56 D10 -0.07682 0.07682 0.000001000.00000 57 D11 -0.03854 0.03854 0.000001000.00000 58 D12 -0.00184 0.00184 0.000001000.00000 59 D13 -0.03724 0.03724 0.000001000.00000 60 D14 0.00104 -0.00104 0.000001000.00000 61 D15 0.03773 -0.03773 0.000001000.00000 62 D16 0.07253 -0.07253 0.000001000.00000 63 D17 0.04734 -0.04734 0.000001000.00000 64 D18 -0.01441 0.01441 0.000001000.00000 65 D19 0.07518 -0.07518 0.000001000.00000 66 D20 0.04999 -0.04999 0.000001000.00000 67 D21 -0.01176 0.01176 0.000001000.00000 68 D22 -0.00089 0.00089 0.000001000.00000 69 D23 0.03749 -0.03749 0.000001000.00000 70 D24 0.07424 -0.07424 0.000001000.00000 71 D25 -0.07688 0.07688 0.000001000.00000 72 D26 -0.03850 0.03850 0.000001000.00000 73 D27 -0.00176 0.00176 0.000001000.00000 74 D28 -0.03736 0.03736 0.000001000.00000 75 D29 0.00102 -0.00102 0.000001000.00000 76 D30 0.03776 -0.03776 0.000001000.00000 77 D31 -0.06588 0.06588 0.000001000.00000 78 D32 -0.06858 0.06858 0.000001000.00000 79 D33 0.01380 -0.01380 0.000001000.00000 80 D34 0.01109 -0.01109 0.000001000.00000 81 D35 -0.04644 0.04644 0.000001000.00000 82 D36 -0.04915 0.04915 0.000001000.00000 83 D37 -0.06584 0.06584 0.000001000.00000 84 D38 0.01374 -0.01374 0.000001000.00000 85 D39 -0.04652 0.04652 0.000001000.00000 86 D40 -0.06851 0.06851 0.000001000.00000 87 D41 0.01107 -0.01107 0.000001000.00000 88 D42 -0.04919 0.04919 0.000001000.00000 RFO step: Lambda0=1.760906506D-02 Lambda=-2.54604082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.04338718 RMS(Int)= 0.00117016 Iteration 2 RMS(Cart)= 0.00157048 RMS(Int)= 0.00011780 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71598 -0.02936 0.00000 0.01313 0.01326 2.72924 R2 7.03930 -0.02789 0.00000 -0.20870 -0.20879 6.83051 R3 2.03990 -0.00160 0.00000 0.00054 0.00054 2.04043 R4 2.04033 -0.01096 0.00000 0.00041 0.00041 2.04074 R5 2.71593 -0.02909 0.00000 -0.01338 -0.01324 2.70269 R6 2.03510 -0.00339 0.00000 -0.00001 -0.00001 2.03509 R7 7.03928 -0.02789 0.00000 0.20709 0.20697 7.24625 R8 2.03993 -0.00161 0.00000 -0.00055 -0.00055 2.03937 R9 2.04034 -0.01097 0.00000 -0.00049 -0.00049 2.03985 R10 2.71755 -0.03265 0.00000 -0.01237 -0.01223 2.70532 R11 2.04033 -0.00931 0.00000 -0.00048 -0.00048 2.03985 R12 2.03990 -0.00466 0.00000 -0.00056 -0.00056 2.03933 R13 2.71750 -0.03239 0.00000 0.01206 0.01220 2.72970 R14 2.03510 0.00071 0.00000 0.00000 0.00000 2.03511 R15 2.04034 -0.00932 0.00000 0.00042 0.00042 2.04076 R16 2.03993 -0.00467 0.00000 0.00053 0.00053 2.04045 A1 0.97465 -0.00171 0.00000 0.02507 0.02535 1.00000 A2 1.88157 0.01761 0.00000 0.00192 0.00196 1.88354 A3 2.30512 -0.01416 0.00000 0.00222 0.00205 2.30716 A4 2.18204 0.00692 0.00000 -0.00509 -0.00536 2.17668 A5 1.63468 -0.00208 0.00000 -0.00304 -0.00304 1.63164 A6 2.09649 -0.00346 0.00000 -0.00418 -0.00420 2.09229 A7 2.13998 0.01960 0.00000 0.00007 0.00027 2.14025 A8 2.02593 -0.00680 0.00000 0.00344 0.00335 2.02928 A9 2.02595 -0.00681 0.00000 -0.00344 -0.00352 2.02244 A10 0.97542 -0.00161 0.00000 -0.02521 -0.02495 0.95048 A11 1.88160 0.01756 0.00000 -0.00145 -0.00140 1.88020 A12 2.30509 -0.01413 0.00000 -0.00261 -0.00278 2.30231 A13 2.18157 0.00690 0.00000 0.00521 0.00496 2.18653 A14 1.63451 -0.00208 0.00000 0.00312 0.00311 1.63763 A15 2.09648 -0.00346 0.00000 0.00410 0.00407 2.10056 A16 0.96640 0.00185 0.00000 -0.02493 -0.02464 0.94176 A17 1.60736 0.00144 0.00000 0.00217 0.00218 1.60953 A18 2.16018 0.00568 0.00000 0.00522 0.00495 2.16513 A19 2.21815 -0.00355 0.00000 -0.00146 -0.00163 2.21652 A20 1.94595 0.00820 0.00000 -0.00349 -0.00345 1.94250 A21 2.11900 -0.00452 0.00000 0.00473 0.00470 2.12370 A22 2.27050 0.00562 0.00000 -0.00007 0.00011 2.27061 A23 1.95435 -0.00028 0.00000 -0.00358 -0.00364 1.95071 A24 1.95437 -0.00029 0.00000 0.00373 0.00366 1.95803 A25 0.96719 0.00194 0.00000 0.02482 0.02513 0.99232 A26 1.60718 0.00144 0.00000 -0.00201 -0.00200 1.60518 A27 2.15973 0.00566 0.00000 -0.00508 -0.00537 2.15436 A28 2.21810 -0.00351 0.00000 0.00127 0.00110 2.21920 A29 1.94602 0.00816 0.00000 0.00376 0.00380 1.94982 A30 2.11898 -0.00451 0.00000 -0.00480 -0.00483 2.11415 D1 1.05397 0.00849 0.00000 0.02285 0.02291 1.07688 D2 -1.62337 -0.00358 0.00000 0.02353 0.02353 -1.59984 D3 -3.12267 0.00637 0.00000 0.01482 0.01499 -3.10768 D4 0.48318 -0.00570 0.00000 0.01550 0.01560 0.49878 D5 0.01669 -0.00382 0.00000 -0.00480 -0.00482 0.01187 D6 -2.66065 -0.01589 0.00000 -0.00412 -0.00420 -2.66485 D7 3.05566 0.00755 0.00000 -0.00013 -0.00014 3.05552 D8 0.69840 0.01497 0.00000 0.01211 0.01200 0.71039 D9 -1.58189 0.01624 0.00000 0.02361 0.02358 -1.55831 D10 1.50909 -0.01116 0.00000 -0.02435 -0.02433 1.48476 D11 -0.84817 -0.00374 0.00000 -0.01211 -0.01219 -0.86036 D12 -3.12846 -0.00247 0.00000 -0.00061 -0.00061 -3.12907 D13 -0.78099 -0.00907 0.00000 -0.01191 -0.01181 -0.79280 D14 -3.13826 -0.00165 0.00000 0.00032 0.00033 -3.13793 D15 0.86464 -0.00038 0.00000 0.01182 0.01191 0.87655 D16 -1.05481 -0.00853 0.00000 0.02286 0.02282 -1.03200 D17 3.12244 -0.00642 0.00000 0.01498 0.01483 3.13727 D18 -0.01670 0.00385 0.00000 -0.00430 -0.00427 -0.02097 D19 1.62252 0.00355 0.00000 0.02386 0.02388 1.64641 D20 -0.48342 0.00565 0.00000 0.01598 0.01590 -0.46752 D21 2.66064 0.01592 0.00000 -0.00330 -0.00320 2.65743 D22 -3.05681 -0.00754 0.00000 -0.00037 -0.00035 -3.05716 D23 -0.69915 -0.01496 0.00000 0.01155 0.01167 -0.68748 D24 1.58161 -0.01623 0.00000 0.02319 0.02322 1.60484 D25 -1.50932 0.01118 0.00000 -0.02408 -0.02410 -1.53342 D26 0.84835 0.00376 0.00000 -0.01216 -0.01208 0.83627 D27 3.12911 0.00249 0.00000 -0.00052 -0.00052 3.12858 D28 0.78026 0.00908 0.00000 -0.01159 -0.01170 0.76856 D29 3.13793 0.00166 0.00000 0.00033 0.00032 3.13824 D30 -0.86450 0.00039 0.00000 0.01196 0.01187 -0.85263 D31 1.04713 0.00419 0.00000 -0.02077 -0.02074 1.02639 D32 -1.57322 -0.00718 0.00000 -0.02184 -0.02188 -1.59510 D33 -0.03840 -0.00473 0.00000 0.00415 0.00413 -0.03427 D34 -2.65875 -0.01610 0.00000 0.00307 0.00299 -2.65576 D35 3.08923 0.00657 0.00000 -0.01464 -0.01448 3.07474 D36 0.46888 -0.00480 0.00000 -0.01572 -0.01563 0.45325 D37 -1.04787 -0.00422 0.00000 -0.02073 -0.02078 -1.06865 D38 0.03838 0.00476 0.00000 0.00452 0.00453 0.04292 D39 -3.08945 -0.00662 0.00000 -0.01465 -0.01482 -3.10427 D40 1.57248 0.00715 0.00000 -0.02135 -0.02133 1.55115 D41 2.65873 0.01613 0.00000 0.00391 0.00399 2.66271 D42 -0.46911 0.00475 0.00000 -0.01526 -0.01537 -0.48447 Item Value Threshold Converged? Maximum Force 0.032653 0.000450 NO RMS Force 0.011194 0.000300 NO Maximum Displacement 0.113229 0.001800 NO RMS Displacement 0.044875 0.001200 NO Predicted change in Energy= 7.301153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747091 0.186649 0.347153 2 6 0 1.256967 -0.466333 -0.844175 3 6 0 0.472430 0.212752 -1.828465 4 6 0 -0.456880 -0.195672 1.869282 5 6 0 -1.276184 0.395883 0.855249 6 6 0 -1.776414 -0.162185 -0.379615 7 1 0 2.334597 -0.530188 0.901087 8 1 0 1.108633 -1.530905 -0.777473 9 1 0 -1.122713 1.459702 0.788032 10 1 0 -1.639901 -1.170194 -0.742266 11 1 0 -2.341771 0.562969 -0.945660 12 1 0 1.638003 1.194736 0.718736 13 1 0 0.242673 -0.494371 -2.610668 14 1 0 0.104410 1.226012 -1.883792 15 1 0 -0.084209 -1.208428 1.894432 16 1 0 -0.206773 0.519502 2.637773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444254 0.000000 3 C 2.521657 1.430203 0.000000 4 C 2.705649 3.220774 3.834549 0.000000 5 C 3.072805 3.169907 3.208350 1.431593 0.000000 6 C 3.614549 3.083784 2.701305 2.607648 1.444493 7 H 1.079751 2.052146 3.386751 2.973492 3.727928 8 H 2.149977 1.076924 2.132998 3.352461 3.473563 9 H 3.170301 3.469379 3.308387 2.086312 1.076932 10 H 3.807830 2.982893 2.748511 3.028104 2.266482 11 H 4.304855 3.744420 2.970139 3.471635 2.099207 12 H 1.079914 2.312365 2.968348 2.765055 3.024779 13 H 3.387590 2.037173 1.079190 4.544067 3.887423 14 H 2.959018 2.296350 1.079442 4.052382 3.177656 15 H 2.773801 3.138380 4.023626 1.079441 2.252669 16 H 3.029078 3.903636 4.527991 1.079169 2.082382 6 7 8 9 10 6 C 0.000000 7 H 4.321578 0.000000 8 H 3.217947 2.306942 0.000000 9 H 2.102675 3.990669 4.046411 0.000000 10 H 1.079923 4.348201 2.772326 3.086365 0.000000 11 H 1.079761 5.145278 4.039540 2.301287 1.880916 12 H 3.834822 1.869187 3.154044 2.774268 4.297916 13 H 3.027318 4.087768 2.277036 4.151365 2.737106 14 H 2.779773 3.976622 3.135761 2.949421 3.176084 15 H 3.021502 2.701364 2.943797 3.069451 3.061669 16 H 3.468876 3.252152 4.195041 2.268141 4.041484 11 12 13 14 15 11 H 0.000000 12 H 4.359811 0.000000 13 H 3.251087 3.985594 0.000000 14 H 2.702502 3.020933 1.872747 0.000000 15 H 4.037396 3.181741 4.573035 4.498561 0.000000 16 H 4.171463 2.746242 5.364333 4.586997 1.885026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041307 -1.434269 -0.280185 2 6 0 -1.522508 -0.242258 0.378165 3 6 0 -1.577714 1.029666 -0.273481 4 6 0 1.587051 -1.071402 0.249531 5 6 0 1.532639 0.243775 -0.313326 6 6 0 1.034341 1.476998 0.250074 7 1 0 -1.134899 -2.257172 0.412588 8 1 0 -1.424178 -0.217207 1.450298 9 1 0 1.430151 0.215606 -1.385000 10 1 0 0.635815 1.626451 1.242584 11 1 0 1.103910 2.294021 -0.452434 12 1 0 -0.656857 -1.608858 -1.274132 13 1 0 -1.975788 1.743127 0.431617 14 1 0 -1.292050 1.344530 -1.265676 15 1 0 1.277563 -1.367204 1.240445 16 1 0 1.961325 -1.788354 -0.464966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1473780 2.8374853 1.9058984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2316534576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.510828116 A.U. after 14 cycles Convg = 0.8738D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029675803 -0.062615577 -0.017724185 2 6 -0.031182613 0.096766341 0.029863794 3 6 -0.005411746 -0.059572600 0.037576029 4 6 -0.001420607 0.033999024 -0.056215390 5 6 0.031911958 -0.052519168 -0.029576341 6 6 0.042588910 0.035194885 0.031764558 7 1 0.001581257 0.014931620 0.013919655 8 1 0.022654801 -0.000489138 -0.012076259 9 1 -0.025154537 0.005204623 0.013556151 10 1 -0.013368863 0.003683543 0.013330718 11 1 0.000194930 -0.012721308 -0.007026116 12 1 0.008531388 -0.003748283 -0.019929289 13 1 -0.012601493 0.015602787 -0.008603710 14 1 0.021297081 -0.003600695 0.000933387 15 1 -0.017545514 0.003309110 0.006312704 16 1 0.007600852 -0.013425162 0.003894295 ------------------------------------------------------------------- Cartesian Forces: Max 0.096766341 RMS 0.028470544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037447895 RMS 0.011243073 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 --- 0.00435 0.00953 0.01042 0.01708 0.01718 Eigenvalues --- 0.02175 0.02281 0.02356 0.02409 0.02447 Eigenvalues --- 0.02933 0.03007 0.03254 0.03663 0.06158 Eigenvalues --- 0.06766 0.10219 0.10433 0.10773 0.11615 Eigenvalues --- 0.11909 0.12591 0.13602 0.13757 0.14547 Eigenvalues --- 0.14692 0.17695 0.21707 0.36030 0.36030 Eigenvalues --- 0.36031 0.36031 0.36057 0.36057 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.36722 0.38205 Eigenvalues --- 0.39903 0.399141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D24 D22 1 0.23456 0.23110 0.22725 0.22723 0.22378 D30 D12 D23 D28 D10 1 0.22303 0.22249 0.21993 0.21957 0.21912 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04083 -0.04083 0.00647 0.02409 2 R2 -0.65972 0.65972 -0.00144 0.00953 3 R3 0.00173 -0.00173 -0.01382 0.01042 4 R4 0.00143 -0.00143 -0.01307 0.01708 5 R5 -0.04312 0.04312 0.00639 0.01718 6 R6 0.00000 0.00000 0.00599 0.02175 7 R7 0.65923 -0.65923 -0.00286 0.02281 8 R8 -0.00173 0.00173 0.00186 0.02356 9 R9 -0.00143 0.00143 0.00004 0.00435 10 R10 -0.03994 0.03994 -0.00007 0.02447 11 R11 -0.00143 0.00143 0.00148 0.02933 12 R12 -0.00173 0.00173 0.00445 0.03007 13 R13 0.03745 -0.03745 0.00163 0.03254 14 R14 0.00000 0.00000 -0.00120 0.03663 15 R15 0.00143 -0.00143 -0.02365 0.06158 16 R16 0.00173 -0.00173 -0.00084 0.06766 17 A1 0.08238 -0.08238 0.01167 0.10219 18 A2 0.00702 -0.00702 0.00465 0.10433 19 A3 0.00588 -0.00588 0.01203 0.10773 20 A4 -0.01551 0.01551 -0.01242 0.11615 21 A5 -0.00847 0.00847 0.00187 0.11909 22 A6 -0.01415 0.01415 -0.00083 0.12591 23 A7 -0.00307 0.00307 -0.00383 0.13602 24 A8 0.01355 -0.01355 -0.00644 0.13757 25 A9 -0.00809 0.00809 0.00018 0.14547 26 A10 -0.07739 0.07739 0.00079 0.14692 27 A11 -0.00351 0.00351 0.00066 0.17695 28 A12 -0.00933 0.00933 0.00990 0.21707 29 A13 0.01759 -0.01759 -0.00058 0.36030 30 A14 0.01083 -0.01083 -0.00716 0.36030 31 A15 0.01210 -0.01210 -0.00208 0.36031 32 A16 -0.07585 0.07585 -0.00689 0.36031 33 A17 0.00808 -0.00808 -0.00128 0.36057 34 A18 0.01781 -0.01781 -0.00217 0.36057 35 A19 -0.00478 0.00478 -0.00105 0.36059 36 A20 -0.01062 0.01062 -0.00219 0.36059 37 A21 0.01390 -0.01390 -0.00045 0.36368 38 A22 -0.00491 0.00491 -0.00167 0.36368 39 A23 -0.00783 0.00783 -0.03140 0.36722 40 A24 0.01518 -0.01518 0.00328 0.38205 41 A25 0.08229 -0.08229 -0.00019 0.39903 42 A26 -0.00497 0.00497 0.00062 0.39914 43 A27 -0.01531 0.01531 0.000001000.00000 44 A28 0.00379 -0.00379 0.000001000.00000 45 A29 0.01217 -0.01217 0.000001000.00000 46 A30 -0.01630 0.01630 0.000001000.00000 47 D1 0.07665 -0.07665 0.000001000.00000 48 D2 0.07276 -0.07276 0.000001000.00000 49 D3 0.05432 -0.05432 0.000001000.00000 50 D4 0.05043 -0.05043 0.000001000.00000 51 D5 -0.01524 0.01524 0.000001000.00000 52 D6 -0.01912 0.01912 0.000001000.00000 53 D7 0.00024 -0.00024 0.000001000.00000 54 D8 0.03941 -0.03941 0.000001000.00000 55 D9 0.07484 -0.07484 0.000001000.00000 56 D10 -0.07645 0.07645 0.000001000.00000 57 D11 -0.03728 0.03728 0.000001000.00000 58 D12 -0.00186 0.00186 0.000001000.00000 59 D13 -0.03822 0.03822 0.000001000.00000 60 D14 0.00095 -0.00095 0.000001000.00000 61 D15 0.03638 -0.03638 0.000001000.00000 62 D16 0.06888 -0.06888 0.000001000.00000 63 D17 0.04051 -0.04051 0.000001000.00000 64 D18 -0.01357 0.01357 0.000001000.00000 65 D19 0.07805 -0.07805 0.000001000.00000 66 D20 0.04968 -0.04968 0.000001000.00000 67 D21 -0.00440 0.00440 0.000001000.00000 68 D22 -0.00180 0.00180 0.000001000.00000 69 D23 0.03581 -0.03581 0.000001000.00000 70 D24 0.07390 -0.07390 0.000001000.00000 71 D25 -0.07742 0.07742 0.000001000.00000 72 D26 -0.03982 0.03982 0.000001000.00000 73 D27 -0.00172 0.00172 0.000001000.00000 74 D28 -0.03651 0.03651 0.000001000.00000 75 D29 0.00110 -0.00110 0.000001000.00000 76 D30 0.03919 -0.03919 0.000001000.00000 77 D31 -0.06241 0.06241 0.000001000.00000 78 D32 -0.07233 0.07233 0.000001000.00000 79 D33 0.01363 -0.01363 0.000001000.00000 80 D34 0.00371 -0.00371 0.000001000.00000 81 D35 -0.03853 0.03853 0.000001000.00000 82 D36 -0.04845 0.04845 0.000001000.00000 83 D37 -0.06979 0.06979 0.000001000.00000 84 D38 0.01384 -0.01384 0.000001000.00000 85 D39 -0.05467 0.05467 0.000001000.00000 86 D40 -0.06518 0.06518 0.000001000.00000 87 D41 0.01845 -0.01845 0.000001000.00000 88 D42 -0.05006 0.05006 0.000001000.00000 RFO step: Lambda0=2.572322170D-02 Lambda=-2.53442573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.04207892 RMS(Int)= 0.00292914 Iteration 2 RMS(Cart)= 0.00439825 RMS(Int)= 0.00014321 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00014320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72924 -0.03436 0.00000 0.00855 0.00861 2.73786 R2 6.83051 -0.02302 0.00000 -0.22832 -0.22830 6.60220 R3 2.04043 -0.00191 0.00000 0.00035 0.00035 2.04078 R4 2.04074 -0.01122 0.00000 -0.00070 -0.00070 2.04004 R5 2.70269 -0.02406 0.00000 -0.01679 -0.01658 2.68611 R6 2.03509 -0.00338 0.00000 -0.00034 -0.00034 2.03475 R7 7.24625 -0.03198 0.00000 0.18441 0.18419 7.43044 R8 2.03937 -0.00130 0.00000 -0.00068 -0.00068 2.03870 R9 2.03985 -0.01069 0.00000 -0.00154 -0.00154 2.03831 R10 2.70532 -0.02753 0.00000 -0.01616 -0.01596 2.68936 R11 2.03985 -0.00902 0.00000 -0.00137 -0.00137 2.03848 R12 2.03933 -0.00436 0.00000 -0.00099 -0.00099 2.03835 R13 2.72970 -0.03745 0.00000 0.00716 0.00724 2.73693 R14 2.03511 0.00071 0.00000 0.00007 0.00007 2.03518 R15 2.04076 -0.00960 0.00000 -0.00053 -0.00053 2.04023 R16 2.04045 -0.00496 0.00000 0.00004 0.00004 2.04049 A1 1.00000 -0.00093 0.00000 0.02387 0.02419 1.02419 A2 1.88354 0.01710 0.00000 0.00869 0.00871 1.89224 A3 2.30716 -0.01433 0.00000 -0.00371 -0.00399 2.30317 A4 2.17668 0.00702 0.00000 -0.00298 -0.00343 2.17325 A5 1.63164 -0.00272 0.00000 -0.00149 -0.00130 1.63034 A6 2.09229 -0.00296 0.00000 -0.00545 -0.00549 2.08680 A7 2.14025 0.01943 0.00000 0.00106 0.00127 2.14152 A8 2.02928 -0.00742 0.00000 0.00403 0.00387 2.03316 A9 2.02244 -0.00601 0.00000 -0.00237 -0.00241 2.02002 A10 0.95048 -0.00220 0.00000 -0.02624 -0.02600 0.92447 A11 1.88020 0.01797 0.00000 0.00539 0.00545 1.88565 A12 2.30231 -0.01389 0.00000 -0.00822 -0.00830 2.29402 A13 2.18653 0.00686 0.00000 0.00729 0.00721 2.19374 A14 1.63763 -0.00152 0.00000 0.00456 0.00439 1.64202 A15 2.10056 -0.00394 0.00000 0.00266 0.00262 2.10318 A16 0.94176 0.00190 0.00000 -0.02522 -0.02495 0.91681 A17 1.60953 0.00193 0.00000 0.00469 0.00455 1.61409 A18 2.16513 0.00537 0.00000 0.00748 0.00736 2.17249 A19 2.21652 -0.00330 0.00000 -0.00416 -0.00425 2.21227 A20 1.94250 0.00859 0.00000 0.00061 0.00069 1.94320 A21 2.12370 -0.00496 0.00000 0.00323 0.00318 2.12688 A22 2.27061 0.00547 0.00000 -0.00362 -0.00341 2.26720 A23 1.95071 0.00051 0.00000 -0.00004 -0.00007 1.95064 A24 1.95803 -0.00093 0.00000 0.00675 0.00660 1.96464 A25 0.99232 0.00207 0.00000 0.02424 0.02455 1.01686 A26 1.60518 0.00085 0.00000 0.00063 0.00080 1.60598 A27 2.15436 0.00604 0.00000 -0.00272 -0.00315 2.15120 A28 2.21920 -0.00371 0.00000 -0.00163 -0.00189 2.21731 A29 1.94982 0.00771 0.00000 0.00760 0.00758 1.95740 A30 2.11415 -0.00405 0.00000 -0.00610 -0.00613 2.10802 D1 1.07688 0.00763 0.00000 0.02377 0.02391 1.10079 D2 -1.59984 -0.00468 0.00000 0.01784 0.01789 -1.58195 D3 -3.10768 0.00649 0.00000 0.01540 0.01567 -3.09201 D4 0.49878 -0.00582 0.00000 0.00947 0.00965 0.50843 D5 0.01187 -0.00380 0.00000 -0.01131 -0.01125 0.00062 D6 -2.66485 -0.01611 0.00000 -0.01724 -0.01727 -2.68212 D7 3.05552 0.00778 0.00000 0.00258 0.00257 3.05809 D8 0.71039 0.01469 0.00000 0.01962 0.01956 0.72995 D9 -1.55831 0.01574 0.00000 0.02886 0.02890 -1.52941 D10 1.48476 -0.01059 0.00000 -0.02782 -0.02786 1.45690 D11 -0.86036 -0.00368 0.00000 -0.01078 -0.01088 -0.87124 D12 -3.12907 -0.00263 0.00000 -0.00154 -0.00153 -3.13060 D13 -0.79280 -0.00857 0.00000 -0.01681 -0.01675 -0.80955 D14 -3.13793 -0.00166 0.00000 0.00024 0.00023 -3.13770 D15 0.87655 -0.00061 0.00000 0.00948 0.00958 0.88613 D16 -1.03200 -0.00940 0.00000 0.02182 0.02189 -1.01010 D17 3.13727 -0.00644 0.00000 0.01479 0.01475 -3.13116 D18 -0.02097 0.00383 0.00000 0.00270 0.00279 -0.01818 D19 1.64641 0.00248 0.00000 0.02929 0.02940 1.67581 D20 -0.46752 0.00544 0.00000 0.02226 0.02227 -0.44525 D21 2.65743 0.01571 0.00000 0.01017 0.01030 2.66773 D22 -3.05716 -0.00727 0.00000 -0.00290 -0.00288 -3.06004 D23 -0.68748 -0.01520 0.00000 0.00395 0.00412 -0.68336 D24 1.60484 -0.01672 0.00000 0.01759 0.01771 1.62255 D25 -1.53342 0.01176 0.00000 -0.02008 -0.02018 -1.55359 D26 0.83627 0.00382 0.00000 -0.01323 -0.01318 0.82309 D27 3.12858 0.00231 0.00000 0.00041 0.00041 3.12899 D28 0.76856 0.00958 0.00000 -0.00640 -0.00656 0.76200 D29 3.13824 0.00164 0.00000 0.00045 0.00043 3.13868 D30 -0.85263 0.00013 0.00000 0.01409 0.01402 -0.83861 D31 1.02639 0.00535 0.00000 -0.01979 -0.01993 1.00647 D32 -1.59510 -0.00587 0.00000 -0.02918 -0.02936 -1.62446 D33 -0.03427 -0.00464 0.00000 -0.00129 -0.00137 -0.03564 D34 -2.65576 -0.01586 0.00000 -0.01068 -0.01080 -2.66656 D35 3.07474 0.00682 0.00000 -0.01248 -0.01243 3.06232 D36 0.45325 -0.00440 0.00000 -0.02187 -0.02186 0.43140 D37 -1.06865 -0.00312 0.00000 -0.02156 -0.02175 -1.09039 D38 0.04292 0.00481 0.00000 0.00960 0.00955 0.05247 D39 -3.10427 -0.00653 0.00000 -0.01713 -0.01739 -3.12166 D40 1.55115 0.00848 0.00000 -0.01373 -0.01383 1.53732 D41 2.66271 0.01641 0.00000 0.01744 0.01747 2.68018 D42 -0.48447 0.00507 0.00000 -0.00929 -0.00947 -0.49394 Item Value Threshold Converged? Maximum Force 0.037448 0.000450 NO RMS Force 0.011243 0.000300 NO Maximum Displacement 0.119779 0.001800 NO RMS Displacement 0.044818 0.001200 NO Predicted change in Energy=-7.278085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688158 0.187108 0.334408 2 6 0 1.230892 -0.465258 -0.875707 3 6 0 0.483236 0.211521 -1.877426 4 6 0 -0.467496 -0.197805 1.915903 5 6 0 -1.249730 0.397203 0.886622 6 6 0 -1.717015 -0.160964 -0.365471 7 1 0 2.271289 -0.521016 0.904300 8 1 0 1.081622 -1.530160 -0.820251 9 1 0 -1.095322 1.461673 0.832513 10 1 0 -1.580146 -1.172182 -0.718076 11 1 0 -2.278387 0.555559 -0.946317 12 1 0 1.576451 1.198238 0.695732 13 1 0 0.260080 -0.494562 -2.661981 14 1 0 0.125496 1.227348 -1.937036 15 1 0 -0.104695 -1.213244 1.945652 16 1 0 -0.224473 0.516470 2.686767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448811 0.000000 3 C 2.518857 1.421429 0.000000 4 C 2.701135 3.278589 3.932021 0.000000 5 C 2.996710 3.162773 3.267662 1.423146 0.000000 6 C 3.493736 3.007174 2.695526 2.601408 1.448324 7 H 1.079934 2.062514 3.386997 2.937473 3.638821 8 H 2.156417 1.076742 2.123473 3.414890 3.473233 9 H 3.101675 3.470209 3.376166 2.078886 1.076971 10 H 3.692858 2.902847 2.741582 3.020802 2.268744 11 H 4.184435 3.655419 2.934602 3.469754 2.107814 12 H 1.079545 2.314314 2.964772 2.759615 2.943704 13 H 3.388573 2.033250 1.078832 4.644831 3.958201 14 H 2.946773 2.283250 1.078626 4.150643 3.248605 15 H 2.787726 3.209882 4.122080 1.078715 2.241917 16 H 3.049628 3.971536 4.628790 1.078647 2.075066 6 7 8 9 10 6 C 0.000000 7 H 4.201015 0.000000 8 H 3.148633 2.325459 0.000000 9 H 2.110597 3.907721 4.052380 0.000000 10 H 1.079641 4.229618 2.687675 3.094604 0.000000 11 H 1.079781 5.028255 3.956738 2.320543 1.877425 12 H 3.717593 1.866048 3.160255 2.688211 4.193071 13 H 3.048632 4.094389 2.267016 4.227938 2.761226 14 H 2.791429 3.966660 3.124937 3.035738 3.186349 15 H 3.008015 2.684938 3.026219 3.061961 3.045338 16 H 3.464499 3.237652 4.265413 2.256113 4.035139 11 12 13 14 15 11 H 0.000000 12 H 4.239002 0.000000 13 H 3.238838 3.984048 0.000000 14 H 2.685419 3.006257 1.873134 0.000000 15 H 4.027044 3.194339 4.677590 4.591813 0.000000 16 H 4.173654 2.769901 5.464987 4.691202 1.885605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796095 -1.514927 -0.281997 2 6 0 -1.479076 -0.420833 0.377966 3 6 0 -1.754869 0.814286 -0.269241 4 6 0 1.768340 -0.852927 0.248626 5 6 0 1.489011 0.423486 -0.315370 6 6 0 0.784194 1.555138 0.250526 7 1 0 -0.753641 -2.351438 0.399695 8 1 0 -1.392589 -0.377710 1.450362 9 1 0 1.400322 0.375513 -1.387610 10 1 0 0.376575 1.635326 1.247041 11 1 0 0.719958 2.381971 -0.440955 12 1 0 -0.397525 -1.620130 -1.279740 13 1 0 -2.257133 1.456729 0.437071 14 1 0 -1.528250 1.165330 -1.263649 15 1 0 1.515375 -1.189067 1.241926 16 1 0 2.247876 -1.501863 -0.467200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2560106 2.8030051 1.9127346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6501579841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.511526878 A.U. after 14 cycles Convg = 0.7774D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024418755 -0.062899015 -0.019093801 2 6 -0.026617605 0.093675055 0.035656304 3 6 -0.009264379 -0.056272990 0.038087367 4 6 0.003119821 0.032130711 -0.056237106 5 6 0.027232309 -0.050856074 -0.035716737 6 6 0.036530765 0.035839111 0.033172932 7 1 0.001282151 0.014538899 0.012462941 8 1 0.023140530 -0.000549452 -0.010337761 9 1 -0.025578876 0.004920549 0.011663733 10 1 -0.013103383 0.003807288 0.013036842 11 1 0.000161312 -0.012284367 -0.005892878 12 1 0.008488165 -0.003795574 -0.019505117 13 1 -0.012377697 0.015545224 -0.008983039 14 1 0.020543188 -0.003241621 0.000852699 15 1 -0.016979576 0.002976688 0.006242882 16 1 0.007842032 -0.013534432 0.004590739 ------------------------------------------------------------------- Cartesian Forces: Max 0.093675055 RMS 0.027856717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041263063 RMS 0.011121875 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 --- 0.00435 0.00955 0.01102 0.01703 0.01714 Eigenvalues --- 0.02124 0.02258 0.02386 0.02450 0.02502 Eigenvalues --- 0.02861 0.02956 0.03325 0.03706 0.06200 Eigenvalues --- 0.06717 0.10012 0.10434 0.10927 0.11571 Eigenvalues --- 0.11865 0.12517 0.13644 0.13790 0.14588 Eigenvalues --- 0.14719 0.17696 0.21640 0.36030 0.36031 Eigenvalues --- 0.36031 0.36032 0.36057 0.36057 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.36644 0.38218 Eigenvalues --- 0.39903 0.399141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D24 D22 1 0.24052 0.23674 0.23315 0.23280 0.22902 D30 D23 D28 D29 D12 1 0.22864 0.22543 0.22486 0.22127 0.21644 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03928 0.03928 -0.01324 0.02450 2 R2 -0.65787 -0.65787 -0.00066 0.00955 3 R3 0.00173 0.00173 -0.01258 0.01102 4 R4 0.00146 0.00146 -0.01431 0.01703 5 R5 -0.04379 -0.04379 0.00404 0.01714 6 R6 0.00001 0.00001 0.00549 0.02124 7 R7 0.65809 0.65809 -0.00188 0.02258 8 R8 -0.00172 -0.00172 -0.00340 0.02386 9 R9 -0.00140 -0.00140 0.00005 0.00435 10 R10 -0.04079 -0.04079 -0.00024 0.02502 11 R11 -0.00140 -0.00140 0.00109 0.02861 12 R12 -0.00171 -0.00171 0.00397 0.02956 13 R13 0.03605 0.03605 0.00275 0.03325 14 R14 0.00000 0.00000 -0.00210 0.03706 15 R15 0.00146 0.00146 -0.02275 0.06200 16 R16 0.00174 0.00174 -0.00177 0.06717 17 A1 0.08516 0.08516 0.01116 0.10012 18 A2 0.00838 0.00838 0.00452 0.10434 19 A3 0.00372 0.00372 0.01218 0.10927 20 A4 -0.01550 -0.01550 -0.01163 0.11571 21 A5 -0.00633 -0.00633 0.00324 0.11865 22 A6 -0.01516 -0.01516 -0.00166 0.12517 23 A7 -0.00606 -0.00606 -0.00394 0.13644 24 A8 0.01559 0.01559 -0.00606 0.13790 25 A9 -0.00487 -0.00487 0.00039 0.14588 26 A10 -0.07500 -0.07500 0.00152 0.14719 27 A11 -0.00176 -0.00176 0.00133 0.17696 28 A12 -0.01041 -0.01041 0.00965 0.21640 29 A13 0.01951 0.01951 -0.00108 0.36030 30 A14 0.01109 0.01109 -0.00268 0.36031 31 A15 0.01105 0.01105 -0.00041 0.36031 32 A16 -0.07296 -0.07296 -0.00930 0.36032 33 A17 0.00885 0.00885 -0.00235 0.36057 34 A18 0.01996 0.01996 -0.00107 0.36057 35 A19 -0.00484 -0.00484 -0.00197 0.36059 36 A20 -0.00948 -0.00948 -0.00110 0.36059 37 A21 0.01260 0.01260 -0.00082 0.36368 38 A22 -0.00962 -0.00962 -0.00141 0.36368 39 A23 -0.00372 -0.00372 -0.03093 0.36644 40 A24 0.01811 0.01811 0.00669 0.38218 41 A25 0.08589 0.08589 -0.00046 0.39903 42 A26 -0.00268 -0.00268 0.00060 0.39914 43 A27 -0.01513 -0.01513 0.000001000.00000 44 A28 0.00290 0.00290 0.000001000.00000 45 A29 0.01236 0.01236 0.000001000.00000 46 A30 -0.01741 -0.01741 0.000001000.00000 47 D1 0.08131 0.08131 0.000001000.00000 48 D2 0.07082 0.07082 0.000001000.00000 49 D3 0.06191 0.06191 0.000001000.00000 50 D4 0.05142 0.05142 0.000001000.00000 51 D5 -0.01557 -0.01557 0.000001000.00000 52 D6 -0.02606 -0.02606 0.000001000.00000 53 D7 0.00114 0.00114 0.000001000.00000 54 D8 0.04126 0.04126 0.000001000.00000 55 D9 0.07565 0.07565 0.000001000.00000 56 D10 -0.07629 -0.07629 0.000001000.00000 57 D11 -0.03617 -0.03617 0.000001000.00000 58 D12 -0.00179 -0.00179 0.000001000.00000 59 D13 -0.03931 -0.03931 0.000001000.00000 60 D14 0.00081 0.00081 0.000001000.00000 61 D15 0.03519 0.03519 0.000001000.00000 62 D16 0.06594 0.06594 0.000001000.00000 63 D17 0.03419 0.03419 0.000001000.00000 64 D18 -0.01267 -0.01267 0.000001000.00000 65 D19 0.08130 0.08130 0.000001000.00000 66 D20 0.04955 0.04955 0.000001000.00000 67 D21 0.00270 0.00270 0.000001000.00000 68 D22 -0.00262 -0.00262 0.000001000.00000 69 D23 0.03462 0.03462 0.000001000.00000 70 D24 0.07423 0.07423 0.000001000.00000 71 D25 -0.07849 -0.07849 0.000001000.00000 72 D26 -0.04126 -0.04126 0.000001000.00000 73 D27 -0.00164 -0.00164 0.000001000.00000 74 D28 -0.03612 -0.03612 0.000001000.00000 75 D29 0.00111 0.00111 0.000001000.00000 76 D30 0.04073 0.04073 0.000001000.00000 77 D31 -0.05987 -0.05987 0.000001000.00000 78 D32 -0.07666 -0.07666 0.000001000.00000 79 D33 0.01339 0.01339 0.000001000.00000 80 D34 -0.00340 -0.00340 0.000001000.00000 81 D35 -0.03119 -0.03119 0.000001000.00000 82 D36 -0.04798 -0.04798 0.000001000.00000 83 D37 -0.07459 -0.07459 0.000001000.00000 84 D38 0.01358 0.01358 0.000001000.00000 85 D39 -0.06330 -0.06330 0.000001000.00000 86 D40 -0.06276 -0.06276 0.000001000.00000 87 D41 0.02541 0.02541 0.000001000.00000 88 D42 -0.05146 -0.05146 0.000001000.00000 RFO step: Lambda0=3.028266253D-02 Lambda=-2.42853228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.136 Iteration 1 RMS(Cart)= 0.04094468 RMS(Int)= 0.00403418 Iteration 2 RMS(Cart)= 0.00612883 RMS(Int)= 0.00018867 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00018864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73786 -0.03830 0.00000 0.00423 0.00424 2.74209 R2 6.60220 -0.01696 0.00000 -0.23917 -0.23904 6.36316 R3 2.04078 -0.00226 0.00000 0.00013 0.00013 2.04091 R4 2.04004 -0.01096 0.00000 -0.00147 -0.00147 2.03858 R5 2.68611 -0.01816 0.00000 -0.01830 -0.01805 2.66806 R6 2.03475 -0.00320 0.00000 -0.00055 -0.00055 2.03420 R7 7.43044 -0.03514 0.00000 0.16827 0.16798 7.59842 R8 2.03870 -0.00108 0.00000 -0.00075 -0.00075 2.03795 R9 2.03831 -0.00991 0.00000 -0.00218 -0.00218 2.03613 R10 2.68936 -0.02128 0.00000 -0.01794 -0.01770 2.67165 R11 2.03848 -0.00834 0.00000 -0.00191 -0.00191 2.03657 R12 2.03835 -0.00391 0.00000 -0.00123 -0.00123 2.03712 R13 2.73693 -0.04126 0.00000 0.00269 0.00272 2.73966 R14 2.03518 0.00061 0.00000 0.00010 0.00010 2.03528 R15 2.04023 -0.00948 0.00000 -0.00121 -0.00121 2.03901 R16 2.04049 -0.00507 0.00000 -0.00035 -0.00035 2.04014 A1 1.02419 -0.00008 0.00000 0.02350 0.02387 1.04805 A2 1.89224 0.01611 0.00000 0.01354 0.01351 1.90576 A3 2.30317 -0.01414 0.00000 -0.00852 -0.00889 2.29428 A4 2.17325 0.00716 0.00000 -0.00122 -0.00180 2.17145 A5 1.63034 -0.00334 0.00000 0.00004 0.00040 1.63074 A6 2.08680 -0.00238 0.00000 -0.00634 -0.00641 2.08039 A7 2.14152 0.01862 0.00000 0.00148 0.00173 2.14325 A8 2.03316 -0.00781 0.00000 0.00427 0.00404 2.03719 A9 2.02002 -0.00510 0.00000 -0.00085 -0.00090 2.01913 A10 0.92447 -0.00261 0.00000 -0.02656 -0.02634 0.89813 A11 1.88565 0.01783 0.00000 0.01039 0.01046 1.89611 A12 2.29402 -0.01329 0.00000 -0.01201 -0.01203 2.28199 A13 2.19374 0.00675 0.00000 0.00924 0.00929 2.20303 A14 1.64202 -0.00097 0.00000 0.00545 0.00517 1.64719 A15 2.10318 -0.00430 0.00000 0.00148 0.00142 2.10460 A16 0.91681 0.00194 0.00000 -0.02489 -0.02465 0.89216 A17 1.61409 0.00233 0.00000 0.00641 0.00617 1.62026 A18 2.17249 0.00510 0.00000 0.00958 0.00957 2.18206 A19 2.21227 -0.00304 0.00000 -0.00592 -0.00596 2.20631 A20 1.94320 0.00882 0.00000 0.00388 0.00400 1.94719 A21 2.12688 -0.00533 0.00000 0.00186 0.00177 2.12866 A22 2.26720 0.00518 0.00000 -0.00649 -0.00626 2.26094 A23 1.95064 0.00120 0.00000 0.00330 0.00328 1.95392 A24 1.96464 -0.00153 0.00000 0.00876 0.00853 1.97317 A25 1.01686 0.00209 0.00000 0.02418 0.02450 1.04136 A26 1.60598 0.00019 0.00000 0.00294 0.00323 1.60922 A27 2.15120 0.00655 0.00000 -0.00068 -0.00123 2.14997 A28 2.21731 -0.00390 0.00000 -0.00408 -0.00444 2.21287 A29 1.95740 0.00717 0.00000 0.01021 0.01013 1.96753 A30 2.10802 -0.00358 0.00000 -0.00707 -0.00712 2.10090 D1 1.10079 0.00632 0.00000 0.02486 0.02505 1.12585 D2 -1.58195 -0.00588 0.00000 0.01306 0.01315 -1.56880 D3 -3.09201 0.00648 0.00000 0.01735 0.01769 -3.07432 D4 0.50843 -0.00571 0.00000 0.00555 0.00579 0.51422 D5 0.00062 -0.00381 0.00000 -0.01590 -0.01577 -0.01515 D6 -2.68212 -0.01601 0.00000 -0.02771 -0.02767 -2.70979 D7 3.05809 0.00772 0.00000 0.00472 0.00473 3.06282 D8 0.72995 0.01404 0.00000 0.02536 0.02533 0.75529 D9 -1.52941 0.01481 0.00000 0.03259 0.03269 -1.49672 D10 1.45690 -0.00974 0.00000 -0.02999 -0.03007 1.42684 D11 -0.87124 -0.00342 0.00000 -0.00935 -0.00946 -0.88070 D12 -3.13060 -0.00265 0.00000 -0.00212 -0.00211 -3.13270 D13 -0.80955 -0.00796 0.00000 -0.02050 -0.02048 -0.83003 D14 -3.13770 -0.00165 0.00000 0.00015 0.00013 -3.13757 D15 0.88613 -0.00088 0.00000 0.00738 0.00748 0.89362 D16 -1.01010 -0.00988 0.00000 0.02089 0.02109 -0.98902 D17 -3.13116 -0.00635 0.00000 0.01426 0.01433 -3.11684 D18 -0.01818 0.00379 0.00000 0.00839 0.00852 -0.00966 D19 1.67581 0.00152 0.00000 0.03384 0.03406 1.70987 D20 -0.44525 0.00505 0.00000 0.02722 0.02729 -0.41796 D21 2.66773 0.01519 0.00000 0.02135 0.02149 2.68922 D22 -3.06004 -0.00674 0.00000 -0.00462 -0.00459 -3.06463 D23 -0.68336 -0.01507 0.00000 -0.00173 -0.00153 -0.68488 D24 1.62255 -0.01678 0.00000 0.01353 0.01374 1.63628 D25 -1.55359 0.01204 0.00000 -0.01717 -0.01734 -1.57094 D26 0.82309 0.00370 0.00000 -0.01429 -0.01428 0.80881 D27 3.12899 0.00200 0.00000 0.00098 0.00099 3.12998 D28 0.76200 0.00993 0.00000 -0.00233 -0.00253 0.75947 D29 3.13868 0.00159 0.00000 0.00055 0.00054 3.13922 D30 -0.83861 -0.00011 0.00000 0.01582 0.01580 -0.82280 D31 1.00647 0.00632 0.00000 -0.01889 -0.01917 0.98729 D32 -1.62446 -0.00449 0.00000 -0.03513 -0.03543 -1.65988 D33 -0.03564 -0.00449 0.00000 -0.00571 -0.00583 -0.04147 D34 -2.66656 -0.01530 0.00000 -0.02195 -0.02208 -2.68864 D35 3.06232 0.00699 0.00000 -0.01032 -0.01037 3.05195 D36 0.43140 -0.00382 0.00000 -0.02656 -0.02662 0.40478 D37 -1.09039 -0.00180 0.00000 -0.02266 -0.02293 -1.11332 D38 0.05247 0.00484 0.00000 0.01315 0.01305 0.06551 D39 -3.12166 -0.00636 0.00000 -0.02043 -0.02075 3.14078 D40 1.53732 0.00973 0.00000 -0.00760 -0.00779 1.52953 D41 2.68018 0.01636 0.00000 0.02820 0.02819 2.70837 D42 -0.49394 0.00516 0.00000 -0.00537 -0.00561 -0.49955 Item Value Threshold Converged? Maximum Force 0.041263 0.000450 NO RMS Force 0.011122 0.000300 NO Maximum Displacement 0.123335 0.001800 NO RMS Displacement 0.044727 0.001200 NO Predicted change in Energy=-1.136064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626949 0.186599 0.320762 2 6 0 1.202626 -0.464060 -0.904860 3 6 0 0.493395 0.210061 -1.922678 4 6 0 -0.477489 -0.199791 1.957674 5 6 0 -1.220849 0.400116 0.915419 6 6 0 -1.654666 -0.159886 -0.349500 7 1 0 2.206417 -0.508925 0.909720 8 1 0 1.056640 -1.529690 -0.861676 9 1 0 -1.070428 1.465833 0.875417 10 1 0 -1.521164 -1.176390 -0.685858 11 1 0 -2.213121 0.544171 -0.947798 12 1 0 1.515588 1.202766 0.665355 13 1 0 0.273709 -0.491077 -2.712089 14 1 0 0.153012 1.230438 -1.985280 15 1 0 -0.131757 -1.219969 1.991637 16 1 0 -0.238902 0.509731 2.733387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451054 0.000000 3 C 2.513666 1.411878 0.000000 4 C 2.693963 3.329673 4.020910 0.000000 5 C 2.917047 3.151738 3.321077 1.413778 0.000000 6 C 3.367239 2.926613 2.688107 2.590441 1.449765 7 H 1.080004 2.074201 3.387308 2.897778 3.545778 8 H 2.160801 1.076450 2.114168 3.474323 3.474073 9 H 3.036433 3.472845 3.442650 2.072959 1.077023 10 H 3.575142 2.823899 2.740514 3.005206 2.267080 11 H 4.059955 3.561699 2.896075 3.465207 2.115876 12 H 1.078768 2.311240 2.954361 2.758552 2.862668 13 H 3.389497 2.032164 1.078437 4.738758 4.023276 14 H 2.929149 2.267227 1.077473 4.241458 3.315265 15 H 2.804159 3.277450 4.213984 1.077705 2.229135 16 H 3.067014 4.032755 4.722817 1.077996 2.069116 6 7 8 9 10 6 C 0.000000 7 H 4.076201 0.000000 8 H 3.080563 2.345590 0.000000 9 H 2.117715 3.826036 4.063874 0.000000 10 H 1.079000 4.109287 2.607836 3.101949 0.000000 11 H 1.079596 4.908329 3.872939 2.340795 1.872898 12 H 3.596840 1.861947 3.163665 2.607836 4.087545 13 H 3.067596 4.105262 2.261797 4.301907 2.792281 14 H 2.806506 3.952578 3.114055 3.120225 3.206896 15 H 2.987298 2.672674 3.106383 3.056237 3.016842 16 H 3.457884 3.216054 4.331529 2.248915 4.022243 11 12 13 14 15 11 H 0.000000 12 H 4.115735 0.000000 13 H 3.220059 3.977247 0.000000 14 H 2.673184 2.980477 1.872547 0.000000 15 H 4.010554 3.215964 4.777105 4.679899 0.000000 16 H 4.177301 2.799159 5.560359 4.789449 1.885083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617668 -1.527666 -0.282787 2 6 0 -1.437376 -0.529137 0.377953 3 6 0 -1.871410 0.650935 -0.264266 4 6 0 1.886021 -0.686171 0.247182 5 6 0 1.447102 0.532568 -0.319203 6 6 0 0.603579 1.564542 0.251163 7 1 0 -0.471974 -2.364969 0.383626 8 1 0 -1.366456 -0.477432 1.450818 9 1 0 1.376417 0.475417 -1.392384 10 1 0 0.206365 1.593388 1.253973 11 1 0 0.438939 2.389802 -0.425127 12 1 0 -0.225704 -1.579528 -1.286488 13 1 0 -2.440653 1.237023 0.439645 14 1 0 -1.694269 1.013928 -1.263168 15 1 0 1.682023 -1.037902 1.245239 16 1 0 2.433824 -1.280153 -0.466382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276887 2.7542358 1.9234679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3277185849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.512588798 A.U. after 14 cycles Convg = 0.5386D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017686694 -0.062049746 -0.019494384 2 6 -0.021635128 0.088526747 0.040971533 3 6 -0.013060385 -0.052016111 0.037451873 4 6 0.007752295 0.029838308 -0.054697314 5 6 0.022097697 -0.048183278 -0.041464435 6 6 0.028681793 0.036125867 0.033398340 7 1 0.001138859 0.013957672 0.010600877 8 1 0.023164068 -0.000590488 -0.008595454 9 1 -0.025445254 0.004395092 0.009742657 10 1 -0.012550261 0.003846255 0.012450727 11 1 -0.000094555 -0.011717783 -0.004665369 12 1 0.008262919 -0.003739342 -0.018657994 13 1 -0.011712718 0.015285577 -0.009046315 14 1 0.019345661 -0.002815840 0.000723326 15 1 -0.016055759 0.002612599 0.006061237 16 1 0.007797463 -0.013475530 0.005220695 ------------------------------------------------------------------- Cartesian Forces: Max 0.088526747 RMS 0.026819002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044054487 RMS 0.010923621 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 --- 0.00435 0.00960 0.01225 0.01694 0.01708 Eigenvalues --- 0.02075 0.02207 0.02446 0.02544 0.02559 Eigenvalues --- 0.02777 0.02894 0.03402 0.03766 0.06278 Eigenvalues --- 0.06637 0.09778 0.10423 0.11078 0.11505 Eigenvalues --- 0.11790 0.12408 0.13701 0.13841 0.14659 Eigenvalues --- 0.14767 0.17695 0.21531 0.36030 0.36031 Eigenvalues --- 0.36031 0.36033 0.36057 0.36057 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.36519 0.38240 Eigenvalues --- 0.39904 0.399141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D24 D30 1 0.24643 0.24212 0.23895 0.23817 0.23417 D22 D23 D28 D29 D12 1 0.23385 0.23068 0.22985 0.22668 0.21046 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03763 0.03763 -0.02060 0.02544 2 R2 -0.65387 -0.65387 -0.00016 0.00960 3 R3 0.00174 0.00174 -0.00984 0.01225 4 R4 0.00154 0.00154 -0.01537 0.01694 5 R5 -0.04405 -0.04405 0.00135 0.01708 6 R6 0.00003 0.00003 0.00530 0.02075 7 R7 0.65712 0.65712 -0.00155 0.02207 8 R8 -0.00171 -0.00171 -0.00363 0.02446 9 R9 -0.00131 -0.00131 0.00004 0.00435 10 R10 -0.04131 -0.04131 -0.00063 0.02559 11 R11 -0.00133 -0.00133 0.00090 0.02777 12 R12 -0.00167 -0.00167 0.00329 0.02894 13 R13 0.03470 0.03470 0.00370 0.03402 14 R14 0.00000 0.00000 -0.00256 0.03766 15 R15 0.00153 0.00153 -0.02114 0.06278 16 R16 0.00178 0.00178 -0.00316 0.06637 17 A1 0.08828 0.08828 0.01072 0.09778 18 A2 0.00915 0.00915 0.00397 0.10423 19 A3 0.00137 0.00137 0.01202 0.11078 20 A4 -0.01632 -0.01632 -0.01063 0.11505 21 A5 -0.00350 -0.00350 0.00384 0.11790 22 A6 -0.01619 -0.01619 -0.00254 0.12408 23 A7 -0.00888 -0.00888 -0.00414 0.13701 24 A8 0.01701 0.01701 -0.00551 0.13841 25 A9 -0.00146 -0.00146 0.00064 0.14659 26 A10 -0.07260 -0.07260 0.00209 0.14767 27 A11 -0.00025 -0.00025 0.00191 0.17695 28 A12 -0.01088 -0.01088 0.00933 0.21531 29 A13 0.02191 0.02191 -0.00110 0.36030 30 A14 0.01074 0.01074 -0.00104 0.36031 31 A15 0.00997 0.00997 -0.00061 0.36031 32 A16 -0.07032 -0.07032 -0.00893 0.36033 33 A17 0.00905 0.00905 -0.00258 0.36057 34 A18 0.02259 0.02259 0.00054 0.36057 35 A19 -0.00458 -0.00458 -0.00205 0.36059 36 A20 -0.00824 -0.00824 -0.00017 0.36059 37 A21 0.01121 0.01121 -0.00100 0.36368 38 A22 -0.01391 -0.01391 0.00114 0.36368 39 A23 0.00046 0.00046 -0.02996 0.36519 40 A24 0.02032 0.02032 0.01024 0.38240 41 A25 0.08980 0.08980 -0.00071 0.39904 42 A26 0.00013 0.00013 0.00056 0.39914 43 A27 -0.01582 -0.01582 0.000001000.00000 44 A28 0.00174 0.00174 0.000001000.00000 45 A29 0.01194 0.01194 0.000001000.00000 46 A30 -0.01848 -0.01848 0.000001000.00000 47 D1 0.08641 0.08641 0.000001000.00000 48 D2 0.06952 0.06952 0.000001000.00000 49 D3 0.06992 0.06992 0.000001000.00000 50 D4 0.05303 0.05303 0.000001000.00000 51 D5 -0.01534 -0.01534 0.000001000.00000 52 D6 -0.03223 -0.03223 0.000001000.00000 53 D7 0.00194 0.00194 0.000001000.00000 54 D8 0.04287 0.04287 0.000001000.00000 55 D9 0.07647 0.07647 0.000001000.00000 56 D10 -0.07616 -0.07616 0.000001000.00000 57 D11 -0.03524 -0.03524 0.000001000.00000 58 D12 -0.00163 -0.00163 0.000001000.00000 59 D13 -0.04029 -0.04029 0.000001000.00000 60 D14 0.00063 0.00063 0.000001000.00000 61 D15 0.03424 0.03424 0.000001000.00000 62 D16 0.06373 0.06373 0.000001000.00000 63 D17 0.02828 0.02828 0.000001000.00000 64 D18 -0.01196 -0.01196 0.000001000.00000 65 D19 0.08482 0.08482 0.000001000.00000 66 D20 0.04938 0.04938 0.000001000.00000 67 D21 0.00913 0.00913 0.000001000.00000 68 D22 -0.00331 -0.00331 0.000001000.00000 69 D23 0.03411 0.03411 0.000001000.00000 70 D24 0.07539 0.07539 0.000001000.00000 71 D25 -0.08024 -0.08024 0.000001000.00000 72 D26 -0.04281 -0.04281 0.000001000.00000 73 D27 -0.00154 -0.00154 0.000001000.00000 74 D28 -0.03634 -0.03634 0.000001000.00000 75 D29 0.00108 0.00108 0.000001000.00000 76 D30 0.04236 0.04236 0.000001000.00000 77 D31 -0.05819 -0.05819 0.000001000.00000 78 D32 -0.08132 -0.08132 0.000001000.00000 79 D33 0.01330 0.01330 0.000001000.00000 80 D34 -0.00983 -0.00983 0.000001000.00000 81 D35 -0.02440 -0.02440 0.000001000.00000 82 D36 -0.04754 -0.04754 0.000001000.00000 83 D37 -0.08009 -0.08009 0.000001000.00000 84 D38 0.01285 0.01285 0.000001000.00000 85 D39 -0.07226 -0.07226 0.000001000.00000 86 D40 -0.06133 -0.06133 0.000001000.00000 87 D41 0.03161 0.03161 0.000001000.00000 88 D42 -0.05349 -0.05349 0.000001000.00000 RFO step: Lambda0=3.692820161D-02 Lambda=-2.24356801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.04097711 RMS(Int)= 0.00426712 Iteration 2 RMS(Cart)= 0.00646315 RMS(Int)= 0.00023585 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00023582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74209 -0.04127 0.00000 0.00087 0.00085 2.74295 R2 6.36316 -0.00956 0.00000 -0.24147 -0.24124 6.12192 R3 2.04091 -0.00260 0.00000 -0.00006 -0.00006 2.04085 R4 2.03858 -0.01034 0.00000 -0.00182 -0.00182 2.03676 R5 2.66806 -0.01179 0.00000 -0.01828 -0.01798 2.65008 R6 2.03420 -0.00290 0.00000 -0.00063 -0.00063 2.03357 R7 7.59842 -0.03749 0.00000 0.16307 0.16270 7.76112 R8 2.03795 -0.00093 0.00000 -0.00079 -0.00079 2.03716 R9 2.03613 -0.00882 0.00000 -0.00238 -0.00238 2.03375 R10 2.67165 -0.01440 0.00000 -0.01803 -0.01775 2.65390 R11 2.03657 -0.00743 0.00000 -0.00209 -0.00209 2.03448 R12 2.03712 -0.00339 0.00000 -0.00130 -0.00130 2.03582 R13 2.73966 -0.04405 0.00000 -0.00069 -0.00067 2.73899 R14 2.03528 0.00043 0.00000 0.00007 0.00007 2.03535 R15 2.03901 -0.00906 0.00000 -0.00155 -0.00155 2.03747 R16 2.04014 -0.00501 0.00000 -0.00057 -0.00057 2.03958 A1 1.04805 0.00076 0.00000 0.02448 0.02493 1.07298 A2 1.90576 0.01479 0.00000 0.01626 0.01617 1.92192 A3 2.29428 -0.01369 0.00000 -0.01195 -0.01242 2.28187 A4 2.17145 0.00742 0.00000 0.00022 -0.00048 2.17097 A5 1.63074 -0.00396 0.00000 0.00143 0.00191 1.63265 A6 2.08039 -0.00180 0.00000 -0.00697 -0.00706 2.07332 A7 2.14325 0.01742 0.00000 0.00141 0.00170 2.14495 A8 2.03719 -0.00794 0.00000 0.00444 0.00411 2.04131 A9 2.01913 -0.00423 0.00000 0.00080 0.00072 2.01985 A10 0.89813 -0.00277 0.00000 -0.02622 -0.02603 0.87211 A11 1.89611 0.01723 0.00000 0.01326 0.01334 1.90945 A12 2.28199 -0.01243 0.00000 -0.01397 -0.01396 2.26803 A13 2.20303 0.00654 0.00000 0.01107 0.01121 2.21424 A14 1.64719 -0.00050 0.00000 0.00579 0.00546 1.65265 A15 2.10460 -0.00452 0.00000 0.00068 0.00058 2.10518 A16 0.89216 0.00206 0.00000 -0.02408 -0.02388 0.86827 A17 1.62026 0.00258 0.00000 0.00728 0.00698 1.62724 A18 2.18206 0.00480 0.00000 0.01153 0.01160 2.19366 A19 2.20631 -0.00276 0.00000 -0.00676 -0.00679 2.19952 A20 1.94719 0.00884 0.00000 0.00603 0.00618 1.95338 A21 2.12866 -0.00559 0.00000 0.00076 0.00063 2.12929 A22 2.26094 0.00483 0.00000 -0.00852 -0.00825 2.25269 A23 1.95392 0.00167 0.00000 0.00604 0.00600 1.95993 A24 1.97317 -0.00200 0.00000 0.00998 0.00968 1.98285 A25 1.04136 0.00201 0.00000 0.02516 0.02554 1.06690 A26 1.60922 -0.00056 0.00000 0.00473 0.00512 1.61433 A27 2.14997 0.00720 0.00000 0.00100 0.00035 2.15032 A28 2.21287 -0.00409 0.00000 -0.00600 -0.00644 2.20643 A29 1.96753 0.00660 0.00000 0.01159 0.01142 1.97895 A30 2.10090 -0.00313 0.00000 -0.00785 -0.00793 2.09296 D1 1.12585 0.00463 0.00000 0.02639 0.02660 1.15244 D2 -1.56880 -0.00716 0.00000 0.00935 0.00948 -1.55932 D3 -3.07432 0.00638 0.00000 0.02092 0.02131 -3.05301 D4 0.51422 -0.00541 0.00000 0.00389 0.00419 0.51841 D5 -0.01515 -0.00383 0.00000 -0.01868 -0.01851 -0.03366 D6 -2.70979 -0.01562 0.00000 -0.03572 -0.03563 -2.74542 D7 3.06282 0.00743 0.00000 0.00614 0.00615 3.06897 D8 0.75529 0.01309 0.00000 0.02928 0.02927 0.78455 D9 -1.49672 0.01356 0.00000 0.03500 0.03513 -1.46159 D10 1.42684 -0.00870 0.00000 -0.03117 -0.03127 1.39556 D11 -0.88070 -0.00303 0.00000 -0.00802 -0.00816 -0.88885 D12 -3.13270 -0.00256 0.00000 -0.00230 -0.00229 -3.13499 D13 -0.83003 -0.00727 0.00000 -0.02309 -0.02309 -0.85312 D14 -3.13757 -0.00160 0.00000 0.00005 0.00003 -3.13754 D15 0.89362 -0.00113 0.00000 0.00577 0.00589 0.89951 D16 -0.98902 -0.01009 0.00000 0.02019 0.02050 -0.96851 D17 -3.11684 -0.00620 0.00000 0.01306 0.01320 -3.10364 D18 -0.00966 0.00366 0.00000 0.01219 0.01234 0.00268 D19 1.70987 0.00064 0.00000 0.03792 0.03823 1.74809 D20 -0.41796 0.00453 0.00000 0.03079 0.03092 -0.38703 D21 2.68922 0.01439 0.00000 0.02991 0.03006 2.71928 D22 -3.06463 -0.00605 0.00000 -0.00554 -0.00551 -3.07015 D23 -0.68488 -0.01466 0.00000 -0.00517 -0.00493 -0.68981 D24 1.63628 -0.01653 0.00000 0.01153 0.01180 1.64809 D25 -1.57094 0.01210 0.00000 -0.01591 -0.01615 -1.58709 D26 0.80881 0.00349 0.00000 -0.01554 -0.01557 0.79324 D27 3.12998 0.00162 0.00000 0.00115 0.00116 3.13114 D28 0.75947 0.01013 0.00000 0.00024 0.00001 0.75948 D29 3.13922 0.00152 0.00000 0.00061 0.00059 3.13981 D30 -0.82280 -0.00036 0.00000 0.01730 0.01733 -0.80548 D31 0.98729 0.00714 0.00000 -0.01816 -0.01855 0.96874 D32 -1.65988 -0.00309 0.00000 -0.03998 -0.04037 -1.70026 D33 -0.04147 -0.00425 0.00000 -0.00864 -0.00878 -0.05024 D34 -2.68864 -0.01449 0.00000 -0.03046 -0.03060 -2.71924 D35 3.05195 0.00713 0.00000 -0.00794 -0.00807 3.04389 D36 0.40478 -0.00311 0.00000 -0.02976 -0.02989 0.37489 D37 -1.11332 -0.00025 0.00000 -0.02425 -0.02458 -1.13790 D38 0.06551 0.00484 0.00000 0.01525 0.01511 0.08063 D39 3.14078 -0.00610 0.00000 -0.02474 -0.02511 3.11567 D40 1.52953 0.01092 0.00000 -0.00318 -0.00343 1.52610 D41 2.70837 0.01601 0.00000 0.03632 0.03626 2.74463 D42 -0.49955 0.00507 0.00000 -0.00367 -0.00396 -0.50350 Item Value Threshold Converged? Maximum Force 0.044054 0.000450 NO RMS Force 0.010924 0.000300 NO Maximum Displacement 0.120347 0.001800 NO RMS Displacement 0.044718 0.001200 NO Predicted change in Energy= 1.163703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565775 0.185144 0.304831 2 6 0 1.174549 -0.463171 -0.933512 3 6 0 0.504974 0.208633 -1.966454 4 6 0 -0.488736 -0.201581 1.997355 5 6 0 -1.191998 0.404381 0.943541 6 6 0 -1.592200 -0.158773 -0.330618 7 1 0 2.142990 -0.494763 0.913834 8 1 0 1.035689 -1.529857 -0.903021 9 1 0 -1.049793 1.471703 0.917818 10 1 0 -1.465377 -1.181836 -0.646423 11 1 0 -2.149436 0.529804 -0.947247 12 1 0 1.457707 1.207605 0.628189 13 1 0 0.287724 -0.484735 -2.762800 14 1 0 0.187005 1.234764 -2.031144 15 1 0 -0.165213 -1.227722 2.035196 16 1 0 -0.253702 0.500333 2.780086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451504 0.000000 3 C 2.506908 1.402363 0.000000 4 C 2.689834 3.380077 4.107008 0.000000 5 C 2.839247 3.142693 3.374330 1.404383 0.000000 6 C 3.239580 2.847988 2.684974 2.576611 1.449409 7 H 1.079970 2.086040 3.387318 2.861111 3.454199 8 H 2.163591 1.076118 2.105919 3.535586 3.480468 9 H 2.978621 3.481215 3.511648 2.068832 1.077061 10 H 3.458526 2.751019 2.749212 2.984006 2.262479 11 H 3.935643 3.469159 2.861437 3.458834 2.123087 12 H 1.077806 2.304470 2.939017 2.765693 2.786674 13 H 3.390061 2.033032 1.078019 4.831371 4.088651 14 H 2.908521 2.250117 1.076213 4.329956 3.382298 15 H 2.826070 3.345553 4.304122 1.076599 2.215797 16 H 3.088159 4.093781 4.815632 1.077308 2.064583 6 7 8 9 10 6 C 0.000000 7 H 3.951354 0.000000 8 H 3.018827 2.366114 0.000000 9 H 2.123971 3.749783 4.083388 0.000000 10 H 1.078181 3.990838 2.538167 3.108188 0.000000 11 H 1.079297 4.789393 3.793307 2.361113 1.867658 12 H 3.476813 1.857220 3.164870 2.537949 3.984782 13 H 3.091257 4.118222 2.260644 4.377620 2.835201 14 H 2.828304 3.935739 3.104200 3.206585 3.238483 15 H 2.962435 2.668799 3.188506 3.052526 2.980539 16 H 3.449997 3.196442 4.398804 2.246188 4.004849 11 12 13 14 15 11 H 0.000000 12 H 3.994107 0.000000 13 H 3.203946 3.966319 0.000000 14 H 2.670347 2.947453 1.871401 0.000000 15 H 3.990114 3.247208 4.876264 4.766867 0.000000 16 H 4.181828 2.838980 5.655713 4.886875 1.883844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499033 -1.503079 -0.282885 2 6 0 -1.409417 -0.586104 0.378342 3 6 0 -1.954398 0.537980 -0.258880 4 6 0 1.967999 -0.570280 0.245176 5 6 0 1.418893 0.590043 -0.324406 6 6 0 0.484964 1.536728 0.252093 7 1 0 -0.278026 -2.338625 0.364691 8 1 0 -1.355109 -0.534041 1.451827 9 1 0 1.367117 0.532758 -1.398696 10 1 0 0.109090 1.530569 1.262615 11 1 0 0.247841 2.359102 -0.405445 12 1 0 -0.125813 -1.516965 -1.293914 13 1 0 -2.567166 1.083933 0.440101 14 1 0 -1.815771 0.897699 -1.263678 15 1 0 1.803275 -0.921609 1.249416 16 1 0 2.560510 -1.124556 -0.463557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6498956 2.6908170 1.9324760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0745743979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.512366715 A.U. after 14 cycles Convg = 0.4122D-08 -V/T = 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009147835 -0.060349607 -0.019132817 2 6 -0.016685932 0.082093399 0.045915915 3 6 -0.016449280 -0.047216788 0.035811591 4 6 0.012123113 0.027268401 -0.051896662 5 6 0.016866677 -0.044908477 -0.046931317 6 6 0.018852685 0.036139389 0.032770531 7 1 0.001161218 0.013227605 0.008582218 8 1 0.022758633 -0.000560456 -0.006937031 9 1 -0.024818036 0.003706133 0.007907129 10 1 -0.011658757 0.003859275 0.011648381 11 1 -0.000480236 -0.011051403 -0.003444412 12 1 0.007768833 -0.003666751 -0.017502413 13 1 -0.010790268 0.014879310 -0.008902457 14 1 0.017799024 -0.002417385 0.000627951 15 1 -0.014854338 0.002286429 0.005739120 16 1 0.007554500 -0.013289075 0.005744270 ------------------------------------------------------------------- Cartesian Forces: Max 0.082093399 RMS 0.025576004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046114326 RMS 0.010757160 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 --- 0.00429 0.00692 0.00968 0.01687 0.01701 Eigenvalues --- 0.02024 0.02147 0.02429 0.02583 0.02636 Eigenvalues --- 0.02835 0.03064 0.03483 0.03852 0.06421 Eigenvalues --- 0.06577 0.09555 0.10399 0.11212 0.11430 Eigenvalues --- 0.11687 0.12295 0.13777 0.13909 0.14757 Eigenvalues --- 0.14840 0.17696 0.21388 0.36030 0.36031 Eigenvalues --- 0.36031 0.36034 0.36057 0.36058 0.36059 Eigenvalues --- 0.36060 0.36368 0.36368 0.36373 0.38596 Eigenvalues --- 0.39907 0.399141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D25 D30 D22 1 0.24660 0.24455 0.23981 0.23906 0.23777 D26 D23 D28 D29 D9 1 0.23599 0.23394 0.23227 0.22844 0.20525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03601 -0.00002 -0.00343 0.00429 2 R2 -0.64768 0.00880 -0.02451 0.00692 3 R3 0.00177 -0.00019 0.00182 0.00968 4 R4 0.00170 0.00007 -0.03138 0.01687 5 R5 -0.04399 0.00065 0.00244 0.01701 6 R6 0.00008 0.00005 0.01065 0.02024 7 R7 0.65647 0.12149 -0.00353 0.02147 8 R8 -0.00168 -0.00009 -0.00237 0.02429 9 R9 -0.00117 0.00020 -0.00803 0.02583 10 R10 -0.04155 0.00111 -0.00378 0.02636 11 R11 -0.00120 0.00014 0.00654 0.02835 12 R12 -0.00161 0.00005 0.01158 0.03064 13 R13 0.03350 -0.00030 0.00953 0.03483 14 R14 -0.00001 -0.00011 -0.00759 0.03852 15 R15 0.00166 0.00000 -0.02997 0.06421 16 R16 0.00185 -0.00004 -0.02081 0.06577 17 A1 0.09188 0.00229 0.02140 0.09555 18 A2 0.00917 -0.00245 0.00667 0.10399 19 A3 -0.00107 -0.00077 0.02304 0.11212 20 A4 -0.01797 -0.00808 -0.01947 0.11430 21 A5 -0.00012 0.01269 0.00722 0.11687 22 A6 -0.01724 0.00163 -0.00797 0.12295 23 A7 -0.01148 0.00295 -0.00901 0.13777 24 A8 0.01782 -0.00293 -0.01043 0.13909 25 A9 0.00197 0.00510 0.00184 0.14757 26 A10 -0.07022 0.00546 0.00561 0.14840 27 A11 0.00101 0.00321 0.00508 0.17696 28 A12 -0.01086 -0.00093 0.01834 0.21388 29 A13 0.02460 0.00818 -0.00259 0.36030 30 A14 0.00994 -0.00968 0.00024 0.36031 31 A15 0.00883 -0.00235 0.00024 0.36031 32 A16 -0.06794 -0.00921 -0.01670 0.36034 33 A17 0.00882 0.01031 -0.00402 0.36057 34 A18 0.02554 -0.00471 0.00302 0.36058 35 A19 -0.00407 0.00051 -0.00388 0.36059 36 A20 -0.00698 -0.00276 0.00008 0.36060 37 A21 0.00971 0.00234 -0.00721 0.36368 38 A22 -0.01769 0.00131 0.01324 0.36368 39 A23 0.00455 -0.00181 -0.05507 0.36373 40 A24 0.02182 0.00472 0.03165 0.38596 41 A25 0.09412 0.01728 -0.00259 0.39907 42 A26 0.00332 -0.01056 0.00094 0.39914 43 A27 -0.01734 0.00896 0.000001000.00000 44 A28 0.00033 -0.00320 0.000001000.00000 45 A29 0.01085 0.00490 0.000001000.00000 46 A30 -0.01956 -0.00314 0.000001000.00000 47 D1 0.09186 0.10026 0.000001000.00000 48 D2 0.06893 0.08557 0.000001000.00000 49 D3 0.07824 0.09230 0.000001000.00000 50 D4 0.05531 0.07762 0.000001000.00000 51 D5 -0.01455 0.07638 0.000001000.00000 52 D6 -0.03748 0.06169 0.000001000.00000 53 D7 0.00260 0.19320 0.000001000.00000 54 D8 0.04401 0.19705 0.000001000.00000 55 D9 0.07715 0.20525 0.000001000.00000 56 D10 -0.07596 0.19110 0.000001000.00000 57 D11 -0.03455 0.19495 0.000001000.00000 58 D12 -0.00141 0.20315 0.000001000.00000 59 D13 -0.04097 0.18219 0.000001000.00000 60 D14 0.00044 0.18604 0.000001000.00000 61 D15 0.03358 0.19424 0.000001000.00000 62 D16 0.06222 0.07401 0.000001000.00000 63 D17 0.02268 0.06639 0.000001000.00000 64 D18 -0.01163 0.06425 0.000001000.00000 65 D19 0.08853 0.08672 0.000001000.00000 66 D20 0.04899 0.07910 0.000001000.00000 67 D21 0.01468 0.07696 0.000001000.00000 68 D22 -0.00387 0.23777 0.000001000.00000 69 D23 0.03436 0.23394 0.000001000.00000 70 D24 0.07745 0.24455 0.000001000.00000 71 D25 -0.08273 0.23981 0.000001000.00000 72 D26 -0.04450 0.23599 0.000001000.00000 73 D27 -0.00142 0.24660 0.000001000.00000 74 D28 -0.03722 0.23227 0.000001000.00000 75 D29 0.00101 0.22844 0.000001000.00000 76 D30 0.04409 0.23906 0.000001000.00000 77 D31 -0.05728 0.08430 0.000001000.00000 78 D32 -0.08614 0.07250 0.000001000.00000 79 D33 0.01352 0.07812 0.000001000.00000 80 D34 -0.01534 0.06632 0.000001000.00000 81 D35 -0.01810 0.08025 0.000001000.00000 82 D36 -0.04696 0.06845 0.000001000.00000 83 D37 -0.08615 0.06356 0.000001000.00000 84 D38 0.01165 0.06745 0.000001000.00000 85 D39 -0.08142 0.05150 0.000001000.00000 86 D40 -0.06090 0.07405 0.000001000.00000 87 D41 0.03689 0.07795 0.000001000.00000 88 D42 -0.05617 0.06199 0.000001000.00000 RFO step: Lambda0=6.186806561D-03 Lambda=-6.06141663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.12323009 RMS(Int)= 0.03732989 Iteration 2 RMS(Cart)= 0.04782039 RMS(Int)= 0.00317842 Iteration 3 RMS(Cart)= 0.00141998 RMS(Int)= 0.00297718 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00297718 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00297718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74295 -0.04341 0.00000 -0.07612 -0.07010 2.67284 R2 6.12192 -0.00076 0.00000 0.02086 0.01625 6.13817 R3 2.04085 -0.00287 0.00000 -0.00447 -0.00447 2.03638 R4 2.03676 -0.00951 0.00000 -0.01534 -0.01534 2.02141 R5 2.65008 -0.00536 0.00000 -0.01627 -0.01186 2.63822 R6 2.03357 -0.00258 0.00000 -0.00418 -0.00418 2.02939 R7 7.76112 -0.03909 0.00000 -0.16230 -0.16615 7.59497 R8 2.03716 -0.00082 0.00000 -0.00137 -0.00137 2.03579 R9 2.03375 -0.00760 0.00000 -0.01247 -0.01247 2.02128 R10 2.65390 -0.00735 0.00000 -0.02019 -0.01476 2.63914 R11 2.03448 -0.00644 0.00000 -0.01058 -0.01058 2.02389 R12 2.03582 -0.00284 0.00000 -0.00469 -0.00469 2.03113 R13 2.73899 -0.04611 0.00000 -0.08005 -0.07424 2.66475 R14 2.03535 0.00021 0.00000 0.00036 0.00036 2.03571 R15 2.03747 -0.00845 0.00000 -0.01357 -0.01357 2.02389 R16 2.03958 -0.00483 0.00000 -0.00773 -0.00773 2.03185 A1 1.07298 0.00150 0.00000 -0.03168 -0.02241 1.05058 A2 1.92192 0.01330 0.00000 0.06689 0.06335 1.98527 A3 2.28187 -0.01309 0.00000 -0.06580 -0.06468 2.21718 A4 2.17097 0.00780 0.00000 0.02299 0.02161 2.19258 A5 1.63265 -0.00464 0.00000 0.02421 0.02090 1.65356 A6 2.07332 -0.00123 0.00000 -0.00712 -0.00667 2.06665 A7 2.14495 0.01608 0.00000 0.03510 0.03832 2.18327 A8 2.04131 -0.00787 0.00000 -0.01740 -0.01940 2.02191 A9 2.01985 -0.00353 0.00000 0.00904 0.00622 2.02607 A10 0.87211 -0.00270 0.00000 0.00401 0.00969 0.88180 A11 1.90945 0.01631 0.00000 0.07521 0.07263 1.98208 A12 2.26803 -0.01142 0.00000 -0.05296 -0.05253 2.21550 A13 2.21424 0.00622 0.00000 0.03077 0.02688 2.24112 A14 1.65265 -0.00015 0.00000 -0.00783 -0.00710 1.64555 A15 2.10518 -0.00461 0.00000 -0.02059 -0.01981 2.08537 A16 0.86827 0.00231 0.00000 -0.00426 0.00427 0.87254 A17 1.62724 0.00266 0.00000 0.02869 0.02687 1.65411 A18 2.19366 0.00444 0.00000 0.01374 0.01141 2.20507 A19 2.19952 -0.00246 0.00000 -0.02154 -0.02039 2.17913 A20 1.95338 0.00865 0.00000 0.04195 0.03826 1.99164 A21 2.12929 -0.00572 0.00000 -0.01760 -0.01709 2.11221 A22 2.25269 0.00452 0.00000 -0.01261 -0.00555 2.24714 A23 1.95993 0.00187 0.00000 0.02432 0.02024 1.98017 A24 1.98285 -0.00232 0.00000 0.01535 0.01153 1.99438 A25 1.06690 0.00182 0.00000 -0.00859 -0.00177 1.06513 A26 1.61433 -0.00147 0.00000 0.00529 0.00323 1.61757 A27 2.15032 0.00798 0.00000 0.04578 0.04326 2.19358 A28 2.20643 -0.00429 0.00000 -0.03499 -0.03425 2.17218 A29 1.97895 0.00601 0.00000 0.04399 0.04075 2.01971 A30 2.09296 -0.00267 0.00000 -0.01474 -0.01433 2.07863 D1 1.15244 0.00265 0.00000 0.11862 0.12049 1.27293 D2 -1.55932 -0.00852 0.00000 0.04647 0.04612 -1.51321 D3 -3.05301 0.00620 0.00000 0.11324 0.11575 -2.93726 D4 0.51841 -0.00498 0.00000 0.04109 0.04138 0.55979 D5 -0.03366 -0.00381 0.00000 0.05435 0.05402 0.02037 D6 -2.74542 -0.01498 0.00000 -0.01780 -0.02035 -2.76577 D7 3.06897 0.00697 0.00000 0.27304 0.27343 -2.94078 D8 0.78455 0.01193 0.00000 0.31567 0.31638 1.10093 D9 -1.46159 0.01214 0.00000 0.30407 0.30636 -1.15523 D10 1.39556 -0.00757 0.00000 0.21692 0.21488 1.61045 D11 -0.88885 -0.00261 0.00000 0.25954 0.25782 -0.63103 D12 -3.13499 -0.00241 0.00000 0.24794 0.24781 -2.88718 D13 -0.85312 -0.00651 0.00000 0.18967 0.18940 -0.66372 D14 -3.13754 -0.00154 0.00000 0.23229 0.23235 -2.90519 D15 0.89951 -0.00134 0.00000 0.22069 0.22233 1.12184 D16 -0.96851 -0.01019 0.00000 0.06441 0.05881 -0.90970 D17 -3.10364 -0.00607 0.00000 0.08254 0.07767 -3.02597 D18 0.00268 0.00338 0.00000 0.13888 0.13684 0.13952 D19 1.74809 -0.00020 0.00000 0.12966 0.12759 1.87568 D20 -0.38703 0.00391 0.00000 0.14779 0.14645 -0.24058 D21 2.71928 0.01336 0.00000 0.20414 0.20562 2.92491 D22 -3.07015 -0.00528 0.00000 0.27732 0.27588 -2.79426 D23 -0.68981 -0.01405 0.00000 0.21411 0.21223 -0.47758 D24 1.64809 -0.01612 0.00000 0.22932 0.22535 1.87344 D25 -1.58709 0.01204 0.00000 0.36892 0.37160 -1.21550 D26 0.79324 0.00327 0.00000 0.30571 0.30795 1.10119 D27 3.13114 0.00120 0.00000 0.32092 0.32107 -2.83098 D28 0.75948 0.01019 0.00000 0.35510 0.35620 1.11567 D29 3.13981 0.00143 0.00000 0.29190 0.29255 -2.85083 D30 -0.80548 -0.00065 0.00000 0.30710 0.30566 -0.49981 D31 0.96874 0.00791 0.00000 0.13016 0.13357 1.10231 D32 -1.70026 -0.00167 0.00000 0.05564 0.05655 -1.64370 D33 -0.05024 -0.00388 0.00000 0.05048 0.05091 0.00066 D34 -2.71924 -0.01346 0.00000 -0.02404 -0.02611 -2.74535 D35 3.04389 0.00727 0.00000 0.11695 0.12072 -3.11858 D36 0.37489 -0.00231 0.00000 0.04243 0.04371 0.41859 D37 -1.13790 0.00150 0.00000 0.09253 0.09022 -1.04768 D38 0.08063 0.00476 0.00000 0.12208 0.12191 0.20254 D39 3.11567 -0.00574 0.00000 0.05883 0.05594 -3.11157 D40 1.52610 0.01212 0.00000 0.16967 0.16959 1.69570 D41 2.74463 0.01538 0.00000 0.19921 0.20128 2.94591 D42 -0.50350 0.00488 0.00000 0.13597 0.13531 -0.36819 Item Value Threshold Converged? Maximum Force 0.046114 0.000450 NO RMS Force 0.010757 0.000300 NO Maximum Displacement 0.478898 0.001800 NO RMS Displacement 0.160722 0.001200 NO Predicted change in Energy=-2.802099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563704 0.026181 0.329032 2 6 0 1.135721 -0.446479 -0.933494 3 6 0 0.542715 0.337257 -1.925039 4 6 0 -0.445903 -0.059505 1.950299 5 6 0 -1.204633 0.403260 0.872989 6 6 0 -1.610026 -0.292492 -0.284610 7 1 0 2.171700 -0.678053 0.872747 8 1 0 0.968233 -1.504832 -1.005007 9 1 0 -1.180384 1.474312 0.760136 10 1 0 -1.529875 -1.352666 -0.413627 11 1 0 -2.170930 0.280476 -1.000965 12 1 0 1.481278 1.024169 0.705137 13 1 0 0.186966 -0.231313 -2.768086 14 1 0 0.437396 1.401674 -1.925773 15 1 0 -0.053635 -1.051928 2.041193 16 1 0 -0.292368 0.669870 2.724699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414407 0.000000 3 C 2.493998 1.396088 0.000000 4 C 2.583480 3.311728 4.019083 0.000000 5 C 2.846361 3.076149 3.299476 1.396574 0.000000 6 C 3.248180 2.825578 2.778828 2.530668 1.410123 7 H 1.077604 2.095086 3.392942 2.897510 3.545259 8 H 2.116186 1.073908 2.102574 3.580863 3.448047 9 H 3.132563 3.452848 3.387054 2.075703 1.077254 10 H 3.467419 2.863012 3.071780 2.904377 2.201008 11 H 3.972537 3.386290 2.867230 3.435297 2.111991 12 H 1.069686 2.228749 2.875861 2.537479 2.761851 13 H 3.399095 2.076574 1.077291 4.763738 3.949260 14 H 2.871358 2.210869 1.069615 4.235468 3.395019 15 H 2.590290 3.260353 4.244581 1.070999 2.192503 16 H 3.098154 4.082652 4.735827 1.074828 2.081379 6 7 8 9 10 6 C 0.000000 7 H 3.973611 0.000000 8 H 2.938734 2.378625 0.000000 9 H 2.097065 3.985200 4.075240 0.000000 10 H 1.070999 3.976370 2.571658 3.080855 0.000000 11 H 1.075207 4.825765 3.611327 2.346892 1.850154 12 H 3.502763 1.844542 3.095747 2.700018 3.996000 13 H 3.066036 4.170661 2.310991 4.150561 3.122251 14 H 3.123388 3.894200 3.094733 3.136335 3.707172 15 H 2.899733 2.541095 3.244791 3.048369 2.880255 16 H 3.423200 3.364261 4.497682 2.301131 3.933340 11 12 13 14 15 11 H 0.000000 12 H 4.099083 0.000000 13 H 2.990705 3.913407 0.000000 14 H 2.985920 2.855501 1.854414 0.000000 15 H 3.938650 2.907091 4.884718 4.690212 0.000000 16 H 4.190608 2.711084 5.586822 4.763925 1.867822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544786 -1.500103 -0.113264 2 6 0 -1.407423 -0.491640 0.376027 3 6 0 -1.911860 0.568845 -0.378940 4 6 0 1.887864 -0.654206 0.089324 5 6 0 1.387330 0.578080 -0.336536 6 6 0 0.594637 1.502263 0.374779 7 1 0 -0.426077 -2.333574 0.559392 8 1 0 -1.414608 -0.358123 1.441579 9 1 0 1.313734 0.663904 -1.407841 10 1 0 0.408145 1.455940 1.428399 11 1 0 0.300177 2.381114 -0.170184 12 1 0 -0.149227 -1.584922 -1.103500 13 1 0 -2.459318 1.290534 0.204166 14 1 0 -1.822203 0.705156 -1.436038 15 1 0 1.726061 -1.078378 1.059343 16 1 0 2.488744 -1.161086 -0.643664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6412765 2.7663921 1.9788654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0014356541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.535490691 A.U. after 16 cycles Convg = 0.1533D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006920490 -0.023724173 0.000390500 2 6 -0.019257531 0.049747658 0.016501082 3 6 -0.010926450 -0.047787879 0.034317491 4 6 0.017458915 0.009162514 -0.042557986 5 6 0.004619485 -0.029613701 -0.038300139 6 6 0.010124971 0.038389378 0.025535270 7 1 -0.001939622 0.007741614 0.007863817 8 1 0.017039773 -0.002858194 -0.008535752 9 1 -0.019208594 0.001821188 0.007774948 10 1 -0.002553271 0.000316523 0.003539123 11 1 -0.001262945 -0.007633785 -0.001669992 12 1 0.013371004 0.004132786 -0.014199010 13 1 -0.001997488 0.011469058 -0.004125878 14 1 0.007202899 0.000026480 0.002087061 15 1 -0.016520340 -0.003716124 0.008121944 16 1 0.010769685 -0.007473344 0.003257520 ------------------------------------------------------------------- Cartesian Forces: Max 0.049747658 RMS 0.018402867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039214667 RMS 0.007997729 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 --- 0.00660 0.00721 0.01041 0.01669 0.01675 Eigenvalues --- 0.02085 0.02198 0.02445 0.02586 0.02714 Eigenvalues --- 0.02870 0.03020 0.03450 0.03944 0.06217 Eigenvalues --- 0.06510 0.09239 0.10049 0.10832 0.11270 Eigenvalues --- 0.11666 0.12223 0.13662 0.13756 0.15120 Eigenvalues --- 0.15167 0.17675 0.21420 0.36030 0.36031 Eigenvalues --- 0.36031 0.36046 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36208 0.36368 0.36370 0.38426 Eigenvalues --- 0.39902 0.402401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D30 D26 D25 1 0.49713 0.27905 0.27032 0.24084 0.24018 D24 D29 D28 D3 D23 1 0.23560 0.23211 0.23144 0.19804 0.19739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03343 0.01511 -0.01764 0.00660 2 R2 -0.64261 0.09723 -0.01622 0.00721 3 R3 0.00195 -0.00208 -0.00437 0.01041 4 R4 0.00234 0.00253 -0.02587 0.01669 5 R5 -0.04787 -0.01684 -0.00738 0.01675 6 R6 0.00026 0.00259 0.00972 0.02085 7 R7 0.65816 0.49713 -0.00141 0.02198 8 R8 -0.00161 -0.00277 -0.00141 0.02445 9 R9 -0.00063 0.00403 -0.00640 0.02586 10 R10 -0.03556 0.01860 0.00449 0.02714 11 R11 -0.00074 0.00150 0.00097 0.02870 12 R12 -0.00140 0.00016 0.01326 0.03020 13 R13 0.04100 -0.02424 -0.00711 0.03450 14 R14 -0.00003 0.00027 -0.00275 0.03944 15 R15 0.00223 0.00336 -0.00748 0.06217 16 R16 0.00217 -0.00061 -0.02962 0.06510 17 A1 0.09563 0.03922 0.01649 0.09239 18 A2 0.00243 -0.00692 0.00220 0.10049 19 A3 0.00104 -0.01769 0.01474 0.10832 20 A4 -0.02182 -0.00292 -0.01176 0.11270 21 A5 0.00175 0.05061 -0.00767 0.11666 22 A6 -0.01668 0.00336 -0.00184 0.12223 23 A7 0.00090 -0.01662 -0.00205 0.13662 24 A8 0.00792 0.02549 -0.00589 0.13756 25 A9 -0.00344 0.01626 0.00585 0.15120 26 A10 -0.07464 -0.03291 -0.00547 0.15167 27 A11 -0.00543 0.04543 -0.01359 0.17675 28 A12 -0.00396 -0.04006 0.00535 0.21420 29 A13 0.02541 -0.00059 0.00181 0.36030 30 A14 0.00790 -0.00057 0.00149 0.36031 31 A15 0.01027 -0.00492 -0.00106 0.36031 32 A16 -0.06941 0.01282 -0.00385 0.36046 33 A17 0.00349 0.02160 -0.00362 0.36057 34 A18 0.02604 0.00984 -0.00192 0.36059 35 A19 -0.00217 0.02197 -0.00039 0.36059 36 A20 -0.00774 -0.02694 -0.00118 0.36063 37 A21 0.01067 0.00383 -0.02870 0.36208 38 A22 -0.02896 0.02020 0.00025 0.36368 39 A23 0.01071 0.00139 -0.00027 0.36370 40 A24 0.02271 -0.00019 0.01543 0.38426 41 A25 0.09065 0.05053 0.00694 0.39902 42 A26 0.00638 -0.03154 0.02869 0.40240 43 A27 -0.02254 0.00293 0.000001000.00000 44 A28 -0.00351 -0.01481 0.000001000.00000 45 A29 0.01013 0.03219 0.000001000.00000 46 A30 -0.01922 -0.01951 0.000001000.00000 47 D1 0.08061 0.19125 0.000001000.00000 48 D2 0.06339 0.10411 0.000001000.00000 49 D3 0.07205 0.19804 0.000001000.00000 50 D4 0.05482 0.11090 0.000001000.00000 51 D5 -0.01517 0.06097 0.000001000.00000 52 D6 -0.03239 -0.02617 0.000001000.00000 53 D7 -0.01627 0.07169 0.000001000.00000 54 D8 0.02663 0.08758 0.000001000.00000 55 D9 0.06180 0.14330 0.000001000.00000 56 D10 -0.09012 0.05462 0.000001000.00000 57 D11 -0.04721 0.07051 0.000001000.00000 58 D12 -0.01204 0.12623 0.000001000.00000 59 D13 -0.05251 0.00082 0.000001000.00000 60 D14 -0.00960 0.01671 0.000001000.00000 61 D15 0.02557 0.07242 0.000001000.00000 62 D16 0.06145 -0.03497 0.000001000.00000 63 D17 0.02550 -0.00212 0.000001000.00000 64 D18 -0.01840 -0.02479 0.000001000.00000 65 D19 0.08077 0.05400 0.000001000.00000 66 D20 0.04482 0.08685 0.000001000.00000 67 D21 0.00092 0.06418 0.000001000.00000 68 D22 -0.01026 0.19672 0.000001000.00000 69 D23 0.02879 0.19739 0.000001000.00000 70 D24 0.07074 0.23560 0.000001000.00000 71 D25 -0.09795 0.24018 0.000001000.00000 72 D26 -0.05890 0.24084 0.000001000.00000 73 D27 -0.01695 0.27905 0.000001000.00000 74 D28 -0.05115 0.23144 0.000001000.00000 75 D29 -0.01211 0.23211 0.000001000.00000 76 D30 0.02984 0.27032 0.000001000.00000 77 D31 -0.06595 0.08411 0.000001000.00000 78 D32 -0.08624 0.01883 0.000001000.00000 79 D33 0.00877 0.05869 0.000001000.00000 80 D34 -0.01151 -0.00659 0.000001000.00000 81 D35 -0.03045 0.11691 0.000001000.00000 82 D36 -0.05074 0.05163 0.000001000.00000 83 D37 -0.08894 -0.03183 0.000001000.00000 84 D38 0.00543 -0.02002 0.000001000.00000 85 D39 -0.08142 -0.03596 0.000001000.00000 86 D40 -0.07086 0.03422 0.000001000.00000 87 D41 0.02351 0.04603 0.000001000.00000 88 D42 -0.06334 0.03010 0.000001000.00000 RFO step: Lambda0=2.124886720D-02 Lambda=-4.29000040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.10430952 RMS(Int)= 0.01118268 Iteration 2 RMS(Cart)= 0.01172635 RMS(Int)= 0.00161676 Iteration 3 RMS(Cart)= 0.00014094 RMS(Int)= 0.00161046 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00161046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67284 -0.00760 0.00000 -0.00485 -0.00591 2.66693 R2 6.13817 0.00040 0.00000 0.10094 0.10242 6.24059 R3 2.03638 -0.00219 0.00000 -0.00478 -0.00478 2.03159 R4 2.02141 -0.00217 0.00000 -0.00089 -0.00089 2.02053 R5 2.63822 -0.01779 0.00000 -0.04833 -0.04756 2.59067 R6 2.02939 0.00073 0.00000 0.00343 0.00343 2.03282 R7 7.59497 -0.03430 0.00000 0.12976 0.12918 7.72415 R8 2.03579 -0.00216 0.00000 -0.00577 -0.00577 2.03001 R9 2.02128 -0.00068 0.00000 0.00234 0.00234 2.02362 R10 2.63914 0.00760 0.00000 0.01780 0.01769 2.65683 R11 2.02389 -0.00192 0.00000 -0.00181 -0.00181 2.02209 R12 2.03113 -0.00119 0.00000 -0.00178 -0.00178 2.02935 R13 2.66475 -0.03921 0.00000 -0.08387 -0.08530 2.57945 R14 2.03571 0.00056 0.00000 0.00131 0.00131 2.03702 R15 2.02389 -0.00093 0.00000 0.00192 0.00192 2.02581 R16 2.03185 -0.00230 0.00000 -0.00386 -0.00386 2.02799 A1 1.05058 0.00171 0.00000 0.00079 0.00092 1.05150 A2 1.98527 0.00508 0.00000 0.02908 0.02811 2.01339 A3 2.21718 -0.00476 0.00000 -0.05229 -0.05741 2.15978 A4 2.19258 0.00191 0.00000 0.01385 0.01246 2.20504 A5 1.65356 0.00247 0.00000 0.08058 0.08339 1.73694 A6 2.06665 -0.00185 0.00000 -0.00344 -0.00959 2.05706 A7 2.18327 0.00523 0.00000 -0.01346 -0.01715 2.16612 A8 2.02191 0.00006 0.00000 0.03420 0.03252 2.05443 A9 2.02607 -0.00264 0.00000 0.01632 0.01500 2.04107 A10 0.88180 -0.00599 0.00000 -0.04198 -0.04301 0.83878 A11 1.98208 0.01459 0.00000 0.10378 0.10408 2.08616 A12 2.21550 -0.01163 0.00000 -0.08834 -0.08803 2.12747 A13 2.24112 0.00529 0.00000 0.01145 0.01448 2.25560 A14 1.64555 -0.00030 0.00000 0.00220 0.00171 1.64725 A15 2.08537 -0.00304 0.00000 -0.01569 -0.01629 2.06908 A16 0.87254 0.00646 0.00000 0.03272 0.03405 0.90659 A17 1.65411 0.00299 0.00000 0.04282 0.04137 1.69548 A18 2.20507 0.00100 0.00000 0.01505 0.01579 2.22086 A19 2.17913 0.00178 0.00000 0.01247 0.00964 2.18876 A20 1.99164 0.00195 0.00000 -0.00444 -0.00630 1.98533 A21 2.11221 -0.00394 0.00000 -0.01045 -0.01245 2.09975 A22 2.24714 -0.00228 0.00000 -0.00419 -0.00338 2.24376 A23 1.98017 0.00404 0.00000 0.02437 0.02255 2.00271 A24 1.99438 0.00016 0.00000 0.01164 0.00863 2.00301 A25 1.06513 -0.00353 0.00000 0.00671 0.00586 1.07099 A26 1.61757 -0.00181 0.00000 -0.02639 -0.02474 1.59283 A27 2.19358 0.00644 0.00000 0.02872 0.02602 2.21960 A28 2.17218 -0.00718 0.00000 -0.04867 -0.04812 2.12407 A29 2.01971 0.00910 0.00000 0.07445 0.07341 2.09311 A30 2.07863 -0.00239 0.00000 -0.02773 -0.02731 2.05132 D1 1.27293 0.00333 0.00000 0.16554 0.16533 1.43826 D2 -1.51321 -0.00480 0.00000 0.03886 0.03876 -1.47445 D3 -2.93726 0.00379 0.00000 0.16988 0.16882 -2.76844 D4 0.55979 -0.00434 0.00000 0.04320 0.04224 0.60203 D5 0.02037 -0.00614 0.00000 -0.00184 0.00050 0.02086 D6 -2.76577 -0.01427 0.00000 -0.12852 -0.12607 -2.89185 D7 -2.94078 -0.00168 0.00000 0.05502 0.05581 -2.88497 D8 1.10093 0.00443 0.00000 0.09851 0.09936 1.20029 D9 -1.15523 0.00533 0.00000 0.14398 0.14500 -1.01023 D10 1.61045 -0.00855 0.00000 0.02271 0.02386 1.63431 D11 -0.63103 -0.00245 0.00000 0.06620 0.06742 -0.56361 D12 -2.88718 -0.00155 0.00000 0.11167 0.11305 -2.77413 D13 -0.66372 -0.00978 0.00000 -0.06370 -0.06457 -0.72828 D14 -2.90519 -0.00368 0.00000 -0.02021 -0.02101 -2.92620 D15 1.12184 -0.00278 0.00000 0.02526 0.02462 1.14646 D16 -0.90970 -0.00808 0.00000 -0.06275 -0.06026 -0.96997 D17 -3.02597 -0.00467 0.00000 -0.00463 -0.00221 -3.02818 D18 0.13952 -0.00060 0.00000 0.00717 0.00767 0.14719 D19 1.87568 0.00056 0.00000 0.06742 0.06866 1.94435 D20 -0.24058 0.00397 0.00000 0.12553 0.12672 -0.11386 D21 2.92491 0.00804 0.00000 0.13733 0.13659 3.06150 D22 -2.79426 -0.00797 0.00000 0.14208 0.14104 -2.65322 D23 -0.47758 -0.01283 0.00000 0.09305 0.09414 -0.38344 D24 1.87344 -0.01456 0.00000 0.13794 0.13836 2.01180 D25 -1.21550 0.00510 0.00000 0.25698 0.25503 -0.96047 D26 1.10119 0.00024 0.00000 0.20796 0.20813 1.30932 D27 -2.83098 -0.00149 0.00000 0.25285 0.25235 -2.57863 D28 1.11567 0.00460 0.00000 0.24526 0.24433 1.36000 D29 -2.85083 -0.00025 0.00000 0.19623 0.19743 -2.65340 D30 -0.49981 -0.00198 0.00000 0.24112 0.24165 -0.25816 D31 1.10231 0.00310 0.00000 0.07861 0.07630 1.17861 D32 -1.64370 -0.00305 0.00000 -0.02320 -0.02583 -1.66953 D33 0.00066 -0.00770 0.00000 -0.02083 -0.02166 -0.02099 D34 -2.74535 -0.01386 0.00000 -0.12263 -0.12378 -2.86914 D35 -3.11858 0.00340 0.00000 0.10335 0.10296 -3.01562 D36 0.41859 -0.00275 0.00000 0.00154 0.00083 0.41943 D37 -1.04768 0.00046 0.00000 -0.00886 -0.01037 -1.05805 D38 0.20254 0.00045 0.00000 -0.00180 -0.00261 0.19992 D39 -3.11157 -0.00283 0.00000 -0.01661 -0.01797 -3.12954 D40 1.69570 0.00737 0.00000 0.09594 0.09435 1.79005 D41 2.94591 0.00736 0.00000 0.10300 0.10211 3.04802 D42 -0.36819 0.00408 0.00000 0.08820 0.08675 -0.28144 Item Value Threshold Converged? Maximum Force 0.039215 0.000450 NO RMS Force 0.007998 0.000300 NO Maximum Displacement 0.585226 0.001800 NO RMS Displacement 0.110332 0.001200 NO Predicted change in Energy=-7.508984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574692 0.005931 0.292259 2 6 0 1.101643 -0.454043 -0.955281 3 6 0 0.648155 0.366478 -1.955540 4 6 0 -0.460279 -0.040197 1.957666 5 6 0 -1.247669 0.385967 0.873668 6 6 0 -1.672212 -0.334951 -0.204860 7 1 0 2.213099 -0.677167 0.822913 8 1 0 0.893837 -1.504790 -1.054928 9 1 0 -1.311802 1.455491 0.755474 10 1 0 -1.578615 -1.402252 -0.241217 11 1 0 -2.264968 0.137203 -0.964723 12 1 0 1.603275 1.037208 0.573104 13 1 0 0.207140 -0.064814 -2.835016 14 1 0 0.747084 1.431421 -1.902283 15 1 0 -0.085779 -1.032461 2.099617 16 1 0 -0.367639 0.690904 2.738778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411279 0.000000 3 C 2.457858 1.370921 0.000000 4 C 2.629984 3.331086 4.087444 0.000000 5 C 2.906576 3.093532 3.405723 1.405934 0.000000 6 C 3.302380 2.876037 2.990148 2.496434 1.364985 7 H 1.075072 2.108814 3.355301 2.973272 3.620739 8 H 2.135592 1.075723 2.091197 3.613086 3.446809 9 H 3.263072 3.521040 3.518093 2.099390 1.077944 10 H 3.494413 2.931343 3.320514 2.817971 2.133125 11 H 4.042304 3.418147 3.085542 3.439292 2.115765 12 H 1.069216 2.193496 2.784990 2.708518 2.939785 13 H 3.413949 2.117790 1.074237 4.838993 4.009241 14 H 2.744626 2.139509 1.070853 4.303788 3.574621 15 H 2.664951 3.328204 4.352010 1.070041 2.205647 16 H 3.198014 4.137121 4.813908 1.073884 2.084724 6 7 8 9 10 6 C 0.000000 7 H 4.033494 0.000000 8 H 2.945462 2.439610 0.000000 9 H 2.063449 4.120402 4.111650 0.000000 10 H 1.072014 4.004400 2.604930 3.038302 0.000000 11 H 1.073164 4.889982 3.561225 2.367591 1.834248 12 H 3.635500 1.836675 3.100894 2.950575 4.091272 13 H 3.243865 4.216550 2.390354 4.184511 3.421324 14 H 3.443009 3.744601 3.059556 3.362033 4.024639 15 H 2.883385 2.653497 3.336750 3.082168 2.800859 16 H 3.379245 3.493189 4.561206 2.325840 3.837726 11 12 13 14 15 11 H 0.000000 12 H 4.258899 0.000000 13 H 3.106465 3.844336 0.000000 14 H 3.409761 2.648774 1.843977 0.000000 15 H 3.937913 3.076796 5.037136 4.772795 0.000000 16 H 4.197900 2.948656 5.654084 4.830157 1.859559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693205 -1.449420 -0.050031 2 6 0 -1.430055 -0.342256 0.422145 3 6 0 -1.962474 0.628259 -0.386591 4 6 0 1.849515 -0.783683 0.040440 5 6 0 1.440717 0.498532 -0.366324 6 6 0 0.808839 1.462106 0.365414 7 1 0 -0.647650 -2.290770 0.617679 8 1 0 -1.401563 -0.135762 1.477479 9 1 0 1.396075 0.640385 -1.433961 10 1 0 0.711170 1.387327 1.430347 11 1 0 0.548418 2.397243 -0.092166 12 1 0 -0.470020 -1.617873 -1.082036 13 1 0 -2.420054 1.493683 0.055727 14 1 0 -1.964322 0.537359 -1.453578 15 1 0 1.731911 -1.189019 1.023731 16 1 0 2.436009 -1.303799 -0.693543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6929385 2.6116182 1.9168413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7346147402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.543595162 A.U. after 15 cycles Convg = 0.7435D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008437543 -0.011878045 0.018334314 2 6 -0.016762626 0.029246670 -0.003490049 3 6 -0.006600475 -0.026157144 0.026694528 4 6 0.026019110 0.008369109 -0.039467292 5 6 0.000285946 -0.011143682 -0.025698452 6 6 -0.002992863 0.012401124 0.014095605 7 1 -0.002542406 0.004886809 0.007712167 8 1 0.011545195 -0.001593342 -0.002780187 9 1 -0.011659464 0.000450094 0.009049501 10 1 -0.000036134 -0.000632962 -0.000946720 11 1 0.001661494 -0.001831222 -0.000495948 12 1 0.009293429 0.002298200 -0.009626409 13 1 0.002055781 0.003804785 -0.001096346 14 1 0.000185870 0.000792253 -0.000347162 15 1 -0.015070222 -0.003490078 0.004986771 16 1 0.013054908 -0.005522568 0.003075679 ------------------------------------------------------------------- Cartesian Forces: Max 0.039467292 RMS 0.012687562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033969054 RMS 0.006759032 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 --- -0.01224 0.00790 0.01110 0.01630 0.01693 Eigenvalues --- 0.02139 0.02226 0.02480 0.02655 0.02809 Eigenvalues --- 0.02959 0.03216 0.03559 0.04389 0.06020 Eigenvalues --- 0.06839 0.08795 0.09821 0.10639 0.10804 Eigenvalues --- 0.11516 0.12057 0.13399 0.13847 0.15490 Eigenvalues --- 0.15603 0.17559 0.21402 0.36030 0.36031 Eigenvalues --- 0.36031 0.36047 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.36368 0.36383 0.38252 Eigenvalues --- 0.39899 0.401481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D25 D28 D1 D24 1 0.30973 0.28095 0.27571 0.24475 0.24184 D23 D3 D27 D26 D30 1 0.24021 0.21541 0.21306 0.21143 0.20783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03133 0.05017 0.00677 -0.01224 2 R2 -0.64045 -0.03402 -0.02792 0.00790 3 R3 0.00216 -0.00153 0.00341 0.01110 4 R4 0.00238 0.00526 -0.01007 0.01630 5 R5 -0.04741 -0.02262 0.01891 0.01693 6 R6 0.00010 0.00106 -0.00853 0.02139 7 R7 0.64765 0.01419 0.00195 0.02226 8 R8 -0.00135 -0.00452 -0.00016 0.02480 9 R9 -0.00073 0.00712 -0.00334 0.02655 10 R10 -0.03414 0.03733 0.00634 0.02809 11 R11 -0.00066 -0.00004 0.00885 0.02959 12 R12 -0.00131 0.00035 0.00449 0.03216 13 R13 0.04271 -0.02862 -0.00615 0.03559 14 R14 -0.00008 0.00037 -0.01298 0.04389 15 R15 0.00214 0.00696 0.01620 0.06020 16 R16 0.00233 -0.00153 -0.01312 0.06839 17 A1 0.09855 0.04455 0.01096 0.08795 18 A2 -0.00339 0.00962 0.00097 0.09821 19 A3 -0.00384 -0.04527 0.00754 0.10639 20 A4 -0.02883 -0.03035 0.00870 0.10804 21 A5 0.00928 0.08365 -0.00837 0.11516 22 A6 -0.01679 -0.01108 -0.00101 0.12057 23 A7 0.00726 -0.01819 0.00111 0.13399 24 A8 -0.00242 0.00635 -0.00143 0.13847 25 A9 -0.00245 0.02343 0.00209 0.15490 26 A10 -0.07794 -0.11401 -0.00286 0.15603 27 A11 -0.01108 0.04619 0.02926 0.17559 28 A12 0.00175 -0.03293 0.00890 0.21402 29 A13 0.03292 0.02212 -0.00168 0.36030 30 A14 0.00201 -0.00770 0.00019 0.36031 31 A15 0.01067 -0.00980 0.00045 0.36031 32 A16 -0.07322 0.09533 -0.00074 0.36047 33 A17 -0.00232 0.02821 -0.00180 0.36056 34 A18 0.02865 -0.01780 -0.00041 0.36059 35 A19 0.00099 0.00256 -0.00022 0.36059 36 A20 -0.00538 -0.00988 -0.00069 0.36063 37 A21 0.01037 -0.00986 0.00027 0.36367 38 A22 -0.03407 0.00137 0.00021 0.36368 39 A23 0.01576 -0.01500 -0.00162 0.36383 40 A24 0.02062 0.02127 0.00482 0.38252 41 A25 0.09271 -0.07908 0.00347 0.39899 42 A26 0.01051 -0.04322 0.02313 0.40148 43 A27 -0.02994 0.01299 0.000001000.00000 44 A28 -0.00408 0.00277 0.000001000.00000 45 A29 0.00900 0.03855 0.000001000.00000 46 A30 -0.01868 -0.01691 0.000001000.00000 47 D1 0.07900 0.24475 0.000001000.00000 48 D2 0.06687 0.18088 0.000001000.00000 49 D3 0.06869 0.21541 0.000001000.00000 50 D4 0.05655 0.15154 0.000001000.00000 51 D5 -0.01177 0.06420 0.000001000.00000 52 D6 -0.02391 0.00033 0.000001000.00000 53 D7 -0.02551 0.16105 0.000001000.00000 54 D8 0.02046 0.10013 0.000001000.00000 55 D9 0.05399 0.15747 0.000001000.00000 56 D10 -0.09655 0.10666 0.000001000.00000 57 D11 -0.05058 0.04574 0.000001000.00000 58 D12 -0.01704 0.10307 0.000001000.00000 59 D13 -0.05287 0.05227 0.000001000.00000 60 D14 -0.00690 -0.00865 0.000001000.00000 61 D15 0.02663 0.04869 0.000001000.00000 62 D16 0.07128 0.05566 0.000001000.00000 63 D17 0.03159 0.07760 0.000001000.00000 64 D18 -0.01558 -0.04382 0.000001000.00000 65 D19 0.08332 0.11709 0.000001000.00000 66 D20 0.04363 0.13903 0.000001000.00000 67 D21 -0.00354 0.01760 0.000001000.00000 68 D22 -0.01171 0.30973 0.000001000.00000 69 D23 0.02797 0.24021 0.000001000.00000 70 D24 0.07060 0.24184 0.000001000.00000 71 D25 -0.11061 0.28095 0.000001000.00000 72 D26 -0.07093 0.21143 0.000001000.00000 73 D27 -0.02831 0.21306 0.000001000.00000 74 D28 -0.06318 0.27571 0.000001000.00000 75 D29 -0.02350 0.20620 0.000001000.00000 76 D30 0.01912 0.20783 0.000001000.00000 77 D31 -0.07445 0.12940 0.000001000.00000 78 D32 -0.08894 0.09380 0.000001000.00000 79 D33 0.00868 -0.01632 0.000001000.00000 80 D34 -0.00581 -0.05191 0.000001000.00000 81 D35 -0.03893 0.11893 0.000001000.00000 82 D36 -0.05342 0.08334 0.000001000.00000 83 D37 -0.09009 0.07816 0.000001000.00000 84 D38 0.00441 -0.05010 0.000001000.00000 85 D39 -0.08470 0.10277 0.000001000.00000 86 D40 -0.07627 0.10870 0.000001000.00000 87 D41 0.01823 -0.01956 0.000001000.00000 88 D42 -0.07089 0.13331 0.000001000.00000 RFO step: Lambda0=3.006634824D-03 Lambda=-4.16537422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.04947690 RMS(Int)= 0.00900185 Iteration 2 RMS(Cart)= 0.01391181 RMS(Int)= 0.00017016 Iteration 3 RMS(Cart)= 0.00003071 RMS(Int)= 0.00016895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66693 0.01106 0.00000 -0.00297 -0.00289 2.66404 R2 6.24059 -0.00293 0.00000 -0.01324 -0.01325 6.22734 R3 2.03159 -0.00081 0.00000 -0.00040 -0.00040 2.03119 R4 2.02053 -0.00006 0.00000 -0.00129 -0.00129 2.01923 R5 2.59067 -0.00790 0.00000 -0.00875 -0.00893 2.58174 R6 2.03282 -0.00042 0.00000 -0.00069 -0.00069 2.03214 R7 7.72415 -0.03397 0.00000 -0.28694 -0.28690 7.43725 R8 2.03001 -0.00147 0.00000 -0.00081 -0.00081 2.02921 R9 2.02362 0.00079 0.00000 -0.00092 -0.00092 2.02270 R10 2.65683 0.01086 0.00000 -0.00108 -0.00119 2.65564 R11 2.02209 -0.00138 0.00000 -0.00190 -0.00190 2.02019 R12 2.02935 -0.00040 0.00000 -0.00071 -0.00071 2.02864 R13 2.57945 -0.01645 0.00000 -0.01568 -0.01556 2.56389 R14 2.03702 0.00015 0.00000 0.00029 0.00029 2.03731 R15 2.02581 0.00066 0.00000 -0.00062 -0.00062 2.02519 R16 2.02799 -0.00137 0.00000 -0.00126 -0.00126 2.02673 A1 1.05150 0.00299 0.00000 -0.02380 -0.02344 1.02806 A2 2.01339 0.00225 0.00000 0.01887 0.01874 2.03213 A3 2.15978 -0.00284 0.00000 -0.01363 -0.01358 2.14619 A4 2.20504 -0.00357 0.00000 0.00519 0.00546 2.21050 A5 1.73694 0.00466 0.00000 0.00618 0.00573 1.74267 A6 2.05706 -0.00131 0.00000 -0.00304 -0.00301 2.05405 A7 2.16612 0.00526 0.00000 0.01052 0.01041 2.17653 A8 2.05443 -0.00482 0.00000 -0.00642 -0.00633 2.04810 A9 2.04107 0.00038 0.00000 -0.00225 -0.00228 2.03879 A10 0.83878 -0.01446 0.00000 -0.00634 -0.00678 0.83201 A11 2.08616 0.01271 0.00000 0.02263 0.02267 2.10882 A12 2.12747 -0.00849 0.00000 -0.01820 -0.01824 2.10924 A13 2.25560 0.00775 0.00000 0.00739 0.00730 2.26291 A14 1.64725 0.00172 0.00000 0.00696 0.00732 1.65458 A15 2.06908 -0.00413 0.00000 -0.00504 -0.00522 2.06386 A16 0.90659 0.01006 0.00000 0.01364 0.01354 0.92013 A17 1.69548 0.00145 0.00000 0.00715 0.00751 1.70299 A18 2.22086 -0.00243 0.00000 -0.00254 -0.00279 2.21807 A19 2.18876 0.00125 0.00000 -0.01101 -0.01143 2.17734 A20 1.98533 -0.00084 0.00000 0.01472 0.01496 2.00029 A21 2.09975 -0.00164 0.00000 -0.00709 -0.00720 2.09255 A22 2.24376 -0.00317 0.00000 -0.01562 -0.01582 2.22794 A23 2.00271 -0.00102 0.00000 0.00701 0.00707 2.00979 A24 2.00301 0.00479 0.00000 0.01111 0.01120 2.01422 A25 1.07099 -0.01563 0.00000 -0.04308 -0.04298 1.02800 A26 1.59283 0.00099 0.00000 0.01076 0.01043 1.60326 A27 2.21960 0.00837 0.00000 0.01881 0.01882 2.23842 A28 2.12407 -0.00522 0.00000 -0.01456 -0.01453 2.10953 A29 2.09311 0.00928 0.00000 0.01634 0.01658 2.10970 A30 2.05132 -0.00308 0.00000 -0.00066 -0.00093 2.05039 D1 1.43826 0.00706 0.00000 -0.04843 -0.04867 1.38959 D2 -1.47445 0.00279 0.00000 -0.05767 -0.05788 -1.53233 D3 -2.76844 0.00267 0.00000 -0.05508 -0.05519 -2.82364 D4 0.60203 -0.00160 0.00000 -0.06432 -0.06440 0.53762 D5 0.02086 -0.00360 0.00000 -0.04809 -0.04832 -0.02745 D6 -2.89185 -0.00787 0.00000 -0.05732 -0.05753 -2.94938 D7 -2.88497 0.00181 0.00000 -0.02142 -0.02129 -2.90626 D8 1.20029 0.00295 0.00000 -0.01279 -0.01277 1.18752 D9 -1.01023 0.00132 0.00000 -0.03335 -0.03351 -1.04374 D10 1.63431 -0.00462 0.00000 -0.02882 -0.02869 1.60561 D11 -0.56361 -0.00348 0.00000 -0.02018 -0.02017 -0.58379 D12 -2.77413 -0.00511 0.00000 -0.04074 -0.04091 -2.81504 D13 -0.72828 -0.00471 0.00000 -0.03663 -0.03641 -0.76469 D14 -2.92620 -0.00357 0.00000 -0.02799 -0.02789 -2.95409 D15 1.14646 -0.00520 0.00000 -0.04855 -0.04862 1.09784 D16 -0.96997 0.00188 0.00000 -0.00345 -0.00373 -0.97370 D17 -3.02818 0.00288 0.00000 0.00380 0.00380 -3.02438 D18 0.14719 -0.00038 0.00000 0.02532 0.02502 0.17220 D19 1.94435 0.00549 0.00000 0.00520 0.00494 1.94928 D20 -0.11386 0.00648 0.00000 0.01245 0.01247 -0.10139 D21 3.06150 0.00323 0.00000 0.03397 0.03369 3.09519 D22 -2.65322 -0.00280 0.00000 -0.06895 -0.06890 -2.72212 D23 -0.38344 -0.00740 0.00000 -0.09726 -0.09725 -0.48069 D24 2.01180 -0.01067 0.00000 -0.10225 -0.10221 1.90959 D25 -0.96047 0.00000 0.00000 -0.04500 -0.04503 -1.00550 D26 1.30932 -0.00460 0.00000 -0.07330 -0.07338 1.23593 D27 -2.57863 -0.00787 0.00000 -0.07830 -0.07834 -2.65697 D28 1.36000 0.00233 0.00000 -0.03817 -0.03795 1.32205 D29 -2.65340 -0.00227 0.00000 -0.06647 -0.06630 -2.71970 D30 -0.25816 -0.00554 0.00000 -0.07147 -0.07126 -0.32943 D31 1.17861 0.00486 0.00000 -0.01505 -0.01512 1.16349 D32 -1.66953 0.00149 0.00000 -0.02807 -0.02810 -1.69763 D33 -0.02099 -0.00689 0.00000 -0.05376 -0.05369 -0.07468 D34 -2.86914 -0.01025 0.00000 -0.06678 -0.06667 -2.93580 D35 -3.01562 0.00292 0.00000 -0.02703 -0.02702 -3.04264 D36 0.41943 -0.00044 0.00000 -0.04005 -0.04000 0.37942 D37 -1.05805 0.00631 0.00000 0.02472 0.02474 -1.03331 D38 0.19992 -0.00117 0.00000 0.01554 0.01562 0.21554 D39 -3.12954 0.00476 0.00000 0.02268 0.02279 -3.10676 D40 1.79005 0.00887 0.00000 0.03717 0.03716 1.82721 D41 3.04802 0.00139 0.00000 0.02799 0.02804 3.07606 D42 -0.28144 0.00731 0.00000 0.03513 0.03521 -0.24624 Item Value Threshold Converged? Maximum Force 0.033969 0.000450 NO RMS Force 0.006759 0.000300 NO Maximum Displacement 0.216364 0.001800 NO RMS Displacement 0.060517 0.001200 NO Predicted change in Energy=-1.682410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557398 0.031080 0.337331 2 6 0 1.085809 -0.448270 -0.901708 3 6 0 0.594813 0.339066 -1.904465 4 6 0 -0.407171 -0.064572 1.880007 5 6 0 -1.218740 0.395413 0.828985 6 6 0 -1.669219 -0.308888 -0.239566 7 1 0 2.182060 -0.636694 0.902311 8 1 0 0.920682 -1.507093 -0.991298 9 1 0 -1.287521 1.467514 0.738630 10 1 0 -1.587061 -1.377034 -0.268293 11 1 0 -2.261160 0.162531 -0.999583 12 1 0 1.590398 1.070142 0.584356 13 1 0 0.153173 -0.097341 -2.780575 14 1 0 0.685418 1.404661 -1.859973 15 1 0 -0.085773 -1.076621 2.003696 16 1 0 -0.253144 0.646035 2.669776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409748 0.000000 3 C 2.459079 1.366197 0.000000 4 C 2.499706 3.180276 3.935623 0.000000 5 C 2.842781 3.003007 3.280838 1.405304 0.000000 6 C 3.295367 2.836907 2.884021 2.478921 1.356751 7 H 1.074861 2.119376 3.368895 2.826186 3.554724 8 H 2.129938 1.075361 2.085274 3.476846 3.392653 9 H 3.212156 3.463183 3.435480 2.103579 1.078097 10 H 3.498169 2.899665 3.222209 2.780268 2.116896 11 H 4.047962 3.403654 3.001093 3.432330 2.117671 12 H 1.068532 2.183706 2.778469 2.637531 2.899373 13 H 3.421941 2.126759 1.073810 4.694261 3.892798 14 H 2.734085 2.124132 1.070365 4.164114 3.445997 15 H 2.589167 3.195122 4.212017 1.069036 2.197827 16 H 3.016046 3.968098 4.662289 1.073509 2.093729 6 7 8 9 10 6 C 0.000000 7 H 4.030346 0.000000 8 H 2.950998 2.436068 0.000000 9 H 2.063532 4.061093 4.088655 0.000000 10 H 1.071686 4.015556 2.613126 3.032337 0.000000 11 H 1.072500 4.898792 3.593304 2.381666 1.832882 12 H 3.633962 1.834243 3.094083 2.909317 4.100235 13 H 3.134102 4.239214 2.403744 4.112077 3.313244 14 H 3.332610 3.746636 3.047665 3.263307 3.928795 15 H 2.851129 2.559228 3.188769 3.084998 2.739717 16 H 3.373636 3.271016 4.406506 2.339677 3.808464 11 12 13 14 15 11 H 0.000000 12 H 4.262291 0.000000 13 H 3.011390 3.840755 0.000000 14 H 3.311417 2.627858 1.840327 0.000000 15 H 3.909921 3.071265 4.889308 4.656118 0.000000 16 H 4.210712 2.815581 5.515799 4.687754 1.854513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647477 -1.461120 -0.076848 2 6 0 -1.377944 -0.360433 0.415387 3 6 0 -1.888213 0.643251 -0.358396 4 6 0 1.754603 -0.784423 0.066766 5 6 0 1.389462 0.499843 -0.371656 6 6 0 0.781190 1.478370 0.344768 7 1 0 -0.568029 -2.312480 0.574458 8 1 0 -1.368019 -0.196388 1.478115 9 1 0 1.372009 0.631028 -1.441599 10 1 0 0.694582 1.406590 1.410534 11 1 0 0.522090 2.414052 -0.110886 12 1 0 -0.452652 -1.611547 -1.116644 13 1 0 -2.342394 1.506903 0.089815 14 1 0 -1.890616 0.566115 -1.425975 15 1 0 1.651111 -1.138077 1.070288 16 1 0 2.312194 -1.359127 -0.648237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6385031 2.8235762 2.0116872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4655840270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.561460366 A.U. after 13 cycles Convg = 0.7832D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017161224 -0.009635031 0.024650570 2 6 -0.012988518 0.020186382 -0.009394273 3 6 -0.002297344 -0.021181796 0.026652662 4 6 0.033626302 0.008936163 -0.039965299 5 6 -0.005800489 -0.005745326 -0.020750417 6 6 -0.002837239 0.009082575 0.011658319 7 1 -0.000582112 0.005009540 0.004377588 8 1 0.009655434 -0.001561688 -0.002058488 9 1 -0.009111881 -0.000046888 0.008104028 10 1 -0.000055481 -0.001231088 -0.002318557 11 1 0.000956201 -0.001046581 0.000009186 12 1 0.010143157 0.002990325 -0.008758963 13 1 0.002472059 0.002041938 -0.000276836 14 1 -0.001487161 0.001991303 -0.000895379 15 1 -0.014782023 -0.003823304 0.006062902 16 1 0.010250319 -0.005966524 0.002902958 ------------------------------------------------------------------- Cartesian Forces: Max 0.039965299 RMS 0.012317179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032344792 RMS 0.006823036 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 --- -0.00934 -0.00115 0.01087 0.01425 0.01643 Eigenvalues --- 0.02142 0.02285 0.02494 0.02677 0.02825 Eigenvalues --- 0.02895 0.03194 0.03417 0.04268 0.05705 Eigenvalues --- 0.07132 0.08798 0.09752 0.10448 0.10889 Eigenvalues --- 0.11539 0.12173 0.13381 0.13849 0.15508 Eigenvalues --- 0.15644 0.17051 0.21455 0.36030 0.36031 Eigenvalues --- 0.36031 0.36046 0.36054 0.36058 0.36059 Eigenvalues --- 0.36062 0.36223 0.36368 0.36371 0.38172 Eigenvalues --- 0.39863 0.399531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D37 D42 D33 1 0.69467 -0.19106 -0.18767 -0.18418 0.18340 D34 D40 D22 A25 D20 1 0.18080 -0.18080 -0.15406 0.15320 -0.13937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03140 -0.03733 -0.04651 -0.00934 2 R2 -0.63853 0.12869 -0.01642 -0.00115 3 R3 0.00209 0.00268 0.00098 0.01087 4 R4 0.00224 -0.00621 0.00798 0.01425 5 R5 -0.04555 0.02636 -0.00001 0.01643 6 R6 0.00011 -0.00230 0.00097 0.02142 7 R7 0.65532 0.69467 0.00226 0.02285 8 R8 -0.00137 0.00480 -0.00258 0.02494 9 R9 -0.00081 -0.00696 0.00070 0.02677 10 R10 -0.03301 -0.03190 0.00225 0.02825 11 R11 -0.00071 -0.00167 0.00573 0.02895 12 R12 -0.00135 0.00074 0.00682 0.03194 13 R13 0.04255 0.02592 -0.00277 0.03417 14 R14 -0.00008 0.00015 -0.00691 0.04268 15 R15 0.00203 -0.00624 0.01116 0.05705 16 R16 0.00226 0.00137 0.00968 0.07132 17 A1 0.09433 -0.00609 0.00736 0.08798 18 A2 -0.00186 -0.00186 0.00115 0.09752 19 A3 -0.00407 0.05016 0.00636 0.10448 20 A4 -0.02876 -0.02047 0.00578 0.10889 21 A5 0.01027 -0.08312 0.00536 0.11539 22 A6 -0.01647 0.00653 -0.00083 0.12173 23 A7 0.00821 0.01269 0.00071 0.13381 24 A8 -0.00324 -0.00019 -0.00107 0.13849 25 A9 -0.00311 -0.01607 0.00215 0.15508 26 A10 -0.07613 0.08793 -0.00254 0.15644 27 A11 -0.01204 -0.04294 -0.02441 0.17051 28 A12 0.00301 0.02709 0.00551 0.21455 29 A13 0.03153 -0.02856 0.00107 0.36030 30 A14 -0.00080 0.00544 -0.00016 0.36031 31 A15 0.01131 0.01225 0.00025 0.36031 32 A16 -0.07286 -0.12251 -0.00025 0.36046 33 A17 -0.00485 -0.04962 -0.00200 0.36054 34 A18 0.02851 0.00476 -0.00021 0.36058 35 A19 0.00289 0.02132 -0.00032 0.36059 36 A20 -0.00725 0.00034 -0.00089 0.36062 37 A21 0.01181 0.01304 0.00518 0.36223 38 A22 -0.02860 0.01541 -0.00019 0.36368 39 A23 0.01320 0.00860 -0.00013 0.36371 40 A24 0.01723 -0.02258 0.00294 0.38172 41 A25 0.09054 0.15320 0.01208 0.39863 42 A26 0.01013 0.01965 0.01557 0.39953 43 A27 -0.03029 -0.05183 0.000001000.00000 44 A28 -0.00298 -0.00029 0.000001000.00000 45 A29 0.00835 -0.03576 0.000001000.00000 46 A30 -0.01784 0.01175 0.000001000.00000 47 D1 0.07935 -0.04383 0.000001000.00000 48 D2 0.06965 -0.02212 0.000001000.00000 49 D3 0.06824 -0.06889 0.000001000.00000 50 D4 0.05854 -0.04718 0.000001000.00000 51 D5 -0.00854 0.11175 0.000001000.00000 52 D6 -0.01823 0.13346 0.000001000.00000 53 D7 -0.02224 -0.09000 0.000001000.00000 54 D8 0.02396 -0.01587 0.000001000.00000 55 D9 0.05893 -0.01893 0.000001000.00000 56 D10 -0.09318 -0.09315 0.000001000.00000 57 D11 -0.04698 -0.01902 0.000001000.00000 58 D12 -0.01201 -0.02208 0.000001000.00000 59 D13 -0.05034 0.02069 0.000001000.00000 60 D14 -0.00414 0.09482 0.000001000.00000 61 D15 0.03083 0.09176 0.000001000.00000 62 D16 0.07185 -0.11037 0.000001000.00000 63 D17 0.03524 -0.11955 0.000001000.00000 64 D18 -0.01464 -0.04152 0.000001000.00000 65 D19 0.08147 -0.13019 0.000001000.00000 66 D20 0.04486 -0.13937 0.000001000.00000 67 D21 -0.00502 -0.06134 0.000001000.00000 68 D22 -0.00496 -0.15406 0.000001000.00000 69 D23 0.03471 -0.02955 0.000001000.00000 70 D24 0.07626 -0.06584 0.000001000.00000 71 D25 -0.10210 -0.13483 0.000001000.00000 72 D26 -0.06243 -0.01032 0.000001000.00000 73 D27 -0.02088 -0.04660 0.000001000.00000 74 D28 -0.05689 -0.13452 0.000001000.00000 75 D29 -0.01722 -0.01000 0.000001000.00000 76 D30 0.02433 -0.04629 0.000001000.00000 77 D31 -0.07341 -0.04062 0.000001000.00000 78 D32 -0.08507 -0.04322 0.000001000.00000 79 D33 0.01002 0.18340 0.000001000.00000 80 D34 -0.00164 0.18080 0.000001000.00000 81 D35 -0.04040 -0.04727 0.000001000.00000 82 D36 -0.05205 -0.04987 0.000001000.00000 83 D37 -0.08853 -0.18767 0.000001000.00000 84 D38 0.00374 -0.03191 0.000001000.00000 85 D39 -0.08035 -0.19106 0.000001000.00000 86 D40 -0.07742 -0.18080 0.000001000.00000 87 D41 0.01485 -0.02503 0.000001000.00000 88 D42 -0.06924 -0.18418 0.000001000.00000 RFO step: Lambda0=4.207466832D-02 Lambda=-2.41472948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.07616512 RMS(Int)= 0.00667230 Iteration 2 RMS(Cart)= 0.01104043 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00079835 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66404 0.01314 0.00000 -0.01100 -0.01098 2.65306 R2 6.22734 -0.00341 0.00000 0.08510 0.08515 6.31250 R3 2.03119 -0.00115 0.00000 -0.00104 -0.00104 2.03016 R4 2.01923 0.00120 0.00000 -0.00128 -0.00128 2.01796 R5 2.58174 -0.00731 0.00000 0.00546 0.00656 2.58830 R6 2.03214 0.00023 0.00000 -0.00051 -0.00051 2.03163 R7 7.43725 -0.03234 0.00000 0.26336 0.26267 7.69992 R8 2.02921 -0.00162 0.00000 0.00031 0.00031 2.02952 R9 2.02270 0.00182 0.00000 -0.00121 -0.00121 2.02148 R10 2.65564 0.01306 0.00000 -0.00342 -0.00249 2.65315 R11 2.02019 -0.00012 0.00000 0.00004 0.00004 2.02022 R12 2.02864 -0.00034 0.00000 -0.00056 -0.00056 2.02808 R13 2.56389 -0.01176 0.00000 0.00275 0.00259 2.56648 R14 2.03731 -0.00014 0.00000 -0.00072 -0.00072 2.03659 R15 2.02519 0.00128 0.00000 -0.00241 -0.00241 2.02278 R16 2.02673 -0.00099 0.00000 -0.00065 -0.00065 2.02608 A1 1.02806 0.00556 0.00000 0.02442 0.02477 1.05283 A2 2.03213 -0.00020 0.00000 0.00922 0.00885 2.04098 A3 2.14619 -0.00132 0.00000 0.02022 0.02022 2.16641 A4 2.21050 -0.00302 0.00000 -0.00024 -0.00189 2.20861 A5 1.74267 0.00443 0.00000 -0.04876 -0.04841 1.69426 A6 2.05405 -0.00117 0.00000 -0.00990 -0.01150 2.04255 A7 2.17653 0.00365 0.00000 0.02540 0.02589 2.20242 A8 2.04810 -0.00455 0.00000 -0.01693 -0.01739 2.03071 A9 2.03879 0.00133 0.00000 -0.00900 -0.00895 2.02984 A10 0.83201 -0.01554 0.00000 0.00953 0.01202 0.84403 A11 2.10882 0.01158 0.00000 -0.00014 -0.00110 2.10772 A12 2.10924 -0.00707 0.00000 -0.00076 -0.00108 2.10815 A13 2.26291 0.00869 0.00000 0.01236 0.01245 2.27536 A14 1.65458 0.00135 0.00000 0.01478 0.01339 1.66797 A15 2.06386 -0.00428 0.00000 -0.00165 -0.00176 2.06210 A16 0.92013 0.01199 0.00000 -0.03257 -0.03122 0.88891 A17 1.70299 0.00174 0.00000 -0.02219 -0.02233 1.68066 A18 2.21807 -0.00288 0.00000 0.00134 0.00149 2.21956 A19 2.17734 0.00178 0.00000 0.00463 0.00340 2.18074 A20 2.00029 -0.00218 0.00000 0.01446 0.01331 2.01360 A21 2.09255 -0.00136 0.00000 -0.00640 -0.00718 2.08537 A22 2.22794 -0.00314 0.00000 -0.01247 -0.01116 2.21678 A23 2.00979 -0.00153 0.00000 0.01044 0.00991 2.01969 A24 2.01422 0.00490 0.00000 0.00580 0.00498 2.01920 A25 1.02800 -0.01749 0.00000 0.02215 0.02277 1.05077 A26 1.60326 0.00114 0.00000 0.03618 0.03728 1.64054 A27 2.23842 0.00975 0.00000 0.01330 0.01236 2.25078 A28 2.10953 -0.00465 0.00000 -0.02229 -0.02447 2.08507 A29 2.10970 0.00953 0.00000 0.00693 0.00583 2.11552 A30 2.05039 -0.00381 0.00000 -0.00135 -0.00324 2.04715 D1 1.38959 0.00627 0.00000 -0.05751 -0.05578 1.33382 D2 -1.53233 0.00376 0.00000 -0.05307 -0.05168 -1.58402 D3 -2.82364 0.00407 0.00000 -0.05584 -0.05525 -2.87888 D4 0.53762 0.00156 0.00000 -0.05140 -0.05115 0.48647 D5 -0.02745 -0.00498 0.00000 0.00622 0.00714 -0.02032 D6 -2.94938 -0.00749 0.00000 0.01066 0.01123 -2.93815 D7 -2.90626 0.00172 0.00000 -0.08270 -0.08225 -2.98851 D8 1.18752 0.00145 0.00000 -0.02067 -0.02014 1.16738 D9 -1.04374 -0.00064 0.00000 -0.06447 -0.06415 -1.10789 D10 1.60561 -0.00296 0.00000 -0.11062 -0.11042 1.49519 D11 -0.58379 -0.00323 0.00000 -0.04860 -0.04831 -0.63210 D12 -2.81504 -0.00532 0.00000 -0.09239 -0.09232 -2.90737 D13 -0.76469 -0.00353 0.00000 -0.03371 -0.03436 -0.79905 D14 -2.95409 -0.00380 0.00000 0.02831 0.02775 -2.92634 D15 1.09784 -0.00589 0.00000 -0.01548 -0.01626 1.08158 D16 -0.97370 0.00541 0.00000 -0.05004 -0.04918 -1.02288 D17 -3.02438 0.00491 0.00000 -0.06893 -0.06924 -3.09362 D18 0.17220 0.00013 0.00000 -0.01342 -0.01262 0.15958 D19 1.94928 0.00723 0.00000 -0.05539 -0.05424 1.89505 D20 -0.10139 0.00673 0.00000 -0.07428 -0.07429 -0.17569 D21 3.09519 0.00195 0.00000 -0.01877 -0.01768 3.07751 D22 -2.72212 -0.00112 0.00000 -0.18043 -0.18128 -2.90340 D23 -0.48069 -0.00547 0.00000 -0.14092 -0.14074 -0.62142 D24 1.90959 -0.00836 0.00000 -0.17758 -0.17774 1.73185 D25 -1.00550 -0.00134 0.00000 -0.18381 -0.18414 -1.18964 D26 1.23593 -0.00569 0.00000 -0.14429 -0.14360 1.09234 D27 -2.65697 -0.00858 0.00000 -0.18095 -0.18060 -2.83757 D28 1.32205 0.00135 0.00000 -0.15730 -0.15845 1.16360 D29 -2.71970 -0.00300 0.00000 -0.11778 -0.11790 -2.83761 D30 -0.32943 -0.00589 0.00000 -0.15444 -0.15490 -0.48433 D31 1.16349 0.00493 0.00000 -0.02078 -0.02151 1.14198 D32 -1.69763 0.00308 0.00000 -0.03875 -0.03957 -1.73720 D33 -0.07468 -0.00797 0.00000 0.05212 0.05194 -0.02274 D34 -2.93580 -0.00982 0.00000 0.03416 0.03388 -2.90192 D35 -3.04264 0.00386 0.00000 -0.03132 -0.03129 -3.07392 D36 0.37942 0.00201 0.00000 -0.04929 -0.04934 0.33008 D37 -1.03331 0.00851 0.00000 -0.10279 -0.10319 -1.13650 D38 0.21554 -0.00051 0.00000 -0.01389 -0.01463 0.20092 D39 -3.10676 0.00618 0.00000 -0.12428 -0.12444 3.05199 D40 1.82721 0.00949 0.00000 -0.08416 -0.08446 1.74275 D41 3.07606 0.00046 0.00000 0.00474 0.00410 3.08016 D42 -0.24624 0.00716 0.00000 -0.10565 -0.10571 -0.35195 Item Value Threshold Converged? Maximum Force 0.032345 0.000450 NO RMS Force 0.006823 0.000300 NO Maximum Displacement 0.240065 0.001800 NO RMS Displacement 0.081906 0.001200 NO Predicted change in Energy= 9.370067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610081 0.084059 0.287171 2 6 0 1.147192 -0.431700 -0.933800 3 6 0 0.598815 0.289976 -1.960669 4 6 0 -0.496682 -0.128396 1.941562 5 6 0 -1.226645 0.411256 0.870533 6 6 0 -1.673379 -0.248639 -0.229222 7 1 0 2.232369 -0.558392 0.882286 8 1 0 1.034938 -1.499493 -0.988903 9 1 0 -1.235986 1.486986 0.805829 10 1 0 -1.637257 -1.318189 -0.252358 11 1 0 -2.294385 0.238113 -0.955127 12 1 0 1.598679 1.120911 0.542368 13 1 0 0.232076 -0.201037 -2.842616 14 1 0 0.617223 1.359479 -1.949207 15 1 0 -0.212810 -1.154957 2.033587 16 1 0 -0.294268 0.549951 2.748199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403939 0.000000 3 C 2.473428 1.369669 0.000000 4 C 2.687118 3.325962 4.074623 0.000000 5 C 2.914513 3.098595 3.370862 1.403985 0.000000 6 C 3.340429 2.912999 2.907040 2.472120 1.358121 7 H 1.074313 2.119393 3.386830 2.958831 3.592371 8 H 2.113478 1.075090 2.082482 3.579580 3.496172 9 H 3.215169 3.519546 3.528858 2.108535 1.077714 10 H 3.578072 3.000563 3.241070 2.744048 2.102490 11 H 4.100231 3.506217 3.063399 3.428829 2.122046 12 H 1.067857 2.189410 2.820528 2.812304 2.931511 13 H 3.431581 2.129371 1.073975 4.839909 4.036117 14 H 2.759320 2.126086 1.069722 4.311918 3.499986 15 H 2.812128 3.343365 4.324424 1.069055 2.198540 16 H 3.146468 4.074133 4.799856 1.073215 2.100998 6 7 8 9 10 6 C 0.000000 7 H 4.072624 0.000000 8 H 3.078430 2.412645 0.000000 9 H 2.067616 4.027270 4.158992 0.000000 10 H 1.070410 4.103500 2.777768 3.024861 0.000000 11 H 1.072154 4.949950 3.755637 2.404342 1.829693 12 H 3.630067 1.826792 3.086926 2.870323 4.129417 13 H 3.234633 4.243085 2.401422 4.279694 3.384061 14 H 3.285003 3.782099 3.044731 3.322780 3.889971 15 H 2.841651 2.767722 3.288012 3.087740 2.698376 16 H 3.377089 3.330759 4.464632 2.353225 3.781125 11 12 13 14 15 11 H 0.000000 12 H 4.263540 0.000000 13 H 3.184097 3.882431 0.000000 14 H 3.274617 2.688516 1.838947 0.000000 15 H 3.899488 3.268762 4.988511 4.782675 0.000000 16 H 4.220466 2.962252 5.665530 4.853017 1.850410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734036 -1.462906 -0.138574 2 6 0 -1.440845 -0.375978 0.399990 3 6 0 -1.925209 0.699002 -0.297005 4 6 0 1.849834 -0.774686 0.127076 5 6 0 1.436567 0.466753 -0.382054 6 6 0 0.815281 1.463940 0.299204 7 1 0 -0.638597 -2.336033 0.480045 8 1 0 -1.431378 -0.284170 1.471111 9 1 0 1.404128 0.544247 -1.456490 10 1 0 0.761432 1.417827 1.367264 11 1 0 0.612372 2.409882 -0.162895 12 1 0 -0.509625 -1.576564 -1.176379 13 1 0 -2.417880 1.506591 0.211422 14 1 0 -1.913374 0.708478 -1.366619 15 1 0 1.740315 -1.086775 1.143681 16 1 0 2.383050 -1.400232 -0.562969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6605545 2.6381849 1.9092481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8141541006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.550990721 A.U. after 14 cycles Convg = 0.4649D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012497586 -0.014829959 0.013300933 2 6 -0.011087822 0.013988277 0.003861097 3 6 -0.006443047 -0.014138068 0.026703017 4 6 0.026184708 0.019004817 -0.040167830 5 6 0.006851906 -0.004650827 -0.008082649 6 6 -0.006389107 0.002632427 0.003288475 7 1 -0.001575463 0.003536826 0.003599997 8 1 0.011220492 -0.001988292 -0.003646998 9 1 -0.010609208 0.000242493 0.009133746 10 1 0.000065798 -0.002647467 -0.004188965 11 1 0.003336319 -0.000013505 -0.001468814 12 1 0.006327406 0.003709001 -0.007987659 13 1 -0.000137446 0.002053149 0.001374487 14 1 -0.000702766 0.002268077 -0.001476883 15 1 -0.011820940 -0.003108272 0.002908903 16 1 0.007276756 -0.006058675 0.002849141 ------------------------------------------------------------------- Cartesian Forces: Max 0.040167830 RMS 0.010690646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033828613 RMS 0.005226683 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 --- -0.01467 -0.00035 0.01111 0.01516 0.01643 Eigenvalues --- 0.02163 0.02270 0.02597 0.02710 0.02831 Eigenvalues --- 0.03005 0.03258 0.03444 0.04385 0.05781 Eigenvalues --- 0.06937 0.08663 0.09571 0.10426 0.10743 Eigenvalues --- 0.11555 0.12089 0.13560 0.13735 0.15583 Eigenvalues --- 0.15669 0.17324 0.21468 0.36030 0.36031 Eigenvalues --- 0.36032 0.36050 0.36055 0.36059 0.36059 Eigenvalues --- 0.36067 0.36368 0.36372 0.36452 0.38366 Eigenvalues --- 0.39910 0.402731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D34 D28 D22 1 0.54137 0.23005 0.21515 -0.19818 -0.19740 D39 D37 D25 D42 D6 1 -0.18686 -0.18129 -0.17284 -0.17057 0.16514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03396 -0.05374 -0.03673 -0.01467 2 R2 -0.64462 0.09459 -0.02261 -0.00035 3 R3 0.00221 0.00110 -0.00068 0.01111 4 R4 0.00247 -0.00313 -0.00528 0.01516 5 R5 -0.04251 0.03969 0.00001 0.01643 6 R6 0.00015 0.00061 -0.00122 0.02163 7 R7 0.64844 0.54137 0.00506 0.02270 8 R8 -0.00133 0.00139 -0.00655 0.02597 9 R9 -0.00065 -0.00323 0.00291 0.02710 10 R10 -0.03680 -0.04284 0.00797 0.02831 11 R11 -0.00059 -0.00066 -0.00486 0.03005 12 R12 -0.00126 0.00015 -0.00098 0.03258 13 R13 0.04274 0.05183 0.00059 0.03444 14 R14 -0.00006 -0.00040 0.00401 0.04385 15 R15 0.00225 -0.00042 -0.00417 0.05781 16 R16 0.00240 0.00019 -0.00800 0.06937 17 A1 0.09628 -0.03919 0.00346 0.08663 18 A2 0.00003 0.00589 -0.00088 0.09571 19 A3 -0.00319 0.05589 0.00513 0.10426 20 A4 -0.02884 -0.02363 0.00051 0.10743 21 A5 0.00771 -0.11290 -0.00083 0.11555 22 A6 -0.01637 0.00385 -0.00150 0.12089 23 A7 -0.00144 0.02633 -0.00233 0.13560 24 A8 0.00212 -0.00897 -0.00156 0.13735 25 A9 0.00139 -0.02069 0.00330 0.15583 26 A10 -0.07605 0.10855 0.00113 0.15669 27 A11 -0.01203 -0.04781 -0.00781 0.17324 28 A12 0.00563 0.03682 0.00871 0.21468 29 A13 0.03059 -0.02335 0.00085 0.36030 30 A14 -0.00134 -0.00671 -0.00016 0.36031 31 A15 0.01108 0.00384 0.00097 0.36032 32 A16 -0.07308 -0.14242 0.00073 0.36050 33 A17 -0.00151 -0.07442 -0.00208 0.36055 34 A18 0.03081 0.01742 -0.00032 0.36059 35 A19 -0.00012 0.01494 0.00034 0.36059 36 A20 -0.00760 0.00558 -0.00293 0.36067 37 A21 0.01122 0.00243 -0.00007 0.36368 38 A22 -0.02284 0.03399 0.00123 0.36372 39 A23 0.01103 -0.00959 0.00476 0.36452 40 A24 0.01393 -0.02041 -0.00194 0.38366 41 A25 0.09520 0.14796 0.00074 0.39910 42 A26 0.01277 0.01041 -0.00283 0.40273 43 A27 -0.03252 -0.04892 0.000001000.00000 44 A28 -0.00444 0.00831 0.000001000.00000 45 A29 0.00241 -0.03271 0.000001000.00000 46 A30 -0.01817 -0.00534 0.000001000.00000 47 D1 0.08108 -0.08865 0.000001000.00000 48 D2 0.06957 -0.06743 0.000001000.00000 49 D3 0.07277 -0.12926 0.000001000.00000 50 D4 0.06127 -0.10804 0.000001000.00000 51 D5 -0.01105 0.14392 0.000001000.00000 52 D6 -0.02255 0.16514 0.000001000.00000 53 D7 -0.01478 -0.11100 0.000001000.00000 54 D8 0.02461 -0.07375 0.000001000.00000 55 D9 0.06294 -0.03928 0.000001000.00000 56 D10 -0.08723 -0.10386 0.000001000.00000 57 D11 -0.04784 -0.06660 0.000001000.00000 58 D12 -0.00950 -0.03213 0.000001000.00000 59 D13 -0.04765 0.03379 0.000001000.00000 60 D14 -0.00826 0.07105 0.000001000.00000 61 D15 0.03008 0.10551 0.000001000.00000 62 D16 0.06982 -0.10516 0.000001000.00000 63 D17 0.03483 -0.12739 0.000001000.00000 64 D18 -0.01584 -0.05138 0.000001000.00000 65 D19 0.08140 -0.12505 0.000001000.00000 66 D20 0.04641 -0.14728 0.000001000.00000 67 D21 -0.00426 -0.07127 0.000001000.00000 68 D22 -0.00379 -0.19740 0.000001000.00000 69 D23 0.03799 -0.02491 0.000001000.00000 70 D24 0.08162 -0.09304 0.000001000.00000 71 D25 -0.10145 -0.17284 0.000001000.00000 72 D26 -0.05967 -0.00034 0.000001000.00000 73 D27 -0.01605 -0.06847 0.000001000.00000 74 D28 -0.05496 -0.19818 0.000001000.00000 75 D29 -0.01318 -0.02569 0.000001000.00000 76 D30 0.03045 -0.09382 0.000001000.00000 77 D31 -0.07540 -0.07221 0.000001000.00000 78 D32 -0.08798 -0.08712 0.000001000.00000 79 D33 0.00813 0.23005 0.000001000.00000 80 D34 -0.00446 0.21515 0.000001000.00000 81 D35 -0.03780 -0.06761 0.000001000.00000 82 D36 -0.05039 -0.08251 0.000001000.00000 83 D37 -0.08590 -0.18129 0.000001000.00000 84 D38 0.00288 -0.06710 0.000001000.00000 85 D39 -0.08093 -0.18686 0.000001000.00000 86 D40 -0.07369 -0.16500 0.000001000.00000 87 D41 0.01509 -0.05081 0.000001000.00000 88 D42 -0.06872 -0.17057 0.000001000.00000 RFO step: Lambda0=3.012178134D-02 Lambda=-2.60419611D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.12525165 RMS(Int)= 0.02462869 Iteration 2 RMS(Cart)= 0.02712867 RMS(Int)= 0.00495834 Iteration 3 RMS(Cart)= 0.00051285 RMS(Int)= 0.00494449 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00494449 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00494449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65306 0.00220 0.00000 -0.05728 -0.05838 2.59468 R2 6.31250 -0.00531 0.00000 0.02839 0.03051 6.34301 R3 2.03016 -0.00103 0.00000 -0.00386 -0.00386 2.02630 R4 2.01796 0.00162 0.00000 0.00405 0.00405 2.02201 R5 2.58830 0.00011 0.00000 0.03867 0.04279 2.63109 R6 2.03163 0.00099 0.00000 0.00538 0.00538 2.03701 R7 7.69992 -0.03383 0.00000 0.02962 0.02553 7.72545 R8 2.02952 -0.00202 0.00000 -0.00572 -0.00572 2.02380 R9 2.02148 0.00224 0.00000 0.00510 0.00510 2.02659 R10 2.65315 0.00240 0.00000 -0.03753 -0.03281 2.62034 R11 2.02022 0.00010 0.00000 0.00225 0.00225 2.02247 R12 2.02808 -0.00032 0.00000 -0.00172 -0.00172 2.02637 R13 2.56648 0.00316 0.00000 0.06636 0.06549 2.63196 R14 2.03659 -0.00021 0.00000 -0.00196 -0.00196 2.03462 R15 2.02278 0.00274 0.00000 0.00842 0.00842 2.03120 R16 2.02608 -0.00094 0.00000 -0.00266 -0.00266 2.02341 A1 1.05283 -0.00018 0.00000 -0.05060 -0.04601 1.00682 A2 2.04098 0.00222 0.00000 0.02915 0.02156 2.06253 A3 2.16641 -0.00271 0.00000 0.05196 0.03441 2.20081 A4 2.20861 0.00018 0.00000 -0.00087 -0.00765 2.20095 A5 1.69426 0.00202 0.00000 -0.14159 -0.13201 1.56226 A6 2.04255 -0.00048 0.00000 -0.00747 -0.02295 2.01960 A7 2.20242 0.00449 0.00000 0.05676 0.06063 2.26305 A8 2.03071 -0.00377 0.00000 -0.03429 -0.03756 1.99316 A9 2.02984 -0.00025 0.00000 -0.02323 -0.02367 2.00617 A10 0.84403 -0.00842 0.00000 0.07713 0.08142 0.92544 A11 2.10772 0.00633 0.00000 -0.02411 -0.02675 2.08097 A12 2.10815 -0.00330 0.00000 0.03465 0.03441 2.14256 A13 2.27536 0.00456 0.00000 0.01314 0.01789 2.29325 A14 1.66797 0.00067 0.00000 -0.01014 -0.01646 1.65151 A15 2.06210 -0.00272 0.00000 -0.01684 -0.01616 2.04594 A16 0.88891 0.00579 0.00000 -0.10160 -0.09033 0.79859 A17 1.68066 0.00041 0.00000 -0.09502 -0.09130 1.58936 A18 2.21956 0.00020 0.00000 0.02927 0.02723 2.24679 A19 2.18074 -0.00102 0.00000 0.00891 -0.00861 2.17212 A20 2.01360 0.00175 0.00000 0.03402 0.02715 2.04075 A21 2.08537 -0.00134 0.00000 -0.02127 -0.02916 2.05622 A22 2.21678 0.00121 0.00000 0.03053 0.03345 2.25023 A23 2.01969 -0.00412 0.00000 -0.02636 -0.02765 1.99204 A24 2.01920 0.00332 0.00000 0.00628 0.00375 2.02295 A25 1.05077 -0.01217 0.00000 0.03512 0.03770 1.08847 A26 1.64054 -0.00040 0.00000 0.01132 0.01306 1.65360 A27 2.25078 0.00645 0.00000 0.01130 0.00697 2.25775 A28 2.08507 -0.00113 0.00000 0.01405 0.01293 2.09799 A29 2.11552 0.00602 0.00000 0.00651 0.00578 2.12130 A30 2.04715 -0.00301 0.00000 -0.03295 -0.03250 2.01465 D1 1.33382 0.00128 0.00000 -0.19365 -0.18644 1.14738 D2 -1.58402 -0.00109 0.00000 -0.18537 -0.17844 -1.76245 D3 -2.87888 0.00062 0.00000 -0.21907 -0.21691 -3.09580 D4 0.48647 -0.00175 0.00000 -0.21079 -0.20892 0.27756 D5 -0.02032 -0.00342 0.00000 0.08593 0.09037 0.07006 D6 -2.93815 -0.00579 0.00000 0.09421 0.09837 -2.83978 D7 -2.98851 0.00221 0.00000 -0.16121 -0.16446 3.13021 D8 1.16738 -0.00004 0.00000 -0.16109 -0.16232 1.00506 D9 -1.10789 -0.00009 0.00000 -0.13303 -0.13348 -1.24136 D10 1.49519 -0.00052 0.00000 -0.16799 -0.16803 1.32716 D11 -0.63210 -0.00277 0.00000 -0.16787 -0.16589 -0.79799 D12 -2.90737 -0.00282 0.00000 -0.13982 -0.13704 -3.04441 D13 -0.79905 -0.00218 0.00000 -0.00062 -0.00416 -0.80321 D14 -2.92634 -0.00443 0.00000 -0.00049 -0.00202 -2.92836 D15 1.08158 -0.00447 0.00000 0.02756 0.02682 1.10840 D16 -1.02288 0.00368 0.00000 -0.07126 -0.06361 -1.08650 D17 -3.09362 0.00349 0.00000 -0.12046 -0.11892 3.07065 D18 0.15958 0.00029 0.00000 -0.05226 -0.04832 0.11126 D19 1.89505 0.00566 0.00000 -0.08079 -0.07312 1.82193 D20 -0.17569 0.00547 0.00000 -0.13000 -0.12842 -0.30411 D21 3.07751 0.00227 0.00000 -0.06179 -0.05783 3.01968 D22 -2.90340 0.00131 0.00000 -0.31642 -0.32003 3.05975 D23 -0.62142 -0.00372 0.00000 -0.15488 -0.14958 -0.77100 D24 1.73185 -0.00514 0.00000 -0.27325 -0.27207 1.45978 D25 -1.18964 0.00127 0.00000 -0.30700 -0.31121 -1.50085 D26 1.09234 -0.00376 0.00000 -0.14546 -0.14076 0.95158 D27 -2.83757 -0.00518 0.00000 -0.26383 -0.26325 -3.10082 D28 1.16360 0.00216 0.00000 -0.33483 -0.34167 0.82193 D29 -2.83761 -0.00287 0.00000 -0.17329 -0.17122 -3.00882 D30 -0.48433 -0.00429 0.00000 -0.29166 -0.29371 -0.77804 D31 1.14198 0.00261 0.00000 -0.09352 -0.09669 1.04529 D32 -1.73720 0.00031 0.00000 -0.14237 -0.14585 -1.88304 D33 -0.02274 -0.00572 0.00000 0.19132 0.18757 0.16483 D34 -2.90192 -0.00802 0.00000 0.14247 0.13842 -2.76351 D35 -3.07392 0.00228 0.00000 -0.08850 -0.08692 3.12235 D36 0.33008 -0.00002 0.00000 -0.13735 -0.13607 0.19401 D37 -1.13650 0.00783 0.00000 -0.12744 -0.13348 -1.26998 D38 0.20092 -0.00062 0.00000 -0.09706 -0.09815 0.10276 D39 3.05199 0.00639 0.00000 -0.15205 -0.15476 2.89723 D40 1.74275 0.00917 0.00000 -0.08283 -0.08754 1.65521 D41 3.08016 0.00072 0.00000 -0.05245 -0.05221 3.02795 D42 -0.35195 0.00773 0.00000 -0.10744 -0.10882 -0.46077 Item Value Threshold Converged? Maximum Force 0.033829 0.000450 NO RMS Force 0.005227 0.000300 NO Maximum Displacement 0.646142 0.001800 NO RMS Displacement 0.138615 0.001200 NO Predicted change in Energy= 3.697975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711157 0.134976 0.232891 2 6 0 1.198568 -0.416062 -0.915527 3 6 0 0.458957 0.179588 -1.933717 4 6 0 -0.612615 -0.183425 1.994743 5 6 0 -1.177512 0.437830 0.891267 6 6 0 -1.590351 -0.124997 -0.313977 7 1 0 2.296073 -0.491154 0.877559 8 1 0 1.206670 -1.493868 -0.930274 9 1 0 -1.117353 1.512618 0.912353 10 1 0 -1.574863 -1.191596 -0.446122 11 1 0 -2.209384 0.414517 -1.001156 12 1 0 1.567111 1.140794 0.568273 13 1 0 0.195701 -0.398604 -2.795875 14 1 0 0.275299 1.235313 -1.976238 15 1 0 -0.279164 -1.200243 2.012414 16 1 0 -0.348336 0.444240 2.823015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373046 0.000000 3 C 2.502835 1.392313 0.000000 4 C 2.933500 3.435721 4.088135 0.000000 5 C 2.978185 3.104737 3.274943 1.386624 0.000000 6 C 3.356576 2.867865 2.629827 2.507901 1.392775 7 H 1.072269 2.103642 3.424640 3.131017 3.595690 8 H 2.064121 1.077937 2.089600 3.685483 3.568444 9 H 3.218700 3.524833 3.515940 2.074341 1.076677 10 H 3.608154 2.917827 2.868712 2.810721 2.145116 11 H 4.119667 3.508751 2.836354 3.447117 2.155590 12 H 1.070001 2.182038 2.900324 2.922256 2.851568 13 H 3.428519 2.131140 1.070947 4.863096 4.022481 14 H 2.855289 2.169002 1.072423 4.309281 3.311981 15 H 2.985111 3.372161 4.245080 1.070243 2.178826 16 H 3.323537 4.136391 4.832004 1.072306 2.102195 6 7 8 9 10 6 C 0.000000 7 H 4.081435 0.000000 8 H 3.174422 2.336770 0.000000 9 H 2.099856 3.958255 4.223188 0.000000 10 H 1.074865 4.150529 2.839489 3.060644 0.000000 11 H 1.070744 4.964770 3.913615 2.461681 1.813912 12 H 3.514279 1.813918 3.052378 2.731848 4.042406 13 H 3.069961 4.232522 2.387913 4.373539 3.047142 14 H 2.845031 3.899790 3.067559 3.218748 3.413831 15 H 2.878795 2.902163 3.309582 3.045046 2.779084 16 H 3.421600 3.413599 4.501276 2.320225 3.855850 11 12 13 14 15 11 H 0.000000 12 H 4.153613 0.000000 13 H 3.109118 3.945632 0.000000 14 H 2.792515 2.855215 1.829707 0.000000 15 H 3.926169 3.312813 4.897731 4.706241 0.000000 16 H 4.253077 3.039405 5.707740 4.903830 1.834716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793289 -1.522769 -0.241323 2 6 0 -1.452938 -0.467639 0.339038 3 6 0 -1.830173 0.754966 -0.210020 4 6 0 1.974856 -0.673733 0.229776 5 6 0 1.427973 0.457729 -0.356261 6 6 0 0.663813 1.464195 0.229322 7 1 0 -0.631748 -2.404361 0.347287 8 1 0 -1.511814 -0.520752 1.414056 9 1 0 1.452350 0.451539 -1.432644 10 1 0 0.505513 1.473815 1.292423 11 1 0 0.484034 2.393765 -0.270749 12 1 0 -0.397423 -1.549033 -1.235054 13 1 0 -2.402252 1.439901 0.382024 14 1 0 -1.717090 0.982853 -1.251832 15 1 0 1.756289 -1.006923 1.223070 16 1 0 2.520688 -1.337296 -0.411778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127756 2.6598595 1.8929381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6008305725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.550117605 A.U. after 16 cycles Convg = 0.1496D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013339104 -0.013142547 -0.003596032 2 6 0.008818292 0.002380540 0.023246402 3 6 -0.033407197 -0.000157752 0.036020035 4 6 0.015280015 0.022514354 -0.046964451 5 6 0.014566407 -0.006279070 0.016524910 6 6 0.017645909 -0.007704486 -0.021316989 7 1 -0.000240644 0.000682988 0.002049541 8 1 0.012499165 -0.000036539 -0.009055745 9 1 -0.015776441 0.001652924 0.005035224 10 1 -0.004026633 0.001091008 0.002810276 11 1 -0.000192979 0.002595952 0.001967197 12 1 0.006515813 0.004780398 -0.010837975 13 1 -0.003725542 0.000232731 0.000254113 14 1 0.007942432 0.000449601 -0.001781424 15 1 -0.014269557 -0.005335430 0.002732099 16 1 0.001710063 -0.003724670 0.002912817 ------------------------------------------------------------------- Cartesian Forces: Max 0.046964451 RMS 0.013525238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035790649 RMS 0.006648236 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 --- -0.03150 -0.00277 0.01071 0.01590 0.01653 Eigenvalues --- 0.02169 0.02292 0.02453 0.02660 0.02904 Eigenvalues --- 0.03007 0.03267 0.03565 0.04559 0.06218 Eigenvalues --- 0.06672 0.08486 0.09300 0.10323 0.10768 Eigenvalues --- 0.11752 0.12448 0.13612 0.14420 0.15700 Eigenvalues --- 0.15756 0.18305 0.21537 0.36030 0.36031 Eigenvalues --- 0.36033 0.36050 0.36056 0.36059 0.36059 Eigenvalues --- 0.36069 0.36368 0.36372 0.36437 0.38567 Eigenvalues --- 0.39898 0.403671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D28 D39 R7 D42 1 0.28298 0.25139 0.23867 -0.21877 0.21503 D25 D37 D3 A10 D40 1 0.21204 0.20239 0.18470 -0.18143 0.17876 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04277 0.07912 -0.00387 -0.03150 2 R2 -0.64888 -0.02294 -0.03452 -0.00277 3 R3 0.00240 -0.00180 -0.00105 0.01071 4 R4 0.00230 0.00129 -0.00178 0.01590 5 R5 -0.03755 -0.06343 0.00010 0.01653 6 R6 -0.00009 -0.00184 0.00377 0.02169 7 R7 0.64942 -0.21877 -0.00016 0.02292 8 R8 -0.00108 -0.00210 0.00727 0.02453 9 R9 -0.00087 0.00383 -0.00024 0.02660 10 R10 -0.04390 0.05755 0.00408 0.02904 11 R11 -0.00069 -0.00194 -0.00272 0.03007 12 R12 -0.00119 -0.00085 0.00037 0.03267 13 R13 0.03765 -0.07509 -0.00059 0.03565 14 R14 0.00002 -0.00094 -0.00040 0.04559 15 R15 0.00189 0.00284 0.00404 0.06218 16 R16 0.00253 -0.00066 0.01620 0.06672 17 A1 0.09735 0.09653 -0.00128 0.08486 18 A2 0.00727 -0.00052 0.00318 0.09300 19 A3 0.00806 -0.01019 0.00010 0.10323 20 A4 -0.02474 0.00098 -0.00029 0.10768 21 A5 -0.00083 0.09130 0.00382 0.11752 22 A6 -0.01346 0.01654 -0.00203 0.12448 23 A7 -0.01958 -0.00335 0.00011 0.13612 24 A8 0.01240 -0.00713 0.00111 0.14420 25 A9 0.00910 0.01573 -0.00007 0.15700 26 A10 -0.07694 -0.18143 0.00183 0.15756 27 A11 -0.01029 0.05668 0.03762 0.18305 28 A12 0.00491 -0.03085 -0.00418 0.21537 29 A13 0.02548 0.02162 -0.00052 0.36030 30 A14 0.00235 0.01768 0.00040 0.36031 31 A15 0.01341 -0.00218 0.00131 0.36033 32 A16 -0.07171 0.16440 -0.00014 0.36050 33 A17 0.01319 0.04150 0.00074 0.36056 34 A18 0.02706 -0.04194 0.00073 0.36059 35 A19 -0.01085 0.03547 -0.00021 0.36059 36 A20 -0.00627 -0.01064 0.00142 0.36069 37 A21 0.01189 0.01544 0.00093 0.36368 38 A22 -0.00997 -0.01986 0.00012 0.36372 39 A23 0.00613 -0.00571 -0.00055 0.36437 40 A24 0.00539 0.02159 -0.00028 0.38567 41 A25 0.09518 -0.17237 0.00141 0.39898 42 A26 0.01095 -0.02395 -0.02883 0.40367 43 A27 -0.03241 0.03610 0.000001000.00000 44 A28 -0.00247 0.00610 0.000001000.00000 45 A29 -0.00378 0.04376 0.000001000.00000 46 A30 -0.01708 0.00626 0.000001000.00000 47 D1 0.08576 0.15627 0.000001000.00000 48 D2 0.07338 0.12549 0.000001000.00000 49 D3 0.07975 0.18470 0.000001000.00000 50 D4 0.06736 0.15392 0.000001000.00000 51 D5 -0.01762 -0.11962 0.000001000.00000 52 D6 -0.03000 -0.15040 0.000001000.00000 53 D7 0.00801 0.16043 0.000001000.00000 54 D8 0.03860 0.10085 0.000001000.00000 55 D9 0.07676 0.09064 0.000001000.00000 56 D10 -0.07184 0.10368 0.000001000.00000 57 D11 -0.04125 0.04410 0.000001000.00000 58 D12 -0.00309 0.03389 0.000001000.00000 59 D13 -0.04236 0.00339 0.000001000.00000 60 D14 -0.01177 -0.05619 0.000001000.00000 61 D15 0.02639 -0.06640 0.000001000.00000 62 D16 0.06198 0.10870 0.000001000.00000 63 D17 0.03890 0.14661 0.000001000.00000 64 D18 -0.01531 -0.00924 0.000001000.00000 65 D19 0.07476 0.13718 0.000001000.00000 66 D20 0.05168 0.17509 0.000001000.00000 67 D21 -0.00253 0.01923 0.000001000.00000 68 D22 -0.00304 0.28298 0.000001000.00000 69 D23 0.04009 0.09503 0.000001000.00000 70 D24 0.08821 0.13284 0.000001000.00000 71 D25 -0.09391 0.21204 0.000001000.00000 72 D26 -0.05079 0.02409 0.000001000.00000 73 D27 -0.00267 0.06189 0.000001000.00000 74 D28 -0.04522 0.25139 0.000001000.00000 75 D29 -0.00210 0.06343 0.000001000.00000 76 D30 0.04602 0.10124 0.000001000.00000 77 D31 -0.07210 0.13168 0.000001000.00000 78 D32 -0.08216 0.15213 0.000001000.00000 79 D33 0.00058 -0.17306 0.000001000.00000 80 D34 -0.00948 -0.15261 0.000001000.00000 81 D35 -0.03202 0.08865 0.000001000.00000 82 D36 -0.04208 0.10911 0.000001000.00000 83 D37 -0.07522 0.20239 0.000001000.00000 84 D38 0.00743 0.04617 0.000001000.00000 85 D39 -0.07542 0.23867 0.000001000.00000 86 D40 -0.06498 0.17876 0.000001000.00000 87 D41 0.01767 0.02254 0.000001000.00000 88 D42 -0.06518 0.21503 0.000001000.00000 RFO step: Lambda0=4.678965499D-04 Lambda=-4.24659537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.03955187 RMS(Int)= 0.00888876 Iteration 2 RMS(Cart)= 0.01396667 RMS(Int)= 0.00020024 Iteration 3 RMS(Cart)= 0.00003173 RMS(Int)= 0.00019918 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59468 -0.01464 0.00000 -0.00883 -0.00899 2.58569 R2 6.34301 -0.00589 0.00000 -0.05548 -0.05526 6.28775 R3 2.02630 0.00070 0.00000 -0.00024 -0.00024 2.02605 R4 2.02201 0.00022 0.00000 0.00191 0.00191 2.02391 R5 2.63109 0.01253 0.00000 0.00546 0.00522 2.63631 R6 2.03701 0.00025 0.00000 0.00103 0.00103 2.03803 R7 7.72545 -0.03579 0.00000 -0.28599 -0.28591 7.43954 R8 2.02380 0.00059 0.00000 -0.00026 -0.00026 2.02354 R9 2.02659 -0.00085 0.00000 0.00064 0.00064 2.02723 R10 2.62034 -0.01240 0.00000 -0.00580 -0.00602 2.61432 R11 2.02247 0.00067 0.00000 0.00188 0.00188 2.02434 R12 2.02637 0.00049 0.00000 0.00014 0.00014 2.02650 R13 2.63196 0.01287 0.00000 0.00745 0.00731 2.63927 R14 2.03462 0.00087 0.00000 0.00054 0.00054 2.03516 R15 2.03120 -0.00149 0.00000 -0.00070 -0.00070 2.03050 R16 2.02341 0.00016 0.00000 0.00008 0.00008 2.02349 A1 1.00682 -0.01231 0.00000 -0.02799 -0.02772 0.97910 A2 2.06253 0.00746 0.00000 0.00849 0.00884 2.07137 A3 2.20081 -0.00700 0.00000 -0.01199 -0.01201 2.18880 A4 2.20095 0.00752 0.00000 0.02754 0.02740 2.22835 A5 1.56226 0.00311 0.00000 0.01249 0.01202 1.57428 A6 2.01960 -0.00044 0.00000 0.00394 0.00341 2.02301 A7 2.26305 -0.00663 0.00000 -0.01251 -0.01265 2.25041 A8 1.99316 0.00599 0.00000 0.00757 0.00763 2.00078 A9 2.00617 0.00095 0.00000 0.00314 0.00315 2.00932 A10 0.92544 0.01233 0.00000 0.01855 0.01802 0.94346 A11 2.08097 -0.00438 0.00000 -0.00018 -0.00008 2.08089 A12 2.14256 0.00069 0.00000 -0.00228 -0.00246 2.14011 A13 2.29325 -0.00456 0.00000 0.00292 0.00292 2.29617 A14 1.65151 -0.00156 0.00000 -0.00134 -0.00102 1.65049 A15 2.04594 0.00246 0.00000 -0.00145 -0.00161 2.04433 A16 0.79859 -0.00900 0.00000 0.00154 0.00125 0.79984 A17 1.58936 0.00375 0.00000 0.01418 0.01428 1.60364 A18 2.24679 0.00719 0.00000 0.01557 0.01554 2.26233 A19 2.17212 -0.00555 0.00000 -0.00625 -0.00687 2.16526 A20 2.04075 0.00915 0.00000 0.01472 0.01466 2.05541 A21 2.05622 -0.00277 0.00000 -0.00004 -0.00065 2.05557 A22 2.25023 -0.00403 0.00000 -0.01315 -0.01344 2.23679 A23 1.99204 0.00474 0.00000 0.00807 0.00822 2.00026 A24 2.02295 -0.00026 0.00000 0.00429 0.00441 2.02736 A25 1.08847 0.00726 0.00000 -0.02234 -0.02237 1.06611 A26 1.65360 0.00026 0.00000 0.00661 0.00654 1.66015 A27 2.25775 -0.00292 0.00000 0.02070 0.02051 2.27826 A28 2.09799 0.00049 0.00000 -0.00191 -0.00193 2.09607 A29 2.12130 -0.00387 0.00000 -0.00072 -0.00039 2.12091 A30 2.01465 0.00169 0.00000 -0.00041 -0.00072 2.01393 D1 1.14738 -0.00657 0.00000 -0.05817 -0.05843 1.08895 D2 -1.76245 -0.00871 0.00000 -0.04912 -0.04927 -1.81173 D3 -3.09580 -0.00413 0.00000 -0.03624 -0.03639 -3.13219 D4 0.27756 -0.00628 0.00000 -0.02719 -0.02724 0.25032 D5 0.07006 -0.00513 0.00000 -0.05957 -0.05968 0.01038 D6 -2.83978 -0.00727 0.00000 -0.05051 -0.05053 -2.89030 D7 3.13021 0.00033 0.00000 -0.01562 -0.01562 3.11459 D8 1.00506 0.00155 0.00000 -0.01476 -0.01477 0.99029 D9 -1.24136 0.00095 0.00000 -0.03734 -0.03761 -1.27897 D10 1.32716 0.00140 0.00000 0.00305 0.00338 1.33054 D11 -0.79799 0.00263 0.00000 0.00392 0.00423 -0.79376 D12 -3.04441 0.00203 0.00000 -0.01867 -0.01860 -3.06301 D13 -0.80321 -0.00404 0.00000 -0.02513 -0.02512 -0.82834 D14 -2.92836 -0.00281 0.00000 -0.02426 -0.02428 -2.95264 D15 1.10840 -0.00341 0.00000 -0.04685 -0.04711 1.06129 D16 -1.08650 -0.00411 0.00000 0.01466 0.01470 -1.07180 D17 3.07065 -0.00306 0.00000 0.00732 0.00742 3.07807 D18 0.11126 0.00483 0.00000 0.03322 0.03307 0.14433 D19 1.82193 -0.00142 0.00000 0.00601 0.00598 1.82790 D20 -0.30411 -0.00037 0.00000 -0.00133 -0.00130 -0.30541 D21 3.01968 0.00753 0.00000 0.02457 0.02435 3.04403 D22 3.05975 -0.00048 0.00000 -0.02761 -0.02752 3.03223 D23 -0.77100 -0.00582 0.00000 -0.06210 -0.06207 -0.83307 D24 1.45978 -0.00129 0.00000 -0.03750 -0.03725 1.42253 D25 -1.50085 0.00549 0.00000 -0.01531 -0.01541 -1.51626 D26 0.95158 0.00016 0.00000 -0.04980 -0.04995 0.90162 D27 -3.10082 0.00469 0.00000 -0.02519 -0.02514 -3.12596 D28 0.82193 0.00324 0.00000 -0.01666 -0.01661 0.80532 D29 -3.00882 -0.00209 0.00000 -0.05115 -0.05116 -3.05998 D30 -0.77804 0.00244 0.00000 -0.02655 -0.02635 -0.80438 D31 1.04529 -0.00498 0.00000 -0.02540 -0.02566 1.01963 D32 -1.88304 -0.00770 0.00000 -0.02172 -0.02188 -1.90492 D33 0.16483 -0.00812 0.00000 -0.07058 -0.07059 0.09424 D34 -2.76351 -0.01084 0.00000 -0.06689 -0.06681 -2.83031 D35 3.12235 -0.00292 0.00000 -0.01584 -0.01601 3.10634 D36 0.19401 -0.00564 0.00000 -0.01215 -0.01223 0.18178 D37 -1.26998 -0.00278 0.00000 0.02542 0.02547 -1.24451 D38 0.10276 0.00233 0.00000 0.01982 0.01978 0.12255 D39 2.89723 -0.00312 0.00000 0.00939 0.00945 2.90668 D40 1.65521 0.00048 0.00000 0.02201 0.02198 1.67719 D41 3.02795 0.00558 0.00000 0.01642 0.01630 3.04424 D42 -0.46077 0.00014 0.00000 0.00599 0.00596 -0.45481 Item Value Threshold Converged? Maximum Force 0.035791 0.000450 NO RMS Force 0.006648 0.000300 NO Maximum Displacement 0.141803 0.001800 NO RMS Displacement 0.051914 0.001200 NO Predicted change in Energy=-1.609905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698237 0.139947 0.264334 2 6 0 1.179998 -0.422769 -0.870124 3 6 0 0.397865 0.167508 -1.863136 4 6 0 -0.570269 -0.184828 1.936503 5 6 0 -1.145993 0.448726 0.849743 6 6 0 -1.560227 -0.116099 -0.358559 7 1 0 2.290536 -0.470407 0.917125 8 1 0 1.211046 -1.500582 -0.891929 9 1 0 -1.093174 1.524025 0.877784 10 1 0 -1.549903 -1.182939 -0.486188 11 1 0 -2.182108 0.422315 -1.044092 12 1 0 1.563759 1.157752 0.569373 13 1 0 0.122183 -0.408327 -2.722813 14 1 0 0.211526 1.223277 -1.901199 15 1 0 -0.289128 -1.218441 1.948737 16 1 0 -0.284388 0.420771 2.774071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368289 0.000000 3 C 2.493563 1.395074 0.000000 4 C 2.836855 3.316203 3.936836 0.000000 5 C 2.920222 3.021206 3.134054 1.383436 0.000000 6 C 3.327333 2.804386 2.485621 2.500410 1.396643 7 H 1.072140 2.104714 3.423300 3.050392 3.557960 8 H 2.065341 1.078481 2.094524 3.592258 3.519781 9 H 3.175527 3.465905 3.402349 2.077136 1.076960 10 H 3.586604 2.859655 2.741076 2.797381 2.147134 11 H 4.104728 3.471051 2.718827 3.442470 2.158899 12 H 1.071010 2.171974 2.873497 2.868037 2.814975 13 H 3.421637 2.133457 1.070809 4.715789 3.886640 14 H 2.841382 2.170374 1.072763 4.161961 3.163933 15 H 2.938035 3.276798 4.113780 1.071236 2.172890 16 H 3.210676 4.016981 4.693963 1.072380 2.108597 6 7 8 9 10 6 C 0.000000 7 H 4.072012 0.000000 8 H 3.143443 2.345045 0.000000 9 H 2.106345 3.927951 4.193991 0.000000 10 H 1.074496 4.150417 2.808623 3.065399 0.000000 11 H 1.070785 4.964662 3.903099 2.468430 1.813224 12 H 3.499006 1.816601 3.053940 2.699734 4.035831 13 H 2.916436 4.237305 2.393905 4.263259 2.897998 14 H 2.704214 3.890218 3.071982 3.084710 3.300722 15 H 2.855603 2.877229 3.224827 3.051975 2.742202 16 H 3.424816 3.297375 4.400850 2.338206 3.847428 11 12 13 14 15 11 H 0.000000 12 H 4.144352 0.000000 13 H 2.969483 3.920361 0.000000 14 H 2.665644 2.817189 1.828979 0.000000 15 H 3.902881 3.313930 4.759080 4.586355 0.000000 16 H 4.263767 2.969761 5.573907 4.769496 1.835270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748079 -1.533751 -0.251033 2 6 0 -1.404468 -0.487155 0.337190 3 6 0 -1.740731 0.753262 -0.205511 4 6 0 1.905803 -0.661267 0.242349 5 6 0 1.376459 0.466870 -0.358481 6 6 0 0.599921 1.470960 0.224102 7 1 0 -0.582081 -2.424492 0.322124 8 1 0 -1.489720 -0.555872 1.410098 9 1 0 1.418585 0.463417 -1.434612 10 1 0 0.440519 1.480622 1.286665 11 1 0 0.420803 2.400955 -0.275506 12 1 0 -0.374626 -1.546709 -1.254740 13 1 0 -2.312146 1.443083 0.381228 14 1 0 -1.616373 0.982034 -1.246193 15 1 0 1.706959 -0.951404 1.254193 16 1 0 2.454656 -1.345145 -0.374958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5739855 2.8665697 1.9900755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2346003131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566459761 A.U. after 13 cycles Convg = 0.1781D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012879927 -0.012307850 -0.005841742 2 6 0.014304549 0.001485870 0.023206841 3 6 -0.039875252 0.000196071 0.037714520 4 6 0.009640287 0.021656982 -0.046059495 5 6 0.013501046 -0.007395687 0.022272344 6 6 0.024186896 -0.006747462 -0.027241346 7 1 -0.000019619 0.000670243 0.001789091 8 1 0.010895602 0.000743660 -0.008427539 9 1 -0.014069939 0.001034188 0.004462946 10 1 -0.005344409 0.000700601 0.003678966 11 1 -0.002031136 0.002199497 0.002880548 12 1 0.006165936 0.003245506 -0.009738189 13 1 -0.002800778 0.000415119 -0.000403038 14 1 0.009352933 0.000479266 -0.002835975 15 1 -0.012417167 -0.003250248 0.002425527 16 1 0.001390979 -0.003125755 0.002116541 ------------------------------------------------------------------- Cartesian Forces: Max 0.046059495 RMS 0.014292563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034736617 RMS 0.007186705 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03964 0.00261 0.01051 0.01627 0.01828 Eigenvalues --- 0.02150 0.02365 0.02416 0.02691 0.02926 Eigenvalues --- 0.02990 0.03184 0.03460 0.04550 0.06312 Eigenvalues --- 0.06510 0.08547 0.09268 0.10269 0.10919 Eigenvalues --- 0.11806 0.12473 0.13624 0.14334 0.15669 Eigenvalues --- 0.15737 0.17819 0.21567 0.36030 0.36031 Eigenvalues --- 0.36034 0.36049 0.36056 0.36059 0.36059 Eigenvalues --- 0.36068 0.36279 0.36369 0.36373 0.38476 Eigenvalues --- 0.39889 0.401641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D28 D1 D3 D25 1 0.28605 0.24109 0.23631 0.22196 0.21210 D42 R7 D39 A10 D20 1 0.20986 0.20895 0.20342 -0.19949 0.18242 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04245 0.08227 -0.03301 -0.03964 2 R2 -0.64421 0.07012 -0.03292 0.00261 3 R3 0.00228 -0.00113 0.00087 0.01051 4 R4 0.00207 0.00058 -0.00244 0.01627 5 R5 -0.03588 -0.06974 -0.01108 0.01828 6 R6 -0.00011 -0.00155 -0.00069 0.02150 7 R7 0.65721 0.20895 -0.00557 0.02365 8 R8 -0.00116 -0.00215 0.00420 0.02416 9 R9 -0.00098 0.00303 0.00581 0.02691 10 R10 -0.04361 0.06424 0.00596 0.02926 11 R11 -0.00087 -0.00202 0.00702 0.02990 12 R12 -0.00127 -0.00020 -0.00238 0.03184 13 R13 0.03620 -0.08156 0.00107 0.03460 14 R14 0.00000 -0.00027 -0.00161 0.04550 15 R15 0.00183 0.00244 -0.00155 0.06312 16 R16 0.00238 -0.00154 0.01171 0.06510 17 A1 0.09344 0.13035 -0.00085 0.08547 18 A2 0.00667 -0.01182 0.00185 0.09268 19 A3 0.00702 0.00307 0.00007 0.10269 20 A4 -0.02496 -0.04373 0.00004 0.10919 21 A5 -0.00076 0.06188 0.00324 0.11806 22 A6 -0.01362 0.00894 0.00149 0.12473 23 A7 -0.01739 0.00862 0.00003 0.13624 24 A8 0.01143 -0.01169 0.00091 0.14334 25 A9 0.00770 0.01414 -0.00018 0.15669 26 A10 -0.07573 -0.19949 0.00195 0.15737 27 A11 -0.01000 0.06096 0.03258 0.17819 28 A12 0.00530 -0.02688 -0.00155 0.21567 29 A13 0.02470 0.01296 -0.00037 0.36030 30 A14 0.00051 0.01275 0.00015 0.36031 31 A15 0.01418 0.00027 -0.00071 0.36034 32 A16 -0.07154 0.14981 -0.00024 0.36049 33 A17 0.00987 0.02491 0.00093 0.36056 34 A18 0.02549 -0.05799 0.00037 0.36059 35 A19 -0.00906 0.03691 0.00032 0.36059 36 A20 -0.00664 -0.02857 0.00152 0.36068 37 A21 0.01137 0.01056 -0.00030 0.36279 38 A22 -0.00497 -0.00944 0.00062 0.36369 39 A23 0.00317 -0.00970 -0.00007 0.36373 40 A24 0.00321 0.02037 -0.00134 0.38476 41 A25 0.09181 -0.13548 0.00324 0.39889 42 A26 0.01080 -0.03605 -0.02869 0.40164 43 A27 -0.03155 0.00114 0.000001000.00000 44 A28 -0.00264 0.00812 0.000001000.00000 45 A29 -0.00344 0.04958 0.000001000.00000 46 A30 -0.01675 0.00634 0.000001000.00000 47 D1 0.08587 0.23631 0.000001000.00000 48 D2 0.07510 0.17689 0.000001000.00000 49 D3 0.07635 0.22196 0.000001000.00000 50 D4 0.06558 0.16254 0.000001000.00000 51 D5 -0.01387 -0.01609 0.000001000.00000 52 D6 -0.02463 -0.07551 0.000001000.00000 53 D7 0.00967 0.17245 0.000001000.00000 54 D8 0.04084 0.10957 0.000001000.00000 55 D9 0.08041 0.14171 0.000001000.00000 56 D10 -0.07266 0.08183 0.000001000.00000 57 D11 -0.04150 0.01895 0.000001000.00000 58 D12 -0.00192 0.05109 0.000001000.00000 59 D13 -0.04039 0.03474 0.000001000.00000 60 D14 -0.00922 -0.02813 0.000001000.00000 61 D15 0.03035 0.00401 0.000001000.00000 62 D16 0.06145 0.07043 0.000001000.00000 63 D17 0.04094 0.12571 0.000001000.00000 64 D18 -0.01512 -0.07225 0.000001000.00000 65 D19 0.07267 0.12714 0.000001000.00000 66 D20 0.05216 0.18242 0.000001000.00000 67 D21 -0.00391 -0.01554 0.000001000.00000 68 D22 -0.00374 0.28605 0.000001000.00000 69 D23 0.04145 0.15758 0.000001000.00000 70 D24 0.08744 0.15888 0.000001000.00000 71 D25 -0.09185 0.21210 0.000001000.00000 72 D26 -0.04666 0.08362 0.000001000.00000 73 D27 -0.00067 0.08492 0.000001000.00000 74 D28 -0.04492 0.24109 0.000001000.00000 75 D29 0.00026 0.11262 0.000001000.00000 76 D30 0.04626 0.11392 0.000001000.00000 77 D31 -0.07179 0.17124 0.000001000.00000 78 D32 -0.08036 0.16170 0.000001000.00000 79 D33 0.00468 -0.05390 0.000001000.00000 80 D34 -0.00389 -0.06344 0.000001000.00000 81 D35 -0.03467 0.12184 0.000001000.00000 82 D36 -0.04324 0.11230 0.000001000.00000 83 D37 -0.07486 0.14046 0.000001000.00000 84 D38 0.00627 -0.00916 0.000001000.00000 85 D39 -0.07245 0.20342 0.000001000.00000 86 D40 -0.06620 0.14690 0.000001000.00000 87 D41 0.01493 -0.00272 0.000001000.00000 88 D42 -0.06378 0.20986 0.000001000.00000 RFO step: Lambda0=1.867808115D-02 Lambda=-3.91486788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.06406998 RMS(Int)= 0.00720356 Iteration 2 RMS(Cart)= 0.01023784 RMS(Int)= 0.00101726 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00101718 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58569 -0.01590 0.00000 0.01629 0.01622 2.60192 R2 6.28775 -0.00612 0.00000 -0.04449 -0.04417 6.24357 R3 2.02605 0.00070 0.00000 0.00010 0.00010 2.02615 R4 2.02391 -0.00046 0.00000 -0.00015 -0.00015 2.02376 R5 2.63631 0.01524 0.00000 -0.00857 -0.00800 2.62831 R6 2.03803 -0.00026 0.00000 -0.00166 -0.00166 2.03637 R7 7.43954 -0.03474 0.00000 -0.26590 -0.26654 7.17300 R8 2.02354 0.00082 0.00000 0.00039 0.00039 2.02392 R9 2.02723 -0.00105 0.00000 0.00051 0.00051 2.02773 R10 2.61432 -0.01575 0.00000 0.00246 0.00305 2.61736 R11 2.02434 -0.00010 0.00000 -0.00147 -0.00147 2.02287 R12 2.02650 0.00026 0.00000 -0.00026 -0.00026 2.02625 R13 2.63927 0.01538 0.00000 -0.01331 -0.01340 2.62587 R14 2.03516 0.00046 0.00000 -0.00018 -0.00018 2.03498 R15 2.03050 -0.00118 0.00000 0.00007 0.00007 2.03058 R16 2.02349 0.00044 0.00000 0.00083 0.00083 2.02432 A1 0.97910 -0.01444 0.00000 -0.00688 -0.00633 0.97277 A2 2.07137 0.00849 0.00000 0.02009 0.01867 2.09005 A3 2.18880 -0.00724 0.00000 -0.02474 -0.02700 2.16180 A4 2.22835 0.00869 0.00000 0.02679 0.02505 2.25340 A5 1.57428 0.00312 0.00000 0.05690 0.05799 1.63228 A6 2.02301 -0.00125 0.00000 0.00476 0.00097 2.02398 A7 2.25041 -0.00559 0.00000 -0.01945 -0.01966 2.23074 A8 2.00078 0.00555 0.00000 0.01193 0.01173 2.01252 A9 2.00932 0.00021 0.00000 0.00970 0.01010 2.01942 A10 0.94346 0.01479 0.00000 -0.04021 -0.03914 0.90433 A11 2.08089 -0.00586 0.00000 0.01561 0.01552 2.09641 A12 2.14011 0.00144 0.00000 -0.01465 -0.01494 2.12517 A13 2.29617 -0.00514 0.00000 0.00236 0.00315 2.29932 A14 1.65049 -0.00118 0.00000 0.00945 0.00810 1.65859 A15 2.04433 0.00258 0.00000 0.00276 0.00286 2.04719 A16 0.79984 -0.01151 0.00000 0.04221 0.04319 0.84303 A17 1.60364 0.00337 0.00000 0.03247 0.03472 1.63836 A18 2.26233 0.00784 0.00000 -0.00319 -0.00486 2.25747 A19 2.16526 -0.00667 0.00000 -0.00377 -0.00786 2.15740 A20 2.05541 0.00996 0.00000 0.01756 0.01671 2.07212 A21 2.05557 -0.00300 0.00000 -0.00033 -0.00191 2.05366 A22 2.23679 -0.00249 0.00000 -0.01659 -0.01562 2.22117 A23 2.00026 0.00409 0.00000 0.00676 0.00624 2.00651 A24 2.02736 -0.00127 0.00000 0.00827 0.00781 2.03516 A25 1.06611 0.00990 0.00000 -0.05425 -0.05270 1.01341 A26 1.66015 0.00059 0.00000 -0.00875 -0.00877 1.65138 A27 2.27826 -0.00327 0.00000 0.02234 0.02161 2.29987 A28 2.09607 0.00089 0.00000 0.00187 0.00063 2.09669 A29 2.12091 -0.00536 0.00000 0.00873 0.00887 2.12978 A30 2.01393 0.00181 0.00000 0.00351 0.00343 2.01737 D1 1.08895 -0.00833 0.00000 0.03706 0.03853 1.12748 D2 -1.81173 -0.00950 0.00000 0.02367 0.02500 -1.78673 D3 -3.13219 -0.00537 0.00000 0.05886 0.05913 -3.07306 D4 0.25032 -0.00654 0.00000 0.04547 0.04560 0.29592 D5 0.01038 -0.00499 0.00000 -0.07865 -0.07727 -0.06689 D6 -2.89030 -0.00616 0.00000 -0.09204 -0.09080 -2.98111 D7 3.11459 -0.00027 0.00000 0.07052 0.07062 -3.09797 D8 0.99029 0.00138 0.00000 0.05034 0.05000 1.04028 D9 -1.27897 0.00059 0.00000 0.03665 0.03678 -1.24219 D10 1.33054 0.00195 0.00000 0.06145 0.06207 1.39261 D11 -0.79376 0.00361 0.00000 0.04127 0.04144 -0.75232 D12 -3.06301 0.00281 0.00000 0.02758 0.02822 -3.03479 D13 -0.82834 -0.00375 0.00000 -0.01190 -0.01271 -0.84105 D14 -2.95264 -0.00210 0.00000 -0.03208 -0.03334 -2.98598 D15 1.06129 -0.00290 0.00000 -0.04577 -0.04655 1.01474 D16 -1.07180 -0.00459 0.00000 0.03904 0.04030 -1.03150 D17 3.07807 -0.00413 0.00000 0.05218 0.05247 3.13054 D18 0.14433 0.00618 0.00000 0.03033 0.03123 0.17556 D19 1.82790 -0.00282 0.00000 0.05272 0.05404 1.88195 D20 -0.30541 -0.00236 0.00000 0.06585 0.06622 -0.23920 D21 3.04403 0.00796 0.00000 0.04401 0.04498 3.08901 D22 3.03223 -0.00080 0.00000 0.12540 0.12399 -3.12696 D23 -0.83307 -0.00517 0.00000 0.02807 0.02844 -0.80463 D24 1.42253 -0.00030 0.00000 0.06087 0.06078 1.48331 D25 -1.51626 0.00517 0.00000 0.11550 0.11442 -1.40183 D26 0.90162 0.00080 0.00000 0.01817 0.01887 0.92050 D27 -3.12596 0.00568 0.00000 0.05097 0.05121 -3.07475 D28 0.80532 0.00306 0.00000 0.13437 0.13275 0.93807 D29 -3.05998 -0.00131 0.00000 0.03704 0.03720 -3.02279 D30 -0.80438 0.00356 0.00000 0.06984 0.06954 -0.73484 D31 1.01963 -0.00691 0.00000 0.03097 0.03042 1.05005 D32 -1.90492 -0.00872 0.00000 0.03842 0.03781 -1.86712 D33 0.09424 -0.00734 0.00000 -0.11051 -0.11025 -0.01601 D34 -2.83031 -0.00915 0.00000 -0.10305 -0.10286 -2.93318 D35 3.10634 -0.00475 0.00000 0.01444 0.01514 3.12148 D36 0.18178 -0.00656 0.00000 0.02190 0.02253 0.20431 D37 -1.24451 -0.00349 0.00000 0.09772 0.09783 -1.14668 D38 0.12255 0.00369 0.00000 0.04640 0.04672 0.16926 D39 2.90668 -0.00472 0.00000 0.09363 0.09332 3.00000 D40 1.67719 -0.00110 0.00000 0.08994 0.09011 1.76730 D41 3.04424 0.00608 0.00000 0.03862 0.03900 3.08324 D42 -0.45481 -0.00233 0.00000 0.08586 0.08560 -0.36921 Item Value Threshold Converged? Maximum Force 0.034737 0.000450 NO RMS Force 0.007187 0.000300 NO Maximum Displacement 0.230533 0.001800 NO RMS Displacement 0.070060 0.001200 NO Predicted change in Energy=-1.061948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631022 0.110382 0.335719 2 6 0 1.133734 -0.434092 -0.827052 3 6 0 0.404743 0.205088 -1.824277 4 6 0 -0.464469 -0.155227 1.853039 5 6 0 -1.136531 0.446680 0.802133 6 6 0 -1.586553 -0.157942 -0.365242 7 1 0 2.233220 -0.489607 0.989144 8 1 0 1.144322 -1.510663 -0.872966 9 1 0 -1.131313 1.523439 0.816504 10 1 0 -1.565206 -1.227958 -0.461338 11 1 0 -2.209133 0.357369 -1.068353 12 1 0 1.557094 1.148596 0.587781 13 1 0 0.085079 -0.339653 -2.689232 14 1 0 0.289448 1.271721 -1.844133 15 1 0 -0.223100 -1.197701 1.882540 16 1 0 -0.162395 0.449497 2.685364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376875 0.000000 3 C 2.485621 1.390840 0.000000 4 C 2.600748 3.132875 3.795788 0.000000 5 C 2.826657 2.929864 3.054819 1.385050 0.000000 6 C 3.303957 2.772993 2.495163 2.485930 1.389551 7 H 1.072191 2.123799 3.426554 2.852307 3.502404 8 H 2.079803 1.077601 2.096610 3.443329 3.440848 9 H 3.139805 3.415207 3.327348 2.082547 1.076868 10 H 3.555604 2.836943 2.791402 2.778257 2.141152 11 H 4.096243 3.443747 2.725244 3.441095 2.158048 12 H 1.070929 2.164692 2.834810 2.718005 2.791819 13 H 3.426776 2.139230 1.071015 4.579109 3.781571 14 H 2.810744 2.158025 1.073030 4.034062 3.117183 15 H 2.746180 3.125058 4.012792 1.070459 2.169245 16 H 2.975261 3.846784 4.551730 1.072243 2.120262 6 7 8 9 10 6 C 0.000000 7 H 4.066329 0.000000 8 H 3.089550 2.386568 0.000000 9 H 2.104949 3.924569 4.151939 0.000000 10 H 1.074534 4.132445 2.755159 3.064527 0.000000 11 H 1.071222 4.968417 3.843615 2.464570 1.815591 12 H 3.535225 1.817126 3.061996 2.724032 4.061701 13 H 2.868502 4.262328 2.406674 4.152217 2.911364 14 H 2.783961 3.861086 3.068491 3.026700 3.405916 15 H 2.827123 2.707963 3.092022 3.060374 2.701097 16 H 3.421024 3.081891 4.267487 2.363216 3.831901 11 12 13 14 15 11 H 0.000000 12 H 4.189665 0.000000 13 H 2.894218 3.888512 0.000000 14 H 2.771422 2.745231 1.830979 0.000000 15 H 3.882054 3.217235 4.661793 4.499872 0.000000 16 H 4.276449 2.800935 5.437856 4.625642 1.833432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630223 -1.533175 -0.212741 2 6 0 -1.337809 -0.495613 0.351680 3 6 0 -1.725049 0.698063 -0.248003 4 6 0 1.786845 -0.669030 0.205499 5 6 0 1.321621 0.505998 -0.361281 6 6 0 0.581018 1.504184 0.259994 7 1 0 -0.454476 -2.426996 0.352759 8 1 0 -1.430461 -0.531185 1.424701 9 1 0 1.379339 0.546260 -1.435846 10 1 0 0.441133 1.488258 1.325265 11 1 0 0.371767 2.438622 -0.220170 12 1 0 -0.333329 -1.563066 -1.241259 13 1 0 -2.285893 1.421555 0.307953 14 1 0 -1.628562 0.856566 -1.304867 15 1 0 1.628778 -0.935861 1.230046 16 1 0 2.333278 -1.356725 -0.409474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5253583 3.0966698 2.0940682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8018836744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.576097142 A.U. after 14 cycles Convg = 0.6135D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014617630 -0.007523409 -0.000537184 2 6 0.010660815 0.003027503 0.008178371 3 6 -0.025468225 -0.007254514 0.038002526 4 6 0.013678950 0.014703185 -0.041195457 5 6 0.000391470 -0.006142200 0.010224943 6 6 0.020526548 0.001919689 -0.011429059 7 1 -0.000342080 -0.000048072 0.000559937 8 1 0.009014187 0.000325086 -0.006310436 9 1 -0.011180757 0.000368462 0.003942147 10 1 -0.002893927 0.000848606 0.001915817 11 1 -0.001242964 0.002435696 0.002755888 12 1 0.006296524 0.002337607 -0.007899838 13 1 -0.000482084 0.000358601 -0.000555970 14 1 0.004843292 -0.000379420 -0.001738984 15 1 -0.010688185 -0.002718182 0.002952937 16 1 0.001504063 -0.002258638 0.001134363 ------------------------------------------------------------------- Cartesian Forces: Max 0.041195457 RMS 0.011150588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028820100 RMS 0.004789465 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04373 0.00407 0.01047 0.01626 0.01767 Eigenvalues --- 0.02197 0.02268 0.02492 0.02686 0.02811 Eigenvalues --- 0.02931 0.03137 0.03363 0.04490 0.06184 Eigenvalues --- 0.06826 0.08684 0.09346 0.10094 0.10992 Eigenvalues --- 0.11948 0.12527 0.13650 0.13968 0.15679 Eigenvalues --- 0.15728 0.18028 0.21567 0.36030 0.36031 Eigenvalues --- 0.36034 0.36049 0.36055 0.36059 0.36059 Eigenvalues --- 0.36069 0.36368 0.36372 0.36447 0.38350 Eigenvalues --- 0.39921 0.405081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D1 D3 D28 D42 1 0.27416 0.22866 0.22834 0.21847 0.21783 D39 D25 D20 A10 A16 1 0.21318 0.20555 0.18777 -0.18499 0.17984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03882 0.07960 -0.01932 -0.04373 2 R2 -0.64246 0.07965 -0.03094 0.00407 3 R3 0.00216 -0.00162 0.00108 0.01047 4 R4 0.00194 0.00108 -0.00219 0.01626 5 R5 -0.03795 -0.08210 -0.00780 0.01767 6 R6 -0.00004 -0.00117 -0.00070 0.02197 7 R7 0.66180 0.17059 -0.00267 0.02268 8 R8 -0.00128 -0.00218 0.00335 0.02492 9 R9 -0.00108 0.00216 0.00642 0.02686 10 R10 -0.03931 0.06408 0.00382 0.02811 11 R11 -0.00093 -0.00113 0.00441 0.02931 12 R12 -0.00134 -0.00051 0.00116 0.03137 13 R13 0.03807 -0.09988 -0.00076 0.03363 14 R14 0.00001 0.00004 0.00043 0.04490 15 R15 0.00174 0.00123 -0.00108 0.06184 16 R16 0.00222 -0.00192 0.00660 0.06826 17 A1 0.08921 0.14851 0.00089 0.08684 18 A2 0.00382 -0.02465 0.00205 0.09346 19 A3 0.00187 -0.00498 0.00172 0.10094 20 A4 -0.02647 -0.04208 -0.00035 0.10992 21 A5 0.00306 0.06428 -0.00064 0.11948 22 A6 -0.01442 0.00207 -0.00141 0.12527 23 A7 -0.00813 0.01272 -0.00141 0.13650 24 A8 0.00602 -0.01280 -0.00088 0.13968 25 A9 0.00347 0.01097 0.00014 0.15679 26 A10 -0.07352 -0.18499 -0.00059 0.15728 27 A11 -0.01000 0.06059 0.01652 0.18028 28 A12 0.00494 -0.02695 -0.00347 0.21567 29 A13 0.02479 0.02228 -0.00024 0.36030 30 A14 -0.00181 -0.00303 0.00028 0.36031 31 A15 0.01357 -0.00302 -0.00049 0.36034 32 A16 -0.07106 0.17984 0.00055 0.36049 33 A17 0.00265 0.02189 0.00064 0.36055 34 A18 0.02602 -0.05205 0.00037 0.36059 35 A19 -0.00336 0.03205 0.00006 0.36059 36 A20 -0.00939 -0.03741 0.00044 0.36069 37 A21 0.01259 0.00604 -0.00019 0.36368 38 A22 -0.00826 -0.00488 -0.00107 0.36372 39 A23 0.00429 -0.00777 -0.01026 0.36447 40 A24 0.00517 0.01362 0.00083 0.38350 41 A25 0.08819 -0.12346 0.00084 0.39921 42 A26 0.00991 -0.04688 0.00853 0.40508 43 A27 -0.03032 0.00344 0.000001000.00000 44 A28 -0.00256 0.00373 0.000001000.00000 45 A29 -0.00058 0.04821 0.000001000.00000 46 A30 -0.01603 0.00447 0.000001000.00000 47 D1 0.08151 0.22866 0.000001000.00000 48 D2 0.07338 0.16816 0.000001000.00000 49 D3 0.07127 0.22834 0.000001000.00000 50 D4 0.06313 0.16783 0.000001000.00000 51 D5 -0.00979 -0.02397 0.000001000.00000 52 D6 -0.01792 -0.08447 0.000001000.00000 53 D7 0.00049 0.16825 0.000001000.00000 54 D8 0.03752 0.09346 0.000001000.00000 55 D9 0.07743 0.14184 0.000001000.00000 56 D10 -0.07908 0.07983 0.000001000.00000 57 D11 -0.04205 0.00504 0.000001000.00000 58 D12 -0.00215 0.05343 0.000001000.00000 59 D13 -0.04227 0.03739 0.000001000.00000 60 D14 -0.00524 -0.03740 0.000001000.00000 61 D15 0.03466 0.01098 0.000001000.00000 62 D16 0.06472 0.08741 0.000001000.00000 63 D17 0.04168 0.12969 0.000001000.00000 64 D18 -0.01421 -0.06633 0.000001000.00000 65 D19 0.07315 0.14550 0.000001000.00000 66 D20 0.05011 0.18777 0.000001000.00000 67 D21 -0.00577 -0.00825 0.000001000.00000 68 D22 -0.00205 0.27416 0.000001000.00000 69 D23 0.04231 0.16483 0.000001000.00000 70 D24 0.08547 0.15725 0.000001000.00000 71 D25 -0.09067 0.20555 0.000001000.00000 72 D26 -0.04630 0.09622 0.000001000.00000 73 D27 -0.00315 0.08864 0.000001000.00000 74 D28 -0.04605 0.21847 0.000001000.00000 75 D29 -0.00168 0.10914 0.000001000.00000 76 D30 0.04147 0.10156 0.000001000.00000 77 D31 -0.07110 0.15020 0.000001000.00000 78 D32 -0.07851 0.14324 0.000001000.00000 79 D33 0.00831 -0.07060 0.000001000.00000 80 D34 0.00090 -0.07757 0.000001000.00000 81 D35 -0.03910 0.13159 0.000001000.00000 82 D36 -0.04651 0.12462 0.000001000.00000 83 D37 -0.07811 0.15833 0.000001000.00000 84 D38 0.00505 -0.00453 0.000001000.00000 85 D39 -0.07152 0.21318 0.000001000.00000 86 D40 -0.07073 0.16298 0.000001000.00000 87 D41 0.01244 0.00012 0.000001000.00000 88 D42 -0.06414 0.21783 0.000001000.00000 RFO step: Lambda0=7.315152341D-03 Lambda=-3.19067077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.04561502 RMS(Int)= 0.00811657 Iteration 2 RMS(Cart)= 0.01213019 RMS(Int)= 0.00068721 Iteration 3 RMS(Cart)= 0.00002789 RMS(Int)= 0.00068699 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60192 -0.01020 0.00000 0.00746 0.00726 2.60917 R2 6.24357 -0.00392 0.00000 -0.03023 -0.02989 6.21369 R3 2.02615 0.00018 0.00000 -0.00076 -0.00076 2.02538 R4 2.02376 -0.00003 0.00000 0.00057 0.00057 2.02433 R5 2.62831 0.00112 0.00000 -0.02429 -0.02391 2.60440 R6 2.03637 0.00003 0.00000 -0.00071 -0.00071 2.03566 R7 7.17300 -0.02882 0.00000 -0.27734 -0.27774 6.89526 R8 2.02392 0.00041 0.00000 0.00017 0.00017 2.02410 R9 2.02773 -0.00087 0.00000 -0.00055 -0.00055 2.02719 R10 2.61736 -0.00992 0.00000 -0.00092 -0.00060 2.61677 R11 2.02287 0.00032 0.00000 0.00006 0.00006 2.02293 R12 2.02625 0.00003 0.00000 -0.00075 -0.00075 2.02549 R13 2.62587 -0.00021 0.00000 -0.03282 -0.03307 2.59280 R14 2.03498 0.00037 0.00000 0.00003 0.00003 2.03501 R15 2.03058 -0.00107 0.00000 -0.00122 -0.00122 2.02935 R16 2.02432 0.00009 0.00000 0.00021 0.00021 2.02452 A1 0.97277 -0.00575 0.00000 0.01031 0.01086 0.98363 A2 2.09005 0.00326 0.00000 -0.00040 -0.00165 2.08839 A3 2.16180 -0.00314 0.00000 -0.01259 -0.01436 2.14745 A4 2.25340 0.00585 0.00000 0.03336 0.03233 2.28573 A5 1.63228 0.00029 0.00000 0.03360 0.03382 1.66610 A6 2.02398 -0.00035 0.00000 -0.00007 -0.00284 2.02113 A7 2.23074 -0.00280 0.00000 -0.00911 -0.00917 2.22157 A8 2.01252 0.00331 0.00000 0.00684 0.00671 2.01923 A9 2.01942 -0.00052 0.00000 0.00114 0.00132 2.02074 A10 0.90433 0.01000 0.00000 -0.01211 -0.01160 0.89272 A11 2.09641 -0.00317 0.00000 0.01104 0.01101 2.10741 A12 2.12517 0.00046 0.00000 -0.00842 -0.00855 2.11662 A13 2.29932 -0.00186 0.00000 0.01458 0.01492 2.31424 A14 1.65859 -0.00202 0.00000 -0.00847 -0.00903 1.64956 A15 2.04719 0.00155 0.00000 -0.00167 -0.00157 2.04562 A16 0.84303 -0.00306 0.00000 0.05964 0.05997 0.90299 A17 1.63836 0.00079 0.00000 0.01412 0.01508 1.65344 A18 2.25747 0.00485 0.00000 0.00954 0.00906 2.26653 A19 2.15740 -0.00276 0.00000 0.00270 -0.00047 2.15693 A20 2.07212 0.00417 0.00000 -0.00005 -0.00134 2.07078 A21 2.05366 -0.00139 0.00000 -0.00225 -0.00354 2.05012 A22 2.22117 -0.00150 0.00000 -0.00791 -0.00759 2.21359 A23 2.00651 0.00290 0.00000 0.00613 0.00592 2.01242 A24 2.03516 -0.00137 0.00000 -0.00289 -0.00328 2.03189 A25 1.01341 0.00704 0.00000 -0.02746 -0.02717 0.98625 A26 1.65138 -0.00200 0.00000 -0.02120 -0.02064 1.63074 A27 2.29987 -0.00026 0.00000 0.02809 0.02754 2.32741 A28 2.09669 0.00028 0.00000 0.00091 0.00020 2.09689 A29 2.12978 -0.00352 0.00000 0.00524 0.00561 2.13539 A30 2.01737 0.00169 0.00000 0.00113 0.00109 2.01846 D1 1.12748 -0.00799 0.00000 -0.01854 -0.01769 1.10979 D2 -1.78673 -0.00795 0.00000 -0.01275 -0.01197 -1.79870 D3 -3.07306 -0.00380 0.00000 0.02584 0.02583 -3.04722 D4 0.29592 -0.00376 0.00000 0.03162 0.03155 0.32747 D5 -0.06689 -0.00588 0.00000 -0.09386 -0.09313 -0.16002 D6 -2.98111 -0.00584 0.00000 -0.08807 -0.08741 -3.06852 D7 -3.09797 -0.00124 0.00000 0.03439 0.03470 -3.06328 D8 1.04028 -0.00080 0.00000 0.01022 0.01020 1.05049 D9 -1.24219 -0.00079 0.00000 0.01027 0.01034 -1.23185 D10 1.39261 0.00115 0.00000 0.04512 0.04560 1.43821 D11 -0.75232 0.00160 0.00000 0.02095 0.02111 -0.73121 D12 -3.03479 0.00161 0.00000 0.02100 0.02124 -3.01355 D13 -0.84105 -0.00282 0.00000 -0.01481 -0.01507 -0.85611 D14 -2.98598 -0.00237 0.00000 -0.03899 -0.03956 -3.02553 D15 1.01474 -0.00236 0.00000 -0.03893 -0.03942 0.97531 D16 -1.03150 -0.00107 0.00000 0.05599 0.05669 -0.97481 D17 3.13054 -0.00245 0.00000 0.04587 0.04597 -3.10668 D18 0.17556 0.00483 0.00000 0.03990 0.04031 0.21587 D19 1.88195 -0.00069 0.00000 0.05080 0.05156 1.93351 D20 -0.23920 -0.00207 0.00000 0.04069 0.04084 -0.19836 D21 3.08901 0.00521 0.00000 0.03472 0.03518 3.12419 D22 -3.12696 -0.00134 0.00000 0.07108 0.07044 -3.05652 D23 -0.80463 -0.00422 0.00000 0.01476 0.01543 -0.78920 D24 1.48331 -0.00154 0.00000 0.03520 0.03524 1.51856 D25 -1.40183 0.00295 0.00000 0.06853 0.06785 -1.33398 D26 0.92050 0.00007 0.00000 0.01220 0.01285 0.93334 D27 -3.07475 0.00275 0.00000 0.03264 0.03266 -3.04209 D28 0.93807 0.00101 0.00000 0.06889 0.06793 1.00600 D29 -3.02279 -0.00186 0.00000 0.01256 0.01292 -3.00986 D30 -0.73484 0.00082 0.00000 0.03300 0.03274 -0.70211 D31 1.05005 -0.00584 0.00000 -0.01846 -0.01945 1.03060 D32 -1.86712 -0.00590 0.00000 0.00706 0.00618 -1.86094 D33 -0.01601 -0.00728 0.00000 -0.11525 -0.11543 -0.13144 D34 -2.93318 -0.00734 0.00000 -0.08972 -0.08980 -3.02298 D35 3.12148 -0.00272 0.00000 0.00260 0.00273 3.12421 D36 0.20431 -0.00278 0.00000 0.02813 0.02836 0.23267 D37 -1.14668 0.00165 0.00000 0.11449 0.11402 -1.03265 D38 0.16926 0.00399 0.00000 0.06308 0.06297 0.23224 D39 3.00000 -0.00167 0.00000 0.09127 0.09107 3.09107 D40 1.76730 0.00218 0.00000 0.08959 0.08916 1.85646 D41 3.08324 0.00452 0.00000 0.03818 0.03811 3.12135 D42 -0.36921 -0.00113 0.00000 0.06637 0.06620 -0.30300 Item Value Threshold Converged? Maximum Force 0.028820 0.000450 NO RMS Force 0.004789 0.000300 NO Maximum Displacement 0.162854 0.001800 NO RMS Displacement 0.053110 0.001200 NO Predicted change in Energy=-1.149353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580581 0.086393 0.391901 2 6 0 1.116319 -0.444590 -0.795068 3 6 0 0.405135 0.206906 -1.779534 4 6 0 -0.379563 -0.131271 1.767821 5 6 0 -1.147303 0.447180 0.771097 6 6 0 -1.608738 -0.160911 -0.368999 7 1 0 2.198033 -0.509673 1.033916 8 1 0 1.138089 -1.519250 -0.866105 9 1 0 -1.197319 1.522649 0.794329 10 1 0 -1.569598 -1.229903 -0.463648 11 1 0 -2.238017 0.344297 -1.073642 12 1 0 1.551442 1.133924 0.614081 13 1 0 0.067724 -0.318292 -2.649932 14 1 0 0.312498 1.275626 -1.784958 15 1 0 -0.152925 -1.176676 1.809185 16 1 0 -0.076398 0.473521 2.599186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380716 0.000000 3 C 2.472109 1.378189 0.000000 4 C 2.404724 2.983995 3.648814 0.000000 5 C 2.777644 2.893460 2.995583 1.384734 0.000000 6 C 3.288142 2.772714 2.486078 2.465309 1.372048 7 H 1.071787 2.125917 3.412254 2.706623 3.489401 8 H 2.087214 1.077224 2.085950 3.341753 3.430786 9 H 3.153015 3.427701 3.305119 2.086112 1.076882 10 H 3.519690 2.817925 2.774084 2.757286 2.124979 11 H 4.098294 3.457096 2.739236 3.428400 2.145531 12 H 1.071231 2.160264 2.811188 2.580817 2.789175 13 H 3.421293 2.134484 1.071107 4.444275 3.710213 14 H 2.785861 2.141298 1.072741 3.883368 3.057901 15 H 2.570813 2.988154 3.886469 1.070490 2.168715 16 H 2.787033 3.713012 4.413179 1.071844 2.118830 6 7 8 9 10 6 C 0.000000 7 H 4.072016 0.000000 8 H 3.104393 2.398501 0.000000 9 H 2.087337 3.964360 4.179033 0.000000 10 H 1.073887 4.117824 2.752682 3.049204 0.000000 11 H 1.071331 4.984938 3.861861 2.441492 1.815760 12 H 3.553840 1.815421 3.066128 2.781956 4.060796 13 H 2.835127 4.259763 2.402087 4.105159 2.879530 14 H 2.785628 3.832570 3.055687 2.998881 3.400856 15 H 2.809921 2.563775 2.990192 3.067091 2.678725 16 H 3.400102 2.930832 4.177840 2.369523 3.809495 11 12 13 14 15 11 H 0.000000 12 H 4.222785 0.000000 13 H 2.870567 3.868350 0.000000 14 H 2.806861 2.703784 1.829937 0.000000 15 H 3.869323 3.109986 4.546343 4.375874 0.000000 16 H 4.263679 2.650780 5.310459 4.473849 1.831149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600696 -1.507032 -0.199706 2 6 0 -1.322858 -0.463037 0.343370 3 6 0 -1.666359 0.722493 -0.269762 4 6 0 1.644422 -0.740006 0.192484 5 6 0 1.319634 0.494692 -0.343729 6 6 0 0.629183 1.504971 0.276861 7 1 0 -0.476557 -2.413179 0.359055 8 1 0 -1.457235 -0.494076 1.411730 9 1 0 1.431821 0.576635 -1.411611 10 1 0 0.465886 1.474020 1.337809 11 1 0 0.455799 2.452737 -0.191569 12 1 0 -0.341224 -1.560032 -1.237685 13 1 0 -2.205791 1.478637 0.263651 14 1 0 -1.552915 0.855349 -1.328182 15 1 0 1.483291 -1.001079 1.218069 16 1 0 2.176972 -1.441500 -0.418373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5064323 3.3014057 2.1779632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3583600443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.587978353 A.U. after 13 cycles Convg = 0.9130D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017986236 -0.000821272 0.013591879 2 6 0.004593019 -0.001437035 -0.006870237 3 6 -0.013473541 -0.006824063 0.031489086 4 6 0.025544954 0.006910138 -0.033130539 5 6 -0.008505378 0.002160011 0.000100299 6 6 0.012594290 0.000023726 -0.004378509 7 1 0.000952992 0.000090128 0.000274430 8 1 0.007613366 -0.000038510 -0.004135914 9 1 -0.008378103 0.000193071 0.004508853 10 1 -0.001810807 0.000352417 0.000404071 11 1 -0.000366470 0.002504617 0.001862165 12 1 0.006991584 0.001970172 -0.007620439 13 1 0.000195275 0.000022941 -0.000566256 14 1 0.002199810 -0.000161311 -0.001434254 15 1 -0.011484557 -0.002499061 0.004047343 16 1 0.001319802 -0.002445968 0.001858021 ------------------------------------------------------------------- Cartesian Forces: Max 0.033130539 RMS 0.009481953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023586759 RMS 0.003566671 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06398 0.00717 0.01033 0.01629 0.01721 Eigenvalues --- 0.02208 0.02283 0.02543 0.02658 0.02767 Eigenvalues --- 0.02923 0.03173 0.03326 0.04519 0.06145 Eigenvalues --- 0.06844 0.08661 0.09305 0.09764 0.11429 Eigenvalues --- 0.11881 0.12492 0.13611 0.13720 0.15618 Eigenvalues --- 0.15685 0.18601 0.21497 0.36030 0.36031 Eigenvalues --- 0.36034 0.36049 0.36055 0.36059 0.36059 Eigenvalues --- 0.36069 0.36369 0.36372 0.36552 0.38357 Eigenvalues --- 0.39925 0.406461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D39 D3 D42 A16 1 0.25557 0.22830 0.22279 0.22197 0.21454 D28 D1 D37 D20 D25 1 0.20777 0.19931 0.19515 0.18956 0.18950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03638 0.10136 0.00581 -0.06398 2 R2 -0.64355 0.03580 -0.02965 0.00717 3 R3 0.00205 -0.00016 0.00177 0.01033 4 R4 0.00178 0.00175 -0.00158 0.01629 5 R5 -0.03892 -0.08839 -0.00234 0.01721 6 R6 -0.00001 0.00011 -0.00190 0.02208 7 R7 0.66395 -0.02297 -0.00011 0.02283 8 R8 -0.00140 -0.00155 0.00107 0.02543 9 R9 -0.00115 0.00249 -0.00589 0.02658 10 R10 -0.03568 0.08540 0.00389 0.02767 11 R11 -0.00106 -0.00116 -0.00544 0.02923 12 R12 -0.00142 0.00044 -0.00045 0.03173 13 R13 0.03958 -0.10263 0.00125 0.03326 14 R14 0.00000 0.00128 -0.00069 0.04519 15 R15 0.00168 0.00152 0.00004 0.06145 16 R16 0.00207 -0.00120 0.00482 0.06844 17 A1 0.08536 0.16042 0.00096 0.08661 18 A2 0.00180 -0.03498 0.00123 0.09305 19 A3 -0.00220 -0.02176 0.00207 0.09764 20 A4 -0.02575 -0.02671 -0.00022 0.11429 21 A5 0.00472 0.07428 -0.00016 0.11881 22 A6 -0.01475 -0.00524 -0.00097 0.12492 23 A7 -0.00141 -0.00597 -0.00101 0.13611 24 A8 0.00283 -0.00761 0.00038 0.13720 25 A9 -0.00032 0.02216 -0.00004 0.15618 26 A10 -0.07429 -0.18465 -0.00034 0.15685 27 A11 -0.00881 0.07256 0.00391 0.18601 28 A12 0.00408 -0.03739 -0.00629 0.21497 29 A13 0.02353 0.04021 -0.00022 0.36030 30 A14 -0.00139 -0.00501 0.00017 0.36031 31 A15 0.01331 -0.00898 -0.00048 0.36034 32 A16 -0.07252 0.21454 0.00005 0.36049 33 A17 -0.00063 0.03029 0.00036 0.36055 34 A18 0.02448 -0.04056 0.00046 0.36059 35 A19 0.00063 0.01772 0.00015 0.36059 36 A20 -0.00946 -0.04232 0.00069 0.36069 37 A21 0.01390 -0.00079 0.00062 0.36369 38 A22 -0.00952 -0.02588 0.00044 0.36372 39 A23 0.00350 -0.00045 0.00143 0.36552 40 A24 0.00711 0.02489 0.00017 0.38357 41 A25 0.08527 -0.14654 0.00094 0.39925 42 A26 0.00757 -0.04159 -0.00413 0.40646 43 A27 -0.02847 0.02794 0.000001000.00000 44 A28 -0.00260 -0.00640 0.000001000.00000 45 A29 0.00112 0.05624 0.000001000.00000 46 A30 -0.01542 -0.00103 0.000001000.00000 47 D1 0.07707 0.19931 0.000001000.00000 48 D2 0.07121 0.15093 0.000001000.00000 49 D3 0.06662 0.22279 0.000001000.00000 50 D4 0.06075 0.17441 0.000001000.00000 51 D5 -0.00771 -0.07357 0.000001000.00000 52 D6 -0.01358 -0.12195 0.000001000.00000 53 D7 -0.00497 0.16566 0.000001000.00000 54 D8 0.03634 0.08660 0.000001000.00000 55 D9 0.07723 0.11733 0.000001000.00000 56 D10 -0.08388 0.08233 0.000001000.00000 57 D11 -0.04257 0.00326 0.000001000.00000 58 D12 -0.00168 0.03399 0.000001000.00000 59 D13 -0.04313 0.02227 0.000001000.00000 60 D14 -0.00182 -0.05679 0.000001000.00000 61 D15 0.03907 -0.02607 0.000001000.00000 62 D16 0.06509 0.11863 0.000001000.00000 63 D17 0.04402 0.14456 0.000001000.00000 64 D18 -0.01419 -0.02815 0.000001000.00000 65 D19 0.07132 0.16363 0.000001000.00000 66 D20 0.05025 0.18956 0.000001000.00000 67 D21 -0.00796 0.01686 0.000001000.00000 68 D22 0.00134 0.25557 0.000001000.00000 69 D23 0.04282 0.13277 0.000001000.00000 70 D24 0.08512 0.13271 0.000001000.00000 71 D25 -0.08784 0.18950 0.000001000.00000 72 D26 -0.04636 0.06670 0.000001000.00000 73 D27 -0.00405 0.06663 0.000001000.00000 74 D28 -0.04375 0.20777 0.000001000.00000 75 D29 -0.00226 0.08497 0.000001000.00000 76 D30 0.04004 0.08490 0.000001000.00000 77 D31 -0.06748 0.12573 0.000001000.00000 78 D32 -0.07401 0.12878 0.000001000.00000 79 D33 0.01153 -0.13276 0.000001000.00000 80 D34 0.00500 -0.12971 0.000001000.00000 81 D35 -0.04314 0.13654 0.000001000.00000 82 D36 -0.04968 0.13959 0.000001000.00000 83 D37 -0.07770 0.19515 0.000001000.00000 84 D38 0.00531 0.02053 0.000001000.00000 85 D39 -0.06922 0.22830 0.000001000.00000 86 D40 -0.07158 0.18882 0.000001000.00000 87 D41 0.01142 0.01420 0.000001000.00000 88 D42 -0.06310 0.22197 0.000001000.00000 RFO step: Lambda0=5.237638099D-04 Lambda=-2.76651613D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03807884 RMS(Int)= 0.00844203 Iteration 2 RMS(Cart)= 0.01320809 RMS(Int)= 0.00023700 Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00023615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 0.00337 0.00000 0.00329 0.00325 2.61242 R2 6.21369 -0.00362 0.00000 -0.06110 -0.06099 6.15270 R3 2.02538 0.00066 0.00000 0.00120 0.00120 2.02659 R4 2.02433 0.00016 0.00000 0.00060 0.00060 2.02493 R5 2.60440 -0.00306 0.00000 -0.00107 -0.00117 2.60323 R6 2.03566 0.00047 0.00000 0.00104 0.00104 2.03670 R7 6.89526 -0.02359 0.00000 -0.28127 -0.28126 6.61400 R8 2.02410 0.00039 0.00000 0.00098 0.00098 2.02508 R9 2.02719 -0.00034 0.00000 -0.00037 -0.00037 2.02682 R10 2.61677 0.00340 0.00000 0.00176 0.00166 2.61843 R11 2.02293 0.00017 0.00000 0.00025 0.00025 2.02318 R12 2.02549 0.00043 0.00000 0.00059 0.00059 2.02608 R13 2.59280 -0.00187 0.00000 0.00336 0.00332 2.59611 R14 2.03501 0.00068 0.00000 0.00103 0.00103 2.03604 R15 2.02935 -0.00045 0.00000 -0.00049 -0.00049 2.02886 R16 2.02452 0.00017 0.00000 0.00101 0.00101 2.02553 A1 0.98363 0.00023 0.00000 -0.01366 -0.01313 0.97051 A2 2.08839 0.00015 0.00000 0.00299 0.00311 2.09151 A3 2.14745 -0.00141 0.00000 -0.01028 -0.01046 2.13698 A4 2.28573 0.00269 0.00000 0.03752 0.03728 2.32301 A5 1.66610 0.00034 0.00000 0.00366 0.00307 1.66916 A6 2.02113 0.00015 0.00000 -0.00187 -0.00261 2.01853 A7 2.22157 -0.00517 0.00000 -0.02283 -0.02297 2.19860 A8 2.01923 0.00272 0.00000 0.00988 0.00980 2.02903 A9 2.02074 0.00229 0.00000 0.00783 0.00769 2.02843 A10 0.89272 0.00168 0.00000 0.02235 0.02194 0.91466 A11 2.10741 0.00103 0.00000 0.00318 0.00284 2.11025 A12 2.11662 -0.00127 0.00000 -0.00672 -0.00709 2.10953 A13 2.31424 0.00162 0.00000 0.01639 0.01629 2.33054 A14 1.64956 -0.00128 0.00000 -0.00143 -0.00106 1.64850 A15 2.04562 -0.00019 0.00000 -0.00407 -0.00440 2.04122 A16 0.90299 0.00314 0.00000 0.01233 0.01227 0.91527 A17 1.65344 0.00052 0.00000 0.00820 0.00819 1.66162 A18 2.26653 0.00214 0.00000 0.02556 0.02549 2.29202 A19 2.15693 -0.00081 0.00000 -0.01117 -0.01190 2.14503 A20 2.07078 0.00064 0.00000 0.00840 0.00795 2.07873 A21 2.05012 -0.00059 0.00000 -0.00378 -0.00458 2.04554 A22 2.21359 -0.00536 0.00000 -0.02400 -0.02426 2.18933 A23 2.01242 0.00288 0.00000 0.01091 0.01096 2.02338 A24 2.03189 0.00230 0.00000 0.00878 0.00876 2.04065 A25 0.98625 -0.00084 0.00000 -0.01156 -0.01144 0.97481 A26 1.63074 -0.00116 0.00000 0.00300 0.00282 1.63357 A27 2.32741 0.00257 0.00000 0.03352 0.03325 2.36066 A28 2.09689 -0.00082 0.00000 -0.00575 -0.00584 2.09105 A29 2.13539 0.00050 0.00000 0.00027 0.00044 2.13583 A30 2.01846 0.00007 0.00000 -0.00324 -0.00386 2.01460 D1 1.10979 -0.00406 0.00000 -0.07896 -0.07915 1.03065 D2 -1.79870 -0.00363 0.00000 -0.05334 -0.05348 -1.85218 D3 -3.04722 -0.00075 0.00000 -0.03767 -0.03781 -3.08503 D4 0.32747 -0.00032 0.00000 -0.01205 -0.01214 0.31533 D5 -0.16002 -0.00604 0.00000 -0.08154 -0.08162 -0.24165 D6 -3.06852 -0.00561 0.00000 -0.05592 -0.05596 -3.12448 D7 -3.06328 -0.00045 0.00000 -0.02206 -0.02200 -3.08527 D8 1.05049 -0.00061 0.00000 -0.01692 -0.01681 1.03368 D9 -1.23185 -0.00151 0.00000 -0.04544 -0.04566 -1.27751 D10 1.43821 0.00050 0.00000 0.00245 0.00272 1.44092 D11 -0.73121 0.00034 0.00000 0.00759 0.00791 -0.72331 D12 -3.01355 -0.00057 0.00000 -0.02093 -0.02095 -3.03450 D13 -0.85611 -0.00257 0.00000 -0.03267 -0.03266 -0.88877 D14 -3.02553 -0.00273 0.00000 -0.02753 -0.02747 -3.05300 D15 0.97531 -0.00364 0.00000 -0.05605 -0.05632 0.91899 D16 -0.97481 0.00264 0.00000 0.03273 0.03273 -0.94209 D17 -3.10668 0.00080 0.00000 0.00888 0.00886 -3.09781 D18 0.21587 0.00362 0.00000 0.05969 0.05947 0.27534 D19 1.93351 0.00226 0.00000 0.00732 0.00732 1.94082 D20 -0.19836 0.00042 0.00000 -0.01653 -0.01655 -0.21490 D21 3.12419 0.00324 0.00000 0.03429 0.03406 -3.12494 D22 -3.05652 -0.00056 0.00000 -0.03486 -0.03472 -3.09125 D23 -0.78920 -0.00392 0.00000 -0.06503 -0.06504 -0.85423 D24 1.51856 -0.00235 0.00000 -0.03886 -0.03876 1.47980 D25 -1.33398 0.00126 0.00000 -0.02306 -0.02298 -1.35696 D26 0.93334 -0.00210 0.00000 -0.05322 -0.05329 0.88005 D27 -3.04209 -0.00053 0.00000 -0.02705 -0.02701 -3.06910 D28 1.00600 0.00083 0.00000 -0.01546 -0.01531 0.99069 D29 -3.00986 -0.00253 0.00000 -0.04563 -0.04562 -3.05548 D30 -0.70211 -0.00096 0.00000 -0.01946 -0.01934 -0.72145 D31 1.03060 -0.00258 0.00000 -0.04816 -0.04847 0.98213 D32 -1.86094 -0.00216 0.00000 -0.02905 -0.02931 -1.89025 D33 -0.13144 -0.00772 0.00000 -0.08771 -0.08766 -0.21910 D34 -3.02298 -0.00730 0.00000 -0.06860 -0.06850 -3.09148 D35 3.12421 0.00034 0.00000 -0.01813 -0.01826 3.10595 D36 0.23267 0.00076 0.00000 0.00097 0.00090 0.23357 D37 -1.03265 0.00459 0.00000 0.04732 0.04721 -0.98544 D38 0.23224 0.00295 0.00000 0.04728 0.04714 0.27938 D39 3.09107 0.00184 0.00000 0.00951 0.00958 3.10065 D40 1.85646 0.00422 0.00000 0.02823 0.02810 1.88456 D41 3.12135 0.00258 0.00000 0.02818 0.02803 -3.13380 D42 -0.30300 0.00148 0.00000 -0.00958 -0.00953 -0.31254 Item Value Threshold Converged? Maximum Force 0.023587 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.131995 0.001800 NO RMS Displacement 0.049031 0.001200 NO Predicted change in Energy=-1.173905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561447 0.093250 0.423767 2 6 0 1.106834 -0.457678 -0.759841 3 6 0 0.346632 0.185011 -1.712070 4 6 0 -0.336029 -0.135253 1.705713 5 6 0 -1.127426 0.463673 0.738813 6 6 0 -1.577210 -0.141612 -0.409517 7 1 0 2.192397 -0.482251 1.072452 8 1 0 1.157915 -1.531510 -0.836486 9 1 0 -1.189315 1.538529 0.780091 10 1 0 -1.543711 -1.211112 -0.497397 11 1 0 -2.218861 0.357695 -1.107995 12 1 0 1.541786 1.148001 0.611721 13 1 0 0.003956 -0.333701 -2.584934 14 1 0 0.256857 1.253790 -1.715109 15 1 0 -0.160180 -1.190731 1.741375 16 1 0 -0.015132 0.443826 2.549046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382433 0.000000 3 C 2.458860 1.377569 0.000000 4 C 2.301307 2.874851 3.499976 0.000000 5 C 2.732491 2.843725 2.873557 1.385611 0.000000 6 C 3.255869 2.725200 2.346166 2.452503 1.373804 7 H 1.072424 2.129871 3.406707 2.629518 3.468042 8 H 2.095452 1.077774 2.090758 3.262542 3.418349 9 H 3.127696 3.410063 3.225215 2.094378 1.077427 10 H 3.491691 2.768018 2.645371 2.733068 2.122832 11 H 4.087413 3.441844 2.641303 3.421258 2.147827 12 H 1.071547 2.156055 2.784914 2.523836 2.758470 13 H 3.414725 2.136043 1.071626 4.308669 3.600435 14 H 2.761085 2.136380 1.072547 3.739382 2.926134 15 H 2.519662 2.898063 3.751773 1.070621 2.162810 16 H 2.669329 3.608358 4.284270 1.072156 2.124744 6 7 8 9 10 6 C 0.000000 7 H 4.064752 0.000000 8 H 3.097584 2.411461 0.000000 9 H 2.094876 3.950317 4.189027 0.000000 10 H 1.073627 4.117544 2.741609 3.052556 0.000000 11 H 1.071865 4.991899 3.878844 2.453406 1.813784 12 H 3.526212 1.814742 3.069925 2.764014 4.039288 13 H 2.696187 4.264718 2.413180 4.031444 2.742797 14 H 2.648683 3.811909 3.056432 2.898019 3.286428 15 H 2.781179 2.546375 2.915282 3.071163 2.631857 16 H 3.396457 2.812674 4.091433 2.388783 3.788956 11 12 13 14 15 11 H 0.000000 12 H 4.210045 0.000000 13 H 2.756863 3.844343 0.000000 14 H 2.701991 2.660145 1.827753 0.000000 15 H 3.841184 3.105234 4.413433 4.254043 0.000000 16 H 4.270573 2.583232 5.192559 4.348912 1.828975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555341 -1.509864 -0.219358 2 6 0 -1.293703 -0.480716 0.334535 3 6 0 -1.575965 0.726691 -0.265628 4 6 0 1.567421 -0.735111 0.216134 5 6 0 1.288009 0.503706 -0.338105 6 6 0 0.571304 1.505327 0.270520 7 1 0 -0.439163 -2.431557 0.316439 8 1 0 -1.467544 -0.536680 1.396723 9 1 0 1.439513 0.589140 -1.401401 10 1 0 0.398880 1.470402 1.329636 11 1 0 0.415126 2.460561 -0.189948 12 1 0 -0.310908 -1.545429 -1.262047 13 1 0 -2.124768 1.485436 0.255432 14 1 0 -1.444695 0.860260 -1.321698 15 1 0 1.413702 -0.956698 1.252231 16 1 0 2.109517 -1.455630 -0.363955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4911452 3.5572342 2.2821990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1718587428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599219132 A.U. after 12 cycles Convg = 0.9005D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017756852 -0.003251327 0.009464139 2 6 0.010003320 -0.001456780 -0.005764889 3 6 -0.013812766 -0.005924968 0.026862851 4 6 0.021041366 0.008458298 -0.029977857 5 6 -0.010036586 0.001211615 0.005303594 6 6 0.013154105 0.000569904 -0.005172035 7 1 0.001206752 0.000148259 -0.000248843 8 1 0.006451543 0.000757133 -0.003250948 9 1 -0.006946759 -0.000618889 0.003832361 10 1 -0.002567101 0.000126597 0.000684608 11 1 -0.000782522 0.002426397 0.002146164 12 1 0.006326057 0.001476097 -0.006732291 13 1 0.001156985 0.000152617 -0.000907842 14 1 0.002439276 0.000012184 -0.002178418 15 1 -0.009809632 -0.001808075 0.003894878 16 1 -0.000067186 -0.002279062 0.002044529 ------------------------------------------------------------------- Cartesian Forces: Max 0.029977857 RMS 0.008662696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016255239 RMS 0.002995728 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06402 0.00589 0.01002 0.01640 0.01745 Eigenvalues --- 0.02218 0.02257 0.02487 0.02677 0.02733 Eigenvalues --- 0.03051 0.03227 0.03436 0.04615 0.06236 Eigenvalues --- 0.06998 0.08691 0.09237 0.09586 0.11840 Eigenvalues --- 0.11862 0.12490 0.13540 0.13745 0.15526 Eigenvalues --- 0.15596 0.18667 0.21520 0.36030 0.36031 Eigenvalues --- 0.36034 0.36051 0.36056 0.36059 0.36059 Eigenvalues --- 0.36070 0.36369 0.36374 0.36677 0.38313 Eigenvalues --- 0.39926 0.407081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D39 D42 D3 A16 1 0.25159 0.22911 0.22278 0.21999 0.21152 D28 D37 D1 D40 D20 1 0.20763 0.20087 0.19938 0.19454 0.19150 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 0.8518 Tangent TS vect // Eig F Eigenval 1 R1 0.03567 0.01042 0.00641 0.03051 2 R2 -0.64569 0.66476 -0.02375 0.00589 3 R3 0.00192 0.00234 0.00214 0.01002 4 R4 0.00165 0.00049 0.00025 0.01640 5 R5 -0.03694 0.00108 -0.00150 0.01745 6 R6 -0.00003 -0.00067 -0.00142 0.02218 7 R7 0.66417 -0.45530 0.00014 0.02257 8 R8 -0.00151 0.00144 0.00019 0.02487 9 R9 -0.00123 -0.00146 -0.00017 0.02677 10 R10 -0.03521 -0.00698 0.00229 0.02733 11 R11 -0.00118 -0.00046 0.00408 -0.06402 12 R12 -0.00152 -0.00015 0.00291 0.03227 13 R13 0.03791 0.01866 -0.00690 0.03436 14 R14 -0.00001 0.00100 0.00101 0.04615 15 R15 0.00160 -0.00015 -0.00017 0.06236 16 R16 0.00194 0.00104 -0.00403 0.06998 17 A1 0.08079 -0.07454 0.00042 0.08691 18 A2 0.00171 0.02347 0.00106 0.09237 19 A3 -0.00384 0.02354 0.00175 0.09586 20 A4 -0.02446 -0.00293 -0.00039 0.11840 21 A5 0.00564 -0.01225 -0.00008 0.11862 22 A6 -0.01471 -0.01270 -0.00079 0.12490 23 A7 -0.00038 -0.00699 -0.00102 0.13540 24 A8 0.00325 0.01338 0.00023 0.13745 25 A9 -0.00193 0.01226 -0.00004 0.15526 26 A10 -0.07374 0.07070 0.00011 0.15596 27 A11 -0.00782 0.02663 0.00366 0.18667 28 A12 0.00512 0.00578 -0.00707 0.21520 29 A13 0.02272 -0.02584 -0.00015 0.36030 30 A14 -0.00338 -0.02349 0.00007 0.36031 31 A15 0.01415 -0.02972 -0.00026 0.36034 32 A16 -0.07235 0.08608 0.00033 0.36051 33 A17 -0.00302 -0.03508 0.00040 0.36056 34 A18 0.02315 -0.08086 0.00047 0.36059 35 A19 0.00271 0.00030 0.00003 0.36059 36 A20 -0.00825 0.07387 0.00016 0.36070 37 A21 0.01425 -0.05799 0.00015 0.36369 38 A22 -0.00538 -0.00088 0.00001 0.36374 39 A23 0.00043 -0.00003 -0.00313 0.36677 40 A24 0.00587 0.00539 -0.00031 0.38313 41 A25 0.08113 -0.04791 0.00040 0.39926 42 A26 0.00782 -0.04236 0.00015 0.40708 43 A27 -0.02689 -0.02478 0.000001000.00000 44 A28 -0.00372 0.04547 0.000001000.00000 45 A29 0.00074 0.02850 0.000001000.00000 46 A30 -0.01524 -0.02030 0.000001000.00000 47 D1 0.07569 -0.02212 0.000001000.00000 48 D2 0.07150 -0.11159 0.000001000.00000 49 D3 0.06322 -0.05304 0.000001000.00000 50 D4 0.05903 -0.14250 0.000001000.00000 51 D5 -0.00698 0.08294 0.000001000.00000 52 D6 -0.01118 -0.00653 0.000001000.00000 53 D7 -0.00305 -0.01968 0.000001000.00000 54 D8 0.03869 -0.12846 0.000001000.00000 55 D9 0.08119 -0.00782 0.000001000.00000 56 D10 -0.08480 0.00577 0.000001000.00000 57 D11 -0.04306 -0.10301 0.000001000.00000 58 D12 -0.00056 0.01763 0.000001000.00000 59 D13 -0.04241 0.04743 0.000001000.00000 60 D14 -0.00066 -0.06134 0.000001000.00000 61 D15 0.04183 0.05930 0.000001000.00000 62 D16 0.06523 -0.09332 0.000001000.00000 63 D17 0.04740 -0.06095 0.000001000.00000 64 D18 -0.01329 -0.07091 0.000001000.00000 65 D19 0.07010 -0.00373 0.000001000.00000 66 D20 0.05226 0.02863 0.000001000.00000 67 D21 -0.00843 0.01868 0.000001000.00000 68 D22 0.00155 0.01420 0.000001000.00000 69 D23 0.04330 0.00436 0.000001000.00000 70 D24 0.08520 -0.21502 0.000001000.00000 71 D25 -0.08610 0.12972 0.000001000.00000 72 D26 -0.04434 0.11987 0.000001000.00000 73 D27 -0.00244 -0.09951 0.000001000.00000 74 D28 -0.04269 0.01829 0.000001000.00000 75 D29 -0.00094 0.00844 0.000001000.00000 76 D30 0.04097 -0.21094 0.000001000.00000 77 D31 -0.06747 0.04826 0.000001000.00000 78 D32 -0.07252 0.02758 0.000001000.00000 79 D33 0.01203 0.01952 0.000001000.00000 80 D34 0.00698 -0.00116 0.000001000.00000 81 D35 -0.04634 -0.08069 0.000001000.00000 82 D36 -0.05138 -0.10137 0.000001000.00000 83 D37 -0.07536 0.05822 0.000001000.00000 84 D38 0.00548 -0.08315 0.000001000.00000 85 D39 -0.06533 0.11378 0.000001000.00000 86 D40 -0.07103 0.07832 0.000001000.00000 87 D41 0.00981 -0.06305 0.000001000.00000 88 D42 -0.06100 0.13389 0.000001000.00000 RFO step: Lambda0=3.179862059D-02 Lambda=-2.18470828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.074 Iteration 1 RMS(Cart)= 0.03861812 RMS(Int)= 0.00535767 Iteration 2 RMS(Cart)= 0.00805964 RMS(Int)= 0.00048313 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00048305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00129 0.00000 0.00125 0.00130 2.61372 R2 6.15270 -0.00100 0.00000 -0.25156 -0.25158 5.90112 R3 2.02659 0.00048 0.00000 -0.00069 -0.00069 2.02590 R4 2.02493 0.00016 0.00000 0.00005 0.00005 2.02498 R5 2.60323 -0.00223 0.00000 -0.00548 -0.00552 2.59771 R6 2.03670 -0.00022 0.00000 0.00014 0.00014 2.03683 R7 6.61400 -0.01626 0.00000 0.13616 0.13617 6.75017 R8 2.02508 0.00030 0.00000 -0.00048 -0.00048 2.02460 R9 2.02682 -0.00019 0.00000 0.00069 0.00069 2.02751 R10 2.61843 -0.00113 0.00000 0.00663 0.00660 2.62502 R11 2.02318 0.00030 0.00000 0.00024 0.00024 2.02342 R12 2.02608 0.00036 0.00000 0.00021 0.00021 2.02629 R13 2.59611 -0.00184 0.00000 -0.01232 -0.01226 2.58385 R14 2.03604 -0.00007 0.00000 -0.00043 -0.00043 2.03561 R15 2.02886 -0.00026 0.00000 0.00014 0.00014 2.02900 R16 2.02553 0.00020 0.00000 -0.00027 -0.00027 2.02526 A1 0.97051 0.00239 0.00000 0.03932 0.03987 1.01037 A2 2.09151 -0.00078 0.00000 -0.01157 -0.01245 2.07905 A3 2.13698 -0.00116 0.00000 -0.01235 -0.01362 2.12336 A4 2.32301 0.00265 0.00000 0.00618 0.00620 2.32921 A5 1.66916 -0.00092 0.00000 0.00857 0.00906 1.67822 A6 2.01853 0.00045 0.00000 0.00385 0.00303 2.02156 A7 2.19860 -0.00460 0.00000 -0.00137 -0.00110 2.19750 A8 2.02903 0.00205 0.00000 -0.00453 -0.00491 2.02412 A9 2.02843 0.00223 0.00000 -0.00192 -0.00237 2.02606 A10 0.91466 0.00388 0.00000 -0.03087 -0.03058 0.88408 A11 2.11025 -0.00048 0.00000 -0.00684 -0.00643 2.10383 A12 2.10953 -0.00030 0.00000 -0.00436 -0.00440 2.10513 A13 2.33054 0.00162 0.00000 0.01635 0.01565 2.34618 A14 1.64850 -0.00157 0.00000 0.00799 0.00778 1.65628 A15 2.04122 -0.00010 0.00000 0.00966 0.00925 2.05048 A16 0.91527 0.00425 0.00000 -0.01477 -0.01393 0.90134 A17 1.66162 -0.00045 0.00000 0.01593 0.01487 1.67649 A18 2.29202 0.00253 0.00000 0.03396 0.03272 2.32474 A19 2.14503 -0.00077 0.00000 -0.00177 -0.00235 2.14268 A20 2.07873 -0.00006 0.00000 -0.02988 -0.02923 2.04950 A21 2.04554 -0.00043 0.00000 0.02062 0.01829 2.06383 A22 2.18933 -0.00455 0.00000 -0.00465 -0.00515 2.18418 A23 2.02338 0.00231 0.00000 0.00113 0.00133 2.02471 A24 2.04065 0.00192 0.00000 0.00053 0.00075 2.04140 A25 0.97481 0.00215 0.00000 0.01169 0.01202 0.98683 A26 1.63357 -0.00162 0.00000 0.01348 0.01348 1.64705 A27 2.36066 0.00193 0.00000 0.01649 0.01640 2.37705 A28 2.09105 -0.00010 0.00000 -0.01761 -0.01843 2.07262 A29 2.13583 -0.00114 0.00000 -0.00896 -0.00941 2.12642 A30 2.01460 0.00043 0.00000 0.00693 0.00577 2.02037 D1 1.03065 -0.00466 0.00000 0.00470 0.00438 1.03503 D2 -1.85218 -0.00359 0.00000 0.04165 0.04130 -1.81088 D3 -3.08503 -0.00050 0.00000 0.02636 0.02626 -3.05877 D4 0.31533 0.00057 0.00000 0.06331 0.06318 0.37851 D5 -0.24165 -0.00644 0.00000 -0.05380 -0.05355 -0.29520 D6 -3.12448 -0.00537 0.00000 -0.01685 -0.01663 -3.14111 D7 -3.08527 -0.00030 0.00000 0.01422 0.01394 -3.07134 D8 1.03368 -0.00060 0.00000 0.05146 0.05140 1.08508 D9 -1.27751 -0.00100 0.00000 0.00358 0.00327 -1.27424 D10 1.44092 0.00026 0.00000 0.00202 0.00193 1.44285 D11 -0.72331 -0.00004 0.00000 0.03926 0.03939 -0.68392 D12 -3.03450 -0.00044 0.00000 -0.00862 -0.00874 -3.04324 D13 -0.88877 -0.00195 0.00000 -0.02273 -0.02270 -0.91148 D14 -3.05300 -0.00226 0.00000 0.01451 0.01476 -3.03824 D15 0.91899 -0.00266 0.00000 -0.03337 -0.03337 0.88562 D16 -0.94209 0.00315 0.00000 0.05075 0.05080 -0.89128 D17 -3.09781 0.00003 0.00000 0.03266 0.03255 -3.06526 D18 0.27534 0.00458 0.00000 0.03933 0.03927 0.31461 D19 1.94082 0.00206 0.00000 0.01347 0.01351 1.95433 D20 -0.21490 -0.00106 0.00000 -0.00462 -0.00474 -0.21965 D21 -3.12494 0.00349 0.00000 0.00205 0.00198 -3.12296 D22 -3.09125 -0.00020 0.00000 0.00502 0.00515 -3.08610 D23 -0.85423 -0.00292 0.00000 -0.00461 -0.00488 -0.85912 D24 1.47980 -0.00178 0.00000 0.08294 0.08374 1.56354 D25 -1.35696 0.00130 0.00000 -0.04134 -0.04156 -1.39852 D26 0.88005 -0.00142 0.00000 -0.05096 -0.05159 0.82846 D27 -3.06910 -0.00028 0.00000 0.03659 0.03703 -3.03206 D28 0.99069 0.00060 0.00000 0.00367 0.00368 0.99437 D29 -3.05548 -0.00212 0.00000 -0.00596 -0.00635 -3.06184 D30 -0.72145 -0.00098 0.00000 0.08159 0.08227 -0.63918 D31 0.98213 -0.00327 0.00000 -0.02149 -0.02132 0.96081 D32 -1.89025 -0.00224 0.00000 -0.00846 -0.00831 -1.89856 D33 -0.21910 -0.00760 0.00000 -0.03431 -0.03401 -0.25312 D34 -3.09148 -0.00656 0.00000 -0.02128 -0.02100 -3.11249 D35 3.10595 0.00074 0.00000 0.03586 0.03556 3.14151 D36 0.23357 0.00178 0.00000 0.04889 0.04857 0.28214 D37 -0.98544 0.00470 0.00000 0.00062 0.00068 -0.98476 D38 0.27938 0.00419 0.00000 0.04552 0.04524 0.32462 D39 3.10065 0.00124 0.00000 -0.02668 -0.02646 3.07418 D40 1.88456 0.00370 0.00000 -0.01245 -0.01237 1.87218 D41 -3.13380 0.00319 0.00000 0.03244 0.03219 -3.10162 D42 -0.31254 0.00024 0.00000 -0.03975 -0.03952 -0.35205 Item Value Threshold Converged? Maximum Force 0.016255 0.000450 NO RMS Force 0.002996 0.000300 NO Maximum Displacement 0.146296 0.001800 NO RMS Displacement 0.043117 0.001200 NO Predicted change in Energy= 2.428823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484030 0.089964 0.421206 2 6 0 1.089731 -0.451474 -0.788918 3 6 0 0.358299 0.190928 -1.759480 4 6 0 -0.312462 -0.142092 1.733170 5 6 0 -1.096899 0.461373 0.758444 6 6 0 -1.521724 -0.140031 -0.393677 7 1 0 2.118784 -0.483580 1.067307 8 1 0 1.133864 -1.525927 -0.862092 9 1 0 -1.157506 1.536083 0.799454 10 1 0 -1.508930 -1.212084 -0.451735 11 1 0 -2.176639 0.355897 -1.081955 12 1 0 1.475743 1.147551 0.593564 13 1 0 0.039742 -0.333610 -2.637669 14 1 0 0.280059 1.260963 -1.766161 15 1 0 -0.155936 -1.200392 1.777856 16 1 0 -0.050196 0.446359 2.590316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383122 0.000000 3 C 2.456187 1.374650 0.000000 4 C 2.236623 2.902204 3.572034 0.000000 5 C 2.629234 2.830013 2.920734 1.389101 0.000000 6 C 3.122738 2.659495 2.347220 2.446589 1.367314 7 H 1.072060 2.122628 3.397792 2.543805 3.365851 8 H 2.092982 1.077846 2.086719 3.277536 3.398795 9 H 3.035136 3.394611 3.264239 2.098141 1.077198 10 H 3.378634 2.728601 2.676787 2.711130 2.105888 11 H 3.966196 3.377409 2.629100 3.412928 2.136360 12 H 1.071572 2.148754 2.775000 2.481845 2.667679 13 H 3.409120 2.129378 1.071371 4.389187 3.668452 14 H 2.757782 2.131434 1.072913 3.816407 2.984793 15 H 2.488977 2.949728 3.835747 1.070746 2.164735 16 H 2.680654 3.677602 4.376395 1.072267 2.109873 6 7 8 9 10 6 C 0.000000 7 H 3.937741 0.000000 8 H 3.031875 2.403984 0.000000 9 H 2.089396 3.858091 4.169775 0.000000 10 H 1.073700 3.999815 2.692815 3.039967 0.000000 11 H 1.071720 4.875932 3.814319 2.443599 1.817024 12 H 3.408420 1.816184 3.063218 2.669710 3.945733 13 H 2.740648 4.251089 2.402373 4.091818 2.819293 14 H 2.663254 3.801695 3.051734 2.953755 3.323276 15 H 2.775842 2.488585 2.956160 3.073875 2.608027 16 H 3.378381 2.808704 4.148618 2.370826 3.759310 11 12 13 14 15 11 H 0.000000 12 H 4.095605 0.000000 13 H 2.794281 3.833642 0.000000 14 H 2.706039 2.647797 1.833014 0.000000 15 H 3.831944 3.094796 4.504050 4.336867 0.000000 16 H 4.244469 2.609057 5.286612 4.444270 1.839310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263993 -1.507122 -0.221266 2 6 0 -1.209814 -0.661293 0.329207 3 6 0 -1.720343 0.470328 -0.261095 4 6 0 1.685363 -0.498722 0.209577 5 6 0 1.191927 0.679147 -0.337001 6 6 0 0.307812 1.522060 0.277316 7 1 0 0.002134 -2.403716 0.302766 8 1 0 -1.360804 -0.750362 1.392702 9 1 0 1.321305 0.797173 -1.399868 10 1 0 0.184255 1.454507 1.341742 11 1 0 0.007922 2.449389 -0.168454 12 1 0 -0.040790 -1.495204 -1.269267 13 1 0 -2.400616 1.103082 0.272465 14 1 0 -1.626300 0.624830 -1.318651 15 1 0 1.591829 -0.739097 1.248792 16 1 0 2.375352 -1.066987 -0.382662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6744978 3.5143360 2.3094602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1906709068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.596624097 A.U. after 14 cycles Convg = 0.5031D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008859706 -0.000221515 0.018316897 2 6 0.004621999 -0.005243247 -0.009010549 3 6 -0.006042662 -0.006530170 0.029137704 4 6 0.022037243 0.009304448 -0.034329719 5 6 -0.015348821 0.002393392 -0.000316821 6 6 -0.001434105 0.000394613 -0.000356973 7 1 0.003520142 0.001369834 -0.000390847 8 1 0.006999876 0.000593822 -0.003562723 9 1 -0.006631929 -0.000371014 0.004428214 10 1 -0.000909915 0.000110047 -0.002749095 11 1 -0.000108114 0.001845274 0.000599314 12 1 0.007605675 0.001424341 -0.005669846 13 1 -0.000603613 0.000708482 -0.000823353 14 1 0.000533163 -0.000397836 -0.001998088 15 1 -0.009776600 -0.001401490 0.004540821 16 1 0.004397368 -0.003978979 0.002185065 ------------------------------------------------------------------- Cartesian Forces: Max 0.034329719 RMS 0.008985212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020762256 RMS 0.003840800 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06823 0.00213 0.00992 0.01642 0.01707 Eigenvalues --- 0.02090 0.02159 0.02416 0.02478 0.02670 Eigenvalues --- 0.02980 0.03527 0.03996 0.04732 0.06212 Eigenvalues --- 0.07045 0.08969 0.09362 0.09898 0.11734 Eigenvalues --- 0.11954 0.12395 0.13535 0.13783 0.15440 Eigenvalues --- 0.15511 0.18783 0.21448 0.36030 0.36032 Eigenvalues --- 0.36034 0.36050 0.36056 0.36059 0.36059 Eigenvalues --- 0.36069 0.36369 0.36374 0.36654 0.38320 Eigenvalues --- 0.39936 0.408201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D3 A16 D39 D37 1 0.24608 0.22229 0.21201 0.20864 0.20629 D28 D4 D42 A10 D40 1 0.20306 0.19857 0.18826 -0.18626 0.18591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03487 0.10998 0.01314 -0.06823 2 R2 -0.63552 -0.05709 -0.02167 0.00213 3 R3 0.00212 0.00077 0.00031 0.00992 4 R4 0.00185 0.00225 -0.00171 0.01642 5 R5 -0.03720 -0.08679 0.00350 0.01707 6 R6 -0.00005 0.00056 0.00086 0.02090 7 R7 0.67246 -0.04898 0.00378 0.02159 8 R8 -0.00134 -0.00117 0.00888 0.02416 9 R9 -0.00110 0.00223 -0.00291 0.02478 10 R10 -0.03512 0.09144 0.00561 0.02670 11 R11 -0.00099 -0.00126 -0.01061 0.02980 12 R12 -0.00138 0.00099 -0.01054 0.03527 13 R13 0.03944 -0.10393 0.01028 0.03996 14 R14 -0.00001 0.00155 0.00396 0.04732 15 R15 0.00175 0.00195 0.00121 0.06212 16 R16 0.00214 -0.00050 -0.00246 0.07045 17 A1 0.08392 0.17061 0.00463 0.08969 18 A2 -0.00136 -0.05113 0.00198 0.09362 19 A3 -0.00539 -0.03825 0.00150 0.09898 20 A4 -0.02547 -0.00743 0.00064 0.11734 21 A5 0.00827 0.08186 0.00032 0.11954 22 A6 -0.01564 -0.01758 0.00001 0.12395 23 A7 -0.00157 -0.00689 -0.00040 0.13535 24 A8 0.00564 -0.00718 0.00030 0.13783 25 A9 -0.00190 0.01913 0.00104 0.15440 26 A10 -0.07005 -0.18626 -0.00036 0.15511 27 A11 -0.00848 0.07305 -0.00039 0.18783 28 A12 0.00660 -0.03696 -0.00810 0.21448 29 A13 0.02071 0.04677 0.00034 0.36030 30 A14 -0.00295 -0.00228 0.00044 0.36032 31 A15 0.01307 -0.00563 -0.00023 0.36034 32 A16 -0.06845 0.21201 0.00040 0.36050 33 A17 -0.00429 0.04144 0.00064 0.36056 34 A18 0.02029 -0.02175 0.00080 0.36059 35 A19 0.00445 0.00167 0.00019 0.36059 36 A20 -0.00560 -0.06553 0.00046 0.36069 37 A21 0.01283 -0.00199 0.00006 0.36369 38 A22 -0.00897 -0.03605 -0.00017 0.36374 39 A23 0.00238 0.00092 0.00205 0.36654 40 A24 0.00847 0.03006 -0.00029 0.38320 41 A25 0.08497 -0.14280 -0.00130 0.39936 42 A26 0.01089 -0.03583 0.00717 0.40820 43 A27 -0.02824 0.04740 0.000001000.00000 44 A28 -0.00421 -0.00926 0.000001000.00000 45 A29 -0.00374 0.05951 0.000001000.00000 46 A30 -0.01542 0.00129 0.000001000.00000 47 D1 0.07927 0.17168 0.000001000.00000 48 D2 0.07063 0.14795 0.000001000.00000 49 D3 0.06900 0.22229 0.000001000.00000 50 D4 0.06036 0.19857 0.000001000.00000 51 D5 -0.00298 -0.10965 0.000001000.00000 52 D6 -0.01162 -0.13337 0.000001000.00000 53 D7 -0.00586 0.15405 0.000001000.00000 54 D8 0.03456 0.09358 0.000001000.00000 55 D9 0.07885 0.09207 0.000001000.00000 56 D10 -0.08587 0.08143 0.000001000.00000 57 D11 -0.04545 0.02096 0.000001000.00000 58 D12 -0.00116 0.01946 0.000001000.00000 59 D13 -0.04237 0.00226 0.000001000.00000 60 D14 -0.00195 -0.05822 0.000001000.00000 61 D15 0.04234 -0.05972 0.000001000.00000 62 D16 0.06062 0.14653 0.000001000.00000 63 D17 0.03928 0.15692 0.000001000.00000 64 D18 -0.01770 0.00735 0.000001000.00000 65 D19 0.07039 0.16636 0.000001000.00000 66 D20 0.04906 0.17675 0.000001000.00000 67 D21 -0.00793 0.02718 0.000001000.00000 68 D22 0.00191 0.24608 0.000001000.00000 69 D23 0.04445 0.10954 0.000001000.00000 70 D24 0.08651 0.14315 0.000001000.00000 71 D25 -0.08852 0.16164 0.000001000.00000 72 D26 -0.04598 0.02511 0.000001000.00000 73 D27 -0.00391 0.05871 0.000001000.00000 74 D28 -0.04464 0.20306 0.000001000.00000 75 D29 -0.00210 0.06652 0.000001000.00000 76 D30 0.03996 0.10013 0.000001000.00000 77 D31 -0.06385 0.10960 0.000001000.00000 78 D32 -0.07327 0.12549 0.000001000.00000 79 D33 0.01510 -0.16348 0.000001000.00000 80 D34 0.00568 -0.14759 0.000001000.00000 81 D35 -0.04003 0.13830 0.000001000.00000 82 D36 -0.04945 0.15419 0.000001000.00000 83 D37 -0.08104 0.20629 0.000001000.00000 84 D38 0.00110 0.05707 0.000001000.00000 85 D39 -0.07109 0.20864 0.000001000.00000 86 D40 -0.07245 0.18591 0.000001000.00000 87 D41 0.00969 0.03670 0.000001000.00000 88 D42 -0.06250 0.18826 0.000001000.00000 RFO step: Lambda0=2.442548020D-03 Lambda=-2.60433360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05332342 RMS(Int)= 0.00614513 Iteration 2 RMS(Cart)= 0.00891210 RMS(Int)= 0.00059373 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00059364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 0.00639 0.00000 -0.00411 -0.00387 2.60985 R2 5.90112 0.01036 0.00000 0.08216 0.08203 5.98315 R3 2.02590 0.00112 0.00000 0.00296 0.00296 2.02886 R4 2.02498 0.00043 0.00000 0.00114 0.00114 2.02612 R5 2.59771 -0.00274 0.00000 0.01191 0.01272 2.61043 R6 2.03683 -0.00006 0.00000 -0.00078 -0.00078 2.03606 R7 6.75017 -0.02076 0.00000 -0.25728 -0.25800 6.49216 R8 2.02460 0.00051 0.00000 0.00181 0.00181 2.02640 R9 2.02751 -0.00042 0.00000 -0.00112 -0.00112 2.02640 R10 2.62502 0.00354 0.00000 -0.01105 -0.01024 2.61478 R11 2.02342 0.00015 0.00000 0.00066 0.00066 2.02408 R12 2.02629 0.00064 0.00000 0.00137 0.00137 2.02766 R13 2.58385 -0.00401 0.00000 0.01695 0.01717 2.60102 R14 2.03561 0.00017 0.00000 -0.00058 -0.00058 2.03503 R15 2.02900 0.00003 0.00000 0.00027 0.00027 2.02927 R16 2.02526 0.00054 0.00000 0.00217 0.00217 2.02742 A1 1.01037 0.00324 0.00000 -0.01095 -0.01025 1.00013 A2 2.07905 -0.00154 0.00000 -0.00169 -0.00158 2.07747 A3 2.12336 -0.00025 0.00000 -0.00601 -0.00613 2.11724 A4 2.32921 0.00325 0.00000 0.05688 0.05615 2.38536 A5 1.67822 -0.00010 0.00000 -0.01072 -0.01090 1.66732 A6 2.02156 -0.00072 0.00000 -0.00728 -0.00814 2.01342 A7 2.19750 -0.00527 0.00000 -0.02609 -0.02481 2.17270 A8 2.02412 0.00256 0.00000 0.00957 0.00838 2.03250 A9 2.02606 0.00253 0.00000 0.00646 0.00562 2.03168 A10 0.88408 0.00199 0.00000 0.06974 0.07017 0.95425 A11 2.10383 0.00099 0.00000 -0.01275 -0.01461 2.08922 A12 2.10513 -0.00064 0.00000 0.00317 0.00150 2.10663 A13 2.34618 0.00184 0.00000 0.01666 0.01688 2.36306 A14 1.65628 -0.00145 0.00000 -0.00264 -0.00244 1.65384 A15 2.05048 -0.00082 0.00000 -0.01001 -0.01069 2.03979 A16 0.90134 0.00794 0.00000 0.02646 0.02733 0.92866 A17 1.67649 -0.00089 0.00000 -0.00443 -0.00463 1.67186 A18 2.32474 0.00087 0.00000 0.03243 0.03225 2.35699 A19 2.14268 -0.00025 0.00000 -0.01603 -0.01678 2.12590 A20 2.04950 -0.00102 0.00000 0.01113 0.00983 2.05933 A21 2.06383 -0.00068 0.00000 -0.01080 -0.01117 2.05265 A22 2.18418 -0.00582 0.00000 -0.02307 -0.02325 2.16092 A23 2.02471 0.00179 0.00000 0.00396 0.00392 2.02862 A24 2.04140 0.00351 0.00000 0.00950 0.00906 2.05046 A25 0.98683 -0.00107 0.00000 0.02232 0.02284 1.00967 A26 1.64705 -0.00209 0.00000 0.00101 0.00123 1.64828 A27 2.37705 0.00349 0.00000 0.03780 0.03732 2.41438 A28 2.07262 0.00031 0.00000 0.00388 0.00339 2.07602 A29 2.12642 0.00077 0.00000 -0.01457 -0.01553 2.11090 A30 2.02037 -0.00091 0.00000 -0.01305 -0.01381 2.00656 D1 1.03503 -0.00347 0.00000 -0.12355 -0.12292 0.91210 D2 -1.81088 -0.00330 0.00000 -0.08435 -0.08376 -1.89464 D3 -3.05877 0.00179 0.00000 -0.05702 -0.05694 -3.11571 D4 0.37851 0.00196 0.00000 -0.01782 -0.01778 0.36073 D5 -0.29520 -0.00608 0.00000 -0.10448 -0.10421 -0.39941 D6 -3.14111 -0.00591 0.00000 -0.06528 -0.06505 3.07703 D7 -3.07134 -0.00011 0.00000 -0.04326 -0.04393 -3.11526 D8 1.08508 -0.00237 0.00000 -0.04018 -0.04018 1.04490 D9 -1.27424 -0.00146 0.00000 -0.06134 -0.06138 -1.33562 D10 1.44285 0.00086 0.00000 -0.00603 -0.00629 1.43656 D11 -0.68392 -0.00140 0.00000 -0.00294 -0.00255 -0.68647 D12 -3.04324 -0.00050 0.00000 -0.02410 -0.02375 -3.06699 D13 -0.91148 -0.00129 0.00000 -0.04008 -0.04074 -0.95221 D14 -3.03824 -0.00355 0.00000 -0.03699 -0.03699 -3.07523 D15 0.88562 -0.00264 0.00000 -0.05815 -0.05819 0.82743 D16 -0.89128 0.00301 0.00000 0.02672 0.02762 -0.86367 D17 -3.06526 0.00089 0.00000 -0.01306 -0.01310 -3.07836 D18 0.31461 0.00328 0.00000 0.08500 0.08512 0.39973 D19 1.95433 0.00284 0.00000 -0.01207 -0.01111 1.94322 D20 -0.21965 0.00073 0.00000 -0.05185 -0.05183 -0.27148 D21 -3.12296 0.00311 0.00000 0.04622 0.04639 -3.07657 D22 -3.08610 0.00060 0.00000 -0.06389 -0.06315 3.13393 D23 -0.85912 -0.00270 0.00000 -0.09422 -0.09366 -0.95278 D24 1.56354 -0.00425 0.00000 -0.08099 -0.08092 1.48262 D25 -1.39852 0.00263 0.00000 -0.03362 -0.03306 -1.43158 D26 0.82846 -0.00067 0.00000 -0.06396 -0.06357 0.76489 D27 -3.03206 -0.00223 0.00000 -0.05073 -0.05083 -3.08289 D28 0.99437 0.00109 0.00000 -0.03635 -0.03645 0.95791 D29 -3.06184 -0.00221 0.00000 -0.06668 -0.06696 -3.12880 D30 -0.63918 -0.00377 0.00000 -0.05345 -0.05422 -0.69340 D31 0.96081 -0.00178 0.00000 -0.07823 -0.07859 0.88222 D32 -1.89856 -0.00032 0.00000 -0.03989 -0.04069 -1.93926 D33 -0.25312 -0.00841 0.00000 -0.11447 -0.11444 -0.36756 D34 -3.11249 -0.00695 0.00000 -0.07613 -0.07655 3.09415 D35 3.14151 0.00058 0.00000 -0.04139 -0.04093 3.10058 D36 0.28214 0.00205 0.00000 -0.00305 -0.00303 0.27911 D37 -0.98476 0.00724 0.00000 0.05578 0.05432 -0.93045 D38 0.32462 0.00324 0.00000 0.07061 0.07011 0.39473 D39 3.07418 0.00352 0.00000 -0.00207 -0.00236 3.07182 D40 1.87218 0.00550 0.00000 0.01625 0.01516 1.88734 D41 -3.10162 0.00149 0.00000 0.03108 0.03095 -3.07067 D42 -0.35205 0.00178 0.00000 -0.04161 -0.04152 -0.39358 Item Value Threshold Converged? Maximum Force 0.020762 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.164960 0.001800 NO RMS Displacement 0.056588 0.001200 NO Predicted change in Energy=-1.222098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528998 0.090905 0.430042 2 6 0 1.129015 -0.467561 -0.768079 3 6 0 0.298067 0.152173 -1.681130 4 6 0 -0.316751 -0.138725 1.686372 5 6 0 -1.121942 0.481608 0.747524 6 6 0 -1.510204 -0.104679 -0.435691 7 1 0 2.197390 -0.460123 1.064311 8 1 0 1.221157 -1.537660 -0.853304 9 1 0 -1.198244 1.553371 0.819606 10 1 0 -1.506490 -1.175894 -0.510718 11 1 0 -2.187360 0.393628 -1.102168 12 1 0 1.526081 1.152780 0.578293 13 1 0 -0.010941 -0.375542 -2.561990 14 1 0 0.201998 1.220064 -1.697163 15 1 0 -0.211092 -1.203938 1.723896 16 1 0 -0.039719 0.419522 2.559830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381073 0.000000 3 C 2.444584 1.381378 0.000000 4 C 2.244523 2.867526 3.435505 0.000000 5 C 2.698319 2.874853 2.832545 1.383684 0.000000 6 C 3.166148 2.684706 2.210642 2.434880 1.376400 7 H 1.073628 2.121116 3.394080 2.609820 3.464849 8 H 2.096178 1.077435 2.095931 3.282093 3.482844 9 H 3.119041 3.467138 3.233571 2.095591 1.076891 10 H 3.421110 2.741142 2.527856 2.705254 2.116214 11 H 4.031206 3.442616 2.563366 3.399784 2.136402 12 H 1.072178 2.143801 2.759388 2.508357 2.736994 13 H 3.397239 2.127459 1.072326 4.265932 3.594705 14 H 2.749714 2.137904 1.072323 3.682895 2.876565 15 H 2.525587 2.923710 3.700336 1.071098 2.150353 16 H 2.665494 3.637009 4.262782 1.072993 2.111756 6 7 8 9 10 6 C 0.000000 7 H 4.015296 0.000000 8 H 3.112582 2.406525 0.000000 9 H 2.102908 3.955296 4.266919 0.000000 10 H 1.073845 4.088003 2.772778 3.051830 0.000000 11 H 1.072866 4.964731 3.925531 2.452870 1.810192 12 H 3.439243 1.813374 3.062828 2.764173 3.975569 13 H 2.615780 4.246638 2.405866 4.070084 2.661757 14 H 2.505572 3.798730 3.058729 2.899292 3.172884 15 H 2.749523 2.605590 2.967266 3.065121 2.583088 16 H 3.377907 2.831079 4.131567 2.378271 3.758328 11 12 13 14 15 11 H 0.000000 12 H 4.146071 0.000000 13 H 2.731209 3.815701 0.000000 14 H 2.597315 2.633519 1.827355 0.000000 15 H 3.800591 3.143930 4.369796 4.213083 0.000000 16 H 4.245381 2.629807 5.183241 4.338350 1.834060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453467 -1.504832 -0.245358 2 6 0 -1.293807 -0.558015 0.306665 3 6 0 -1.550797 0.679620 -0.250491 4 6 0 1.570923 -0.667313 0.242795 5 6 0 1.278517 0.562955 -0.318917 6 6 0 0.441677 1.489803 0.259986 7 1 0 -0.335588 -2.449534 0.250949 8 1 0 -1.516954 -0.667215 1.355066 9 1 0 1.482287 0.666235 -1.371298 10 1 0 0.274625 1.448750 1.319963 11 1 0 0.296536 2.455520 -0.184275 12 1 0 -0.226459 -1.505112 -1.293228 13 1 0 -2.171744 1.379560 0.273332 14 1 0 -1.410480 0.847220 -1.300300 15 1 0 1.443677 -0.854453 1.289713 16 1 0 2.205827 -1.334277 -0.307995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780577 3.6519365 2.3348678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8506422490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607973836 A.U. after 14 cycles Convg = 0.4664D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004261700 -0.002898098 0.002768913 2 6 0.005289763 -0.002949356 0.005005496 3 6 -0.016000958 -0.002380945 0.022852602 4 6 0.007791722 0.009525621 -0.023714262 5 6 0.000039914 0.001493505 0.007224086 6 6 0.005298911 -0.003503979 -0.011552131 7 1 -0.000220408 0.000594132 0.001325754 8 1 0.005883678 0.000835036 -0.003365825 9 1 -0.006416062 -0.000486759 0.002800398 10 1 -0.002757252 0.000070563 0.000200945 11 1 -0.000323111 0.001426890 0.000445045 12 1 0.003380658 0.000499248 -0.003451989 13 1 -0.000459729 0.001452969 -0.001363723 14 1 0.003729455 0.000215102 -0.003273751 15 1 -0.004516065 -0.000467918 0.002595891 16 1 0.003541183 -0.003426013 0.001502551 ------------------------------------------------------------------- Cartesian Forces: Max 0.023714262 RMS 0.006513315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018113108 RMS 0.002868269 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07381 0.00718 0.00965 0.01667 0.01714 Eigenvalues --- 0.02182 0.02260 0.02361 0.02601 0.02690 Eigenvalues --- 0.03064 0.03520 0.03941 0.04872 0.06205 Eigenvalues --- 0.06894 0.08781 0.09218 0.09522 0.11592 Eigenvalues --- 0.12243 0.12511 0.13292 0.13957 0.15252 Eigenvalues --- 0.15333 0.18998 0.21544 0.36030 0.36032 Eigenvalues --- 0.36034 0.36051 0.36056 0.36059 0.36060 Eigenvalues --- 0.36070 0.36369 0.36375 0.37072 0.38405 Eigenvalues --- 0.39943 0.412471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D3 D1 D39 D42 1 0.25503 0.22783 0.21515 0.21175 0.21103 D28 A10 A16 D20 D37 1 0.20495 -0.20193 0.20142 0.19390 0.18232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03542 0.10834 -0.00534 -0.07381 2 R2 -0.64387 0.00923 -0.01705 0.00718 3 R3 0.00190 -0.00009 0.00230 0.00965 4 R4 0.00166 0.00180 -0.00204 0.01667 5 R5 -0.03419 -0.09787 0.00263 0.01714 6 R6 -0.00002 0.00076 -0.00007 0.02182 7 R7 0.66845 0.04778 -0.00249 0.02260 8 R8 -0.00152 -0.00210 0.00546 0.02361 9 R9 -0.00121 0.00217 -0.00246 0.02601 10 R10 -0.03561 0.08801 -0.00162 0.02690 11 R11 -0.00117 -0.00150 -0.00867 0.03064 12 R12 -0.00153 0.00025 -0.00582 0.03520 13 R13 0.03629 -0.11458 0.00846 0.03941 14 R14 0.00000 0.00172 0.00179 0.04872 15 R15 0.00161 0.00161 0.00093 0.06205 16 R16 0.00193 -0.00187 -0.00301 0.06894 17 A1 0.07978 0.16181 0.00013 0.08781 18 A2 -0.00180 -0.05552 0.00049 0.09218 19 A3 -0.00757 -0.02790 0.00056 0.09522 20 A4 -0.02238 -0.03266 0.00124 0.11592 21 A5 0.00677 0.07546 0.00023 0.12243 22 A6 -0.01487 -0.01646 -0.00042 0.12511 23 A7 -0.00203 0.00359 -0.00002 0.13292 24 A8 0.00785 -0.00742 -0.00009 0.13957 25 A9 -0.00410 0.01749 -0.00004 0.15252 26 A10 -0.07281 -0.20193 -0.00015 0.15333 27 A11 -0.00610 0.08307 0.00565 0.18998 28 A12 0.00867 -0.02763 0.00032 0.21544 29 A13 0.01923 0.02978 0.00022 0.36030 30 A14 -0.00377 -0.00876 0.00005 0.36032 31 A15 0.01472 0.00168 -0.00035 0.36034 32 A16 -0.07199 0.20142 0.00010 0.36051 33 A17 -0.00433 0.04029 0.00047 0.36056 34 A18 0.01853 -0.04751 0.00025 0.36059 35 A19 0.00677 0.00604 0.00005 0.36060 36 A20 -0.00370 -0.06862 0.00036 0.36070 37 A21 0.01351 -0.00436 0.00006 0.36369 38 A22 -0.00242 -0.02346 -0.00010 0.36375 39 A23 -0.00319 -0.00300 0.00640 0.37072 40 A24 0.00715 0.02625 0.00014 0.38405 41 A25 0.08064 -0.14985 -0.00041 0.39943 42 A26 0.00938 -0.04503 0.00860 0.41247 43 A27 -0.02485 0.02497 0.000001000.00000 44 A28 -0.00706 0.00212 0.000001000.00000 45 A29 -0.00426 0.07041 0.000001000.00000 46 A30 -0.01526 0.00974 0.000001000.00000 47 D1 0.07457 0.21515 0.000001000.00000 48 D2 0.06915 0.16414 0.000001000.00000 49 D3 0.06366 0.22783 0.000001000.00000 50 D4 0.05824 0.17682 0.000001000.00000 51 D5 -0.00516 -0.04532 0.000001000.00000 52 D6 -0.01058 -0.09633 0.000001000.00000 53 D7 -0.00043 0.16929 0.000001000.00000 54 D8 0.03852 0.09126 0.000001000.00000 55 D9 0.08487 0.11670 0.000001000.00000 56 D10 -0.08575 0.08188 0.000001000.00000 57 D11 -0.04680 0.00385 0.000001000.00000 58 D12 -0.00046 0.02929 0.000001000.00000 59 D13 -0.03968 0.03052 0.000001000.00000 60 D14 -0.00073 -0.04751 0.000001000.00000 61 D15 0.04562 -0.02207 0.000001000.00000 62 D16 0.05858 0.10946 0.000001000.00000 63 D17 0.04517 0.14722 0.000001000.00000 64 D18 -0.01686 -0.04907 0.000001000.00000 65 D19 0.06607 0.15615 0.000001000.00000 66 D20 0.05265 0.19390 0.000001000.00000 67 D21 -0.00937 -0.00238 0.000001000.00000 68 D22 0.00003 0.25503 0.000001000.00000 69 D23 0.04252 0.14512 0.000001000.00000 70 D24 0.08622 0.14042 0.000001000.00000 71 D25 -0.08719 0.17968 0.000001000.00000 72 D26 -0.04470 0.06977 0.000001000.00000 73 D27 -0.00100 0.06507 0.000001000.00000 74 D28 -0.04247 0.20495 0.000001000.00000 75 D29 0.00001 0.09503 0.000001000.00000 76 D30 0.04372 0.09033 0.000001000.00000 77 D31 -0.06252 0.14482 0.000001000.00000 78 D32 -0.06934 0.14051 0.000001000.00000 79 D33 0.01584 -0.09298 0.000001000.00000 80 D34 0.00903 -0.09729 0.000001000.00000 81 D35 -0.04458 0.14234 0.000001000.00000 82 D36 -0.05139 0.13804 0.000001000.00000 83 D37 -0.07331 0.18232 0.000001000.00000 84 D38 0.00394 0.00913 0.000001000.00000 85 D39 -0.06483 0.21175 0.000001000.00000 86 D40 -0.06819 0.18161 0.000001000.00000 87 D41 0.00907 0.00842 0.000001000.00000 88 D42 -0.05970 0.21103 0.000001000.00000 RFO step: Lambda0=3.849591417D-04 Lambda=-1.74660793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.03711753 RMS(Int)= 0.00787703 Iteration 2 RMS(Cart)= 0.01214309 RMS(Int)= 0.00031649 Iteration 3 RMS(Cart)= 0.00002449 RMS(Int)= 0.00031595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60985 -0.00205 0.00000 0.00686 0.00689 2.61675 R2 5.98315 0.00070 0.00000 -0.05474 -0.05464 5.92851 R3 2.02886 0.00034 0.00000 0.00147 0.00147 2.03033 R4 2.02612 0.00001 0.00000 0.00096 0.00096 2.02709 R5 2.61043 0.00653 0.00000 0.00807 0.00805 2.61848 R6 2.03606 -0.00006 0.00000 -0.00045 -0.00045 2.03561 R7 6.49216 -0.01811 0.00000 -0.27492 -0.27503 6.21713 R8 2.02640 0.00054 0.00000 0.00190 0.00190 2.02831 R9 2.02640 -0.00007 0.00000 0.00047 0.00047 2.02686 R10 2.61478 -0.00028 0.00000 0.00796 0.00794 2.62272 R11 2.02408 0.00011 0.00000 0.00057 0.00057 2.02465 R12 2.02766 0.00035 0.00000 0.00141 0.00141 2.02908 R13 2.60102 0.00812 0.00000 0.01148 0.01152 2.61253 R14 2.03503 0.00016 0.00000 0.00007 0.00007 2.03510 R15 2.02927 -0.00009 0.00000 0.00040 0.00040 2.02967 R16 2.02742 0.00059 0.00000 0.00268 0.00268 2.03010 A1 1.00013 -0.00378 0.00000 0.00072 0.00076 1.00088 A2 2.07747 0.00279 0.00000 0.01114 0.01069 2.08816 A3 2.11724 -0.00181 0.00000 -0.01801 -0.01821 2.09903 A4 2.38536 0.00284 0.00000 0.03354 0.03325 2.41861 A5 1.66732 0.00018 0.00000 0.00358 0.00354 1.67087 A6 2.01342 -0.00103 0.00000 -0.01314 -0.01374 1.99969 A7 2.17270 -0.00366 0.00000 -0.03239 -0.03247 2.14023 A8 2.03250 0.00214 0.00000 0.01279 0.01265 2.04514 A9 2.03168 0.00142 0.00000 0.01329 0.01325 2.04493 A10 0.95425 0.00295 0.00000 0.01044 0.01052 0.96477 A11 2.08922 -0.00036 0.00000 0.00143 0.00088 2.09010 A12 2.10663 -0.00002 0.00000 -0.01259 -0.01333 2.09329 A13 2.36306 0.00064 0.00000 0.03201 0.03195 2.39502 A14 1.65384 0.00038 0.00000 0.01087 0.01066 1.66450 A15 2.03979 -0.00091 0.00000 -0.01091 -0.01208 2.02771 A16 0.92866 -0.00125 0.00000 0.03332 0.03276 0.96143 A17 1.67186 0.00022 0.00000 0.00000 0.00080 1.67266 A18 2.35699 0.00234 0.00000 0.02496 0.02436 2.38135 A19 2.12590 -0.00211 0.00000 -0.01683 -0.01776 2.10814 A20 2.05933 0.00351 0.00000 0.01650 0.01569 2.07502 A21 2.05265 -0.00195 0.00000 -0.01946 -0.01985 2.03280 A22 2.16092 -0.00300 0.00000 -0.03050 -0.03060 2.13032 A23 2.02862 0.00217 0.00000 0.01458 0.01442 2.04304 A24 2.05046 0.00068 0.00000 0.00875 0.00866 2.05913 A25 1.00967 0.00044 0.00000 -0.01416 -0.01343 0.99623 A26 1.64828 -0.00010 0.00000 0.00081 0.00029 1.64857 A27 2.41438 0.00109 0.00000 0.03824 0.03788 2.45226 A28 2.07602 0.00020 0.00000 -0.00641 -0.00657 2.06944 A29 2.11090 -0.00036 0.00000 -0.00004 0.00014 2.11103 A30 2.00656 -0.00044 0.00000 -0.00843 -0.00903 1.99753 D1 0.91210 -0.00374 0.00000 -0.05577 -0.05571 0.85640 D2 -1.89464 -0.00375 0.00000 -0.03688 -0.03682 -1.93146 D3 -3.11571 -0.00210 0.00000 -0.01945 -0.01944 -3.13515 D4 0.36073 -0.00211 0.00000 -0.00055 -0.00055 0.36018 D5 -0.39941 -0.00246 0.00000 -0.07634 -0.07614 -0.47555 D6 3.07703 -0.00247 0.00000 -0.05744 -0.05725 3.01978 D7 -3.11526 -0.00004 0.00000 0.00719 0.00722 -3.10805 D8 1.04490 -0.00023 0.00000 0.01136 0.01143 1.05633 D9 -1.33562 -0.00059 0.00000 -0.02272 -0.02281 -1.35844 D10 1.43656 0.00071 0.00000 0.00547 0.00549 1.44204 D11 -0.68647 0.00053 0.00000 0.00963 0.00970 -0.67676 D12 -3.06699 0.00016 0.00000 -0.02445 -0.02454 -3.09153 D13 -0.95221 -0.00120 0.00000 -0.01771 -0.01782 -0.97003 D14 -3.07523 -0.00138 0.00000 -0.01355 -0.01361 -3.08884 D15 0.82743 -0.00175 0.00000 -0.04763 -0.04785 0.77958 D16 -0.86367 0.00059 0.00000 0.05235 0.05261 -0.81106 D17 -3.07836 -0.00090 0.00000 0.01145 0.01171 -3.06666 D18 0.39973 0.00368 0.00000 0.08915 0.08897 0.48870 D19 1.94322 0.00073 0.00000 0.03338 0.03362 1.97684 D20 -0.27148 -0.00076 0.00000 -0.00752 -0.00728 -0.27876 D21 -3.07657 0.00381 0.00000 0.07018 0.06998 -3.00659 D22 3.13393 0.00066 0.00000 0.01763 0.01760 -3.13165 D23 -0.95278 -0.00179 0.00000 -0.01836 -0.01837 -0.97115 D24 1.48262 -0.00210 0.00000 -0.02296 -0.02317 1.45946 D25 -1.43158 0.00247 0.00000 0.01130 0.01123 -1.42035 D26 0.76489 0.00002 0.00000 -0.02469 -0.02474 0.74015 D27 -3.08289 -0.00029 0.00000 -0.02929 -0.02954 -3.11243 D28 0.95791 0.00214 0.00000 0.04663 0.04677 1.00469 D29 -3.12880 -0.00031 0.00000 0.01065 0.01081 -3.11799 D30 -0.69340 -0.00062 0.00000 0.00605 0.00601 -0.68739 D31 0.88222 -0.00241 0.00000 -0.04086 -0.04131 0.84090 D32 -1.93926 -0.00202 0.00000 -0.01728 -0.01772 -1.95698 D33 -0.36756 -0.00372 0.00000 -0.08766 -0.08735 -0.45491 D34 3.09415 -0.00334 0.00000 -0.06408 -0.06376 3.03039 D35 3.10058 -0.00149 0.00000 -0.01507 -0.01478 3.08580 D36 0.27911 -0.00111 0.00000 0.00851 0.00882 0.28792 D37 -0.93045 0.00264 0.00000 0.08190 0.08188 -0.84856 D38 0.39473 0.00267 0.00000 0.07775 0.07776 0.47249 D39 3.07182 0.00111 0.00000 0.03926 0.03926 3.11109 D40 1.88734 0.00249 0.00000 0.05891 0.05897 1.94631 D41 -3.07067 0.00252 0.00000 0.05476 0.05484 -3.01583 D42 -0.39358 0.00096 0.00000 0.01627 0.01635 -0.37723 Item Value Threshold Converged? Maximum Force 0.018113 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.168161 0.001800 NO RMS Displacement 0.046688 0.001200 NO Predicted change in Energy=-8.040635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490483 0.078904 0.470854 2 6 0 1.118132 -0.485507 -0.737554 3 6 0 0.258902 0.144769 -1.623255 4 6 0 -0.254232 -0.123581 1.615346 5 6 0 -1.117373 0.496909 0.723045 6 6 0 -1.498800 -0.099783 -0.464288 7 1 0 2.164844 -0.449835 1.118943 8 1 0 1.233809 -1.551656 -0.839040 9 1 0 -1.227551 1.564641 0.810140 10 1 0 -1.504343 -1.172293 -0.521601 11 1 0 -2.189800 0.384600 -1.129099 12 1 0 1.502333 1.145024 0.588779 13 1 0 -0.053676 -0.363815 -2.515265 14 1 0 0.203887 1.215701 -1.645186 15 1 0 -0.175923 -1.191555 1.649936 16 1 0 0.049268 0.407408 2.497875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384722 0.000000 3 C 2.430314 1.385638 0.000000 4 C 2.096399 2.747819 3.289963 0.000000 5 C 2.653157 2.845343 2.742857 1.387884 0.000000 6 C 3.137233 2.659284 2.119559 2.423715 1.382494 7 H 1.074405 2.131539 3.392023 2.490941 3.438897 8 H 2.107233 1.077198 2.107913 3.205881 3.487806 9 H 3.116126 3.478605 3.185435 2.108507 1.076929 10 H 3.394031 2.719502 2.461164 2.688702 2.117812 11 H 4.024647 3.442791 2.509552 3.396564 2.143164 12 H 1.072688 2.136680 2.727587 2.397648 2.702025 13 H 3.390772 2.132651 1.073333 4.142449 3.515530 14 H 2.724934 2.133952 1.072569 3.554521 2.805514 15 H 2.404415 2.805921 3.562108 1.071399 2.143914 16 H 2.508751 3.522467 4.134809 1.073741 2.125814 6 7 8 9 10 6 C 0.000000 7 H 4.006426 0.000000 8 H 3.116974 2.431982 0.000000 9 H 2.113777 3.957502 4.299930 0.000000 10 H 1.074054 4.083659 2.782474 3.056298 0.000000 11 H 1.074282 4.971207 3.943896 2.465577 1.806327 12 H 3.415449 1.806536 3.063145 2.770802 3.955124 13 H 2.522817 4.258721 2.424524 4.019359 2.594757 14 H 2.454417 3.776212 3.060862 2.863459 3.143725 15 H 2.722482 2.512229 2.883057 3.067213 2.545711 16 H 3.380557 2.666830 4.046736 2.412033 3.745184 11 12 13 14 15 11 H 0.000000 12 H 4.142607 0.000000 13 H 2.654168 3.785875 0.000000 14 H 2.585887 2.584871 1.821606 0.000000 15 H 3.776638 3.066301 4.248411 4.098410 0.000000 16 H 4.262498 2.510005 5.073161 4.224003 1.823841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358947 -1.504290 -0.245175 2 6 0 -1.257855 -0.600068 0.295013 3 6 0 -1.493515 0.644838 -0.265938 4 6 0 1.489162 -0.645456 0.246543 5 6 0 1.248786 0.605427 -0.304578 6 6 0 0.368717 1.503602 0.269920 7 1 0 -0.217867 -2.459409 0.226197 8 1 0 -1.526966 -0.732217 1.329648 9 1 0 1.503028 0.740617 -1.342297 10 1 0 0.198899 1.450339 1.329126 11 1 0 0.216896 2.477957 -0.156301 12 1 0 -0.141673 -1.488757 -1.295513 13 1 0 -2.148236 1.336691 0.228759 14 1 0 -1.359903 0.790907 -1.320080 15 1 0 1.354622 -0.817659 1.295419 16 1 0 2.143110 -1.322797 -0.269674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5660776 3.9168724 2.4339092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5427055371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614889517 A.U. after 13 cycles Convg = 0.2749D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004143921 0.000698347 0.004940422 2 6 0.003494128 -0.001194220 -0.003413161 3 6 -0.005607212 -0.005070357 0.016798596 4 6 0.008470874 0.005679355 -0.017373455 5 6 -0.005597177 -0.000478081 0.002761445 6 6 0.002941410 -0.000125518 -0.001610817 7 1 0.000750828 -0.000097958 -0.000390181 8 1 0.003784453 0.000970749 -0.002242850 9 1 -0.004254780 -0.000944743 0.001878378 10 1 -0.002068576 0.000155207 -0.000094743 11 1 0.000200176 0.001662078 0.000947985 12 1 0.004824414 0.000742604 -0.003747366 13 1 0.000730900 0.001200345 -0.001410358 14 1 0.001876868 0.000094390 -0.002542736 15 1 -0.005651785 -0.000897540 0.003827721 16 1 0.000249399 -0.002394658 0.001671119 ------------------------------------------------------------------- Cartesian Forces: Max 0.017373455 RMS 0.004615111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006394025 RMS 0.001942549 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07456 0.00865 0.01019 0.01677 0.01714 Eigenvalues --- 0.02164 0.02219 0.02389 0.02594 0.02685 Eigenvalues --- 0.03057 0.03706 0.04169 0.05382 0.06163 Eigenvalues --- 0.06859 0.08687 0.08962 0.09511 0.11501 Eigenvalues --- 0.12176 0.12655 0.13213 0.14464 0.15105 Eigenvalues --- 0.15194 0.19070 0.21865 0.36030 0.36032 Eigenvalues --- 0.36035 0.36052 0.36056 0.36059 0.36061 Eigenvalues --- 0.36070 0.36370 0.36375 0.37502 0.38355 Eigenvalues --- 0.39944 0.416581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D3 D39 D42 D28 1 0.25123 0.22583 0.21257 0.20974 0.20925 A16 D1 A10 D37 D40 1 0.20913 0.20870 -0.19323 0.19285 0.19002 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03336 0.10944 0.00036 -0.07456 2 R2 -0.64904 0.00590 -0.00744 0.00865 3 R3 0.00181 0.00013 -0.00920 0.01019 4 R4 0.00155 0.00214 -0.00045 0.01677 5 R5 -0.03362 -0.09854 -0.00041 0.01714 6 R6 -0.00001 0.00055 0.00064 0.02164 7 R7 0.66563 0.01322 0.00204 0.02219 8 R8 -0.00162 -0.00183 -0.00442 0.02389 9 R9 -0.00131 0.00230 -0.00100 0.02594 10 R10 -0.03336 0.08849 -0.00008 0.02685 11 R11 -0.00128 -0.00113 0.00549 0.03057 12 R12 -0.00162 0.00045 0.00629 0.03706 13 R13 0.03509 -0.11514 0.00045 0.04169 14 R14 0.00000 0.00148 0.00062 0.05382 15 R15 0.00153 0.00166 0.00034 0.06163 16 R16 0.00182 -0.00169 -0.00132 0.06859 17 A1 0.07566 0.16352 0.00008 0.08687 18 A2 -0.00164 -0.06012 -0.00021 0.08962 19 A3 -0.00966 -0.03456 0.00266 0.09511 20 A4 -0.02085 -0.02982 -0.00002 0.11501 21 A5 0.00796 0.07892 0.00035 0.12176 22 A6 -0.01527 -0.02206 0.00022 0.12655 23 A7 0.00049 0.00028 0.00121 0.13213 24 A8 0.00747 -0.00541 -0.00014 0.14464 25 A9 -0.00682 0.01916 -0.00016 0.15105 26 A10 -0.07227 -0.19323 0.00035 0.15194 27 A11 -0.00364 0.08592 0.00483 0.19070 28 A12 0.01043 -0.02478 -0.00626 0.21865 29 A13 0.01842 0.03420 0.00017 0.36030 30 A14 -0.00622 -0.01039 0.00005 0.36032 31 A15 0.01516 0.00230 -0.00042 0.36035 32 A16 -0.07180 0.20913 0.00047 0.36052 33 A17 -0.00638 0.04482 0.00017 0.36056 34 A18 0.01850 -0.04459 0.00025 0.36059 35 A19 0.00913 -0.00343 0.00025 0.36061 36 A20 -0.00327 -0.07151 -0.00006 0.36070 37 A21 0.01502 -0.01150 -0.00009 0.36370 38 A22 -0.00149 -0.02627 -0.00026 0.36375 39 A23 -0.00534 -0.00125 -0.00390 0.37502 40 A24 0.00792 0.02660 -0.00017 0.38355 41 A25 0.07612 -0.14424 -0.00015 0.39944 42 A26 0.00952 -0.04462 -0.00264 0.41658 43 A27 -0.02218 0.02848 0.000001000.00000 44 A28 -0.00888 0.00180 0.000001000.00000 45 A29 -0.00399 0.07112 0.000001000.00000 46 A30 -0.01514 0.01054 0.000001000.00000 47 D1 0.06961 0.20870 0.000001000.00000 48 D2 0.06721 0.15965 0.000001000.00000 49 D3 0.05980 0.22583 0.000001000.00000 50 D4 0.05741 0.17679 0.000001000.00000 51 D5 -0.00660 -0.05387 0.000001000.00000 52 D6 -0.00899 -0.10292 0.000001000.00000 53 D7 -0.00163 0.17019 0.000001000.00000 54 D8 0.03918 0.09242 0.000001000.00000 55 D9 0.08653 0.11283 0.000001000.00000 56 D10 -0.08766 0.08078 0.000001000.00000 57 D11 -0.04685 0.00302 0.000001000.00000 58 D12 0.00050 0.02342 0.000001000.00000 59 D13 -0.04086 0.02573 0.000001000.00000 60 D14 -0.00005 -0.05203 0.000001000.00000 61 D15 0.04730 -0.03163 0.000001000.00000 62 D16 0.06053 0.11653 0.000001000.00000 63 D17 0.04877 0.14452 0.000001000.00000 64 D18 -0.01478 -0.02946 0.000001000.00000 65 D19 0.06563 0.16090 0.000001000.00000 66 D20 0.05388 0.18889 0.000001000.00000 67 D21 -0.00968 0.01492 0.000001000.00000 68 D22 0.00112 0.25123 0.000001000.00000 69 D23 0.04232 0.14036 0.000001000.00000 70 D24 0.08681 0.13346 0.000001000.00000 71 D25 -0.08647 0.17549 0.000001000.00000 72 D26 -0.04527 0.06462 0.000001000.00000 73 D27 -0.00078 0.05772 0.000001000.00000 74 D28 -0.04125 0.20925 0.000001000.00000 75 D29 -0.00005 0.09838 0.000001000.00000 76 D30 0.04444 0.09148 0.000001000.00000 77 D31 -0.06197 0.13652 0.000001000.00000 78 D32 -0.06706 0.13404 0.000001000.00000 79 D33 0.01415 -0.10295 0.000001000.00000 80 D34 0.00905 -0.10543 0.000001000.00000 81 D35 -0.04844 0.14519 0.000001000.00000 82 D36 -0.05353 0.14271 0.000001000.00000 83 D37 -0.07018 0.19285 0.000001000.00000 84 D38 0.00562 0.02425 0.000001000.00000 85 D39 -0.06102 0.21257 0.000001000.00000 86 D40 -0.06754 0.19002 0.000001000.00000 87 D41 0.00826 0.02142 0.000001000.00000 88 D42 -0.05838 0.20974 0.000001000.00000 RFO step: Lambda0=1.779864122D-06 Lambda=-9.97618490D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.05460603 RMS(Int)= 0.00409064 Iteration 2 RMS(Cart)= 0.00469067 RMS(Int)= 0.00154963 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00154961 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61675 -0.00057 0.00000 0.00058 0.00093 2.61767 R2 5.92851 0.00513 0.00000 0.07151 0.07092 5.99943 R3 2.03033 0.00028 0.00000 0.00221 0.00221 2.03254 R4 2.02709 0.00038 0.00000 0.00312 0.00312 2.03021 R5 2.61848 -0.00277 0.00000 -0.00200 -0.00138 2.61710 R6 2.03561 -0.00034 0.00000 -0.00218 -0.00218 2.03342 R7 6.21713 -0.00639 0.00000 -0.22905 -0.22930 5.98783 R8 2.02831 0.00039 0.00000 0.00288 0.00288 2.03119 R9 2.02686 0.00005 0.00000 0.00133 0.00133 2.02819 R10 2.62272 -0.00148 0.00000 -0.00589 -0.00527 2.61745 R11 2.02465 0.00061 0.00000 0.00340 0.00340 2.02805 R12 2.02908 0.00026 0.00000 0.00197 0.00197 2.03105 R13 2.61253 -0.00256 0.00000 0.00581 0.00616 2.61869 R14 2.03510 -0.00035 0.00000 -0.00230 -0.00230 2.03281 R15 2.02967 -0.00014 0.00000 0.00062 0.00062 2.03029 R16 2.03010 0.00003 0.00000 0.00194 0.00194 2.03204 A1 1.00088 0.00164 0.00000 0.01651 0.01715 1.01803 A2 2.08816 -0.00101 0.00000 -0.00443 -0.00614 2.08202 A3 2.09903 -0.00055 0.00000 -0.03523 -0.03687 2.06216 A4 2.41861 0.00114 0.00000 0.04402 0.04343 2.46204 A5 1.67087 0.00012 0.00000 0.01917 0.01920 1.69007 A6 1.99969 -0.00010 0.00000 -0.01246 -0.01589 1.98380 A7 2.14023 -0.00334 0.00000 -0.04666 -0.04543 2.09480 A8 2.04514 0.00209 0.00000 0.02137 0.02059 2.06574 A9 2.04493 0.00122 0.00000 0.01857 0.01795 2.06288 A10 0.96477 0.00467 0.00000 0.06510 0.06643 1.03120 A11 2.09010 -0.00145 0.00000 -0.01688 -0.02154 2.06855 A12 2.09329 0.00011 0.00000 -0.02000 -0.02485 2.06844 A13 2.39502 0.00028 0.00000 0.04514 0.04505 2.44007 A14 1.66450 -0.00034 0.00000 0.02356 0.02452 1.68902 A15 2.02771 -0.00041 0.00000 -0.02572 -0.02995 1.99776 A16 0.96143 0.00316 0.00000 0.05665 0.05786 1.01928 A17 1.67266 0.00028 0.00000 0.02252 0.02452 1.69718 A18 2.38135 0.00145 0.00000 0.05789 0.05638 2.43773 A19 2.10814 -0.00063 0.00000 -0.04180 -0.04723 2.06091 A20 2.07502 -0.00026 0.00000 0.00499 -0.00044 2.07458 A21 2.03280 -0.00111 0.00000 -0.02928 -0.03455 1.99825 A22 2.13032 -0.00324 0.00000 -0.04108 -0.04082 2.08950 A23 2.04304 0.00214 0.00000 0.02261 0.02232 2.06537 A24 2.05913 0.00095 0.00000 0.01148 0.01136 2.07049 A25 0.99623 0.00352 0.00000 0.03246 0.03309 1.02932 A26 1.64857 -0.00054 0.00000 0.01466 0.01479 1.66337 A27 2.45226 -0.00044 0.00000 0.02560 0.02558 2.47784 A28 2.06944 0.00042 0.00000 -0.00942 -0.01097 2.05847 A29 2.11103 -0.00210 0.00000 -0.02010 -0.02128 2.08976 A30 1.99753 0.00054 0.00000 -0.01217 -0.01370 1.98383 D1 0.85640 -0.00182 0.00000 -0.08813 -0.08822 0.76818 D2 -1.93146 -0.00205 0.00000 -0.07095 -0.07110 -2.00256 D3 -3.13515 0.00023 0.00000 -0.03037 -0.03103 3.11700 D4 0.36018 0.00000 0.00000 -0.01320 -0.01391 0.34626 D5 -0.47555 -0.00367 0.00000 -0.15585 -0.15465 -0.63020 D6 3.01978 -0.00389 0.00000 -0.13868 -0.13753 2.88225 D7 -3.10805 -0.00067 0.00000 -0.03031 -0.03065 -3.13870 D8 1.05633 -0.00050 0.00000 0.00155 0.00146 1.05780 D9 -1.35844 0.00003 0.00000 -0.03812 -0.03815 -1.39659 D10 1.44204 -0.00025 0.00000 -0.02011 -0.02009 1.42196 D11 -0.67676 -0.00008 0.00000 0.01175 0.01203 -0.66473 D12 -3.09153 0.00044 0.00000 -0.02793 -0.02759 -3.11912 D13 -0.97003 -0.00190 0.00000 -0.09148 -0.09216 -1.06220 D14 -3.08884 -0.00172 0.00000 -0.05962 -0.06004 3.13430 D15 0.77958 -0.00120 0.00000 -0.09930 -0.09966 0.67992 D16 -0.81106 -0.00023 0.00000 0.03491 0.03559 -0.77547 D17 -3.06666 -0.00199 0.00000 -0.03899 -0.03820 -3.10485 D18 0.48870 0.00287 0.00000 0.13812 0.13693 0.62563 D19 1.97684 0.00016 0.00000 0.01827 0.01903 1.99587 D20 -0.27876 -0.00160 0.00000 -0.05562 -0.05476 -0.33352 D21 -3.00659 0.00325 0.00000 0.12148 0.12037 -2.88622 D22 -3.13165 -0.00021 0.00000 -0.01716 -0.01667 3.13486 D23 -0.97115 -0.00231 0.00000 -0.10698 -0.10693 -1.07808 D24 1.45946 -0.00205 0.00000 -0.04685 -0.04708 1.41238 D25 -1.42035 0.00200 0.00000 -0.00369 -0.00306 -1.42341 D26 0.74015 -0.00010 0.00000 -0.09352 -0.09332 0.64684 D27 -3.11243 0.00016 0.00000 -0.03338 -0.03346 3.13729 D28 1.00469 0.00096 0.00000 0.04814 0.04821 1.05290 D29 -3.11799 -0.00114 0.00000 -0.04169 -0.04204 3.12315 D30 -0.68739 -0.00088 0.00000 0.01844 0.01781 -0.66958 D31 0.84090 -0.00125 0.00000 -0.06817 -0.06883 0.77207 D32 -1.95698 -0.00101 0.00000 -0.04818 -0.04911 -2.00609 D33 -0.45491 -0.00480 0.00000 -0.18479 -0.18263 -0.63754 D34 3.03039 -0.00456 0.00000 -0.16479 -0.16291 2.86748 D35 3.08580 0.00112 0.00000 0.00912 0.00882 3.09462 D36 0.28792 0.00136 0.00000 0.02911 0.02854 0.31646 D37 -0.84856 0.00115 0.00000 0.07153 0.07105 -0.77751 D38 0.47249 0.00262 0.00000 0.12318 0.12260 0.59509 D39 3.11109 0.00025 0.00000 0.02701 0.02715 3.13823 D40 1.94631 0.00112 0.00000 0.05331 0.05329 1.99959 D41 -3.01583 0.00259 0.00000 0.10496 0.10483 -2.91100 D42 -0.37723 0.00022 0.00000 0.00879 0.00938 -0.36785 Item Value Threshold Converged? Maximum Force 0.006394 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.195256 0.001800 NO RMS Displacement 0.054480 0.001200 NO Predicted change in Energy=-6.557486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520824 0.078087 0.467955 2 6 0 1.162718 -0.504634 -0.736625 3 6 0 0.234956 0.114792 -1.557320 4 6 0 -0.249134 -0.112144 1.565869 5 6 0 -1.163682 0.511215 0.733098 6 6 0 -1.507200 -0.077885 -0.473244 7 1 0 2.225338 -0.424397 1.106723 8 1 0 1.328617 -1.560271 -0.863015 9 1 0 -1.330876 1.566558 0.857438 10 1 0 -1.542266 -1.150779 -0.517625 11 1 0 -2.219514 0.404310 -1.118525 12 1 0 1.585563 1.149515 0.513322 13 1 0 -0.050834 -0.375376 -2.470217 14 1 0 0.231156 1.186840 -1.608446 15 1 0 -0.266090 -1.183707 1.622623 16 1 0 0.040383 0.377803 2.477620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385214 0.000000 3 C 2.399279 1.384908 0.000000 4 C 2.091496 2.729259 3.168621 0.000000 5 C 2.732119 2.933287 2.712813 1.385094 0.000000 6 C 3.174762 2.716606 2.060935 2.396224 1.385751 7 H 1.075572 2.129209 3.368898 2.536006 3.535594 8 H 2.119585 1.076042 2.117543 3.238186 3.612505 9 H 3.240282 3.612324 3.223431 2.118981 1.075714 10 H 3.444416 2.789697 2.416849 2.663063 2.114205 11 H 4.075962 3.522999 2.510136 3.369732 2.134178 12 H 1.074340 2.115980 2.679990 2.462875 2.830915 13 H 3.362825 2.120085 1.074859 4.049520 3.505097 14 H 2.684030 2.118717 1.073273 3.463281 2.808001 15 H 2.473549 2.840543 3.471194 1.073198 2.114163 16 H 2.514018 3.517059 4.048182 1.074783 2.123895 6 7 8 9 10 6 C 0.000000 7 H 4.067949 0.000000 8 H 3.223546 2.444215 0.000000 9 H 2.122734 4.083222 4.450833 0.000000 10 H 1.074384 4.166651 2.920437 3.052770 0.000000 11 H 1.075309 5.039364 4.063754 2.458643 1.799458 12 H 3.470592 1.799621 3.050125 2.966135 4.017154 13 H 2.489458 4.240032 2.426924 4.059914 2.576477 14 H 2.431068 3.734299 3.050689 2.943588 3.130396 15 H 2.675043 2.655168 2.977128 3.046839 2.492062 16 H 3.363074 2.701279 4.071305 2.432793 3.716563 11 12 13 14 15 11 H 0.000000 12 H 4.206764 0.000000 13 H 2.671732 3.728886 0.000000 14 H 2.618808 2.517481 1.806291 0.000000 15 H 3.721767 3.178537 4.177449 4.038137 0.000000 16 H 4.247364 2.615644 5.005667 4.169757 1.806449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035931 -1.183988 -0.251763 2 6 0 -1.437859 0.027209 0.287007 3 6 0 -0.976048 1.214540 -0.256082 4 6 0 0.992255 -1.214791 0.258009 5 6 0 1.437333 -0.023880 -0.291647 6 6 0 1.021179 1.181249 0.251294 7 1 0 -1.383643 -2.099254 0.193478 8 1 0 -1.805968 0.039848 1.298047 9 1 0 1.805445 -0.034098 -1.302365 10 1 0 0.862260 1.226983 1.312876 11 1 0 1.369027 2.105919 -0.173296 12 1 0 -0.901838 -1.245869 -1.315904 13 1 0 -1.275979 2.139402 0.202171 14 1 0 -0.833121 1.270672 -1.318313 15 1 0 0.869834 -1.265047 1.323017 16 1 0 1.288414 -2.140592 -0.200620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6317537 3.8683608 2.4245155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4727869969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618038459 A.U. after 14 cycles Convg = 0.3093D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002324597 0.000097690 -0.000018644 2 6 -0.004246359 -0.002905288 0.007484543 3 6 -0.005632453 0.000874236 -0.002816679 4 6 0.000079201 0.002474787 0.001669211 5 6 0.007466851 0.002302166 -0.001393220 6 6 0.000549208 -0.003646348 -0.004968808 7 1 -0.001765027 -0.000922893 0.001530114 8 1 0.000884260 0.000215237 -0.000345770 9 1 -0.001000328 -0.000065348 0.000068527 10 1 -0.000247893 -0.000196470 -0.000897460 11 1 0.001558322 0.001331863 -0.001165552 12 1 -0.002683228 0.000179808 0.002368967 13 1 -0.001338906 0.000908350 -0.001007694 14 1 -0.001460518 0.000615217 -0.000356163 15 1 0.004180999 -0.000741401 -0.000806205 16 1 0.001331275 -0.000521608 0.000654833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484543 RMS 0.002472880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009634441 RMS 0.002939262 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07269 0.00867 0.01065 0.01693 0.01721 Eigenvalues --- 0.02167 0.02183 0.02294 0.02630 0.02775 Eigenvalues --- 0.03144 0.03831 0.04600 0.05834 0.06172 Eigenvalues --- 0.06757 0.08358 0.08650 0.09685 0.11107 Eigenvalues --- 0.11786 0.12474 0.12854 0.14924 0.15018 Eigenvalues --- 0.15369 0.19306 0.23153 0.36030 0.36032 Eigenvalues --- 0.36036 0.36053 0.36057 0.36060 0.36061 Eigenvalues --- 0.36070 0.36370 0.36376 0.38334 0.38584 Eigenvalues --- 0.39949 0.419301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D3 D1 D28 D39 1 0.24702 0.22436 0.21452 0.21077 0.21003 D42 A16 A10 D37 D20 1 0.20832 0.20700 -0.19707 0.19118 0.19028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03265 0.10865 -0.00238 -0.07269 2 R2 -0.65737 0.00719 -0.00178 0.00867 3 R3 0.00172 -0.00005 -0.00359 0.01065 4 R4 0.00143 0.00198 -0.00003 0.01693 5 R5 -0.03162 -0.10089 -0.00001 0.01721 6 R6 0.00000 0.00069 0.00128 0.02167 7 R7 0.65720 0.03266 -0.00010 0.02183 8 R8 -0.00172 -0.00213 -0.00159 0.02294 9 R9 -0.00143 0.00220 -0.00033 0.02630 10 R10 -0.03243 0.08789 -0.00052 0.02775 11 R11 -0.00142 -0.00134 -0.00177 0.03144 12 R12 -0.00172 0.00025 -0.00122 0.03831 13 R13 0.03231 -0.11788 0.00247 0.04600 14 R14 0.00000 0.00160 -0.00538 0.05834 15 R15 0.00143 0.00160 -0.00070 0.06172 16 R16 0.00173 -0.00192 0.00334 0.06757 17 A1 0.07492 0.16228 0.00242 0.08358 18 A2 -0.00323 -0.06686 0.00034 0.08650 19 A3 -0.01554 -0.04451 -0.00502 0.09685 20 A4 -0.01850 -0.03388 0.00118 0.11107 21 A5 0.00989 0.08297 -0.00079 0.11786 22 A6 -0.01563 -0.03040 -0.00088 0.12474 23 A7 -0.00016 0.00139 -0.00121 0.12854 24 A8 0.00882 -0.00473 -0.00025 0.14924 25 A9 -0.00865 0.01899 0.00004 0.15018 26 A10 -0.07553 -0.19707 0.00065 0.15369 27 A11 0.00227 0.09551 -0.00316 0.19306 28 A12 0.01525 -0.01156 0.01742 0.23153 29 A13 0.01861 0.02911 -0.00017 0.36030 30 A14 -0.00960 -0.01702 -0.00023 0.36032 31 A15 0.01598 0.01133 0.00059 0.36036 32 A16 -0.07552 0.20700 0.00065 0.36053 33 A17 -0.01049 0.05137 0.00005 0.36057 34 A18 0.01903 -0.04909 0.00067 0.36060 35 A19 0.01556 -0.01759 -0.00011 0.36061 36 A20 0.00204 -0.08208 -0.00019 0.36070 37 A21 0.01591 -0.01982 -0.00010 0.36370 38 A22 0.00090 -0.02324 -0.00030 0.36376 39 A23 -0.00883 -0.00264 0.00767 0.38334 40 A24 0.00796 0.02546 0.01257 0.38584 41 A25 0.07463 -0.14553 0.00156 0.39949 42 A26 0.00969 -0.04910 0.01062 0.41930 43 A27 -0.01911 0.02657 0.000001000.00000 44 A28 -0.01392 0.01009 0.000001000.00000 45 A29 -0.00427 0.07582 0.000001000.00000 46 A30 -0.01580 0.01666 0.000001000.00000 47 D1 0.06243 0.21452 0.000001000.00000 48 D2 0.06420 0.16387 0.000001000.00000 49 D3 0.05492 0.22436 0.000001000.00000 50 D4 0.05668 0.17371 0.000001000.00000 51 D5 -0.01077 -0.03453 0.000001000.00000 52 D6 -0.00901 -0.08518 0.000001000.00000 53 D7 0.00030 0.17354 0.000001000.00000 54 D8 0.04055 0.09607 0.000001000.00000 55 D9 0.08968 0.11607 0.000001000.00000 56 D10 -0.08915 0.08121 0.000001000.00000 57 D11 -0.04890 0.00374 0.000001000.00000 58 D12 0.00023 0.02374 0.000001000.00000 59 D13 -0.03988 0.03424 0.000001000.00000 60 D14 0.00037 -0.04324 0.000001000.00000 61 D15 0.04949 -0.02323 0.000001000.00000 62 D16 0.06215 0.11370 0.000001000.00000 63 D17 0.05458 0.14466 0.000001000.00000 64 D18 -0.01074 -0.02979 0.000001000.00000 65 D19 0.06404 0.15932 0.000001000.00000 66 D20 0.05646 0.19028 0.000001000.00000 67 D21 -0.00885 0.01583 0.000001000.00000 68 D22 -0.00038 0.24702 0.000001000.00000 69 D23 0.03917 0.15414 0.000001000.00000 70 D24 0.08765 0.13002 0.000001000.00000 71 D25 -0.08803 0.17040 0.000001000.00000 72 D26 -0.04848 0.07753 0.000001000.00000 73 D27 0.00000 0.05340 0.000001000.00000 74 D28 -0.03945 0.21077 0.000001000.00000 75 D29 0.00010 0.11790 0.000001000.00000 76 D30 0.04858 0.09377 0.000001000.00000 77 D31 -0.06308 0.13555 0.000001000.00000 78 D32 -0.06482 0.13142 0.000001000.00000 79 D33 0.01037 -0.07824 0.000001000.00000 80 D34 0.00863 -0.08237 0.000001000.00000 81 D35 -0.05470 0.14122 0.000001000.00000 82 D36 -0.05644 0.13709 0.000001000.00000 83 D37 -0.06210 0.19118 0.000001000.00000 84 D38 0.01031 0.02175 0.000001000.00000 85 D39 -0.05572 0.21003 0.000001000.00000 86 D40 -0.06384 0.18948 0.000001000.00000 87 D41 0.00858 0.02004 0.000001000.00000 88 D42 -0.05745 0.20832 0.000001000.00000 RFO step: Lambda0=7.751749543D-05 Lambda=-4.63079728D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06015043 RMS(Int)= 0.00126736 Iteration 2 RMS(Cart)= 0.00123160 RMS(Int)= 0.00053212 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00053212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 0.00399 0.00000 0.02217 0.02122 2.63889 R2 5.99943 -0.00830 0.00000 -0.14348 -0.14248 5.85695 R3 2.03254 0.00018 0.00000 0.00177 0.00177 2.03431 R4 2.03021 0.00012 0.00000 0.00175 0.00175 2.03196 R5 2.61710 0.00963 0.00000 0.02123 0.02025 2.63735 R6 2.03342 -0.00003 0.00000 -0.00101 -0.00101 2.03241 R7 5.98783 -0.00641 0.00000 -0.16188 -0.16113 5.82670 R8 2.03119 0.00080 0.00000 0.00390 0.00390 2.03509 R9 2.02819 0.00064 0.00000 0.00235 0.00235 2.03054 R10 2.61745 0.00459 0.00000 0.02172 0.02074 2.63819 R11 2.02805 0.00063 0.00000 0.00356 0.00356 2.03161 R12 2.03105 0.00068 0.00000 0.00327 0.00327 2.03432 R13 2.61869 0.00807 0.00000 0.01247 0.01151 2.63020 R14 2.03281 0.00010 0.00000 -0.00070 -0.00070 2.03211 R15 2.03029 0.00024 0.00000 0.00065 0.00065 2.03094 R16 2.03204 0.00026 0.00000 0.00183 0.00183 2.03387 A1 1.01803 -0.00676 0.00000 -0.01260 -0.01307 1.00496 A2 2.08202 0.00393 0.00000 0.00139 0.00199 2.08401 A3 2.06216 0.00035 0.00000 0.00204 0.00190 2.06406 A4 2.46204 0.00066 0.00000 0.01880 0.01903 2.48107 A5 1.69007 0.00039 0.00000 -0.00115 -0.00127 1.68880 A6 1.98380 -0.00081 0.00000 -0.00690 -0.00716 1.97664 A7 2.09480 0.00408 0.00000 0.00554 0.00419 2.09900 A8 2.06574 -0.00219 0.00000 -0.00377 -0.00316 2.06257 A9 2.06288 -0.00187 0.00000 -0.00214 -0.00159 2.06130 A10 1.03120 -0.00671 0.00000 -0.02955 -0.03015 1.00105 A11 2.06855 0.00383 0.00000 0.00873 0.01004 2.07859 A12 2.06844 0.00061 0.00000 0.00610 0.00590 2.07434 A13 2.44007 0.00198 0.00000 0.03772 0.03763 2.47770 A14 1.68902 0.00112 0.00000 -0.00038 -0.00023 1.68879 A15 1.99776 -0.00216 0.00000 -0.01833 -0.01894 1.97882 A16 1.01928 -0.00715 0.00000 -0.00341 -0.00420 1.01509 A17 1.69718 0.00055 0.00000 -0.00472 -0.00478 1.69240 A18 2.43773 0.00175 0.00000 0.03827 0.03863 2.47636 A19 2.06091 0.00073 0.00000 0.00802 0.00774 2.06864 A20 2.07458 0.00433 0.00000 0.00040 0.00121 2.07579 A21 1.99825 -0.00191 0.00000 -0.02154 -0.02192 1.97633 A22 2.08950 0.00400 0.00000 0.00580 0.00376 2.09326 A23 2.06537 -0.00187 0.00000 -0.00080 0.00016 2.06553 A24 2.07049 -0.00218 0.00000 -0.00989 -0.00909 2.06140 A25 1.02932 -0.00626 0.00000 -0.02334 -0.02411 1.00521 A26 1.66337 0.00151 0.00000 0.00828 0.00860 1.67196 A27 2.47784 0.00053 0.00000 0.00899 0.00882 2.48666 A28 2.05847 0.00064 0.00000 0.00684 0.00674 2.06521 A29 2.08976 0.00313 0.00000 0.00009 0.00082 2.09057 A30 1.98383 -0.00124 0.00000 -0.00428 -0.00463 1.97921 D1 0.76818 -0.00164 0.00000 -0.04837 -0.04907 0.71911 D2 -2.00256 -0.00126 0.00000 -0.04680 -0.04705 -2.04961 D3 3.11700 -0.00331 0.00000 -0.02872 -0.02922 3.08778 D4 0.34626 -0.00292 0.00000 -0.02716 -0.02720 0.31906 D5 -0.63020 0.00248 0.00000 -0.03716 -0.03736 -0.66756 D6 2.88225 0.00287 0.00000 -0.03559 -0.03534 2.84691 D7 -3.13870 0.00045 0.00000 -0.00926 -0.00931 3.13518 D8 1.05780 -0.00081 0.00000 -0.01758 -0.01759 1.04021 D9 -1.39659 -0.00200 0.00000 -0.04046 -0.04082 -1.43741 D10 1.42196 0.00208 0.00000 0.01121 0.01149 1.43344 D11 -0.66473 0.00081 0.00000 0.00289 0.00321 -0.66152 D12 -3.11912 -0.00037 0.00000 -0.01999 -0.02002 -3.13914 D13 -1.06220 0.00200 0.00000 -0.00351 -0.00343 -1.06562 D14 3.13430 0.00074 0.00000 -0.01183 -0.01171 3.12260 D15 0.67992 -0.00045 0.00000 -0.03471 -0.03494 0.64498 D16 -0.77547 0.00190 0.00000 0.05381 0.05445 -0.72102 D17 -3.10485 0.00196 0.00000 0.01738 0.01794 -3.08691 D18 0.62563 -0.00142 0.00000 0.02971 0.02961 0.65524 D19 1.99587 0.00144 0.00000 0.05191 0.05210 2.04797 D20 -0.33352 0.00151 0.00000 0.01547 0.01559 -0.31793 D21 -2.88622 -0.00187 0.00000 0.02780 0.02726 -2.85896 D22 3.13486 0.00032 0.00000 0.00893 0.00943 -3.13889 D23 -1.07808 0.00220 0.00000 0.02210 0.02254 -1.05553 D24 1.41238 0.00198 0.00000 0.02895 0.02965 1.44203 D25 -1.42341 -0.00177 0.00000 -0.02561 -0.02605 -1.44946 D26 0.64684 0.00011 0.00000 -0.01244 -0.01294 0.63390 D27 3.13729 -0.00012 0.00000 -0.00560 -0.00583 3.13146 D28 1.05290 -0.00105 0.00000 -0.00442 -0.00431 1.04859 D29 3.12315 0.00084 0.00000 0.00875 0.00880 3.13195 D30 -0.66958 0.00061 0.00000 0.01560 0.01591 -0.65367 D31 0.77207 -0.00175 0.00000 -0.06024 -0.06088 0.71119 D32 -2.00609 -0.00110 0.00000 -0.04338 -0.04366 -2.04975 D33 -0.63754 0.00261 0.00000 -0.04605 -0.04616 -0.68370 D34 2.86748 0.00326 0.00000 -0.02919 -0.02894 2.83854 D35 3.09462 -0.00237 0.00000 -0.01552 -0.01609 3.07853 D36 0.31646 -0.00172 0.00000 0.00134 0.00112 0.31758 D37 -0.77751 0.00184 0.00000 0.06993 0.07007 -0.70744 D38 0.59509 -0.00074 0.00000 0.06067 0.06049 0.65558 D39 3.13823 0.00334 0.00000 0.06401 0.06427 -3.08069 D40 1.99959 0.00126 0.00000 0.05491 0.05480 2.05439 D41 -2.91100 -0.00132 0.00000 0.04565 0.04522 -2.86578 D42 -0.36785 0.00276 0.00000 0.04900 0.04900 -0.31885 Item Value Threshold Converged? Maximum Force 0.009634 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.208211 0.001800 NO RMS Displacement 0.060448 0.001200 NO Predicted change in Energy=-2.550179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457558 0.067233 0.519510 2 6 0 1.121516 -0.511058 -0.706339 3 6 0 0.174652 0.094499 -1.533696 4 6 0 -0.168625 -0.097138 1.524493 5 6 0 -1.128294 0.509741 0.712246 6 6 0 -1.461993 -0.060040 -0.512998 7 1 0 2.152269 -0.437068 1.169073 8 1 0 1.318386 -1.559353 -0.844298 9 1 0 -1.332080 1.555644 0.856916 10 1 0 -1.506114 -1.131645 -0.581969 11 1 0 -2.160306 0.439190 -1.162231 12 1 0 1.525488 1.138899 0.575329 13 1 0 -0.107739 -0.393668 -2.451147 14 1 0 0.151282 1.166916 -1.596647 15 1 0 -0.155910 -1.170137 1.590171 16 1 0 0.119870 0.387914 2.441216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396442 0.000000 3 C 2.421207 1.395625 0.000000 4 C 1.918718 2.610059 3.083356 0.000000 5 C 2.630512 2.848871 2.629516 1.396071 0.000000 6 C 3.099362 2.629699 1.935023 2.413617 1.391844 7 H 1.076511 2.141284 3.390942 2.372430 3.444885 8 H 2.127233 1.075505 2.125705 3.156017 3.562334 9 H 3.179825 3.568636 3.181228 2.128609 1.075346 10 H 3.381407 2.702782 2.287835 2.701160 2.124121 11 H 4.006937 3.446906 2.389315 3.387171 2.140956 12 H 1.075266 2.127962 2.713579 2.301894 2.730778 13 H 3.389305 2.137570 1.076926 3.987149 3.444523 14 H 2.719150 2.132979 1.074517 3.382557 2.720328 15 H 2.297973 2.709273 3.386314 1.075083 2.130323 16 H 2.363303 3.423237 3.986103 1.076515 2.135906 6 7 8 9 10 6 C 0.000000 7 H 4.004298 0.000000 8 H 3.176194 2.451233 0.000000 9 H 2.122257 4.026044 4.429707 0.000000 10 H 1.074729 4.114894 2.868720 3.053228 0.000000 11 H 1.076278 4.980071 4.024494 2.451404 1.797830 12 H 3.398080 1.796958 3.055943 2.901493 3.960469 13 H 2.387830 4.267964 2.444304 4.030150 2.448242 14 H 2.298341 3.771726 3.059526 2.893345 3.009969 15 H 2.713207 2.458130 2.872573 3.057928 2.557875 16 H 3.380878 2.535664 4.002860 2.445764 3.754002 11 12 13 14 15 11 H 0.000000 12 H 4.134463 0.000000 13 H 2.562808 3.765069 0.000000 14 H 2.462061 2.570351 1.797966 0.000000 15 H 3.766066 3.031279 4.115517 3.963836 0.000000 16 H 4.264582 2.453829 4.959627 4.112441 1.796623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520873 0.137827 -0.260917 2 6 0 -0.748358 1.181542 0.252825 3 6 0 0.525709 1.431558 -0.259049 4 6 0 -0.528136 -1.419199 0.260255 5 6 0 0.750888 -1.188280 -0.249439 6 6 0 1.521990 -0.145421 0.255611 7 1 0 -2.480916 -0.074504 0.177387 8 1 0 -0.979633 1.547609 1.237314 9 1 0 0.985130 -1.562891 -1.229830 10 1 0 1.472950 0.061262 1.309138 11 1 0 2.484540 0.065876 -0.177084 12 1 0 -1.487312 -0.047098 -1.319630 13 1 0 1.125310 2.208169 0.184938 14 1 0 0.692813 1.314419 -1.314009 15 1 0 -0.686991 -1.308885 1.317799 16 1 0 -1.133208 -2.192119 -0.181749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964163 4.2502169 2.5382855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9389467427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617014164 A.U. after 14 cycles Convg = 0.6322D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491915 0.005473476 -0.003680550 2 6 0.001217825 0.000906664 -0.004935868 3 6 0.009544214 0.003939307 -0.000757919 4 6 -0.002873716 -0.004299782 0.003092690 5 6 -0.002461446 0.001608810 -0.000601081 6 6 -0.004687842 -0.007634750 0.005289639 7 1 0.001073686 -0.000661883 -0.001947526 8 1 -0.000401817 -0.000397035 0.000226629 9 1 0.000605053 0.000502551 0.000178197 10 1 -0.004368802 0.000006770 0.001780769 11 1 -0.000653570 0.000835262 0.001626545 12 1 0.003030664 -0.000216027 -0.001479831 13 1 0.001389141 -0.000291173 0.000296756 14 1 0.003572339 0.000027141 -0.002031415 15 1 -0.003004144 0.000178985 0.002023186 16 1 -0.002473500 0.000021686 0.000919779 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544214 RMS 0.002937280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013519820 RMS 0.004042104 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07669 0.00097 0.00896 0.01704 0.01753 Eigenvalues --- 0.02037 0.02125 0.02454 0.02671 0.02858 Eigenvalues --- 0.03162 0.03921 0.04584 0.06026 0.06518 Eigenvalues --- 0.07703 0.08375 0.08691 0.09922 0.11179 Eigenvalues --- 0.11916 0.12572 0.13558 0.14890 0.15001 Eigenvalues --- 0.15961 0.19495 0.27943 0.36031 0.36032 Eigenvalues --- 0.36036 0.36053 0.36057 0.36060 0.36061 Eigenvalues --- 0.36071 0.36370 0.36378 0.38372 0.39768 Eigenvalues --- 0.40763 0.444441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D39 D42 D37 A16 1 0.25028 0.22476 0.22101 0.21241 0.21199 D28 D40 D3 A10 D1 1 0.21108 0.20866 0.20737 -0.18805 0.18698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03214 0.10884 0.00471 -0.07669 2 R2 -0.66104 -0.05000 -0.00035 0.00097 3 R3 0.00172 0.00067 -0.00022 0.00896 4 R4 0.00142 0.00277 -0.00021 0.01704 5 R5 -0.03228 -0.09835 -0.00077 0.01753 6 R6 0.00000 0.00038 0.00011 0.02037 7 R7 0.65949 -0.03816 -0.00037 0.02125 8 R8 -0.00173 -0.00092 -0.00125 0.02454 9 R9 -0.00144 0.00300 0.00116 0.02671 10 R10 -0.03154 0.08980 0.00297 0.02858 11 R11 -0.00144 0.00000 0.00130 0.03162 12 R12 -0.00173 0.00155 0.00268 0.03921 13 R13 0.03178 -0.11504 -0.00125 0.04584 14 R14 0.00000 0.00136 0.00074 0.06026 15 R15 0.00143 0.00190 0.00203 0.06518 16 R16 0.00173 -0.00109 -0.00699 0.07703 17 A1 0.07150 0.16441 0.00336 0.08375 18 A2 -0.00321 -0.07337 -0.00064 0.08691 19 A3 -0.01488 -0.04331 0.00318 0.09922 20 A4 -0.01483 -0.02478 0.00109 0.11179 21 A5 0.00839 0.08105 0.00018 0.11916 22 A6 -0.01591 -0.03346 0.00025 0.12572 23 A7 -0.00006 -0.00730 0.00748 0.13558 24 A8 0.00988 -0.00050 -0.00069 0.14890 25 A9 -0.00996 0.02380 -0.00057 0.15001 26 A10 -0.07173 -0.18805 0.00314 0.15961 27 A11 0.00345 0.08945 0.00127 0.19495 28 A12 0.01415 -0.01121 -0.02051 0.27943 29 A13 0.01489 0.04550 0.00007 0.36031 30 A14 -0.00793 -0.01306 -0.00019 0.36032 31 A15 0.01557 0.00103 -0.00016 0.36036 32 A16 -0.07138 0.21199 0.00005 0.36053 33 A17 -0.00882 0.04728 0.00020 0.36057 34 A18 0.01526 -0.02620 0.00024 0.36060 35 A19 0.01515 -0.01641 0.00010 0.36061 36 A20 0.00300 -0.09131 -0.00030 0.36071 37 A21 0.01612 -0.03094 0.00020 0.36370 38 A22 0.00023 -0.02994 0.00048 0.36378 39 A23 -0.01038 0.00265 0.00089 0.38372 40 A24 0.01007 0.02572 -0.00431 0.39768 41 A25 0.07102 -0.13994 -0.01094 0.40763 42 A26 0.00786 -0.03479 -0.02623 0.44444 43 A27 -0.01504 0.02676 0.000001000.00000 44 A28 -0.01402 0.00970 0.000001000.00000 45 A29 -0.00291 0.06545 0.000001000.00000 46 A30 -0.01590 0.01267 0.000001000.00000 47 D1 0.05814 0.18698 0.000001000.00000 48 D2 0.06062 0.13440 0.000001000.00000 49 D3 0.05264 0.20737 0.000001000.00000 50 D4 0.05511 0.15479 0.000001000.00000 51 D5 -0.01192 -0.06480 0.000001000.00000 52 D6 -0.00944 -0.11738 0.000001000.00000 53 D7 -0.00049 0.16258 0.000001000.00000 54 D8 0.03951 0.09243 0.000001000.00000 55 D9 0.08847 0.09038 0.000001000.00000 56 D10 -0.08888 0.07570 0.000001000.00000 57 D11 -0.04887 0.00556 0.000001000.00000 58 D12 0.00008 0.00351 0.000001000.00000 59 D13 -0.03975 0.02048 0.000001000.00000 60 D14 0.00026 -0.04967 0.000001000.00000 61 D15 0.04921 -0.05172 0.000001000.00000 62 D16 0.05981 0.13508 0.000001000.00000 63 D17 0.05336 0.13836 0.000001000.00000 64 D18 -0.01118 -0.00363 0.000001000.00000 65 D19 0.06148 0.18255 0.000001000.00000 66 D20 0.05503 0.18583 0.000001000.00000 67 D21 -0.00951 0.04383 0.000001000.00000 68 D22 0.00042 0.25028 0.000001000.00000 69 D23 0.03915 0.15588 0.000001000.00000 70 D24 0.08827 0.13685 0.000001000.00000 71 D25 -0.08792 0.15187 0.000001000.00000 72 D26 -0.04919 0.05746 0.000001000.00000 73 D27 -0.00007 0.03843 0.000001000.00000 74 D28 -0.03882 0.21108 0.000001000.00000 75 D29 -0.00009 0.11668 0.000001000.00000 76 D30 0.04903 0.09765 0.000001000.00000 77 D31 -0.05934 0.10407 0.000001000.00000 78 D32 -0.06128 0.10290 0.000001000.00000 79 D33 0.01087 -0.11214 0.000001000.00000 80 D34 0.00893 -0.11331 0.000001000.00000 81 D35 -0.05330 0.13545 0.000001000.00000 82 D36 -0.05523 0.13428 0.000001000.00000 83 D37 -0.05816 0.21241 0.000001000.00000 84 D38 0.01191 0.06159 0.000001000.00000 85 D39 -0.05295 0.22476 0.000001000.00000 86 D40 -0.06061 0.20866 0.000001000.00000 87 D41 0.00946 0.05785 0.000001000.00000 88 D42 -0.05540 0.22101 0.000001000.00000 RFO step: Lambda0=2.877424774D-04 Lambda=-5.35885423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03877369 RMS(Int)= 0.00048058 Iteration 2 RMS(Cart)= 0.00045959 RMS(Int)= 0.00021007 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63889 -0.00660 0.00000 -0.01534 -0.01572 2.62318 R2 5.85695 0.01144 0.00000 0.08059 0.08097 5.93791 R3 2.03431 -0.00017 0.00000 -0.00102 -0.00102 2.03329 R4 2.03196 -0.00010 0.00000 -0.00076 -0.00076 2.03120 R5 2.63735 -0.01105 0.00000 -0.00718 -0.00751 2.62984 R6 2.03241 0.00028 0.00000 0.00094 0.00094 2.03335 R7 5.82670 0.01352 0.00000 0.11568 0.11593 5.94263 R8 2.03509 -0.00049 0.00000 -0.00171 -0.00171 2.03339 R9 2.03054 0.00007 0.00000 -0.00013 -0.00013 2.03041 R10 2.63819 -0.00452 0.00000 -0.01185 -0.01218 2.62602 R11 2.03161 -0.00009 0.00000 -0.00107 -0.00107 2.03054 R12 2.03432 0.00013 0.00000 -0.00072 -0.00072 2.03359 R13 2.63020 -0.00588 0.00000 0.00041 0.00004 2.63024 R14 2.03211 0.00040 0.00000 0.00091 0.00091 2.03302 R15 2.03094 0.00006 0.00000 0.00028 0.00028 2.03122 R16 2.03387 -0.00017 0.00000 -0.00089 -0.00089 2.03298 A1 1.00496 0.00949 0.00000 0.00357 0.00339 1.00834 A2 2.08401 -0.00617 0.00000 0.00107 0.00129 2.08530 A3 2.06406 0.00046 0.00000 0.00361 0.00357 2.06764 A4 2.48107 -0.00397 0.00000 -0.02271 -0.02267 2.45840 A5 1.68880 0.00124 0.00000 0.00280 0.00272 1.69152 A6 1.97664 0.00167 0.00000 0.00736 0.00709 1.98374 A7 2.09900 -0.00593 0.00000 -0.00065 -0.00108 2.09792 A8 2.06257 0.00293 0.00000 0.00362 0.00365 2.06622 A9 2.06130 0.00357 0.00000 0.00501 0.00507 2.06637 A10 1.00105 0.00667 0.00000 0.00963 0.00925 1.01031 A11 2.07859 -0.00426 0.00000 -0.01071 -0.01051 2.06808 A12 2.07434 -0.00007 0.00000 -0.00314 -0.00324 2.07111 A13 2.47770 -0.00258 0.00000 -0.01661 -0.01643 2.46126 A14 1.68879 0.00090 0.00000 0.01078 0.01087 1.69965 A15 1.97882 0.00119 0.00000 0.00741 0.00732 1.98615 A16 1.01509 0.00860 0.00000 -0.00788 -0.00825 1.00684 A17 1.69240 0.00149 0.00000 0.00350 0.00346 1.69587 A18 2.47636 -0.00351 0.00000 -0.02038 -0.02018 2.45618 A19 2.06864 -0.00003 0.00000 0.00126 0.00112 2.06976 A20 2.07579 -0.00532 0.00000 0.00373 0.00388 2.07966 A21 1.97633 0.00123 0.00000 0.00949 0.00930 1.98563 A22 2.09326 -0.00441 0.00000 0.00354 0.00249 2.09576 A23 2.06553 0.00187 0.00000 0.00065 0.00089 2.06642 A24 2.06140 0.00344 0.00000 0.00764 0.00782 2.06922 A25 1.00521 0.00566 0.00000 0.00548 0.00509 1.01030 A26 1.67196 0.00248 0.00000 0.01790 0.01815 1.69011 A27 2.48666 -0.00335 0.00000 -0.01305 -0.01310 2.47356 A28 2.06521 0.00068 0.00000 -0.00442 -0.00467 2.06055 A29 2.09057 -0.00409 0.00000 -0.01200 -0.01183 2.07875 A30 1.97921 0.00054 0.00000 0.00418 0.00403 1.98324 D1 0.71911 0.00633 0.00000 0.04206 0.04184 0.76095 D2 -2.04961 0.00384 0.00000 0.01730 0.01727 -2.03233 D3 3.08778 0.00511 0.00000 0.01512 0.01489 3.10266 D4 0.31906 0.00262 0.00000 -0.00964 -0.00968 0.30939 D5 -0.66756 -0.00132 0.00000 0.03857 0.03855 -0.62902 D6 2.84691 -0.00382 0.00000 0.01382 0.01398 2.86089 D7 3.13518 0.00065 0.00000 0.00607 0.00596 3.14114 D8 1.04021 0.00291 0.00000 0.02486 0.02478 1.06499 D9 -1.43741 0.00215 0.00000 -0.00170 -0.00185 -1.43925 D10 1.43344 -0.00229 0.00000 -0.01079 -0.01068 1.42276 D11 -0.66152 -0.00002 0.00000 0.00801 0.00814 -0.65339 D12 -3.13914 -0.00078 0.00000 -0.01855 -0.01849 3.12555 D13 -1.06562 -0.00171 0.00000 0.00778 0.00773 -1.05789 D14 3.12260 0.00055 0.00000 0.02658 0.02655 -3.13404 D15 0.64498 -0.00021 0.00000 0.00002 -0.00007 0.64490 D16 -0.72102 -0.00433 0.00000 -0.04393 -0.04356 -0.76458 D17 -3.08691 -0.00367 0.00000 -0.02915 -0.02892 -3.11583 D18 0.65524 0.00153 0.00000 -0.02012 -0.02008 0.63516 D19 2.04797 -0.00198 0.00000 -0.01948 -0.01929 2.02867 D20 -0.31793 -0.00132 0.00000 -0.00470 -0.00466 -0.32258 D21 -2.85896 0.00389 0.00000 0.00433 0.00418 -2.85477 D22 -3.13889 0.00060 0.00000 -0.00896 -0.00872 3.13557 D23 -1.05553 -0.00219 0.00000 -0.00806 -0.00790 -1.06343 D24 1.44203 -0.00240 0.00000 -0.01509 -0.01485 1.42718 D25 -1.44946 0.00272 0.00000 -0.00730 -0.00734 -1.45681 D26 0.63390 -0.00008 0.00000 -0.00639 -0.00652 0.62738 D27 3.13146 -0.00028 0.00000 -0.01342 -0.01347 3.11800 D28 1.04859 0.00285 0.00000 0.00433 0.00436 1.05296 D29 3.13195 0.00005 0.00000 0.00524 0.00519 3.13714 D30 -0.65367 -0.00015 0.00000 -0.00180 -0.00176 -0.65543 D31 0.71119 0.00711 0.00000 0.05206 0.05182 0.76301 D32 -2.04975 0.00372 0.00000 0.01616 0.01607 -2.03368 D33 -0.68370 -0.00062 0.00000 0.05347 0.05343 -0.63027 D34 2.83854 -0.00401 0.00000 0.01757 0.01768 2.85621 D35 3.07853 0.00600 0.00000 0.02543 0.02518 3.10371 D36 0.31758 0.00261 0.00000 -0.01047 -0.01057 0.30701 D37 -0.70744 -0.00572 0.00000 -0.05976 -0.05983 -0.76727 D38 0.65558 0.00103 0.00000 -0.02815 -0.02828 0.62730 D39 -3.08069 -0.00397 0.00000 -0.04892 -0.04887 -3.12956 D40 2.05439 -0.00267 0.00000 -0.02544 -0.02551 2.02888 D41 -2.86578 0.00408 0.00000 0.00617 0.00604 -2.85974 D42 -0.31885 -0.00092 0.00000 -0.01460 -0.01455 -0.33340 Item Value Threshold Converged? Maximum Force 0.013520 0.000450 NO RMS Force 0.004042 0.000300 NO Maximum Displacement 0.114637 0.001800 NO RMS Displacement 0.038872 0.001200 NO Predicted change in Energy=-2.652719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493131 0.079656 0.485961 2 6 0 1.139793 -0.506605 -0.721657 3 6 0 0.210176 0.109992 -1.553709 4 6 0 -0.215386 -0.110736 1.554238 5 6 0 -1.137529 0.510201 0.720479 6 6 0 -1.489150 -0.077728 -0.491125 7 1 0 2.185746 -0.424726 1.136804 8 1 0 1.326981 -1.557895 -0.854056 9 1 0 -1.321801 1.561616 0.854568 10 1 0 -1.553657 -1.149849 -0.533013 11 1 0 -2.196190 0.422098 -1.129582 12 1 0 1.556568 1.151480 0.535976 13 1 0 -0.061549 -0.380458 -2.472103 14 1 0 0.207218 1.182530 -1.617641 15 1 0 -0.216573 -1.183616 1.613505 16 1 0 0.072181 0.373968 2.470986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388125 0.000000 3 C 2.409802 1.391650 0.000000 4 C 2.023980 2.678231 3.144704 0.000000 5 C 2.675956 2.880945 2.673651 1.389628 0.000000 6 C 3.142207 2.673653 2.012967 2.409787 1.391863 7 H 1.075970 2.134150 3.380482 2.457290 3.477293 8 H 2.122457 1.076002 2.125703 3.205159 3.581897 9 H 3.202487 3.580708 3.202182 2.123783 1.075830 10 H 3.439899 2.775611 2.395856 2.688371 2.121360 11 H 4.042070 3.486785 2.463309 3.377926 2.133366 12 H 1.074864 2.122402 2.695228 2.402055 2.775506 13 H 3.373259 2.126781 1.076022 4.038297 3.484765 14 H 2.700934 2.127360 1.074447 3.451369 2.779779 15 H 2.406304 2.784072 3.447721 1.074517 2.124776 16 H 2.458871 3.479680 4.035703 1.076132 2.132190 6 7 8 9 10 6 C 0.000000 7 H 4.034280 0.000000 8 H 3.202063 2.446440 0.000000 9 H 2.127521 4.040804 4.434726 0.000000 10 H 1.074876 4.158993 2.927054 3.054698 0.000000 11 H 1.075806 5.005494 4.050805 2.449471 1.799934 12 H 3.441262 1.800356 3.053787 2.924845 4.014019 13 H 2.460480 4.251647 2.435663 4.052978 2.564843 14 H 2.394777 3.752973 3.057264 2.931454 3.117225 15 H 2.696647 2.564039 2.934536 3.055130 2.529125 16 H 3.378740 2.623949 4.045061 2.442642 3.740237 11 12 13 14 15 11 H 0.000000 12 H 4.170044 0.000000 13 H 2.646346 3.743485 0.000000 14 H 2.567650 2.541608 1.801465 0.000000 15 H 3.744559 3.123743 4.166688 4.027226 0.000000 16 H 4.255809 2.559725 5.002117 4.169997 1.801311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963218 -1.215757 -0.257479 2 6 0 -1.413106 -0.017850 0.280581 3 6 0 -0.988495 1.193912 -0.256102 4 6 0 0.993675 -1.192520 0.258782 5 6 0 1.411886 0.016698 -0.283395 6 6 0 0.958168 1.217004 0.255761 7 1 0 -1.270329 -2.145253 0.189100 8 1 0 -1.810280 -0.023417 1.280582 9 1 0 1.807571 0.019268 -1.283813 10 1 0 0.814621 1.271193 1.319629 11 1 0 1.283126 2.143821 -0.183296 12 1 0 -0.814476 -1.276207 -1.320284 13 1 0 -1.335401 2.105888 0.197528 14 1 0 -0.845698 1.265209 -1.318627 15 1 0 0.851757 -1.257657 1.321892 16 1 0 1.325640 -2.111768 -0.191599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5965411 4.0297165 2.4741589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7445304599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619232033 A.U. after 14 cycles Convg = 0.6085D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574924 0.000220512 -0.001117655 2 6 0.000734936 0.000250427 0.001126308 3 6 -0.000449371 -0.001078579 0.000012201 4 6 -0.002814274 0.001614843 0.000112489 5 6 0.000672472 -0.000941961 0.001345722 6 6 0.000519079 -0.000620651 0.000604400 7 1 -0.000010997 -0.000556828 -0.000458877 8 1 -0.000563883 0.000131853 0.000130078 9 1 0.000370473 -0.000027261 -0.000466584 10 1 0.000306006 0.000173822 -0.001013898 11 1 0.000645075 0.000634122 -0.000522550 12 1 -0.000900929 -0.000357236 0.000977161 13 1 -0.000907475 0.000263310 -0.000084841 14 1 -0.000500962 -0.000058565 0.000145517 15 1 0.001379610 0.000158856 -0.000600111 16 1 -0.000054684 0.000193336 -0.000189359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814274 RMS 0.000798859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002010133 RMS 0.000696470 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08594 0.00804 0.00993 0.01656 0.01699 Eigenvalues --- 0.02099 0.02147 0.02546 0.02619 0.02784 Eigenvalues --- 0.03169 0.03966 0.04888 0.06157 0.06562 Eigenvalues --- 0.08243 0.08738 0.08965 0.09996 0.11149 Eigenvalues --- 0.11899 0.12502 0.13655 0.15041 0.15128 Eigenvalues --- 0.15573 0.19632 0.28644 0.36031 0.36032 Eigenvalues --- 0.36037 0.36053 0.36057 0.36060 0.36062 Eigenvalues --- 0.36081 0.36370 0.36384 0.38366 0.39910 Eigenvalues --- 0.40765 0.448581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D39 D37 A16 D3 1 0.23719 0.23344 0.22954 0.22167 0.20196 D28 D4 D42 D40 D25 1 0.19961 0.19230 0.18745 0.18355 0.18290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03248 0.10928 -0.00290 -0.08594 2 R2 -0.65816 -0.05707 0.00043 0.00804 3 R3 0.00172 0.00093 0.00071 0.00993 4 R4 0.00143 0.00364 -0.00026 0.01656 5 R5 -0.03212 -0.09977 -0.00012 0.01699 6 R6 0.00000 0.00082 -0.00009 0.02099 7 R7 0.65875 -0.07958 0.00020 0.02147 8 R8 -0.00172 -0.00132 0.00033 0.02546 9 R9 -0.00143 0.00247 0.00016 0.02619 10 R10 -0.03257 0.09351 0.00016 0.02784 11 R11 -0.00142 0.00028 0.00001 0.03169 12 R12 -0.00172 0.00147 0.00022 0.03966 13 R13 0.03236 -0.11398 0.00085 0.04888 14 R14 0.00000 0.00156 -0.00028 0.06157 15 R15 0.00143 0.00185 0.00124 0.06562 16 R16 0.00173 -0.00150 -0.00134 0.08243 17 A1 0.07340 0.17002 -0.00065 0.08738 18 A2 -0.00236 -0.07428 0.00211 0.08965 19 A3 -0.01475 -0.05056 -0.00004 0.09996 20 A4 -0.01767 -0.01205 0.00020 0.11149 21 A5 0.00937 0.07972 -0.00048 0.11899 22 A6 -0.01575 -0.03323 0.00030 0.12502 23 A7 -0.00034 -0.02105 -0.00052 0.13655 24 A8 0.00838 -0.00131 0.00019 0.15041 25 A9 -0.00802 0.02387 0.00015 0.15128 26 A10 -0.07303 -0.17450 -0.00053 0.15573 27 A11 0.00327 0.10088 0.00215 0.19632 28 A12 0.01508 -0.01109 0.00326 0.28644 29 A13 0.01673 0.03706 0.00002 0.36031 30 A14 -0.00979 -0.02360 -0.00017 0.36032 31 A15 0.01572 -0.00017 0.00010 0.36037 32 A16 -0.07318 0.22167 0.00006 0.36053 33 A17 -0.00965 0.05398 0.00016 0.36057 34 A18 0.01750 -0.03326 0.00001 0.36060 35 A19 0.01479 -0.02447 -0.00009 0.36062 36 A20 0.00242 -0.09260 -0.00043 0.36081 37 A21 0.01575 -0.02619 0.00002 0.36370 38 A22 0.00045 -0.04149 -0.00032 0.36384 39 A23 -0.00822 0.00087 0.00042 0.38366 40 A24 0.00782 0.02622 -0.00169 0.39910 41 A25 0.07307 -0.12767 -0.00073 0.40765 42 A26 0.01017 -0.06493 0.00201 0.44858 43 A27 -0.01717 0.03892 0.000001000.00000 44 A28 -0.01470 0.00957 0.000001000.00000 45 A29 -0.00402 0.09173 0.000001000.00000 46 A30 -0.01573 0.00412 0.000001000.00000 47 D1 0.06196 0.16200 0.000001000.00000 48 D2 0.06348 0.15233 0.000001000.00000 49 D3 0.05452 0.20196 0.000001000.00000 50 D4 0.05604 0.19230 0.000001000.00000 51 D5 -0.01059 -0.09690 0.000001000.00000 52 D6 -0.00907 -0.10656 0.000001000.00000 53 D7 0.00016 0.15050 0.000001000.00000 54 D8 0.03976 0.06992 0.000001000.00000 55 D9 0.08870 0.13393 0.000001000.00000 56 D10 -0.08828 0.07219 0.000001000.00000 57 D11 -0.04867 -0.00839 0.000001000.00000 58 D12 0.00027 0.05563 0.000001000.00000 59 D13 -0.03957 0.00077 0.000001000.00000 60 D14 0.00003 -0.07982 0.000001000.00000 61 D15 0.04897 -0.01580 0.000001000.00000 62 D16 0.06202 0.14477 0.000001000.00000 63 D17 0.05365 0.16042 0.000001000.00000 64 D18 -0.01071 0.00518 0.000001000.00000 65 D19 0.06372 0.14949 0.000001000.00000 66 D20 0.05535 0.16514 0.000001000.00000 67 D21 -0.00901 0.00990 0.000001000.00000 68 D22 -0.00020 0.23719 0.000001000.00000 69 D23 0.03943 0.12535 0.000001000.00000 70 D24 0.08797 0.11991 0.000001000.00000 71 D25 -0.08822 0.18290 0.000001000.00000 72 D26 -0.04859 0.07106 0.000001000.00000 73 D27 -0.00005 0.06562 0.000001000.00000 74 D28 -0.03950 0.19961 0.000001000.00000 75 D29 0.00013 0.08777 0.000001000.00000 76 D30 0.04867 0.08233 0.000001000.00000 77 D31 -0.06215 0.08295 0.000001000.00000 78 D32 -0.06383 0.12390 0.000001000.00000 79 D33 0.01073 -0.15638 0.000001000.00000 80 D34 0.00905 -0.11543 0.000001000.00000 81 D35 -0.05406 0.11102 0.000001000.00000 82 D36 -0.05574 0.15198 0.000001000.00000 83 D37 -0.06213 0.22954 0.000001000.00000 84 D38 0.01008 0.05153 0.000001000.00000 85 D39 -0.05446 0.23344 0.000001000.00000 86 D40 -0.06358 0.18355 0.000001000.00000 87 D41 0.00863 0.00554 0.000001000.00000 88 D42 -0.05591 0.18745 0.000001000.00000 RFO step: Lambda0=9.780098863D-05 Lambda=-2.88363095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01095007 RMS(Int)= 0.00012337 Iteration 2 RMS(Cart)= 0.00012061 RMS(Int)= 0.00006160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62318 -0.00061 0.00000 0.00400 0.00399 2.62717 R2 5.93791 -0.00051 0.00000 0.01818 0.01819 5.95611 R3 2.03329 -0.00002 0.00000 -0.00030 -0.00030 2.03299 R4 2.03120 -0.00036 0.00000 -0.00115 -0.00115 2.03005 R5 2.62984 0.00107 0.00000 -0.00488 -0.00488 2.62496 R6 2.03335 -0.00024 0.00000 -0.00043 -0.00043 2.03292 R7 5.94263 -0.00045 0.00000 0.01762 0.01761 5.96024 R8 2.03339 0.00018 0.00000 -0.00007 -0.00007 2.03332 R9 2.03041 -0.00007 0.00000 -0.00048 -0.00048 2.02992 R10 2.62602 -0.00201 0.00000 -0.00008 -0.00008 2.62594 R11 2.03054 -0.00019 0.00000 -0.00093 -0.00093 2.02961 R12 2.03359 -0.00009 0.00000 -0.00065 -0.00065 2.03294 R13 2.63024 0.00040 0.00000 -0.00698 -0.00699 2.62325 R14 2.03302 -0.00015 0.00000 -0.00011 -0.00011 2.03291 R15 2.03122 -0.00015 0.00000 -0.00066 -0.00066 2.03056 R16 2.03298 0.00018 0.00000 -0.00005 -0.00005 2.03293 A1 1.00834 -0.00177 0.00000 -0.00009 -0.00005 1.00830 A2 2.08530 0.00075 0.00000 -0.00531 -0.00534 2.07996 A3 2.06764 0.00036 0.00000 0.00922 0.00919 2.07683 A4 2.45840 0.00068 0.00000 -0.00396 -0.00398 2.45442 A5 1.69152 -0.00018 0.00000 -0.00139 -0.00140 1.69012 A6 1.98374 -0.00027 0.00000 0.00214 0.00213 1.98587 A7 2.09792 0.00149 0.00000 0.01043 0.01042 2.10834 A8 2.06622 -0.00050 0.00000 -0.00406 -0.00405 2.06217 A9 2.06637 -0.00109 0.00000 -0.00577 -0.00577 2.06060 A10 1.01031 0.00078 0.00000 -0.00558 -0.00551 1.00480 A11 2.06808 -0.00049 0.00000 0.00637 0.00627 2.07435 A12 2.07111 0.00038 0.00000 0.00674 0.00661 2.07771 A13 2.46126 -0.00028 0.00000 -0.00723 -0.00728 2.45399 A14 1.69965 -0.00023 0.00000 -0.00839 -0.00839 1.69127 A15 1.98615 0.00015 0.00000 0.00429 0.00405 1.99019 A16 1.00684 -0.00157 0.00000 0.00404 0.00408 1.01092 A17 1.69587 -0.00047 0.00000 -0.00597 -0.00606 1.68980 A18 2.45618 0.00077 0.00000 -0.00751 -0.00752 2.44866 A19 2.06976 0.00013 0.00000 0.00922 0.00919 2.07895 A20 2.07966 0.00090 0.00000 -0.00057 -0.00057 2.07910 A21 1.98563 -0.00021 0.00000 0.00220 0.00205 1.98768 A22 2.09576 0.00123 0.00000 0.00811 0.00811 2.10387 A23 2.06642 -0.00042 0.00000 -0.00378 -0.00378 2.06264 A24 2.06922 -0.00097 0.00000 -0.00562 -0.00564 2.06358 A25 1.01030 0.00087 0.00000 -0.00186 -0.00182 1.00848 A26 1.69011 0.00005 0.00000 -0.00828 -0.00827 1.68184 A27 2.47356 -0.00075 0.00000 -0.01039 -0.01045 2.46310 A28 2.06055 0.00100 0.00000 0.01284 0.01272 2.07327 A29 2.07875 -0.00100 0.00000 0.00025 0.00015 2.07890 A30 1.98324 0.00026 0.00000 0.00585 0.00555 1.98879 D1 0.76095 -0.00125 0.00000 0.00951 0.00951 0.77046 D2 -2.03233 -0.00070 0.00000 0.00878 0.00877 -2.02356 D3 3.10266 -0.00100 0.00000 0.00651 0.00653 3.10919 D4 0.30939 -0.00045 0.00000 0.00578 0.00579 0.31517 D5 -0.62902 0.00042 0.00000 0.01828 0.01828 -0.61074 D6 2.86089 0.00098 0.00000 0.01755 0.01754 2.87843 D7 3.14114 -0.00011 0.00000 0.00839 0.00843 -3.13362 D8 1.06499 -0.00109 0.00000 -0.01279 -0.01271 1.05228 D9 -1.43925 -0.00040 0.00000 0.01141 0.01140 -1.42785 D10 1.42276 0.00100 0.00000 0.01545 0.01545 1.43821 D11 -0.65339 0.00002 0.00000 -0.00573 -0.00569 -0.65908 D12 3.12555 0.00070 0.00000 0.01847 0.01842 -3.13921 D13 -1.05789 0.00082 0.00000 0.02040 0.02041 -1.03748 D14 -3.13404 -0.00016 0.00000 -0.00078 -0.00073 -3.13477 D15 0.64490 0.00052 0.00000 0.02342 0.02338 0.66829 D16 -0.76458 0.00016 0.00000 0.00275 0.00272 -0.76185 D17 -3.11583 0.00021 0.00000 0.01435 0.01439 -3.10144 D18 0.63516 0.00008 0.00000 -0.01725 -0.01733 0.61783 D19 2.02867 -0.00027 0.00000 0.00381 0.00380 2.03247 D20 -0.32258 -0.00023 0.00000 0.01541 0.01547 -0.30712 D21 -2.85477 -0.00035 0.00000 -0.01618 -0.01625 -2.87103 D22 3.13557 -0.00022 0.00000 0.01412 0.01414 -3.13348 D23 -1.06343 0.00058 0.00000 0.02827 0.02826 -1.03518 D24 1.42718 0.00046 0.00000 0.00691 0.00694 1.43413 D25 -1.45681 0.00001 0.00000 0.02168 0.02165 -1.43515 D26 0.62738 0.00081 0.00000 0.03582 0.03578 0.66316 D27 3.11800 0.00069 0.00000 0.01446 0.01446 3.13246 D28 1.05296 -0.00067 0.00000 -0.00053 -0.00050 1.05246 D29 3.13714 0.00013 0.00000 0.01362 0.01362 -3.13242 D30 -0.65543 0.00001 0.00000 -0.00774 -0.00769 -0.66312 D31 0.76301 -0.00143 0.00000 0.00331 0.00324 0.76625 D32 -2.03368 -0.00071 0.00000 0.00863 0.00857 -2.02511 D33 -0.63027 0.00035 0.00000 0.01555 0.01556 -0.61472 D34 2.85621 0.00108 0.00000 0.02087 0.02089 2.87711 D35 3.10371 -0.00108 0.00000 -0.00481 -0.00486 3.09885 D36 0.30701 -0.00036 0.00000 0.00051 0.00048 0.30749 D37 -0.76727 0.00025 0.00000 0.00893 0.00894 -0.75834 D38 0.62730 0.00016 0.00000 -0.01286 -0.01297 0.61433 D39 -3.12956 0.00068 0.00000 0.02167 0.02173 -3.10782 D40 2.02888 -0.00037 0.00000 0.00396 0.00396 2.03284 D41 -2.85974 -0.00046 0.00000 -0.01783 -0.01794 -2.87768 D42 -0.33340 0.00006 0.00000 0.01671 0.01676 -0.31665 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.053087 0.001800 NO RMS Displacement 0.010950 0.001200 NO Predicted change in Energy=-9.676439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493696 0.073531 0.490873 2 6 0 1.138354 -0.505049 -0.722279 3 6 0 0.218482 0.110596 -1.561521 4 6 0 -0.213946 -0.102737 1.555426 5 6 0 -1.143563 0.506479 0.721389 6 6 0 -1.499107 -0.079568 -0.485731 7 1 0 2.185890 -0.440568 1.134255 8 1 0 1.320221 -1.556927 -0.855575 9 1 0 -1.330394 1.557918 0.851209 10 1 0 -1.550183 -1.151213 -0.545508 11 1 0 -2.197464 0.427407 -1.128054 12 1 0 1.550968 1.144010 0.560271 13 1 0 -0.061938 -0.382962 -2.475583 14 1 0 0.202915 1.183030 -1.620909 15 1 0 -0.188481 -1.174827 1.614613 16 1 0 0.074511 0.390811 2.466755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390238 0.000000 3 C 2.416582 1.389068 0.000000 4 C 2.019996 2.679275 3.154024 0.000000 5 C 2.682483 2.883490 2.687670 1.389586 0.000000 6 C 3.151836 2.682012 2.035583 2.412157 1.388166 7 H 1.075811 2.132653 3.382555 2.459822 3.486059 8 H 2.121653 1.075775 2.119628 3.206441 3.579762 9 H 3.210721 3.581399 3.211701 2.121357 1.075771 10 H 3.440826 2.770741 2.398462 2.701621 2.125632 11 H 4.046086 3.487378 2.474885 3.378826 2.130118 12 H 1.074254 2.129455 2.710252 2.378998 2.773609 13 H 3.380569 2.128305 1.075985 4.043596 3.490223 14 H 2.712329 2.128895 1.074190 3.451967 2.785155 15 H 2.377163 2.769505 3.450472 1.074024 2.129981 16 H 2.453337 3.479119 4.040576 1.075787 2.131522 6 7 8 9 10 6 C 0.000000 7 H 4.041519 0.000000 8 H 3.204370 2.440300 0.000000 9 H 2.120669 4.054419 4.431832 0.000000 10 H 1.074525 4.157506 2.915470 3.055898 0.000000 11 H 1.075781 5.008514 4.047954 2.438719 1.802879 12 H 3.448801 1.800963 3.058255 2.925443 4.013469 13 H 2.473260 4.252879 2.431663 4.055064 2.555441 14 H 2.404093 3.762869 3.056383 2.933078 3.111034 15 H 2.707172 2.531307 2.919591 3.058537 2.553607 16 H 3.378566 2.631477 4.047636 2.438418 3.753824 11 12 13 14 15 11 H 0.000000 12 H 4.173093 0.000000 13 H 2.651981 3.761585 0.000000 14 H 2.564311 2.564433 1.803592 0.000000 15 H 3.758376 3.084530 4.168065 4.022597 0.000000 16 H 4.252748 2.526246 5.004404 4.165705 1.801814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968690 -1.215492 -0.252668 2 6 0 -1.413454 -0.009118 0.276112 3 6 0 -0.993603 1.200945 -0.261457 4 6 0 0.986895 -1.199205 0.253105 5 6 0 1.416551 0.011613 -0.276297 6 6 0 0.973929 1.212906 0.260343 7 1 0 -1.286699 -2.136741 0.202897 8 1 0 -1.808779 -0.008451 1.276617 9 1 0 1.814080 0.016536 -1.275911 10 1 0 0.807974 1.276337 1.320079 11 1 0 1.296447 2.136475 -0.187213 12 1 0 -0.802964 -1.290382 -1.311416 13 1 0 -1.327673 2.115934 0.195639 14 1 0 -0.835466 1.273826 -1.321441 15 1 0 0.820483 -1.277224 1.311287 16 1 0 1.312833 -2.116202 -0.205368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868485 4.0162490 2.4627874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5360781586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619259741 A.U. after 12 cycles Convg = 0.5501D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001982769 0.001733788 0.000401194 2 6 -0.000303322 0.000735839 -0.000785667 3 6 0.001351611 -0.000640135 0.001277715 4 6 0.002492086 -0.001245083 -0.000604938 5 6 0.000099280 -0.000075772 -0.000940508 6 6 -0.000293545 -0.000590031 0.000947530 7 1 -0.000100040 -0.000298706 -0.000094459 8 1 0.000084117 -0.000105168 0.000104941 9 1 -0.000056603 0.000037010 0.000036142 10 1 -0.000160459 0.000373542 -0.000238629 11 1 0.000379391 0.000117599 -0.000367388 12 1 0.001068348 -0.000012054 -0.000922024 13 1 -0.000442824 0.000244443 0.000115770 14 1 -0.000243631 -0.000168454 0.000139496 15 1 -0.001451613 -0.000048181 0.000677342 16 1 -0.000440025 -0.000058636 0.000253484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492086 RMS 0.000769646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001412343 RMS 0.000436596 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08407 0.00569 0.00879 0.01692 0.01954 Eigenvalues --- 0.02139 0.02176 0.02560 0.02693 0.03221 Eigenvalues --- 0.03807 0.04255 0.05285 0.06188 0.06499 Eigenvalues --- 0.07883 0.08730 0.09262 0.10402 0.11215 Eigenvalues --- 0.11936 0.12523 0.13658 0.15051 0.15145 Eigenvalues --- 0.15678 0.19717 0.29058 0.36031 0.36031 Eigenvalues --- 0.36042 0.36055 0.36060 0.36061 0.36063 Eigenvalues --- 0.36093 0.36370 0.36385 0.38393 0.40232 Eigenvalues --- 0.41059 0.460331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D39 D4 D3 D25 1 0.22923 0.22536 0.21100 0.20873 0.20258 A16 D37 A10 D2 D28 1 0.20223 0.19855 -0.18419 0.17972 0.17953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.10952 0.00071 -0.08407 2 R2 -0.65860 -0.08795 -0.00033 0.00569 3 R3 0.00172 0.00076 -0.00007 0.00879 4 R4 0.00143 0.00283 0.00000 0.01692 5 R5 -0.03295 -0.10583 -0.00001 0.01954 6 R6 0.00000 0.00153 -0.00015 0.02139 7 R7 0.65895 -0.05676 -0.00007 0.02176 8 R8 -0.00173 -0.00250 0.00030 0.02560 9 R9 -0.00143 0.00032 -0.00011 0.02693 10 R10 -0.03231 0.10162 -0.00020 0.03221 11 R11 -0.00142 -0.00037 0.00034 0.03807 12 R12 -0.00172 0.00100 -0.00052 0.04255 13 R13 0.03291 -0.11556 0.00114 0.05285 14 R14 0.00000 0.00182 0.00085 0.06188 15 R15 0.00143 -0.00111 -0.00013 0.06499 16 R16 0.00173 -0.00166 -0.00051 0.07883 17 A1 0.07357 0.16234 -0.00001 0.08730 18 A2 -0.00250 -0.07230 0.00063 0.09262 19 A3 -0.01407 -0.04908 -0.00205 0.10402 20 A4 -0.01707 -0.01697 0.00058 0.11215 21 A5 0.00840 0.08150 -0.00007 0.11936 22 A6 -0.01561 -0.02906 0.00005 0.12523 23 A7 0.00037 -0.02152 0.00106 0.13658 24 A8 0.00803 -0.00280 -0.00001 0.15051 25 A9 -0.00840 0.02221 0.00017 0.15145 26 A10 -0.07353 -0.18419 0.00144 0.15678 27 A11 0.00260 0.11671 -0.00027 0.19717 28 A12 0.01414 -0.01147 -0.00030 0.29058 29 A13 0.01674 0.01638 0.00003 0.36031 30 A14 -0.00846 -0.03208 -0.00002 0.36031 31 A15 0.01549 0.00711 0.00016 0.36042 32 A16 -0.07348 0.20223 0.00001 0.36055 33 A17 -0.00842 0.05869 -0.00009 0.36060 34 A18 0.01729 -0.04481 -0.00011 0.36061 35 A19 0.01405 -0.02302 0.00021 0.36063 36 A20 0.00195 -0.08827 -0.00030 0.36093 37 A21 0.01574 -0.01647 -0.00001 0.36370 38 A22 -0.00024 -0.03755 0.00009 0.36385 39 A23 -0.00817 -0.00158 0.00004 0.38393 40 A24 0.00846 0.02328 0.00162 0.40232 41 A25 0.07335 -0.13721 0.00110 0.41059 42 A26 0.00864 -0.07165 -0.00096 0.46033 43 A27 -0.01703 0.02760 0.000001000.00000 44 A28 -0.01383 0.00644 0.000001000.00000 45 A29 -0.00303 0.11228 0.000001000.00000 46 A30 -0.01556 0.00190 0.000001000.00000 47 D1 0.06137 0.17746 0.000001000.00000 48 D2 0.06298 0.17972 0.000001000.00000 49 D3 0.05414 0.20873 0.000001000.00000 50 D4 0.05576 0.21100 0.000001000.00000 51 D5 -0.01105 -0.08188 0.000001000.00000 52 D6 -0.00944 -0.07962 0.000001000.00000 53 D7 -0.00048 0.14906 0.000001000.00000 54 D8 0.03933 0.06116 0.000001000.00000 55 D9 0.08800 0.16259 0.000001000.00000 56 D10 -0.08828 0.07468 0.000001000.00000 57 D11 -0.04847 -0.01323 0.000001000.00000 58 D12 0.00020 0.08820 0.000001000.00000 59 D13 -0.03965 -0.00057 0.000001000.00000 60 D14 0.00017 -0.08848 0.000001000.00000 61 D15 0.04884 0.01295 0.000001000.00000 62 D16 0.06173 0.12747 0.000001000.00000 63 D17 0.05381 0.17685 0.000001000.00000 64 D18 -0.01117 -0.03466 0.000001000.00000 65 D19 0.06329 0.12038 0.000001000.00000 66 D20 0.05537 0.16976 0.000001000.00000 67 D21 -0.00961 -0.04175 0.000001000.00000 68 D22 0.00048 0.22923 0.000001000.00000 69 D23 0.03955 0.11721 0.000001000.00000 70 D24 0.08794 0.12501 0.000001000.00000 71 D25 -0.08762 0.20258 0.000001000.00000 72 D26 -0.04854 0.09057 0.000001000.00000 73 D27 -0.00016 0.09836 0.000001000.00000 74 D28 -0.03906 0.17953 0.000001000.00000 75 D29 0.00001 0.06752 0.000001000.00000 76 D30 0.04839 0.07532 0.000001000.00000 77 D31 -0.06128 0.10046 0.000001000.00000 78 D32 -0.06310 0.14606 0.000001000.00000 79 D33 0.01121 -0.13590 0.000001000.00000 80 D34 0.00939 -0.09031 0.000001000.00000 81 D35 -0.05395 0.11137 0.000001000.00000 82 D36 -0.05577 0.15696 0.000001000.00000 83 D37 -0.06185 0.19855 0.000001000.00000 84 D38 0.01077 0.00148 0.000001000.00000 85 D39 -0.05433 0.22536 0.000001000.00000 86 D40 -0.06330 0.14805 0.000001000.00000 87 D41 0.00932 -0.04902 0.000001000.00000 88 D42 -0.05577 0.17486 0.000001000.00000 RFO step: Lambda0=6.069389094D-06 Lambda=-1.57125287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01064162 RMS(Int)= 0.00007718 Iteration 2 RMS(Cart)= 0.00008568 RMS(Int)= 0.00003589 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62717 0.00005 0.00000 -0.00258 -0.00259 2.62458 R2 5.95611 -0.00076 0.00000 0.00342 0.00344 5.95954 R3 2.03299 0.00002 0.00000 -0.00003 -0.00003 2.03296 R4 2.03005 -0.00001 0.00000 -0.00020 -0.00020 2.02985 R5 2.62496 -0.00141 0.00000 -0.00294 -0.00297 2.62199 R6 2.03292 0.00010 0.00000 0.00023 0.00023 2.03315 R7 5.96024 -0.00064 0.00000 -0.00343 -0.00342 5.95683 R8 2.03332 -0.00010 0.00000 -0.00036 -0.00036 2.03296 R9 2.02992 -0.00017 0.00000 -0.00063 -0.00063 2.02929 R10 2.62594 0.00140 0.00000 0.00090 0.00088 2.62682 R11 2.02961 0.00005 0.00000 -0.00003 -0.00003 2.02958 R12 2.03294 0.00007 0.00000 0.00001 0.00001 2.03296 R13 2.62325 0.00001 0.00000 0.00069 0.00068 2.62393 R14 2.03291 0.00005 0.00000 0.00012 0.00012 2.03304 R15 2.03056 -0.00035 0.00000 -0.00109 -0.00109 2.02947 R16 2.03293 0.00003 0.00000 -0.00002 -0.00002 2.03291 A1 1.00830 0.00018 0.00000 -0.00563 -0.00566 1.00264 A2 2.07996 -0.00030 0.00000 -0.00155 -0.00157 2.07839 A3 2.07683 -0.00006 0.00000 -0.00009 -0.00009 2.07674 A4 2.45442 -0.00035 0.00000 -0.00483 -0.00482 2.44960 A5 1.69012 0.00049 0.00000 0.00378 0.00377 1.69389 A6 1.98587 0.00006 0.00000 0.00360 0.00360 1.98947 A7 2.10834 -0.00080 0.00000 -0.00484 -0.00485 2.10350 A8 2.06217 0.00035 0.00000 0.00254 0.00254 2.06472 A9 2.06060 0.00044 0.00000 0.00384 0.00383 2.06443 A10 1.00480 -0.00016 0.00000 0.00000 0.00004 1.00484 A11 2.07435 0.00040 0.00000 0.01020 0.01024 2.08459 A12 2.07771 -0.00025 0.00000 0.00230 0.00225 2.07996 A13 2.45399 -0.00029 0.00000 -0.00896 -0.00902 2.44497 A14 1.69127 0.00014 0.00000 -0.00403 -0.00410 1.68717 A15 1.99019 -0.00002 0.00000 -0.00080 -0.00102 1.98918 A16 1.01092 -0.00022 0.00000 -0.00916 -0.00917 1.00175 A17 1.68980 0.00074 0.00000 0.00326 0.00325 1.69305 A18 2.44866 -0.00012 0.00000 0.00065 0.00063 2.44929 A19 2.07895 -0.00022 0.00000 -0.00050 -0.00051 2.07844 A20 2.07910 0.00005 0.00000 0.00002 0.00004 2.07914 A21 1.98768 -0.00024 0.00000 0.00144 0.00143 1.98911 A22 2.10387 -0.00017 0.00000 0.00053 0.00046 2.10433 A23 2.06264 0.00016 0.00000 0.00206 0.00207 2.06471 A24 2.06358 0.00012 0.00000 0.00103 0.00103 2.06461 A25 1.00848 -0.00053 0.00000 -0.00516 -0.00513 1.00334 A26 1.68184 0.00066 0.00000 0.00406 0.00404 1.68588 A27 2.46310 -0.00062 0.00000 -0.01219 -0.01218 2.45093 A28 2.07327 -0.00011 0.00000 0.00204 0.00202 2.07528 A29 2.07890 0.00051 0.00000 0.00564 0.00560 2.08450 A30 1.98879 -0.00016 0.00000 0.00119 0.00111 1.98990 D1 0.77046 0.00030 0.00000 0.00486 0.00481 0.77527 D2 -2.02356 0.00024 0.00000 -0.00091 -0.00094 -2.02450 D3 3.10919 0.00002 0.00000 -0.00132 -0.00133 3.10786 D4 0.31517 -0.00004 0.00000 -0.00709 -0.00708 0.30809 D5 -0.61074 -0.00054 0.00000 0.00349 0.00347 -0.60727 D6 2.87843 -0.00060 0.00000 -0.00228 -0.00228 2.87615 D7 -3.13362 -0.00043 0.00000 -0.00813 -0.00814 3.14143 D8 1.05228 0.00002 0.00000 -0.00912 -0.00910 1.04318 D9 -1.42785 0.00008 0.00000 0.00091 0.00090 -1.42695 D10 1.43821 -0.00029 0.00000 -0.00140 -0.00141 1.43680 D11 -0.65908 0.00015 0.00000 -0.00238 -0.00237 -0.66145 D12 -3.13921 0.00022 0.00000 0.00765 0.00763 -3.13158 D13 -1.03748 -0.00087 0.00000 -0.00946 -0.00947 -1.04694 D14 -3.13477 -0.00042 0.00000 -0.01045 -0.01043 3.13799 D15 0.66829 -0.00036 0.00000 -0.00042 -0.00042 0.66787 D16 -0.76185 -0.00048 0.00000 -0.01524 -0.01523 -0.77709 D17 -3.10144 0.00003 0.00000 -0.00096 -0.00091 -3.10235 D18 0.61783 -0.00020 0.00000 -0.02249 -0.02253 0.59530 D19 2.03247 -0.00044 0.00000 -0.00972 -0.00973 2.02274 D20 -0.30712 0.00007 0.00000 0.00456 0.00460 -0.30252 D21 -2.87103 -0.00016 0.00000 -0.01697 -0.01703 -2.88805 D22 -3.13348 -0.00031 0.00000 -0.00979 -0.00975 3.13995 D23 -1.03518 -0.00101 0.00000 -0.01045 -0.01043 -1.04560 D24 1.43413 -0.00020 0.00000 0.00079 0.00082 1.43494 D25 -1.43515 0.00032 0.00000 0.01137 0.01134 -1.42381 D26 0.66316 -0.00038 0.00000 0.01071 0.01066 0.67382 D27 3.13246 0.00042 0.00000 0.02195 0.02190 -3.12882 D28 1.05246 0.00005 0.00000 -0.01523 -0.01519 1.03727 D29 -3.13242 -0.00064 0.00000 -0.01589 -0.01586 3.13490 D30 -0.66312 0.00016 0.00000 -0.00466 -0.00462 -0.66774 D31 0.76625 0.00072 0.00000 0.01113 0.01113 0.77738 D32 -2.02511 0.00036 0.00000 -0.00059 -0.00061 -2.02572 D33 -0.61472 -0.00031 0.00000 0.01261 0.01261 -0.60211 D34 2.87711 -0.00067 0.00000 0.00088 0.00088 2.87799 D35 3.09885 0.00052 0.00000 0.01033 0.01034 3.10918 D36 0.30749 0.00016 0.00000 -0.00140 -0.00140 0.30609 D37 -0.75834 -0.00093 0.00000 -0.02032 -0.02034 -0.77867 D38 0.61433 -0.00031 0.00000 -0.01985 -0.01987 0.59446 D39 -3.10782 0.00006 0.00000 -0.00305 -0.00302 -3.11085 D40 2.03284 -0.00056 0.00000 -0.00838 -0.00840 2.02444 D41 -2.87768 0.00006 0.00000 -0.00791 -0.00793 -2.88561 D42 -0.31665 0.00043 0.00000 0.00889 0.00891 -0.30773 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.031042 0.001800 NO RMS Displacement 0.010648 0.001200 NO Predicted change in Energy=-7.575378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498528 0.083289 0.486213 2 6 0 1.135954 -0.505581 -0.718249 3 6 0 0.217352 0.110902 -1.555669 4 6 0 -0.217878 -0.111785 1.558404 5 6 0 -1.134748 0.506652 0.716306 6 6 0 -1.496275 -0.082101 -0.488130 7 1 0 2.188967 -0.429841 1.132219 8 1 0 1.315003 -1.558833 -0.845360 9 1 0 -1.314248 1.559783 0.843261 10 1 0 -1.547640 -1.153172 -0.547593 11 1 0 -2.185794 0.426053 -1.138994 12 1 0 1.559258 1.154127 0.544657 13 1 0 -0.078365 -0.377951 -2.467210 14 1 0 0.194429 1.183216 -1.608403 15 1 0 -0.202906 -1.184123 1.616396 16 1 0 0.068324 0.379293 2.471784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388868 0.000000 3 C 2.410696 1.387499 0.000000 4 C 2.033149 2.677887 3.152216 0.000000 5 C 2.676998 2.870304 2.673324 1.390052 0.000000 6 C 3.153655 2.675989 2.028154 2.413189 1.388523 7 H 1.075794 2.130447 3.377042 2.464893 3.478086 8 H 2.122105 1.075898 2.120705 3.197148 3.564590 9 H 3.196753 3.564762 3.193733 2.123110 1.075836 10 H 3.446263 2.765895 2.393596 2.699625 2.126720 11 H 4.041412 3.475482 2.459278 3.381999 2.133854 12 H 1.074151 2.128085 2.701925 2.405915 2.776032 13 H 3.379651 2.133008 1.075793 4.036815 3.468896 14 H 2.701468 2.128586 1.073855 3.446113 2.762014 15 H 2.403856 2.775523 3.451913 1.074010 2.130073 16 H 2.464872 3.478382 4.039137 1.075794 2.131972 6 7 8 9 10 6 C 0.000000 7 H 4.040725 0.000000 8 H 3.195564 2.439109 0.000000 9 H 2.121679 4.039136 4.414767 0.000000 10 H 1.073949 4.160194 2.906536 3.057625 0.000000 11 H 1.075770 5.002948 4.035043 2.444232 1.803038 12 H 3.454155 1.802975 3.058098 2.917320 4.021126 13 H 2.452500 4.254336 2.442612 4.030067 2.538635 14 H 2.390507 3.753817 3.058881 2.903200 3.101425 15 H 2.704863 2.554295 2.916281 3.059713 2.547963 16 H 3.379637 2.635576 4.039058 2.440727 3.751856 11 12 13 14 15 11 H 0.000000 12 H 4.170154 0.000000 13 H 2.617601 3.755052 0.000000 14 H 2.541476 2.549367 1.802556 0.000000 15 H 3.757218 3.117894 4.164284 4.020137 0.000000 16 H 4.256871 2.556770 4.998860 4.160544 1.802643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997741 -1.194006 -0.258722 2 6 0 -1.407337 0.017382 0.283239 3 6 0 -0.965881 1.216479 -0.257535 4 6 0 0.968212 -1.218444 0.259090 5 6 0 1.406115 -0.016235 -0.284213 6 6 0 0.995670 1.194588 0.257487 7 1 0 -1.329014 -2.109921 0.198104 8 1 0 -1.792960 0.022429 1.287642 9 1 0 1.792019 -0.020914 -1.288444 10 1 0 0.836028 1.261578 1.317390 11 1 0 1.322866 2.114124 -0.194926 12 1 0 -0.846546 -1.265000 -1.319806 13 1 0 -1.264861 2.143931 0.198289 14 1 0 -0.801256 1.283962 -1.316549 15 1 0 0.812986 -1.286280 1.319656 16 1 0 1.276509 -2.142494 -0.197436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847814 4.0290163 2.4722561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6950063876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619225087 A.U. after 12 cycles Convg = 0.5233D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001221035 -0.001546948 0.000419452 2 6 0.002125296 0.000738338 -0.000979132 3 6 -0.002165849 -0.000529044 0.000307648 4 6 0.000646348 0.002263690 -0.001986178 5 6 -0.001830317 -0.001599410 0.001854157 6 6 0.001662450 0.000441602 0.000266469 7 1 0.000139509 0.000091159 -0.000011865 8 1 -0.000018667 0.000129434 0.000056084 9 1 0.000108426 -0.000089554 0.000042611 10 1 -0.000681787 -0.000052526 0.000203233 11 1 -0.000140061 0.000187602 0.000421084 12 1 -0.000120737 -0.000100417 0.000093485 13 1 0.000913222 -0.000044670 -0.000219346 14 1 0.000939900 0.000074876 -0.000434792 15 1 -0.000177806 0.000024061 -0.000093976 16 1 -0.000178893 0.000011808 0.000061067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263690 RMS 0.000911639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002211266 RMS 0.000520999 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08633 0.00694 0.01062 0.01693 0.02002 Eigenvalues --- 0.02183 0.02301 0.02614 0.02684 0.03210 Eigenvalues --- 0.03796 0.04193 0.05458 0.06145 0.06570 Eigenvalues --- 0.07663 0.08772 0.09189 0.11056 0.11474 Eigenvalues --- 0.11987 0.12530 0.14083 0.15086 0.15192 Eigenvalues --- 0.15978 0.20046 0.29063 0.36030 0.36031 Eigenvalues --- 0.36043 0.36055 0.36060 0.36062 0.36063 Eigenvalues --- 0.36094 0.36370 0.36388 0.38364 0.40604 Eigenvalues --- 0.41819 0.468071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D25 D22 D3 D42 1 0.23058 0.22539 0.21709 0.20543 0.20345 D4 D1 A16 D20 A10 1 0.19124 0.18968 0.18882 0.18833 -0.18727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03268 0.10467 0.00088 -0.08633 2 R2 -0.65849 -0.06634 0.00062 0.00694 3 R3 0.00172 0.00060 -0.00075 0.01062 4 R4 0.00143 0.00189 0.00010 0.01693 5 R5 -0.03252 -0.11040 -0.00005 0.02002 6 R6 0.00000 0.00145 0.00006 0.02183 7 R7 0.65833 -0.04478 -0.00057 0.02301 8 R8 -0.00173 -0.00320 -0.00039 0.02614 9 R9 -0.00143 -0.00052 0.00001 0.02684 10 R10 -0.03274 0.09663 -0.00011 0.03210 11 R11 -0.00143 -0.00083 0.00016 0.03796 12 R12 -0.00172 0.00073 0.00039 0.04193 13 R13 0.03263 -0.11832 -0.00065 0.05458 14 R14 0.00000 0.00179 0.00002 0.06145 15 R15 0.00143 -0.00262 0.00058 0.06570 16 R16 0.00173 -0.00203 -0.00049 0.07663 17 A1 0.07322 0.15330 -0.00002 0.08772 18 A2 -0.00212 -0.07758 -0.00004 0.09189 19 A3 -0.01404 -0.04107 -0.00070 0.11056 20 A4 -0.01763 -0.03008 -0.00114 0.11474 21 A5 0.00923 0.08291 -0.00037 0.11987 22 A6 -0.01560 -0.01914 0.00022 0.12530 23 A7 -0.00001 -0.02240 -0.00110 0.14083 24 A8 0.00773 -0.00159 -0.00001 0.15086 25 A9 -0.00774 0.02671 -0.00022 0.15192 26 A10 -0.07337 -0.18727 -0.00133 0.15978 27 A11 0.00154 0.13416 -0.00157 0.20046 28 A12 0.01350 -0.00476 -0.00021 0.29063 29 A13 0.01807 0.00280 0.00007 0.36030 30 A14 -0.00866 -0.04432 0.00002 0.36031 31 A15 0.01565 0.00403 -0.00008 0.36043 32 A16 -0.07318 0.18882 0.00000 0.36055 33 A17 -0.00911 0.05508 0.00002 0.36060 34 A18 0.01768 -0.04558 0.00005 0.36062 35 A19 0.01383 -0.01495 0.00004 0.36063 36 A20 0.00210 -0.09046 0.00006 0.36094 37 A21 0.01557 -0.01105 0.00000 0.36370 38 A22 0.00005 -0.03052 -0.00011 0.36388 39 A23 -0.00763 -0.00080 0.00015 0.38364 40 A24 0.00758 0.02308 0.00091 0.40604 41 A25 0.07323 -0.14609 -0.00246 0.41819 42 A26 0.00894 -0.06649 -0.00246 0.46807 43 A27 -0.01785 0.00279 0.000001000.00000 44 A28 -0.01354 0.01619 0.000001000.00000 45 A29 -0.00200 0.11436 0.000001000.00000 46 A30 -0.01564 0.00623 0.000001000.00000 47 D1 0.06281 0.18968 0.000001000.00000 48 D2 0.06432 0.17549 0.000001000.00000 49 D3 0.05415 0.20543 0.000001000.00000 50 D4 0.05566 0.19124 0.000001000.00000 51 D5 -0.01064 -0.06007 0.000001000.00000 52 D6 -0.00913 -0.07425 0.000001000.00000 53 D7 0.00002 0.13848 0.000001000.00000 54 D8 0.03977 0.03964 0.000001000.00000 55 D9 0.08786 0.15940 0.000001000.00000 56 D10 -0.08786 0.07771 0.000001000.00000 57 D11 -0.04811 -0.02114 0.000001000.00000 58 D12 -0.00001 0.09862 0.000001000.00000 59 D13 -0.03964 -0.00098 0.000001000.00000 60 D14 0.00012 -0.09982 0.000001000.00000 61 D15 0.04821 0.01994 0.000001000.00000 62 D16 0.06266 0.10389 0.000001000.00000 63 D17 0.05456 0.17956 0.000001000.00000 64 D18 -0.01066 -0.08397 0.000001000.00000 65 D19 0.06410 0.11266 0.000001000.00000 66 D20 0.05600 0.18833 0.000001000.00000 67 D21 -0.00922 -0.07520 0.000001000.00000 68 D22 -0.00013 0.21709 0.000001000.00000 69 D23 0.03951 0.11878 0.000001000.00000 70 D24 0.08769 0.12992 0.000001000.00000 71 D25 -0.08770 0.22539 0.000001000.00000 72 D26 -0.04806 0.12708 0.000001000.00000 73 D27 0.00012 0.13822 0.000001000.00000 74 D28 -0.03970 0.14862 0.000001000.00000 75 D29 -0.00007 0.05031 0.000001000.00000 76 D30 0.04812 0.06145 0.000001000.00000 77 D31 -0.06297 0.12045 0.000001000.00000 78 D32 -0.06439 0.14305 0.000001000.00000 79 D33 0.01057 -0.09693 0.000001000.00000 80 D34 0.00915 -0.07432 0.000001000.00000 81 D35 -0.05426 0.12802 0.000001000.00000 82 D36 -0.05568 0.15062 0.000001000.00000 83 D37 -0.06256 0.16961 0.000001000.00000 84 D38 0.01059 -0.03487 0.000001000.00000 85 D39 -0.05445 0.23058 0.000001000.00000 86 D40 -0.06402 0.14248 0.000001000.00000 87 D41 0.00913 -0.06200 0.000001000.00000 88 D42 -0.05592 0.20345 0.000001000.00000 RFO step: Lambda0=8.900760817D-06 Lambda=-2.25070711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686888 RMS(Int)= 0.00014675 Iteration 2 RMS(Cart)= 0.00013006 RMS(Int)= 0.00009427 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62458 -0.00044 0.00000 0.00287 0.00286 2.62744 R2 5.95954 0.00045 0.00000 -0.02292 -0.02288 5.93666 R3 2.03296 0.00004 0.00000 0.00027 0.00027 2.03323 R4 2.02985 -0.00010 0.00000 0.00074 0.00074 2.03059 R5 2.62199 0.00004 0.00000 0.00297 0.00294 2.62493 R6 2.03315 -0.00014 0.00000 0.00000 0.00000 2.03315 R7 5.95683 0.00076 0.00000 -0.02247 -0.02247 5.93436 R8 2.03296 -0.00004 0.00000 0.00070 0.00070 2.03365 R9 2.02929 0.00008 0.00000 0.00068 0.00068 2.02998 R10 2.62682 -0.00221 0.00000 0.00333 0.00330 2.63012 R11 2.02958 -0.00003 0.00000 0.00057 0.00057 2.03015 R12 2.03296 0.00001 0.00000 0.00049 0.00049 2.03344 R13 2.62393 -0.00114 0.00000 0.00255 0.00255 2.62648 R14 2.03304 -0.00010 0.00000 -0.00002 -0.00002 2.03301 R15 2.02947 0.00007 0.00000 0.00096 0.00096 2.03043 R16 2.03291 -0.00008 0.00000 0.00046 0.00046 2.03337 A1 1.00264 0.00134 0.00000 0.00471 0.00470 1.00734 A2 2.07839 -0.00068 0.00000 -0.00044 -0.00051 2.07787 A3 2.07674 0.00002 0.00000 -0.00632 -0.00638 2.07035 A4 2.44960 -0.00010 0.00000 0.01118 0.01119 2.46079 A5 1.69389 -0.00044 0.00000 0.00232 0.00231 1.69620 A6 1.98947 0.00027 0.00000 -0.00579 -0.00591 1.98356 A7 2.10350 0.00041 0.00000 -0.00309 -0.00314 2.10036 A8 2.06472 -0.00043 0.00000 0.00060 0.00058 2.06530 A9 2.06443 -0.00009 0.00000 -0.00125 -0.00126 2.06317 A10 1.00484 0.00018 0.00000 0.00274 0.00284 1.00768 A11 2.08459 -0.00017 0.00000 -0.01321 -0.01325 2.07134 A12 2.07996 -0.00018 0.00000 -0.00752 -0.00775 2.07221 A13 2.44497 0.00074 0.00000 0.01196 0.01185 2.45682 A14 1.68717 -0.00024 0.00000 0.01179 0.01164 1.69881 A15 1.98918 -0.00010 0.00000 -0.00105 -0.00167 1.98751 A16 1.00175 0.00155 0.00000 0.00765 0.00765 1.00940 A17 1.69305 -0.00058 0.00000 0.00518 0.00524 1.69830 A18 2.44929 -0.00004 0.00000 0.00519 0.00515 2.45444 A19 2.07844 -0.00008 0.00000 -0.00713 -0.00725 2.07119 A20 2.07914 -0.00082 0.00000 0.00082 0.00076 2.07990 A21 1.98911 0.00040 0.00000 -0.00584 -0.00592 1.98318 A22 2.10433 0.00005 0.00000 -0.00706 -0.00714 2.09719 A23 2.06471 -0.00033 0.00000 0.00084 0.00081 2.06552 A24 2.06461 0.00010 0.00000 0.00100 0.00096 2.06557 A25 1.00334 0.00037 0.00000 0.00593 0.00602 1.00937 A26 1.68588 -0.00021 0.00000 0.00105 0.00104 1.68692 A27 2.45093 0.00044 0.00000 0.01349 0.01346 2.46438 A28 2.07528 0.00017 0.00000 -0.00726 -0.00735 2.06793 A29 2.08450 -0.00040 0.00000 -0.00178 -0.00193 2.08257 A30 1.98990 -0.00005 0.00000 -0.00509 -0.00524 1.98466 D1 0.77527 -0.00013 0.00000 -0.01297 -0.01303 0.76223 D2 -2.02450 0.00021 0.00000 -0.00053 -0.00056 -2.02506 D3 3.10786 0.00021 0.00000 0.00132 0.00127 3.10913 D4 0.30809 0.00055 0.00000 0.01376 0.01374 0.32184 D5 -0.60727 -0.00044 0.00000 -0.02415 -0.02414 -0.63140 D6 2.87615 -0.00009 0.00000 -0.01171 -0.01166 2.86449 D7 3.14143 0.00045 0.00000 0.00258 0.00255 -3.13921 D8 1.04318 0.00020 0.00000 0.01348 0.01349 1.05666 D9 -1.42695 0.00000 0.00000 0.00005 0.00005 -1.42690 D10 1.43680 0.00000 0.00000 0.00336 0.00334 1.44014 D11 -0.66145 -0.00025 0.00000 0.01426 0.01428 -0.64717 D12 -3.13158 -0.00045 0.00000 0.00083 0.00085 -3.13073 D13 -1.04694 0.00046 0.00000 -0.00766 -0.00769 -1.05464 D14 3.13799 0.00021 0.00000 0.00324 0.00324 3.14124 D15 0.66787 0.00002 0.00000 -0.01019 -0.01019 0.65768 D16 -0.77709 0.00099 0.00000 0.01625 0.01629 -0.76079 D17 -3.10235 0.00001 0.00000 -0.00307 -0.00290 -3.10525 D18 0.59530 0.00093 0.00000 0.04008 0.03994 0.63524 D19 2.02274 0.00059 0.00000 0.00417 0.00418 2.02692 D20 -0.30252 -0.00039 0.00000 -0.01516 -0.01501 -0.31753 D21 -2.88805 0.00052 0.00000 0.02799 0.02783 -2.86023 D22 3.13995 0.00031 0.00000 0.00319 0.00323 -3.14000 D23 -1.04560 0.00025 0.00000 -0.01065 -0.01062 -1.05622 D24 1.43494 -0.00011 0.00000 -0.00430 -0.00427 1.43067 D25 -1.42381 -0.00011 0.00000 -0.02079 -0.02088 -1.44469 D26 0.67382 -0.00018 0.00000 -0.03463 -0.03473 0.63909 D27 -3.12882 -0.00053 0.00000 -0.02828 -0.02838 3.12598 D28 1.03727 0.00041 0.00000 0.02080 0.02089 1.05816 D29 3.13490 0.00034 0.00000 0.00696 0.00703 -3.14125 D30 -0.66774 -0.00001 0.00000 0.01331 0.01338 -0.65436 D31 0.77738 -0.00039 0.00000 -0.01691 -0.01692 0.76046 D32 -2.02572 0.00017 0.00000 0.00012 0.00010 -2.02562 D33 -0.60211 -0.00073 0.00000 -0.03472 -0.03467 -0.63678 D34 2.87799 -0.00016 0.00000 -0.01768 -0.01765 2.86033 D35 3.10918 0.00010 0.00000 -0.00977 -0.00976 3.09942 D36 0.30609 0.00066 0.00000 0.00727 0.00725 0.31334 D37 -0.77867 0.00114 0.00000 0.02019 0.02017 -0.75850 D38 0.59446 0.00098 0.00000 0.03126 0.03121 0.62567 D39 -3.11085 0.00041 0.00000 0.00240 0.00241 -3.10844 D40 2.02444 0.00050 0.00000 0.00313 0.00312 2.02756 D41 -2.88561 0.00034 0.00000 0.01419 0.01416 -2.87145 D42 -0.30773 -0.00023 0.00000 -0.01467 -0.01464 -0.32237 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.021004 0.001800 NO RMS Displacement 0.006867 0.001200 NO Predicted change in Energy=-1.095796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489033 0.078925 0.491413 2 6 0 1.136165 -0.504876 -0.720125 3 6 0 0.209707 0.110648 -1.552157 4 6 0 -0.210203 -0.108066 1.552272 5 6 0 -1.140748 0.507504 0.720252 6 6 0 -1.491072 -0.079137 -0.490067 7 1 0 2.185935 -0.430576 1.133578 8 1 0 1.318309 -1.556988 -0.852184 9 1 0 -1.325363 1.559338 0.850486 10 1 0 -1.548177 -1.150791 -0.542546 11 1 0 -2.188684 0.423566 -1.136929 12 1 0 1.555723 1.149976 0.546615 13 1 0 -0.069215 -0.381327 -2.467739 14 1 0 0.205258 1.182961 -1.615936 15 1 0 -0.205315 -1.180500 1.615562 16 1 0 0.078609 0.379272 2.467136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390382 0.000000 3 C 2.411195 1.389055 0.000000 4 C 2.011912 2.670947 3.140326 0.000000 5 C 2.674285 2.878183 2.673026 1.391797 0.000000 6 C 3.141546 2.671433 2.014126 2.410936 1.389873 7 H 1.075937 2.131608 3.378102 2.453731 3.481042 8 H 2.123820 1.075897 2.121313 3.196425 3.575143 9 H 3.200216 3.575880 3.198099 2.125164 1.075824 10 H 3.435974 2.766665 2.387614 2.695499 2.123818 11 H 4.036815 3.477119 2.454101 3.380655 2.134089 12 H 1.074544 2.125840 2.701260 2.390086 2.777387 13 H 3.375878 2.126585 1.076163 4.031754 3.478720 14 H 2.703311 2.125526 1.074217 3.446288 2.779523 15 H 2.391794 2.776954 3.445831 1.074311 2.127433 16 H 2.446015 3.472575 4.030393 1.076051 2.134217 6 7 8 9 10 6 C 0.000000 7 H 4.034862 0.000000 8 H 3.194963 2.442300 0.000000 9 H 2.123474 4.045876 4.427140 0.000000 10 H 1.074457 4.155923 2.911634 3.055321 0.000000 11 H 1.076013 5.002205 4.037657 2.446450 1.800594 12 H 3.445052 1.799955 3.056249 2.925845 4.014224 13 H 2.454421 4.249425 2.432575 4.044095 2.546718 14 H 2.395414 3.753187 3.054426 2.927063 3.110161 15 H 2.701822 2.552014 2.924542 3.057214 2.541966 16 H 3.379214 2.622033 4.037802 2.444842 3.747762 11 12 13 14 15 11 H 0.000000 12 H 4.169241 0.000000 13 H 2.628889 3.751219 0.000000 14 H 2.556773 2.549798 1.802193 0.000000 15 H 3.752730 3.110470 4.162998 4.024562 0.000000 16 H 4.258153 2.542489 4.995334 4.163344 1.799634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978507 -1.201684 -0.255879 2 6 0 -1.410480 0.007170 0.278194 3 6 0 -0.967741 1.209485 -0.258364 4 6 0 0.966993 -1.209841 0.256717 5 6 0 1.413168 -0.005382 -0.279292 6 6 0 0.979235 1.201064 0.257306 7 1 0 -1.310665 -2.120467 0.194842 8 1 0 -1.804242 0.011402 1.279437 9 1 0 1.808002 -0.006763 -1.280043 10 1 0 0.824114 1.263529 1.318670 11 1 0 1.308425 2.124135 -0.186967 12 1 0 -0.830090 -1.271521 -1.317830 13 1 0 -1.292251 2.128918 0.197119 14 1 0 -0.821596 1.278262 -1.320369 15 1 0 0.820205 -1.278434 1.318739 16 1 0 1.282087 -2.133928 -0.195684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938682 4.0461386 2.4779927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8986056854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619282568 A.U. after 11 cycles Convg = 0.7067D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131262 0.000021962 -0.000556956 2 6 0.000495014 0.000119635 0.000291867 3 6 0.001404943 -0.000646588 -0.001061250 4 6 -0.000554625 0.000809294 -0.000378326 5 6 0.000610019 -0.000546427 0.000352915 6 6 -0.000528926 -0.000425233 0.001086177 7 1 -0.000139736 -0.000334607 0.000094546 8 1 -0.000087288 0.000030544 0.000275353 9 1 0.000240634 -0.000035418 -0.000074647 10 1 -0.000062330 0.000055389 -0.000427293 11 1 0.000189132 0.000431208 0.000227467 12 1 -0.000266287 -0.000064929 0.000251488 13 1 -0.000462901 0.000328214 -0.000048378 14 1 -0.000750451 0.000053560 0.000178410 15 1 0.000370358 -0.000079539 -0.000266081 16 1 -0.000588818 0.000282935 0.000054710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404943 RMS 0.000460731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001513269 RMS 0.000324030 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07906 0.00787 0.01499 0.01701 0.01987 Eigenvalues --- 0.02248 0.02349 0.02713 0.02791 0.03166 Eigenvalues --- 0.03853 0.04460 0.04984 0.06000 0.06560 Eigenvalues --- 0.07606 0.08740 0.09316 0.11132 0.11608 Eigenvalues --- 0.11936 0.12491 0.14123 0.15009 0.15130 Eigenvalues --- 0.16242 0.20564 0.29206 0.36030 0.36031 Eigenvalues --- 0.36045 0.36055 0.36061 0.36064 0.36067 Eigenvalues --- 0.36094 0.36371 0.36388 0.38387 0.40641 Eigenvalues --- 0.42211 0.476641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D25 D22 D17 D4 1 0.22941 0.21988 0.21267 0.19712 0.19315 D42 D3 A16 A10 D20 1 0.19239 0.18842 0.18790 -0.18683 0.18573 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 0.8014 Tangent TS vect // Eig F Eigenval 1 R1 0.03242 -0.00270 0.00039 0.03853 2 R2 -0.65870 -0.47420 -0.00009 0.00787 3 R3 0.00172 -0.00033 0.00018 0.01499 4 R4 0.00143 0.00056 0.00003 0.01701 5 R5 -0.03241 0.01775 -0.00004 0.01987 6 R6 0.00000 0.00298 -0.00016 0.02248 7 R7 0.65872 0.50452 0.00059 0.02349 8 R8 -0.00173 -0.00179 -0.00004 0.02713 9 R9 -0.00143 -0.00033 0.00079 0.02791 10 R10 -0.03227 0.01430 0.00034 0.03166 11 R11 -0.00143 -0.00300 0.00053 -0.07906 12 R12 -0.00172 -0.00005 -0.00011 0.04460 13 R13 0.03245 -0.00921 0.00037 0.04984 14 R14 0.00000 0.00265 -0.00044 0.06000 15 R15 0.00143 0.00455 0.00039 0.06560 16 R16 0.00173 -0.00026 -0.00047 0.07606 17 A1 0.07314 0.07502 -0.00004 0.08740 18 A2 -0.00284 0.03278 -0.00041 0.09316 19 A3 -0.01484 -0.03413 -0.00028 0.11132 20 A4 -0.01697 -0.01115 -0.00046 0.11608 21 A5 0.00934 0.00791 -0.00024 0.11936 22 A6 -0.01569 -0.03352 0.00021 0.12491 23 A7 0.00009 -0.01058 -0.00032 0.14123 24 A8 0.00841 -0.01000 -0.00001 0.15009 25 A9 -0.00851 -0.01864 -0.00021 0.15130 26 A10 -0.07319 -0.01104 -0.00032 0.16242 27 A11 0.00283 -0.02433 -0.00133 0.20564 28 A12 0.01491 0.05468 0.00070 0.29206 29 A13 0.01675 -0.03692 0.00009 0.36030 30 A14 -0.00940 -0.01731 0.00004 0.36031 31 A15 0.01568 0.02589 0.00004 0.36045 32 A16 -0.07313 -0.06847 0.00002 0.36055 33 A17 -0.00951 -0.05033 0.00000 0.36061 34 A18 0.01742 0.05159 -0.00002 0.36064 35 A19 0.01488 0.08340 0.00014 0.36067 36 A20 0.00229 -0.13463 0.00007 0.36094 37 A21 0.01584 0.08053 -0.00003 0.36371 38 A22 0.00005 -0.01524 -0.00007 0.36388 39 A23 -0.00849 -0.00807 -0.00005 0.38387 40 A24 0.00845 0.01115 0.00047 0.40641 41 A25 0.07297 0.08494 -0.00149 0.42211 42 A26 0.00934 0.01819 -0.00117 0.47664 43 A27 -0.01729 -0.02500 0.000001000.00000 44 A28 -0.01434 -0.06434 0.000001000.00000 45 A29 -0.00287 0.08086 0.000001000.00000 46 A30 -0.01577 -0.05459 0.000001000.00000 47 D1 0.06165 -0.03413 0.000001000.00000 48 D2 0.06337 0.09285 0.000001000.00000 49 D3 0.05394 -0.04670 0.000001000.00000 50 D4 0.05566 0.08028 0.000001000.00000 51 D5 -0.01084 -0.12019 0.000001000.00000 52 D6 -0.00912 0.00679 0.000001000.00000 53 D7 -0.00004 -0.02658 0.000001000.00000 54 D8 0.03962 0.08168 0.000001000.00000 55 D9 0.08825 0.21823 0.000001000.00000 56 D10 -0.08826 -0.17327 0.000001000.00000 57 D11 -0.04861 -0.06502 0.000001000.00000 58 D12 0.00002 0.07153 0.000001000.00000 59 D13 -0.03947 -0.08866 0.000001000.00000 60 D14 0.00018 0.01959 0.000001000.00000 61 D15 0.04881 0.15614 0.000001000.00000 62 D16 0.06189 0.05278 0.000001000.00000 63 D17 0.05374 0.08995 0.000001000.00000 64 D18 -0.01078 -0.01845 0.000001000.00000 65 D19 0.06353 -0.07234 0.000001000.00000 66 D20 0.05538 -0.03517 0.000001000.00000 67 D21 -0.00913 -0.14357 0.000001000.00000 68 D22 0.00018 -0.09315 0.000001000.00000 69 D23 0.03935 0.05376 0.000001000.00000 70 D24 0.08791 0.22993 0.000001000.00000 71 D25 -0.08778 -0.12828 0.000001000.00000 72 D26 -0.04861 0.01862 0.000001000.00000 73 D27 -0.00005 0.19480 0.000001000.00000 74 D28 -0.03914 -0.17241 0.000001000.00000 75 D29 0.00003 -0.02551 0.000001000.00000 76 D30 0.04860 0.15067 0.000001000.00000 77 D31 -0.06176 -0.07270 0.000001000.00000 78 D32 -0.06350 -0.03712 0.000001000.00000 79 D33 0.01073 0.10235 0.000001000.00000 80 D34 0.00898 0.13793 0.000001000.00000 81 D35 -0.05407 0.02244 0.000001000.00000 82 D36 -0.05581 0.05803 0.000001000.00000 83 D37 -0.06170 -0.07871 0.000001000.00000 84 D38 0.01060 0.05077 0.000001000.00000 85 D39 -0.05430 -0.03656 0.000001000.00000 86 D40 -0.06335 -0.11814 0.000001000.00000 87 D41 0.00895 0.01134 0.000001000.00000 88 D42 -0.05594 -0.07599 0.000001000.00000 RFO step: Lambda0=3.853550753D-02 Lambda=-7.92917739D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.04624668 RMS(Int)= 0.00113708 Iteration 2 RMS(Cart)= 0.00097249 RMS(Int)= 0.00055981 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00055981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62744 -0.00049 0.00000 0.00139 0.00164 2.62909 R2 5.93666 0.00025 0.00000 0.18923 0.18907 6.12573 R3 2.03323 0.00012 0.00000 0.00014 0.00014 2.03337 R4 2.03059 -0.00007 0.00000 -0.00022 -0.00022 2.03038 R5 2.62493 0.00012 0.00000 -0.00741 -0.00724 2.61770 R6 2.03315 -0.00008 0.00000 -0.00118 -0.00118 2.03197 R7 5.93436 0.00065 0.00000 -0.20173 -0.20196 5.73240 R8 2.03365 0.00001 0.00000 0.00071 0.00071 2.03436 R9 2.02998 0.00005 0.00000 0.00013 0.00013 2.03011 R10 2.63012 -0.00151 0.00000 -0.00542 -0.00525 2.62487 R11 2.03015 0.00007 0.00000 0.00120 0.00120 2.03136 R12 2.03344 0.00002 0.00000 0.00002 0.00002 2.03347 R13 2.62648 -0.00077 0.00000 0.00333 0.00358 2.63006 R14 2.03301 -0.00008 0.00000 -0.00106 -0.00106 2.03196 R15 2.03043 -0.00003 0.00000 -0.00183 -0.00183 2.02860 R16 2.03337 -0.00006 0.00000 0.00010 0.00010 2.03347 A1 1.00734 0.00064 0.00000 -0.02948 -0.02889 0.97845 A2 2.07787 -0.00055 0.00000 -0.01334 -0.01338 2.06450 A3 2.07035 0.00027 0.00000 0.01352 0.01308 2.08343 A4 2.46079 -0.00026 0.00000 0.00436 0.00353 2.46432 A5 1.69620 -0.00020 0.00000 -0.00290 -0.00267 1.69353 A6 1.98356 0.00027 0.00000 0.01332 0.01332 1.99688 A7 2.10036 0.00058 0.00000 0.00419 0.00412 2.10448 A8 2.06530 -0.00051 0.00000 0.00396 0.00343 2.06873 A9 2.06317 -0.00011 0.00000 0.00752 0.00700 2.07018 A10 1.00768 -0.00016 0.00000 0.00384 0.00408 1.01176 A11 2.07134 0.00019 0.00000 0.01015 0.00980 2.08114 A12 2.07221 0.00020 0.00000 -0.02180 -0.02200 2.05021 A13 2.45682 0.00023 0.00000 0.01475 0.01450 2.47132 A14 1.69881 -0.00027 0.00000 0.00675 0.00687 1.70568 A15 1.98751 -0.00012 0.00000 -0.01033 -0.01056 1.97695 A16 1.00940 0.00055 0.00000 0.02792 0.02878 1.03817 A17 1.69830 -0.00025 0.00000 0.02030 0.02103 1.71933 A18 2.45444 -0.00001 0.00000 -0.02072 -0.02318 2.43125 A19 2.07119 0.00023 0.00000 -0.03336 -0.03442 2.03677 A20 2.07990 -0.00056 0.00000 0.05347 0.05523 2.13513 A21 1.98318 0.00022 0.00000 -0.03222 -0.03268 1.95050 A22 2.09719 0.00054 0.00000 0.00604 0.00641 2.10360 A23 2.06552 -0.00044 0.00000 0.00319 0.00296 2.06848 A24 2.06557 -0.00012 0.00000 -0.00441 -0.00465 2.06092 A25 1.00937 -0.00018 0.00000 -0.03441 -0.03373 0.97563 A26 1.68692 0.00013 0.00000 -0.00745 -0.00687 1.68005 A27 2.46438 -0.00008 0.00000 0.01000 0.00826 2.47264 A28 2.06793 0.00037 0.00000 0.02579 0.02494 2.09287 A29 2.08257 -0.00015 0.00000 -0.03197 -0.03139 2.05118 A30 1.98466 -0.00005 0.00000 0.02183 0.02166 2.00633 D1 0.76223 -0.00009 0.00000 0.01414 0.01400 0.77623 D2 -2.02506 0.00006 0.00000 -0.03659 -0.03687 -2.06193 D3 3.10913 -0.00011 0.00000 0.01921 0.01967 3.12880 D4 0.32184 0.00004 0.00000 -0.03152 -0.03119 0.29064 D5 -0.63140 -0.00005 0.00000 0.04776 0.04782 -0.58358 D6 2.86449 0.00010 0.00000 -0.00297 -0.00305 2.86144 D7 -3.13921 0.00013 0.00000 0.01104 0.01125 -3.12796 D8 1.05666 -0.00027 0.00000 -0.03253 -0.03270 1.02397 D9 -1.42690 -0.00029 0.00000 -0.08678 -0.08681 -1.51371 D10 1.44014 0.00017 0.00000 0.06944 0.06957 1.50971 D11 -0.64717 -0.00023 0.00000 0.02587 0.02563 -0.62154 D12 -3.13073 -0.00025 0.00000 -0.02838 -0.02849 3.12397 D13 -1.05464 0.00044 0.00000 0.03542 0.03575 -1.01888 D14 3.14124 0.00004 0.00000 -0.00815 -0.00819 3.13305 D15 0.65768 0.00002 0.00000 -0.06239 -0.06231 0.59537 D16 -0.76079 0.00046 0.00000 -0.02071 -0.02090 -0.78169 D17 -3.10525 0.00028 0.00000 -0.03532 -0.03552 -3.14077 D18 0.63524 -0.00016 0.00000 0.00711 0.00687 0.64212 D19 2.02692 0.00023 0.00000 0.02925 0.02930 2.05622 D20 -0.31753 0.00006 0.00000 0.01464 0.01468 -0.30285 D21 -2.86023 -0.00038 0.00000 0.05707 0.05707 -2.80315 D22 -3.14000 -0.00006 0.00000 0.03785 0.03721 -3.10279 D23 -1.05622 0.00026 0.00000 -0.02114 -0.02113 -1.07735 D24 1.43067 0.00023 0.00000 -0.09140 -0.09113 1.33954 D25 -1.44469 -0.00004 0.00000 0.05194 0.05147 -1.39322 D26 0.63909 0.00028 0.00000 -0.00704 -0.00686 0.63222 D27 3.12598 0.00025 0.00000 -0.07731 -0.07687 3.04911 D28 1.05816 -0.00051 0.00000 0.06923 0.06873 1.12689 D29 -3.14125 -0.00018 0.00000 0.01025 0.01040 -3.13085 D30 -0.65436 -0.00022 0.00000 -0.06002 -0.05961 -0.71396 D31 0.76046 -0.00001 0.00000 0.02939 0.02834 0.78880 D32 -2.02562 0.00008 0.00000 0.01525 0.01414 -2.01148 D33 -0.63678 0.00012 0.00000 -0.04122 -0.04088 -0.67765 D34 2.86033 0.00021 0.00000 -0.05536 -0.05507 2.80526 D35 3.09942 0.00026 0.00000 -0.00855 -0.00774 3.09168 D36 0.31334 0.00034 0.00000 -0.02269 -0.02194 0.29140 D37 -0.75850 0.00030 0.00000 0.03198 0.03280 -0.72570 D38 0.62567 0.00008 0.00000 -0.02037 -0.02048 0.60519 D39 -3.10844 0.00037 0.00000 0.01532 0.01466 -3.09378 D40 2.02756 0.00015 0.00000 0.04765 0.04845 2.07602 D41 -2.87145 -0.00007 0.00000 -0.00470 -0.00484 -2.87628 D42 -0.32237 0.00022 0.00000 0.03098 0.03031 -0.29206 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.163997 0.001800 NO RMS Displacement 0.046425 0.001200 NO Predicted change in Energy= 3.231140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520555 0.080295 0.517738 2 6 0 1.133906 -0.509455 -0.681545 3 6 0 0.211869 0.112263 -1.507477 4 6 0 -0.191909 -0.085863 1.492449 5 6 0 -1.158570 0.503988 0.688073 6 6 0 -1.550765 -0.098875 -0.503463 7 1 0 2.230182 -0.440520 1.136596 8 1 0 1.330435 -1.556743 -0.825668 9 1 0 -1.364338 1.551470 0.817053 10 1 0 -1.588117 -1.169335 -0.574851 11 1 0 -2.270065 0.422012 -1.111083 12 1 0 1.574538 1.151255 0.585021 13 1 0 -0.072515 -0.363713 -2.430248 14 1 0 0.252342 1.183510 -1.577359 15 1 0 -0.222981 -1.156919 1.578389 16 1 0 0.165392 0.376558 2.396007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391252 0.000000 3 C 2.411468 1.385225 0.000000 4 C 1.977423 2.581369 3.033455 0.000000 5 C 2.717764 2.856286 2.617631 1.389021 0.000000 6 C 3.241599 2.721718 2.039486 2.414607 1.391768 7 H 1.076012 2.124196 3.371984 2.473648 3.546393 8 H 2.126212 1.075270 2.121705 3.139217 3.568356 9 H 3.252162 3.568534 3.155818 2.124055 1.075265 10 H 3.524085 2.802898 2.398382 2.719750 2.139976 11 H 4.139883 3.555158 2.532404 3.369725 2.116389 12 H 1.074429 2.134550 2.704611 2.339705 2.810597 13 H 3.380183 2.129472 1.076537 3.934337 3.414139 14 H 2.686053 2.108499 1.074287 3.351476 2.754017 15 H 2.386545 2.714342 3.364890 1.074947 2.103948 16 H 2.334980 3.345798 3.912697 1.076064 2.164752 6 7 8 9 10 6 C 0.000000 7 H 4.135465 0.000000 8 H 3.245074 2.430222 0.000000 9 H 2.121828 4.121979 4.429596 0.000000 10 H 1.073488 4.247309 2.954816 3.064351 0.000000 11 H 1.076065 5.103748 4.118316 2.411166 1.812452 12 H 3.537674 1.807720 3.063149 2.975064 4.090578 13 H 2.442921 4.246255 2.442594 3.985184 2.527563 14 H 2.459463 3.730265 3.039129 2.912432 3.150903 15 H 2.686368 2.593533 2.890060 3.036066 2.549548 16 H 3.402669 2.552859 3.933721 2.492707 3.780288 11 12 13 14 15 11 H 0.000000 12 H 4.264919 0.000000 13 H 2.680818 3.754964 0.000000 14 H 2.675786 2.534784 1.796343 0.000000 15 H 3.730527 3.089582 4.089130 3.957560 0.000000 16 H 4.270035 2.421883 4.888490 4.055413 1.780698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521133 -0.475905 -0.239023 2 6 0 -1.164794 0.762202 0.286044 3 6 0 -0.133871 1.496206 -0.277238 4 6 0 0.110717 -1.481672 0.246468 5 6 0 1.180681 -0.767408 -0.277347 6 6 0 1.540442 0.464083 0.262116 7 1 0 -2.319445 -1.020031 0.234716 8 1 0 -1.491931 1.012183 1.279370 9 1 0 1.517645 -1.002622 -1.270989 10 1 0 1.438709 0.636827 1.316718 11 1 0 2.347859 0.996728 -0.209355 12 1 0 -1.435626 -0.644108 -1.296753 13 1 0 0.124378 2.451380 0.146886 14 1 0 -0.029049 1.464033 -1.345914 15 1 0 -0.004080 -1.465208 1.315141 16 1 0 -0.220709 -2.414216 -0.175946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6740888 4.0114651 2.4880223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2504928633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615122064 A.U. after 14 cycles Convg = 0.5456D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010820944 -0.001088264 -0.002992968 2 6 0.003172425 0.000629783 -0.011145311 3 6 0.007072332 -0.001733051 -0.011334105 4 6 0.007469078 -0.010375543 0.012882075 5 6 -0.003734521 0.002913459 -0.000338609 6 6 0.005456471 0.007678136 0.012759477 7 1 -0.002011744 0.000577902 0.002507157 8 1 -0.001206002 -0.000659198 0.001656234 9 1 0.000708023 0.000748714 -0.001390520 10 1 0.000054447 0.000236932 0.000047737 11 1 0.002333214 -0.001591032 -0.003685723 12 1 0.002638044 -0.000159823 -0.002001887 13 1 0.001158477 -0.000662315 0.000059539 14 1 -0.005871049 0.000678141 0.002039645 15 1 0.002841220 -0.001195290 -0.000814816 16 1 -0.009259474 0.004001451 0.001752074 ------------------------------------------------------------------- Cartesian Forces: Max 0.012882075 RMS 0.005110509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014903812 RMS 0.002749511 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07875 0.00725 0.01130 0.01670 0.01698 Eigenvalues --- 0.02248 0.02338 0.02641 0.02758 0.02927 Eigenvalues --- 0.04360 0.05022 0.05241 0.05986 0.06546 Eigenvalues --- 0.07732 0.08701 0.09254 0.11322 0.11668 Eigenvalues --- 0.12093 0.12540 0.14223 0.15151 0.15322 Eigenvalues --- 0.16167 0.20541 0.29168 0.36030 0.36032 Eigenvalues --- 0.36045 0.36056 0.36061 0.36064 0.36067 Eigenvalues --- 0.36093 0.36371 0.36389 0.38390 0.40662 Eigenvalues --- 0.42400 0.477271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D25 D22 D42 A16 1 0.22901 0.21709 0.20925 0.19923 0.19404 D3 D17 D20 D37 A10 1 0.19100 0.18759 0.18751 0.18692 -0.18592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03248 0.10521 0.00204 -0.07875 2 R2 -0.67127 -0.05984 0.00036 0.00725 3 R3 0.00165 0.00289 0.00134 0.01130 4 R4 0.00131 0.00257 0.00048 0.01670 5 R5 -0.03404 -0.10736 -0.00050 0.01698 6 R6 -0.00004 0.00178 0.00022 0.02248 7 R7 0.64527 -0.08974 -0.00065 0.02338 8 R8 -0.00180 -0.00184 -0.00059 0.02641 9 R9 -0.00155 -0.00054 -0.00003 0.02758 10 R10 -0.03093 0.10371 0.00197 0.02927 11 R11 -0.00154 0.00184 0.00528 0.04360 12 R12 -0.00180 0.00126 0.00312 0.05022 13 R13 0.03326 -0.11412 -0.01638 0.05241 14 R14 -0.00003 0.00141 0.00520 0.05986 15 R15 0.00129 -0.00442 0.00226 0.06546 16 R16 0.00166 -0.00178 -0.00491 0.07732 17 A1 0.06962 0.15350 0.00260 0.08701 18 A2 -0.00169 -0.07850 -0.00136 0.09254 19 A3 -0.01432 -0.03931 -0.00620 0.11322 20 A4 -0.01363 -0.02705 0.00553 0.11668 21 A5 0.00837 0.08517 0.00209 0.12093 22 A6 -0.01546 -0.02473 -0.00118 0.12540 23 A7 0.00170 -0.01770 -0.00454 0.14223 24 A8 0.00498 -0.00837 0.00244 0.15151 25 A9 -0.00789 0.02640 -0.00023 0.15322 26 A10 -0.07652 -0.18592 -0.00222 0.16167 27 A11 0.00676 0.13773 -0.00323 0.20541 28 A12 0.01416 0.01067 -0.00234 0.29168 29 A13 0.01986 0.00444 0.00040 0.36030 30 A14 -0.01163 -0.04755 -0.00086 0.36032 31 A15 0.01509 0.00778 0.00038 0.36045 32 A16 -0.07693 0.19404 -0.00047 0.36056 33 A17 -0.01154 0.07515 -0.00045 0.36061 34 A18 0.02322 -0.04421 0.00000 0.36064 35 A19 0.01590 -0.02630 -0.00004 0.36067 36 A20 0.00215 -0.08928 0.00049 0.36093 37 A21 0.01632 -0.02498 0.00023 0.36371 38 A22 0.00025 -0.01803 0.00025 0.36389 39 A23 -0.00854 -0.00699 -0.00116 0.38390 40 A24 0.00695 0.01629 0.00244 0.40662 41 A25 0.06833 -0.15401 0.00689 0.42400 42 A26 0.00791 -0.05977 -0.01022 0.47727 43 A27 -0.01290 0.01136 0.000001000.00000 44 A28 -0.01356 0.01735 0.000001000.00000 45 A29 -0.00189 0.10963 0.000001000.00000 46 A30 -0.01514 0.00653 0.000001000.00000 47 D1 0.05617 0.17734 0.000001000.00000 48 D2 0.06203 0.17149 0.000001000.00000 49 D3 0.04668 0.19100 0.000001000.00000 50 D4 0.05253 0.18515 0.000001000.00000 51 D5 -0.01728 -0.08450 0.000001000.00000 52 D6 -0.01142 -0.09035 0.000001000.00000 53 D7 -0.00102 0.14638 0.000001000.00000 54 D8 0.04181 0.03565 0.000001000.00000 55 D9 0.08826 0.13833 0.000001000.00000 56 D10 -0.08939 0.08030 0.000001000.00000 57 D11 -0.04656 -0.03043 0.000001000.00000 58 D12 -0.00011 0.07225 0.000001000.00000 59 D13 -0.04259 -0.00219 0.000001000.00000 60 D14 0.00024 -0.11292 0.000001000.00000 61 D15 0.04669 -0.01024 0.000001000.00000 62 D16 0.07036 0.11759 0.000001000.00000 63 D17 0.06150 0.18759 0.000001000.00000 64 D18 -0.00247 -0.06823 0.000001000.00000 65 D19 0.06670 0.11750 0.000001000.00000 66 D20 0.05784 0.18751 0.000001000.00000 67 D21 -0.00614 -0.06831 0.000001000.00000 68 D22 0.00274 0.20925 0.000001000.00000 69 D23 0.03738 0.11115 0.000001000.00000 70 D24 0.08637 0.13336 0.000001000.00000 71 D25 -0.08578 0.21709 0.000001000.00000 72 D26 -0.05114 0.11899 0.000001000.00000 73 D27 -0.00215 0.14119 0.000001000.00000 74 D28 -0.03489 0.13386 0.000001000.00000 75 D29 -0.00025 0.03576 0.000001000.00000 76 D30 0.04873 0.05797 0.000001000.00000 77 D31 -0.06642 0.10532 0.000001000.00000 78 D32 -0.06333 0.13080 0.000001000.00000 79 D33 0.00240 -0.11885 0.000001000.00000 80 D34 0.00549 -0.09337 0.000001000.00000 81 D35 -0.06365 0.13439 0.000001000.00000 82 D36 -0.06056 0.15987 0.000001000.00000 83 D37 -0.05700 0.18692 0.000001000.00000 84 D38 0.01744 -0.02955 0.000001000.00000 85 D39 -0.04582 0.22901 0.000001000.00000 86 D40 -0.06302 0.15714 0.000001000.00000 87 D41 0.01141 -0.05933 0.000001000.00000 88 D42 -0.05184 0.19923 0.000001000.00000 RFO step: Lambda0=5.259980987D-05 Lambda=-7.51877886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04234286 RMS(Int)= 0.00102808 Iteration 2 RMS(Cart)= 0.00096833 RMS(Int)= 0.00045644 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00045644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00175 0.00000 -0.00391 -0.00373 2.62535 R2 6.12573 -0.00706 0.00000 -0.15353 -0.15359 5.97215 R3 2.03337 -0.00016 0.00000 -0.00005 -0.00005 2.03332 R4 2.03038 -0.00015 0.00000 -0.00052 -0.00052 2.02985 R5 2.61770 -0.00551 0.00000 0.00615 0.00609 2.62378 R6 2.03197 0.00020 0.00000 0.00070 0.00070 2.03267 R7 5.73240 0.01490 0.00000 0.18579 0.18575 5.91815 R8 2.03436 -0.00006 0.00000 -0.00061 -0.00061 2.03375 R9 2.03011 0.00032 0.00000 -0.00004 -0.00004 2.03007 R10 2.62487 0.00348 0.00000 -0.00018 -0.00024 2.62463 R11 2.03136 0.00104 0.00000 -0.00064 -0.00064 2.03072 R12 2.03347 0.00012 0.00000 0.00009 0.00009 2.03356 R13 2.63006 -0.00576 0.00000 -0.00408 -0.00390 2.62616 R14 2.03196 0.00043 0.00000 0.00079 0.00079 2.03275 R15 2.02860 -0.00024 0.00000 0.00095 0.00095 2.02955 R16 2.03347 -0.00025 0.00000 -0.00019 -0.00019 2.03328 A1 0.97845 0.00514 0.00000 0.02587 0.02643 1.00488 A2 2.06450 -0.00248 0.00000 0.00520 0.00521 2.06970 A3 2.08343 -0.00026 0.00000 -0.00766 -0.00789 2.07554 A4 2.46432 -0.00122 0.00000 -0.00731 -0.00778 2.45654 A5 1.69353 -0.00073 0.00000 0.00046 0.00049 1.69402 A6 1.99688 0.00102 0.00000 -0.00557 -0.00560 1.99129 A7 2.10448 -0.00077 0.00000 -0.00050 -0.00058 2.10390 A8 2.06873 -0.00022 0.00000 -0.00395 -0.00410 2.06463 A9 2.07018 0.00049 0.00000 -0.00414 -0.00436 2.06582 A10 1.01176 0.00082 0.00000 -0.00209 -0.00188 1.00988 A11 2.08114 -0.00147 0.00000 -0.00751 -0.00772 2.07342 A12 2.05021 0.00229 0.00000 0.02583 0.02555 2.07576 A13 2.47132 0.00068 0.00000 -0.00865 -0.00891 2.46241 A14 1.70568 -0.00192 0.00000 -0.01227 -0.01209 1.69359 A15 1.97695 0.00045 0.00000 0.00715 0.00675 1.98370 A16 1.03817 0.00170 0.00000 -0.02577 -0.02500 1.01317 A17 1.71933 -0.00132 0.00000 -0.02375 -0.02291 1.69642 A18 2.43125 0.00245 0.00000 0.02919 0.02712 2.45838 A19 2.03677 0.00333 0.00000 0.03465 0.03374 2.07051 A20 2.13513 -0.00498 0.00000 -0.05134 -0.04949 2.08564 A21 1.95050 0.00048 0.00000 0.02706 0.02657 1.97707 A22 2.10360 -0.00026 0.00000 0.00075 0.00088 2.10448 A23 2.06848 0.00057 0.00000 -0.00293 -0.00307 2.06541 A24 2.06092 -0.00035 0.00000 0.00132 0.00132 2.06225 A25 0.97563 0.00260 0.00000 0.02846 0.02918 1.00482 A26 1.68005 -0.00065 0.00000 0.01154 0.01166 1.69170 A27 2.47264 -0.00126 0.00000 -0.01624 -0.01703 2.45561 A28 2.09287 -0.00108 0.00000 -0.01335 -0.01405 2.07883 A29 2.05118 0.00015 0.00000 0.01628 0.01694 2.06812 A30 2.00633 0.00057 0.00000 -0.01337 -0.01358 1.99275 D1 0.77623 -0.00103 0.00000 -0.01489 -0.01500 0.76123 D2 -2.06193 0.00076 0.00000 0.01775 0.01751 -2.04442 D3 3.12880 -0.00101 0.00000 -0.02355 -0.02328 3.10552 D4 0.29064 0.00078 0.00000 0.00909 0.00923 0.29987 D5 -0.58358 -0.00391 0.00000 -0.04035 -0.04034 -0.62392 D6 2.86144 -0.00212 0.00000 -0.00772 -0.00782 2.85362 D7 -3.12796 -0.00114 0.00000 -0.01499 -0.01475 3.14047 D8 1.02397 0.00050 0.00000 0.01845 0.01821 1.04217 D9 -1.51371 0.00311 0.00000 0.05846 0.05826 -1.45545 D10 1.50971 -0.00379 0.00000 -0.05903 -0.05875 1.45096 D11 -0.62154 -0.00215 0.00000 -0.02559 -0.02579 -0.64733 D12 3.12397 0.00046 0.00000 0.01442 0.01426 3.13823 D13 -1.01888 -0.00227 0.00000 -0.03143 -0.03105 -1.04993 D14 3.13305 -0.00063 0.00000 0.00200 0.00191 3.13496 D15 0.59537 0.00199 0.00000 0.04201 0.04196 0.63733 D16 -0.78169 0.00221 0.00000 0.01789 0.01769 -0.76400 D17 -3.14077 0.00078 0.00000 0.02611 0.02603 -3.11473 D18 0.64212 -0.00146 0.00000 -0.01806 -0.01833 0.62379 D19 2.05622 0.00029 0.00000 -0.01474 -0.01480 2.04142 D20 -0.30285 -0.00114 0.00000 -0.00652 -0.00646 -0.30931 D21 -2.80315 -0.00338 0.00000 -0.05069 -0.05082 -2.85397 D22 -3.10279 -0.00212 0.00000 -0.03431 -0.03495 -3.13775 D23 -1.07735 0.00234 0.00000 0.02311 0.02300 -1.05435 D24 1.33954 0.00460 0.00000 0.08117 0.08141 1.42095 D25 -1.39322 -0.00391 0.00000 -0.04540 -0.04589 -1.43911 D26 0.63222 0.00055 0.00000 0.01202 0.01206 0.64429 D27 3.04911 0.00281 0.00000 0.07007 0.07048 3.11959 D28 1.12689 -0.00592 0.00000 -0.07326 -0.07368 1.05321 D29 -3.13085 -0.00146 0.00000 -0.01584 -0.01573 3.13661 D30 -0.71396 0.00080 0.00000 0.04221 0.04269 -0.67128 D31 0.78880 -0.00171 0.00000 -0.02555 -0.02623 0.76257 D32 -2.01148 -0.00151 0.00000 -0.02299 -0.02362 -2.03510 D33 -0.67765 0.00119 0.00000 0.04212 0.04251 -0.63514 D34 2.80526 0.00139 0.00000 0.04468 0.04512 2.85038 D35 3.09168 0.00290 0.00000 0.01281 0.01333 3.10501 D36 0.29140 0.00310 0.00000 0.01538 0.01594 0.30735 D37 -0.72570 -0.00102 0.00000 -0.03109 -0.03037 -0.75607 D38 0.60519 0.00093 0.00000 0.01812 0.01820 0.62338 D39 -3.09378 0.00042 0.00000 -0.00587 -0.00603 -3.09981 D40 2.07602 -0.00105 0.00000 -0.03445 -0.03381 2.04220 D41 -2.87628 0.00090 0.00000 0.01476 0.01476 -2.86153 D42 -0.29206 0.00039 0.00000 -0.00923 -0.00947 -0.30153 Item Value Threshold Converged? Maximum Force 0.014904 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.163159 0.001800 NO RMS Displacement 0.042517 0.001200 NO Predicted change in Energy=-4.175290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497777 0.079146 0.492295 2 6 0 1.139818 -0.506835 -0.715423 3 6 0 0.212083 0.103960 -1.548501 4 6 0 -0.210628 -0.102089 1.547739 5 6 0 -1.143414 0.505835 0.717457 6 6 0 -1.501439 -0.079145 -0.491218 7 1 0 2.194284 -0.437882 1.128936 8 1 0 1.335846 -1.555723 -0.851115 9 1 0 -1.338869 1.555130 0.851159 10 1 0 -1.560034 -1.149548 -0.556503 11 1 0 -2.197871 0.439842 -1.126306 12 1 0 1.560929 1.149797 0.551628 13 1 0 -0.063347 -0.386961 -2.465765 14 1 0 0.197476 1.176235 -1.612225 15 1 0 -0.201702 -1.174631 1.613772 16 1 0 0.079053 0.382799 2.463702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 C 2.412152 1.388446 0.000000 4 C 2.016297 2.666350 3.131748 0.000000 5 C 2.684893 2.879548 2.670850 1.388896 0.000000 6 C 3.160325 2.685037 2.021765 2.413310 1.389704 7 H 1.075988 2.125632 3.375113 2.464093 3.492871 8 H 2.122208 1.075642 2.122202 3.202987 3.585689 9 H 3.217744 3.584658 3.204640 2.122387 1.075686 10 H 3.458305 2.779844 2.386575 2.710332 2.129986 11 H 4.050653 3.493593 2.469604 3.375403 2.125017 12 H 1.074152 2.127718 2.706234 2.387020 2.784898 13 H 3.377053 2.127363 1.076215 4.026296 3.478007 14 H 2.706177 2.127201 1.074265 3.433079 2.770350 15 H 2.391212 2.769617 3.435984 1.074610 2.124658 16 H 2.447740 3.467493 4.024081 1.076113 2.135167 6 7 8 9 10 6 C 0.000000 7 H 4.051168 0.000000 8 H 3.218694 2.430450 0.000000 9 H 2.121146 4.066009 4.441761 0.000000 10 H 1.073992 4.176371 2.939029 3.057076 0.000000 11 H 1.075966 5.014733 4.067575 2.427369 1.804902 12 H 3.460625 1.804202 3.055845 2.943270 4.031792 13 H 2.462052 4.245158 2.435332 4.049774 2.543008 14 H 2.391433 3.755872 3.055940 2.927829 3.100428 15 H 2.705622 2.553158 2.930008 3.053904 2.560428 16 H 3.382736 2.632361 4.040471 2.446458 3.762490 11 12 13 14 15 11 H 0.000000 12 H 4.177090 0.000000 13 H 2.652159 3.755604 0.000000 14 H 2.552662 2.557726 1.800040 0.000000 15 H 3.754896 3.104510 4.157186 4.011605 0.000000 16 H 4.251564 2.537769 4.991239 4.154124 1.796328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124090 -1.078988 -0.256505 2 6 0 -1.401152 0.173771 0.276338 3 6 0 -0.814610 1.313228 -0.257881 4 6 0 0.811936 -1.313254 0.255723 5 6 0 1.403680 -0.174169 -0.274705 6 6 0 1.126447 1.079474 0.257085 7 1 0 -1.569503 -1.943919 0.203118 8 1 0 -1.806770 0.226341 1.271183 9 1 0 1.808029 -0.225182 -1.270194 10 1 0 0.974296 1.175850 1.315867 11 1 0 1.572761 1.942942 -0.204358 12 1 0 -0.978441 -1.171893 -1.316674 13 1 0 -1.029462 2.266736 0.192562 14 1 0 -0.650071 1.364667 -1.318224 15 1 0 0.653393 -1.364388 1.317343 16 1 0 1.012495 -2.271523 -0.190949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951710 4.0306041 2.4698526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7519448240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619211940 A.U. after 12 cycles Convg = 0.9123D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355280 -0.000480222 -0.000304239 2 6 0.000555505 0.000828157 -0.001389563 3 6 0.000614491 0.000317326 -0.002175458 4 6 0.001222164 -0.002223092 0.002145746 5 6 -0.000627700 0.000136354 -0.000024820 6 6 0.000924793 0.000710630 0.001824679 7 1 -0.000263041 0.000549885 0.000799237 8 1 -0.000669126 -0.000212553 0.000375200 9 1 0.000580599 0.000241353 -0.000319513 10 1 -0.000443538 0.000066133 0.000134670 11 1 0.000323935 -0.000687674 -0.000934085 12 1 0.000246443 -0.000075144 0.000101846 13 1 -0.000461541 -0.000009331 0.000158269 14 1 -0.000038163 -0.000040176 0.000269616 15 1 0.000361657 -0.000005458 -0.000478976 16 1 -0.000971197 0.000883810 -0.000182607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223092 RMS 0.000826120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001463757 RMS 0.000399266 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07956 0.00732 0.01647 0.01705 0.01953 Eigenvalues --- 0.02197 0.02413 0.02675 0.02791 0.03051 Eigenvalues --- 0.04115 0.05148 0.05448 0.05868 0.06389 Eigenvalues --- 0.07673 0.08797 0.09497 0.11341 0.11939 Eigenvalues --- 0.12073 0.12495 0.14412 0.15112 0.15219 Eigenvalues --- 0.16222 0.20868 0.29496 0.36030 0.36032 Eigenvalues --- 0.36046 0.36056 0.36061 0.36064 0.36069 Eigenvalues --- 0.36095 0.36371 0.36390 0.38411 0.40794 Eigenvalues --- 0.42636 0.474521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D42 D25 D22 D20 1 0.24601 0.22764 0.22215 0.21229 0.19798 D3 A16 A10 D17 D37 1 0.19033 0.18708 -0.18513 0.18295 0.17606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03267 0.10255 0.00105 -0.07956 2 R2 -0.66072 -0.04789 0.00006 0.00732 3 R3 0.00171 0.00251 0.00029 0.01647 4 R4 0.00141 0.00167 -0.00014 0.01705 5 R5 -0.03286 -0.10783 0.00112 0.01953 6 R6 -0.00001 0.00147 0.00003 0.02197 7 R7 0.65707 -0.05898 -0.00017 0.02413 8 R8 -0.00174 -0.00211 0.00030 0.02675 9 R9 -0.00145 -0.00082 -0.00055 0.02791 10 R10 -0.03254 0.09938 -0.00007 0.03051 11 R11 -0.00144 0.00138 0.00155 0.04115 12 R12 -0.00173 0.00127 -0.00154 0.05148 13 R13 0.03261 -0.11326 0.00103 0.05448 14 R14 0.00000 0.00133 -0.00069 0.05868 15 R15 0.00141 -0.00510 0.00036 0.06389 16 R16 0.00172 -0.00170 -0.00025 0.07673 17 A1 0.07305 0.15327 0.00014 0.08797 18 A2 -0.00266 -0.09172 0.00032 0.09497 19 A3 -0.01457 -0.04077 0.00012 0.11341 20 A4 -0.01610 -0.02992 0.00030 0.11939 21 A5 0.00869 0.08976 0.00007 0.12073 22 A6 -0.01561 -0.01683 0.00028 0.12495 23 A7 0.00002 -0.01517 0.00067 0.14412 24 A8 0.00778 -0.00764 -0.00004 0.15112 25 A9 -0.00803 0.02771 -0.00024 0.15219 26 A10 -0.07372 -0.18513 0.00032 0.16222 27 A11 0.00365 0.13733 -0.00086 0.20868 28 A12 0.01425 0.01371 -0.00045 0.29496 29 A13 0.01691 0.00421 0.00001 0.36030 30 A14 -0.00883 -0.05102 -0.00004 0.36032 31 A15 0.01545 0.00204 -0.00002 0.36046 32 A16 -0.07385 0.18708 -0.00001 0.36056 33 A17 -0.00905 0.06445 0.00001 0.36061 34 A18 0.01767 -0.03009 -0.00005 0.36064 35 A19 0.01478 -0.01716 0.00003 0.36069 36 A20 0.00284 -0.09390 -0.00008 0.36095 37 A21 0.01571 -0.02446 0.00006 0.36371 38 A22 0.00009 -0.01280 0.00006 0.36390 39 A23 -0.00829 -0.00581 0.00016 0.38411 40 A24 0.00801 0.01327 0.00063 0.40794 41 A25 0.07277 -0.15394 0.00125 0.42636 42 A26 0.00853 -0.05392 0.00086 0.47452 43 A27 -0.01604 -0.01042 0.000001000.00000 44 A28 -0.01429 0.03259 0.000001000.00000 45 A29 -0.00250 0.10108 0.000001000.00000 46 A30 -0.01560 0.01343 0.000001000.00000 47 D1 0.06057 0.17175 0.000001000.00000 48 D2 0.06281 0.15007 0.000001000.00000 49 D3 0.05263 0.19033 0.000001000.00000 50 D4 0.05486 0.16866 0.000001000.00000 51 D5 -0.01201 -0.08595 0.000001000.00000 52 D6 -0.00978 -0.10762 0.000001000.00000 53 D7 0.00003 0.13096 0.000001000.00000 54 D8 0.03964 0.02047 0.000001000.00000 55 D9 0.08795 0.12552 0.000001000.00000 56 D10 -0.08803 0.09076 0.000001000.00000 57 D11 -0.04842 -0.01974 0.000001000.00000 58 D12 -0.00011 0.08532 0.000001000.00000 59 D13 -0.03954 -0.01167 0.000001000.00000 60 D14 0.00007 -0.12216 0.000001000.00000 61 D15 0.04838 -0.01710 0.000001000.00000 62 D16 0.06268 0.11319 0.000001000.00000 63 D17 0.05498 0.18295 0.000001000.00000 64 D18 -0.00993 -0.09205 0.000001000.00000 65 D19 0.06342 0.12822 0.000001000.00000 66 D20 0.05572 0.19798 0.000001000.00000 67 D21 -0.00919 -0.07702 0.000001000.00000 68 D22 0.00018 0.21229 0.000001000.00000 69 D23 0.03891 0.11167 0.000001000.00000 70 D24 0.08797 0.13892 0.000001000.00000 71 D25 -0.08788 0.22215 0.000001000.00000 72 D26 -0.04915 0.12154 0.000001000.00000 73 D27 -0.00008 0.14879 0.000001000.00000 74 D28 -0.03882 0.12201 0.000001000.00000 75 D29 -0.00009 0.02140 0.000001000.00000 76 D30 0.04897 0.04865 0.000001000.00000 77 D31 -0.06203 0.10944 0.000001000.00000 78 D32 -0.06295 0.12418 0.000001000.00000 79 D33 0.00995 -0.11430 0.000001000.00000 80 D34 0.00904 -0.09955 0.000001000.00000 81 D35 -0.05535 0.13773 0.000001000.00000 82 D36 -0.05627 0.15247 0.000001000.00000 83 D37 -0.06073 0.17606 0.000001000.00000 84 D38 0.01197 -0.02874 0.000001000.00000 85 D39 -0.05258 0.24601 0.000001000.00000 86 D40 -0.06295 0.15768 0.000001000.00000 87 D41 0.00975 -0.04711 0.000001000.00000 88 D42 -0.05480 0.22764 0.000001000.00000 RFO step: Lambda0=1.380419726D-05 Lambda=-2.37990569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00890182 RMS(Int)= 0.00005483 Iteration 2 RMS(Cart)= 0.00004874 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00120 0.00000 0.00014 0.00014 2.62549 R2 5.97215 -0.00146 0.00000 -0.02937 -0.02938 5.94277 R3 2.03332 0.00004 0.00000 0.00010 0.00010 2.03342 R4 2.02985 -0.00005 0.00000 0.00002 0.00002 2.02987 R5 2.62378 0.00012 0.00000 0.00297 0.00299 2.62677 R6 2.03267 0.00004 0.00000 0.00022 0.00022 2.03289 R7 5.91815 0.00113 0.00000 0.02680 0.02679 5.94493 R8 2.03375 -0.00001 0.00000 -0.00023 -0.00023 2.03352 R9 2.03007 -0.00006 0.00000 -0.00030 -0.00030 2.02977 R10 2.62463 0.00092 0.00000 -0.00010 -0.00008 2.62455 R11 2.03072 -0.00002 0.00000 -0.00076 -0.00076 2.02996 R12 2.03356 -0.00002 0.00000 -0.00024 -0.00024 2.03332 R13 2.62616 -0.00010 0.00000 0.00006 0.00005 2.62621 R14 2.03275 0.00009 0.00000 0.00014 0.00014 2.03289 R15 2.02955 -0.00005 0.00000 0.00042 0.00042 2.02997 R16 2.03328 0.00001 0.00000 -0.00003 -0.00003 2.03326 A1 1.00488 0.00025 0.00000 0.00183 0.00184 1.00673 A2 2.06970 0.00021 0.00000 0.00937 0.00941 2.07911 A3 2.07554 -0.00011 0.00000 0.00019 0.00017 2.07571 A4 2.45654 -0.00037 0.00000 -0.00364 -0.00371 2.45283 A5 1.69402 0.00030 0.00000 -0.00077 -0.00079 1.69323 A6 1.99129 -0.00016 0.00000 -0.00466 -0.00472 1.98656 A7 2.10390 -0.00006 0.00000 0.00015 0.00012 2.10402 A8 2.06463 -0.00001 0.00000 -0.00144 -0.00149 2.06314 A9 2.06582 0.00000 0.00000 -0.00347 -0.00351 2.06231 A10 1.00988 -0.00092 0.00000 -0.00224 -0.00221 1.00768 A11 2.07342 0.00059 0.00000 0.00236 0.00234 2.07576 A12 2.07576 -0.00014 0.00000 -0.00222 -0.00222 2.07354 A13 2.46241 -0.00009 0.00000 -0.00765 -0.00764 2.45477 A14 1.69359 0.00018 0.00000 0.00297 0.00296 1.69654 A15 1.98370 -0.00004 0.00000 0.00274 0.00274 1.98645 A16 1.01317 -0.00003 0.00000 -0.00708 -0.00707 1.00611 A17 1.69642 0.00003 0.00000 -0.00341 -0.00339 1.69304 A18 2.45838 -0.00025 0.00000 -0.00369 -0.00376 2.45462 A19 2.07051 0.00023 0.00000 0.00482 0.00476 2.07527 A20 2.08564 -0.00046 0.00000 -0.00768 -0.00773 2.07791 A21 1.97707 0.00034 0.00000 0.00992 0.00994 1.98700 A22 2.10448 -0.00032 0.00000 -0.00306 -0.00306 2.10142 A23 2.06541 0.00003 0.00000 -0.00171 -0.00172 2.06369 A24 2.06225 0.00026 0.00000 0.00203 0.00199 2.06424 A25 1.00482 -0.00059 0.00000 0.00269 0.00269 1.00751 A26 1.69170 0.00044 0.00000 0.00511 0.00516 1.69687 A27 2.45561 -0.00012 0.00000 -0.00093 -0.00099 2.45462 A28 2.07883 -0.00024 0.00000 -0.00767 -0.00770 2.07112 A29 2.06812 0.00074 0.00000 0.00886 0.00888 2.07700 A30 1.99275 -0.00038 0.00000 -0.00599 -0.00600 1.98675 D1 0.76123 0.00044 0.00000 -0.00002 -0.00001 0.76122 D2 -2.04442 0.00070 0.00000 0.01649 0.01650 -2.02792 D3 3.10552 -0.00005 0.00000 -0.00743 -0.00743 3.09809 D4 0.29987 0.00021 0.00000 0.00907 0.00908 0.30895 D5 -0.62392 -0.00022 0.00000 -0.00007 -0.00006 -0.62398 D6 2.85362 0.00005 0.00000 0.01643 0.01645 2.87007 D7 3.14047 0.00009 0.00000 0.00092 0.00092 3.14140 D8 1.04217 0.00054 0.00000 0.01419 0.01420 1.05637 D9 -1.45545 0.00069 0.00000 0.01915 0.01915 -1.43630 D10 1.45096 -0.00073 0.00000 -0.01851 -0.01849 1.43247 D11 -0.64733 -0.00028 0.00000 -0.00524 -0.00522 -0.65255 D12 3.13823 -0.00013 0.00000 -0.00028 -0.00026 3.13797 D13 -1.04993 -0.00029 0.00000 0.00125 0.00124 -1.04869 D14 3.13496 0.00015 0.00000 0.01452 0.01451 -3.13372 D15 0.63733 0.00031 0.00000 0.01948 0.01946 0.65680 D16 -0.76400 0.00005 0.00000 -0.00004 -0.00004 -0.76404 D17 -3.11473 0.00049 0.00000 0.01021 0.01021 -3.10453 D18 0.62379 -0.00023 0.00000 0.00414 0.00414 0.62793 D19 2.04142 -0.00022 0.00000 -0.01618 -0.01616 2.02526 D20 -0.30931 0.00023 0.00000 -0.00593 -0.00591 -0.31522 D21 -2.85397 -0.00049 0.00000 -0.01200 -0.01198 -2.86596 D22 -3.13775 -0.00029 0.00000 -0.00948 -0.00948 3.13596 D23 -1.05435 -0.00002 0.00000 -0.00006 -0.00003 -1.05439 D24 1.42095 0.00039 0.00000 0.00963 0.00962 1.43057 D25 -1.43911 -0.00034 0.00000 -0.00454 -0.00454 -1.44365 D26 0.64429 -0.00007 0.00000 0.00488 0.00490 0.64919 D27 3.11959 0.00034 0.00000 0.01457 0.01455 3.13414 D28 1.05321 -0.00020 0.00000 -0.00535 -0.00536 1.04786 D29 3.13661 0.00006 0.00000 0.00407 0.00409 3.14069 D30 -0.67128 0.00048 0.00000 0.01376 0.01374 -0.65754 D31 0.76257 0.00028 0.00000 0.00042 0.00036 0.76293 D32 -2.03510 0.00035 0.00000 0.00896 0.00888 -2.02621 D33 -0.63514 0.00043 0.00000 0.01324 0.01323 -0.62191 D34 2.85038 0.00051 0.00000 0.02177 0.02176 2.87214 D35 3.10501 0.00011 0.00000 -0.00282 -0.00277 3.10224 D36 0.30735 0.00019 0.00000 0.00572 0.00575 0.31310 D37 -0.75607 -0.00026 0.00000 -0.01011 -0.01011 -0.76619 D38 0.62338 0.00012 0.00000 0.00454 0.00452 0.62790 D39 -3.09981 0.00023 0.00000 -0.00621 -0.00623 -3.10604 D40 2.04220 -0.00038 0.00000 -0.01935 -0.01935 2.02285 D41 -2.86153 0.00001 0.00000 -0.00470 -0.00472 -2.86625 D42 -0.30153 0.00011 0.00000 -0.01544 -0.01547 -0.31700 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.038161 0.001800 NO RMS Displacement 0.008907 0.001200 NO Predicted change in Energy=-1.127906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493372 0.081601 0.488908 2 6 0 1.138946 -0.503174 -0.720518 3 6 0 0.209827 0.107160 -1.555030 4 6 0 -0.213365 -0.109832 1.554739 5 6 0 -1.137347 0.505341 0.720035 6 6 0 -1.490806 -0.079613 -0.490026 7 1 0 2.184332 -0.430443 1.135628 8 1 0 1.324561 -1.554782 -0.850597 9 1 0 -1.318675 1.557784 0.849443 10 1 0 -1.557327 -1.150363 -0.544813 11 1 0 -2.183776 0.432562 -1.134342 12 1 0 1.553579 1.152305 0.550467 13 1 0 -0.071342 -0.385538 -2.469450 14 1 0 0.196662 1.179322 -1.618284 15 1 0 -0.200633 -1.182323 1.614142 16 1 0 0.071952 0.379924 2.469329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389349 0.000000 3 C 2.413675 1.390029 0.000000 4 C 2.021285 2.675866 3.145924 0.000000 5 C 2.674633 2.876423 2.673826 1.388852 0.000000 6 C 3.144777 2.673598 2.015259 2.411189 1.389731 7 H 1.076039 2.131525 3.380433 2.455076 3.475912 8 H 2.121443 1.075756 2.121534 3.199802 3.573791 9 H 3.196360 3.571026 3.197205 2.121343 1.075761 10 H 3.448634 2.778419 2.392642 2.701306 2.125460 11 H 4.034791 3.476685 2.451979 3.377553 2.130498 12 H 1.074161 2.127894 2.707603 2.392414 2.772797 13 H 3.379118 2.130118 1.076091 4.036122 3.478914 14 H 2.706789 2.127129 1.074106 3.449364 2.775170 15 H 2.394433 2.776032 3.445997 1.074210 2.127221 16 H 2.455911 3.477565 4.035947 1.075984 2.130297 6 7 8 9 10 6 C 0.000000 7 H 4.033915 0.000000 8 H 3.198816 2.438941 0.000000 9 H 2.122469 4.038070 4.423222 0.000000 10 H 1.074213 4.164394 2.926146 3.055317 0.000000 11 H 1.075952 4.997790 4.042087 2.439247 1.801564 12 H 3.445073 1.801487 3.056755 2.916101 4.022394 13 H 2.454910 4.252843 2.436465 4.043190 2.548987 14 H 2.388604 3.758485 3.055621 2.920472 3.107450 15 H 2.703338 2.546047 2.922307 3.056627 2.550044 16 H 3.378042 2.626328 4.041537 2.438284 3.752516 11 12 13 14 15 11 H 0.000000 12 H 4.162263 0.000000 13 H 2.629482 3.758355 0.000000 14 H 2.541326 2.558405 1.801415 0.000000 15 H 3.754313 3.107918 4.162608 4.022907 0.000000 16 H 4.251767 2.544371 4.999800 4.166913 1.801739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967143 -1.214048 -0.257982 2 6 0 -1.411479 -0.011359 0.277177 3 6 0 -0.984301 1.199564 -0.255145 4 6 0 0.986938 -1.197743 0.258636 5 6 0 1.410533 0.010642 -0.279215 6 6 0 0.965026 1.213344 0.255933 7 1 0 -1.280389 -2.137348 0.197270 8 1 0 -1.806078 -0.015029 1.277941 9 1 0 1.801350 0.012586 -1.281473 10 1 0 0.816865 1.281475 1.317695 11 1 0 1.281244 2.135700 -0.198975 12 1 0 -0.810139 -1.284495 -1.318270 13 1 0 -1.317519 2.115331 0.201262 14 1 0 -0.832522 1.273811 -1.315879 15 1 0 0.833416 -1.268514 1.319461 16 1 0 1.316322 -2.115921 -0.195454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899755 4.0405638 2.4743866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8234540496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319594 A.U. after 14 cycles Convg = 0.2452D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155418 -0.000507186 -0.000989138 2 6 0.000944521 0.000110214 0.000658584 3 6 -0.000471745 -0.000054690 0.000427753 4 6 -0.000897528 0.000602349 0.000166928 5 6 -0.000000285 -0.000189608 0.000939885 6 6 0.000216609 0.000006888 -0.000521761 7 1 0.000135929 -0.000045103 -0.000296041 8 1 -0.000088393 -0.000096212 0.000130889 9 1 0.000081518 0.000050613 -0.000061382 10 1 0.000049400 -0.000095681 -0.000328959 11 1 -0.000121966 -0.000024261 0.000033507 12 1 -0.000083854 0.000014318 0.000004185 13 1 -0.000009043 0.000062719 0.000030139 14 1 0.000006614 0.000152713 -0.000118049 15 1 0.000143443 0.000018705 -0.000096834 16 1 -0.000060637 -0.000005778 0.000020293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989138 RMS 0.000348111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001412869 RMS 0.000296253 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09310 0.00608 0.01590 0.01691 0.01730 Eigenvalues --- 0.02098 0.02407 0.02662 0.02739 0.03212 Eigenvalues --- 0.04168 0.05090 0.05264 0.05976 0.06430 Eigenvalues --- 0.07609 0.08791 0.09459 0.11357 0.12002 Eigenvalues --- 0.12098 0.12518 0.14528 0.15050 0.15218 Eigenvalues --- 0.16324 0.21410 0.29499 0.36026 0.36032 Eigenvalues --- 0.36047 0.36056 0.36061 0.36065 0.36073 Eigenvalues --- 0.36104 0.36371 0.36393 0.38409 0.40969 Eigenvalues --- 0.42925 0.473161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D3 D25 A16 D42 1 0.21946 0.21702 0.20218 0.19990 0.19610 D40 D39 D20 D37 A10 1 0.19482 0.19346 0.19321 0.19218 -0.18589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.11981 -0.00139 -0.09310 2 R2 -0.65871 -0.01281 -0.00006 0.00608 3 R3 0.00172 0.00301 0.00007 0.01590 4 R4 0.00143 0.00363 0.00011 0.01691 5 R5 -0.03236 -0.11063 -0.00014 0.01730 6 R6 0.00000 -0.00094 -0.00005 0.02098 7 R7 0.65889 -0.09541 0.00003 0.02407 8 R8 -0.00173 -0.00027 -0.00006 0.02662 9 R9 -0.00143 -0.00449 -0.00003 0.02739 10 R10 -0.03271 0.10711 -0.00005 0.03212 11 R11 -0.00143 0.00282 0.00009 0.04168 12 R12 -0.00172 0.00122 -0.00040 0.05090 13 R13 0.03249 -0.12036 -0.00008 0.05264 14 R14 0.00000 -0.00106 0.00028 0.05976 15 R15 0.00143 -0.00611 -0.00017 0.06430 16 R16 0.00173 -0.00363 0.00003 0.07609 17 A1 0.07322 0.15140 0.00002 0.08791 18 A2 -0.00214 -0.08853 -0.00024 0.09459 19 A3 -0.01439 -0.05519 0.00004 0.11357 20 A4 -0.01718 -0.00758 -0.00015 0.12002 21 A5 0.00884 0.07986 -0.00046 0.12098 22 A6 -0.01569 -0.01490 0.00023 0.12518 23 A7 -0.00014 -0.01396 -0.00045 0.14528 24 A8 0.00844 -0.00080 0.00006 0.15050 25 A9 -0.00830 0.02748 0.00036 0.15218 26 A10 -0.07311 -0.18589 -0.00036 0.16324 27 A11 0.00247 0.12731 0.00116 0.21410 28 A12 0.01465 0.00865 0.00002 0.29499 29 A13 0.01691 0.02934 0.00006 0.36026 30 A14 -0.00913 -0.05951 0.00002 0.36032 31 A15 0.01573 0.00200 -0.00002 0.36047 32 A16 -0.07324 0.19990 0.00001 0.36056 33 A17 -0.00898 0.07634 -0.00002 0.36061 34 A18 0.01718 -0.03354 -0.00003 0.36065 35 A19 0.01429 -0.02597 -0.00009 0.36073 36 A20 0.00244 -0.08264 0.00015 0.36104 37 A21 0.01565 -0.03665 -0.00002 0.36371 38 A22 0.00010 -0.02060 0.00009 0.36393 39 A23 -0.00839 0.00063 -0.00015 0.38409 40 A24 0.00830 0.02072 -0.00098 0.40969 41 A25 0.07334 -0.15713 -0.00133 0.42925 42 A26 0.00935 -0.11024 -0.00070 0.47316 43 A27 -0.01713 0.05276 0.000001000.00000 44 A28 -0.01460 0.01211 0.000001000.00000 45 A29 -0.00265 0.11410 0.000001000.00000 46 A30 -0.01572 0.01751 0.000001000.00000 47 D1 0.06176 0.17091 0.000001000.00000 48 D2 0.06340 0.12506 0.000001000.00000 49 D3 0.05402 0.21702 0.000001000.00000 50 D4 0.05565 0.17117 0.000001000.00000 51 D5 -0.01093 -0.08251 0.000001000.00000 52 D6 -0.00929 -0.12836 0.000001000.00000 53 D7 0.00025 0.13518 0.000001000.00000 54 D8 0.03939 0.01538 0.000001000.00000 55 D9 0.08793 0.11821 0.000001000.00000 56 D10 -0.08767 0.10463 0.000001000.00000 57 D11 -0.04853 -0.01517 0.000001000.00000 58 D12 0.00001 0.08767 0.000001000.00000 59 D13 -0.03916 -0.01755 0.000001000.00000 60 D14 -0.00002 -0.13735 0.000001000.00000 61 D15 0.04851 -0.03452 0.000001000.00000 62 D16 0.06162 0.11487 0.000001000.00000 63 D17 0.05384 0.15295 0.000001000.00000 64 D18 -0.01085 -0.09759 0.000001000.00000 65 D19 0.06329 0.15513 0.000001000.00000 66 D20 0.05550 0.19321 0.000001000.00000 67 D21 -0.00919 -0.05733 0.000001000.00000 68 D22 -0.00017 0.21946 0.000001000.00000 69 D23 0.03928 0.09327 0.000001000.00000 70 D24 0.08779 0.11085 0.000001000.00000 71 D25 -0.08790 0.20218 0.000001000.00000 72 D26 -0.04845 0.07599 0.000001000.00000 73 D27 0.00006 0.09357 0.000001000.00000 74 D28 -0.03938 0.13038 0.000001000.00000 75 D29 0.00007 0.00419 0.000001000.00000 76 D30 0.04858 0.02177 0.000001000.00000 77 D31 -0.06192 0.10989 0.000001000.00000 78 D32 -0.06360 0.10327 0.000001000.00000 79 D33 0.01091 -0.14993 0.000001000.00000 80 D34 0.00923 -0.15654 0.000001000.00000 81 D35 -0.05397 0.13029 0.000001000.00000 82 D36 -0.05565 0.12368 0.000001000.00000 83 D37 -0.06183 0.19218 0.000001000.00000 84 D38 0.01066 -0.07151 0.000001000.00000 85 D39 -0.05405 0.19346 0.000001000.00000 86 D40 -0.06345 0.19482 0.000001000.00000 87 D41 0.00904 -0.06887 0.000001000.00000 88 D42 -0.05567 0.19610 0.000001000.00000 RFO step: Lambda0=2.081557180D-05 Lambda=-2.85283101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228698 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00141 0.00000 -0.00111 -0.00111 2.62438 R2 5.94277 0.00044 0.00000 0.00306 0.00306 5.94583 R3 2.03342 -0.00007 0.00000 -0.00011 -0.00011 2.03331 R4 2.02987 0.00001 0.00000 0.00007 0.00007 2.02994 R5 2.62677 0.00020 0.00000 -0.00127 -0.00127 2.62550 R6 2.03289 0.00006 0.00000 0.00019 0.00019 2.03307 R7 5.94493 0.00027 0.00000 0.00044 0.00044 5.94537 R8 2.03352 -0.00005 0.00000 -0.00018 -0.00018 2.03334 R9 2.02977 0.00016 0.00000 0.00028 0.00028 2.03005 R10 2.62455 -0.00075 0.00000 0.00044 0.00044 2.62500 R11 2.02996 -0.00002 0.00000 -0.00003 -0.00003 2.02993 R12 2.03332 0.00000 0.00000 0.00004 0.00004 2.03335 R13 2.62621 0.00060 0.00000 -0.00029 -0.00030 2.62592 R14 2.03289 0.00003 0.00000 0.00012 0.00012 2.03301 R15 2.02997 0.00011 0.00000 0.00012 0.00012 2.03009 R16 2.03326 0.00005 0.00000 0.00002 0.00002 2.03327 A1 1.00673 -0.00025 0.00000 0.00175 0.00175 1.00848 A2 2.07911 0.00008 0.00000 -0.00197 -0.00197 2.07714 A3 2.07571 0.00000 0.00000 -0.00102 -0.00102 2.07469 A4 2.45283 0.00030 0.00000 0.00065 0.00065 2.45348 A5 1.69323 -0.00013 0.00000 0.00106 0.00106 1.69429 A6 1.98656 -0.00004 0.00000 0.00019 0.00018 1.98674 A7 2.10402 -0.00005 0.00000 -0.00165 -0.00165 2.10237 A8 2.06314 0.00000 0.00000 -0.00036 -0.00036 2.06278 A9 2.06231 0.00001 0.00000 0.00105 0.00105 2.06336 A10 1.00768 0.00091 0.00000 0.00046 0.00046 1.00814 A11 2.07576 -0.00064 0.00000 0.00146 0.00146 2.07722 A12 2.07354 0.00023 0.00000 0.00180 0.00180 2.07534 A13 2.45477 -0.00023 0.00000 -0.00157 -0.00157 2.45320 A14 1.69654 -0.00008 0.00000 -0.00168 -0.00168 1.69486 A15 1.98645 0.00015 0.00000 -0.00014 -0.00015 1.98629 A16 1.00611 -0.00031 0.00000 0.00240 0.00241 1.00851 A17 1.69304 -0.00015 0.00000 0.00004 0.00004 1.69308 A18 2.45462 0.00026 0.00000 0.00059 0.00059 2.45521 A19 2.07527 -0.00012 0.00000 -0.00072 -0.00072 2.07455 A20 2.07791 0.00027 0.00000 -0.00097 -0.00097 2.07694 A21 1.98700 -0.00005 0.00000 -0.00025 -0.00025 1.98675 A22 2.10142 0.00015 0.00000 0.00111 0.00111 2.10253 A23 2.06369 -0.00001 0.00000 -0.00084 -0.00084 2.06285 A24 2.06424 -0.00016 0.00000 -0.00098 -0.00099 2.06325 A25 1.00751 0.00086 0.00000 0.00059 0.00059 1.00810 A26 1.69687 -0.00012 0.00000 -0.00262 -0.00261 1.69425 A27 2.45462 -0.00016 0.00000 -0.00062 -0.00062 2.45400 A28 2.07112 0.00027 0.00000 0.00329 0.00329 2.07441 A29 2.07700 -0.00058 0.00000 0.00009 0.00009 2.07708 A30 1.98675 0.00009 0.00000 0.00008 0.00006 1.98681 D1 0.76122 -0.00038 0.00000 0.00135 0.00135 0.76257 D2 -2.02792 -0.00027 0.00000 0.00416 0.00416 -2.02375 D3 3.09809 -0.00009 0.00000 0.00308 0.00308 3.10117 D4 0.30895 0.00003 0.00000 0.00590 0.00590 0.31485 D5 -0.62398 -0.00002 0.00000 -0.00205 -0.00205 -0.62602 D6 2.87007 0.00009 0.00000 0.00077 0.00077 2.87084 D7 3.14140 -0.00011 0.00000 -0.00071 -0.00071 3.14069 D8 1.05637 -0.00033 0.00000 -0.00626 -0.00625 1.05012 D9 -1.43630 0.00000 0.00000 0.00041 0.00040 -1.43589 D10 1.43247 0.00019 0.00000 0.00083 0.00083 1.43331 D11 -0.65255 -0.00004 0.00000 -0.00471 -0.00471 -0.65726 D12 3.13797 0.00030 0.00000 0.00195 0.00195 3.13991 D13 -1.04869 0.00004 0.00000 -0.00302 -0.00302 -1.05171 D14 -3.13372 -0.00019 0.00000 -0.00857 -0.00856 3.14090 D15 0.65680 0.00015 0.00000 -0.00190 -0.00191 0.65489 D16 -0.76404 -0.00011 0.00000 0.00089 0.00089 -0.76315 D17 -3.10453 -0.00020 0.00000 0.00319 0.00319 -3.10134 D18 0.62793 0.00022 0.00000 -0.00242 -0.00242 0.62550 D19 2.02526 -0.00023 0.00000 -0.00220 -0.00220 2.02306 D20 -0.31522 -0.00032 0.00000 0.00010 0.00010 -0.31513 D21 -2.86596 0.00010 0.00000 -0.00552 -0.00552 -2.87148 D22 3.13596 0.00009 0.00000 0.00499 0.00499 3.14095 D23 -1.05439 0.00011 0.00000 0.00356 0.00357 -1.05082 D24 1.43057 0.00011 0.00000 0.00411 0.00411 1.43468 D25 -1.44365 0.00019 0.00000 0.00867 0.00867 -1.43498 D26 0.64919 0.00021 0.00000 0.00724 0.00724 0.65643 D27 3.13414 0.00021 0.00000 0.00779 0.00778 -3.14126 D28 1.04786 -0.00004 0.00000 0.00183 0.00183 1.04968 D29 3.14069 -0.00002 0.00000 0.00040 0.00040 3.14109 D30 -0.65754 -0.00002 0.00000 0.00094 0.00095 -0.65659 D31 0.76293 -0.00034 0.00000 -0.00037 -0.00038 0.76255 D32 -2.02621 -0.00025 0.00000 0.00208 0.00208 -2.02414 D33 -0.62191 -0.00001 0.00000 -0.00261 -0.00261 -0.62451 D34 2.87214 0.00008 0.00000 -0.00015 -0.00015 2.87198 D35 3.10224 -0.00017 0.00000 0.00105 0.00105 3.10329 D36 0.31310 -0.00008 0.00000 0.00350 0.00350 0.31660 D37 -0.76619 -0.00010 0.00000 0.00315 0.00315 -0.76303 D38 0.62790 0.00011 0.00000 -0.00244 -0.00245 0.62545 D39 -3.10604 -0.00025 0.00000 0.00383 0.00383 -3.10220 D40 2.02285 -0.00016 0.00000 0.00073 0.00072 2.02358 D41 -2.86625 0.00005 0.00000 -0.00487 -0.00487 -2.87112 D42 -0.31700 -0.00031 0.00000 0.00140 0.00141 -0.31560 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.008450 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-3.852768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493165 0.080639 0.488430 2 6 0 1.140261 -0.504246 -0.720711 3 6 0 0.212971 0.107704 -1.554953 4 6 0 -0.212671 -0.108220 1.554789 5 6 0 -1.139735 0.504371 0.721214 6 6 0 -1.493246 -0.079807 -0.489028 7 1 0 2.185174 -0.431745 1.133665 8 1 0 1.323121 -1.556696 -0.848691 9 1 0 -1.322307 1.556665 0.850616 10 1 0 -1.555372 -1.150590 -0.549284 11 1 0 -2.185955 0.432869 -1.133241 12 1 0 1.555552 1.151370 0.547997 13 1 0 -0.071489 -0.384102 -2.468724 14 1 0 0.198393 1.180066 -1.616980 15 1 0 -0.198355 -1.180636 1.614846 16 1 0 0.070453 0.382286 2.469683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388760 0.000000 3 C 2.411440 1.389356 0.000000 4 C 2.020561 2.676782 3.146155 0.000000 5 C 2.676921 2.880076 2.677330 1.389088 0.000000 6 C 3.146398 2.677534 2.020528 2.412026 1.389575 7 H 1.075983 2.129743 3.377758 2.455946 3.478714 8 H 2.120772 1.075857 2.121666 3.198977 3.574669 9 H 3.199487 3.575005 3.200520 2.121083 1.075825 10 H 3.447660 2.777335 2.392010 2.704904 2.127396 11 H 4.036064 3.480242 2.457320 3.378185 2.130420 12 H 1.074200 2.126770 2.704471 2.393076 2.777263 13 H 3.377705 2.130335 1.075997 4.035431 3.479402 14 H 2.705167 2.127751 1.074254 3.448010 2.777463 15 H 2.391834 2.775649 3.446250 1.074191 2.126975 16 H 2.457735 3.479805 4.036508 1.076005 2.129931 6 7 8 9 10 6 C 0.000000 7 H 4.035810 0.000000 8 H 3.200388 2.436880 0.000000 9 H 2.121769 4.041820 4.424811 0.000000 10 H 1.074275 4.164221 2.922378 3.056676 0.000000 11 H 1.075961 4.999318 4.043879 2.438133 1.801661 12 H 3.447664 1.801578 3.055877 2.921971 4.022549 13 H 2.456255 4.251118 2.438119 4.043407 2.544339 14 H 2.391903 3.756498 3.056983 2.922907 3.106062 15 H 2.704599 2.544324 2.919817 3.056163 2.554576 16 H 3.378262 2.630520 4.042330 2.437278 3.755953 11 12 13 14 15 11 H 0.000000 12 H 4.164334 0.000000 13 H 2.630955 3.755736 0.000000 14 H 2.545078 2.555353 1.801368 0.000000 15 H 3.755787 3.106865 4.162465 4.021819 0.000000 16 H 4.251470 2.547525 4.999537 4.165769 1.801591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978644 -1.204353 -0.257270 2 6 0 -1.413018 0.001409 0.277623 3 6 0 -0.975608 1.207085 -0.256539 4 6 0 0.975344 -1.207089 0.257112 5 6 0 1.413019 -0.002091 -0.277663 6 6 0 0.978690 1.204934 0.256534 7 1 0 -1.302270 -2.123964 0.198057 8 1 0 -1.804570 0.001156 1.279698 9 1 0 1.805050 -0.003197 -1.279516 10 1 0 0.824410 1.276831 1.317240 11 1 0 1.303485 2.124054 -0.198901 12 1 0 -0.824951 -1.275803 -1.318014 13 1 0 -1.297147 2.127151 0.199379 14 1 0 -0.821075 1.279547 -1.317147 15 1 0 0.819989 -1.277742 1.317660 16 1 0 1.298376 -2.127413 -0.197244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923869 4.0324867 2.4717454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651121466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321397 A.U. after 11 cycles Convg = 0.4798D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278231 0.000087609 0.000384409 2 6 -0.000283842 -0.000048454 -0.000202236 3 6 -0.000219677 -0.000073063 -0.000113086 4 6 -0.000065374 0.000022698 0.000136211 5 6 0.000033124 -0.000123306 -0.000315448 6 6 0.000148460 0.000067709 0.000146367 7 1 0.000075795 0.000045277 -0.000023554 8 1 -0.000042938 0.000012591 -0.000058252 9 1 -0.000038007 0.000006120 -0.000024632 10 1 -0.000042543 0.000033836 0.000000819 11 1 -0.000022951 -0.000010228 -0.000014527 12 1 -0.000044950 0.000026153 0.000070855 13 1 0.000073193 0.000012446 -0.000035970 14 1 0.000088976 -0.000013851 0.000025015 15 1 0.000002422 -0.000027384 0.000041129 16 1 0.000060080 -0.000018154 -0.000017101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384409 RMS 0.000117245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000462573 RMS 0.000075612 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08790 0.00467 0.01444 0.01654 0.01733 Eigenvalues --- 0.02137 0.02514 0.02663 0.02800 0.03044 Eigenvalues --- 0.04025 0.05076 0.05317 0.06027 0.06436 Eigenvalues --- 0.07653 0.08792 0.09592 0.11337 0.11893 Eigenvalues --- 0.12119 0.12571 0.14581 0.15038 0.15290 Eigenvalues --- 0.16320 0.21317 0.29485 0.36026 0.36032 Eigenvalues --- 0.36048 0.36056 0.36060 0.36064 0.36074 Eigenvalues --- 0.36107 0.36371 0.36394 0.38417 0.41542 Eigenvalues --- 0.43126 0.478801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D22 D42 D25 D40 1 0.22339 0.21740 0.20293 0.19990 0.19877 D20 A16 D39 A10 D37 1 0.19864 0.19168 0.18823 -0.18523 0.18407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.12836 -0.00007 -0.08790 2 R2 -0.65878 -0.00258 0.00000 0.00467 3 R3 0.00172 0.00314 0.00002 0.01444 4 R4 0.00143 0.00411 0.00001 0.01654 5 R5 -0.03252 -0.10929 -0.00001 0.01733 6 R6 0.00000 -0.00129 0.00003 0.02137 7 R7 0.65876 -0.06897 -0.00003 0.02514 8 R8 -0.00173 -0.00038 0.00000 0.02663 9 R9 -0.00143 -0.00492 -0.00007 0.02800 10 R10 -0.03254 0.10610 0.00001 0.03044 11 R11 -0.00143 0.00338 0.00008 0.04025 12 R12 -0.00172 0.00089 0.00000 0.05076 13 R13 0.03250 -0.12480 -0.00005 0.05317 14 R14 0.00000 -0.00090 0.00004 0.06027 15 R15 0.00143 -0.00700 0.00007 0.06436 16 R16 0.00173 -0.00324 0.00000 0.07653 17 A1 0.07339 0.14443 -0.00004 0.08792 18 A2 -0.00239 -0.08741 0.00014 0.09592 19 A3 -0.01451 -0.05883 -0.00007 0.11337 20 A4 -0.01715 -0.00350 -0.00010 0.11893 21 A5 0.00896 0.08204 -0.00006 0.12119 22 A6 -0.01569 -0.01573 -0.00010 0.12571 23 A7 0.00000 -0.00564 0.00000 0.14581 24 A8 0.00847 -0.00017 -0.00001 0.15038 25 A9 -0.00848 0.02281 -0.00009 0.15290 26 A10 -0.07337 -0.18523 0.00002 0.16320 27 A11 0.00242 0.12703 0.00026 0.21317 28 A12 0.01447 0.01016 0.00017 0.29485 29 A13 0.01714 0.03179 0.00000 0.36026 30 A14 -0.00893 -0.06533 0.00000 0.36032 31 A15 0.01567 0.00258 0.00004 0.36048 32 A16 -0.07331 0.19168 -0.00001 0.36056 33 A17 -0.00896 0.07873 -0.00001 0.36060 34 A18 0.01710 -0.02994 0.00000 0.36064 35 A19 0.01444 -0.02761 0.00000 0.36074 36 A20 0.00249 -0.08033 -0.00001 0.36107 37 A21 0.01569 -0.03824 0.00001 0.36371 38 A22 -0.00002 -0.01424 0.00000 0.36394 39 A23 -0.00845 0.00197 0.00006 0.38417 40 A24 0.00847 0.01679 -0.00038 0.41542 41 A25 0.07332 -0.15481 0.00033 0.43126 42 A26 0.00898 -0.11009 0.00026 0.47880 43 A27 -0.01709 0.04908 0.000001000.00000 44 A28 -0.01447 0.01583 0.000001000.00000 45 A29 -0.00245 0.11052 0.000001000.00000 46 A30 -0.01569 0.01815 0.000001000.00000 47 D1 0.06168 0.17433 0.000001000.00000 48 D2 0.06340 0.11644 0.000001000.00000 49 D3 0.05395 0.22339 0.000001000.00000 50 D4 0.05567 0.16550 0.000001000.00000 51 D5 -0.01096 -0.07883 0.000001000.00000 52 D6 -0.00924 -0.13672 0.000001000.00000 53 D7 0.00004 0.13608 0.000001000.00000 54 D8 0.03931 0.01112 0.000001000.00000 55 D9 0.08783 0.11783 0.000001000.00000 56 D10 -0.08782 0.11324 0.000001000.00000 57 D11 -0.04856 -0.01172 0.000001000.00000 58 D12 -0.00003 0.09498 0.000001000.00000 59 D13 -0.03924 -0.01982 0.000001000.00000 60 D14 0.00002 -0.14478 0.000001000.00000 61 D15 0.04855 -0.03808 0.000001000.00000 62 D16 0.06175 0.10983 0.000001000.00000 63 D17 0.05403 0.14531 0.000001000.00000 64 D18 -0.01090 -0.11226 0.000001000.00000 65 D19 0.06340 0.16317 0.000001000.00000 66 D20 0.05568 0.19864 0.000001000.00000 67 D21 -0.00924 -0.05893 0.000001000.00000 68 D22 -0.00011 0.21740 0.000001000.00000 69 D23 0.03923 0.09047 0.000001000.00000 70 D24 0.08783 0.11593 0.000001000.00000 71 D25 -0.08787 0.19990 0.000001000.00000 72 D26 -0.04852 0.07296 0.000001000.00000 73 D27 0.00007 0.09842 0.000001000.00000 74 D28 -0.03933 0.12204 0.000001000.00000 75 D29 0.00001 -0.00489 0.000001000.00000 76 D30 0.04860 0.02056 0.000001000.00000 77 D31 -0.06170 0.11115 0.000001000.00000 78 D32 -0.06340 0.09350 0.000001000.00000 79 D33 0.01092 -0.14655 0.000001000.00000 80 D34 0.00923 -0.16420 0.000001000.00000 81 D35 -0.05396 0.13365 0.000001000.00000 82 D36 -0.05566 0.11601 0.000001000.00000 83 D37 -0.06171 0.18407 0.000001000.00000 84 D38 0.01088 -0.08239 0.000001000.00000 85 D39 -0.05399 0.18823 0.000001000.00000 86 D40 -0.06337 0.19877 0.000001000.00000 87 D41 0.00922 -0.06769 0.000001000.00000 88 D42 -0.05566 0.20293 0.000001000.00000 RFO step: Lambda0=5.017468886D-08 Lambda=-2.31106750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062911 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 0.00046 0.00000 0.00135 0.00135 2.62572 R2 5.94583 0.00000 0.00000 0.00081 0.00081 5.94664 R3 2.03331 0.00001 0.00000 0.00004 0.00004 2.03335 R4 2.02994 0.00003 0.00000 0.00006 0.00006 2.03000 R5 2.62550 0.00002 0.00000 -0.00018 -0.00018 2.62532 R6 2.03307 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R7 5.94537 0.00001 0.00000 0.00121 0.00121 5.94658 R8 2.03334 0.00001 0.00000 0.00001 0.00001 2.03335 R9 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02998 R10 2.62500 0.00005 0.00000 0.00030 0.00030 2.62530 R11 2.02993 0.00003 0.00000 0.00008 0.00008 2.03000 R12 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R13 2.62592 -0.00023 0.00000 -0.00079 -0.00079 2.62513 R14 2.03301 0.00001 0.00000 0.00002 0.00002 2.03304 R15 2.03009 -0.00003 0.00000 -0.00011 -0.00011 2.02997 R16 2.03327 0.00002 0.00000 0.00003 0.00003 2.03331 A1 1.00848 -0.00020 0.00000 -0.00094 -0.00094 1.00754 A2 2.07714 0.00014 0.00000 -0.00002 -0.00002 2.07712 A3 2.07469 -0.00001 0.00000 0.00026 0.00026 2.07494 A4 2.45348 0.00009 0.00000 0.00061 0.00061 2.45409 A5 1.69429 0.00002 0.00000 0.00004 0.00004 1.69433 A6 1.98674 -0.00008 0.00000 -0.00011 -0.00011 1.98664 A7 2.10237 0.00013 0.00000 0.00091 0.00091 2.10328 A8 2.06278 0.00002 0.00000 0.00003 0.00003 2.06281 A9 2.06336 -0.00013 0.00000 -0.00073 -0.00073 2.06263 A10 1.00814 -0.00003 0.00000 -0.00060 -0.00060 1.00754 A11 2.07722 0.00003 0.00000 0.00013 0.00013 2.07735 A12 2.07534 -0.00006 0.00000 -0.00064 -0.00064 2.07470 A13 2.45320 0.00004 0.00000 0.00043 0.00042 2.45362 A14 1.69486 0.00000 0.00000 0.00004 0.00004 1.69490 A15 1.98629 0.00000 0.00000 0.00020 0.00020 1.98649 A16 1.00851 -0.00017 0.00000 -0.00059 -0.00059 1.00792 A17 1.69308 0.00005 0.00000 0.00060 0.00060 1.69368 A18 2.45521 0.00002 0.00000 -0.00024 -0.00024 2.45497 A19 2.07455 0.00000 0.00000 -0.00002 -0.00002 2.07453 A20 2.07694 0.00011 0.00000 0.00014 0.00014 2.07708 A21 1.98675 -0.00005 0.00000 -0.00010 -0.00010 1.98665 A22 2.10253 0.00007 0.00000 0.00060 0.00060 2.10313 A23 2.06285 0.00002 0.00000 0.00002 0.00002 2.06287 A24 2.06325 -0.00009 0.00000 -0.00051 -0.00051 2.06275 A25 1.00810 -0.00002 0.00000 -0.00023 -0.00023 1.00787 A26 1.69425 0.00005 0.00000 0.00008 0.00008 1.69434 A27 2.45400 -0.00001 0.00000 -0.00014 -0.00014 2.45386 A28 2.07441 0.00004 0.00000 0.00046 0.00046 2.07488 A29 2.07708 -0.00001 0.00000 -0.00028 -0.00028 2.07680 A30 1.98681 -0.00003 0.00000 0.00007 0.00007 1.98688 D1 0.76257 -0.00002 0.00000 0.00078 0.00078 0.76335 D2 -2.02375 -0.00004 0.00000 0.00028 0.00028 -2.02348 D3 3.10117 0.00001 0.00000 0.00136 0.00136 3.10253 D4 0.31485 -0.00001 0.00000 0.00086 0.00086 0.31570 D5 -0.62602 0.00008 0.00000 0.00156 0.00156 -0.62447 D6 2.87084 0.00006 0.00000 0.00105 0.00105 2.87189 D7 3.14069 0.00003 0.00000 0.00004 0.00004 3.14073 D8 1.05012 0.00001 0.00000 -0.00051 -0.00051 1.04961 D9 -1.43589 -0.00001 0.00000 -0.00062 -0.00062 -1.43651 D10 1.43331 0.00006 0.00000 0.00143 0.00143 1.43474 D11 -0.65726 0.00005 0.00000 0.00088 0.00088 -0.65638 D12 3.13991 0.00003 0.00000 0.00077 0.00077 3.14069 D13 -1.05171 0.00004 0.00000 0.00053 0.00053 -1.05118 D14 3.14090 0.00002 0.00000 -0.00002 -0.00002 3.14088 D15 0.65489 0.00000 0.00000 -0.00013 -0.00013 0.65476 D16 -0.76315 -0.00004 0.00000 -0.00067 -0.00067 -0.76382 D17 -3.10134 -0.00007 0.00000 -0.00104 -0.00104 -3.10237 D18 0.62550 -0.00002 0.00000 -0.00055 -0.00055 0.62496 D19 2.02306 0.00001 0.00000 -0.00002 -0.00002 2.02304 D20 -0.31513 -0.00002 0.00000 -0.00038 -0.00038 -0.31551 D21 -2.87148 0.00003 0.00000 0.00011 0.00011 -2.87137 D22 3.14095 -0.00002 0.00000 0.00039 0.00039 3.14135 D23 -1.05082 -0.00002 0.00000 0.00010 0.00010 -1.05072 D24 1.43468 0.00000 0.00000 0.00073 0.00073 1.43541 D25 -1.43498 -0.00003 0.00000 -0.00027 -0.00027 -1.43526 D26 0.65643 -0.00003 0.00000 -0.00057 -0.00057 0.65586 D27 -3.14126 -0.00001 0.00000 0.00007 0.00007 -3.14119 D28 1.04968 0.00004 0.00000 0.00105 0.00105 1.05074 D29 3.14109 0.00004 0.00000 0.00076 0.00076 -3.14133 D30 -0.65659 0.00006 0.00000 0.00139 0.00139 -0.65520 D31 0.76255 -0.00004 0.00000 0.00020 0.00020 0.76275 D32 -2.02414 -0.00003 0.00000 -0.00006 -0.00006 -2.02420 D33 -0.62451 0.00000 0.00000 -0.00024 -0.00024 -0.62475 D34 2.87198 0.00002 0.00000 -0.00049 -0.00049 2.87149 D35 3.10329 -0.00008 0.00000 -0.00023 -0.00023 3.10306 D36 0.31660 -0.00006 0.00000 -0.00049 -0.00049 0.31611 D37 -0.76303 -0.00003 0.00000 -0.00020 -0.00020 -0.76323 D38 0.62545 -0.00001 0.00000 -0.00059 -0.00059 0.62486 D39 -3.10220 -0.00002 0.00000 -0.00009 -0.00009 -3.10230 D40 2.02358 -0.00002 0.00000 0.00016 0.00016 2.02374 D41 -2.87112 0.00000 0.00000 -0.00023 -0.00023 -2.87135 D42 -0.31560 -0.00001 0.00000 0.00027 0.00027 -0.31533 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002806 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-1.130554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493568 0.080783 0.488942 2 6 0 1.139439 -0.504100 -0.720662 3 6 0 0.212610 0.107739 -1.555339 4 6 0 -0.212615 -0.108250 1.555105 5 6 0 -1.139612 0.503941 0.720895 6 6 0 -1.493123 -0.080005 -0.488980 7 1 0 2.186318 -0.431686 1.133347 8 1 0 1.321636 -1.556616 -0.848875 9 1 0 -1.322530 1.556232 0.849921 10 1 0 -1.555017 -1.150706 -0.549858 11 1 0 -2.185853 0.432977 -1.132958 12 1 0 1.555687 1.151528 0.549096 13 1 0 -0.071438 -0.383993 -2.469284 14 1 0 0.198819 1.180081 -1.617291 15 1 0 -0.198367 -1.180671 1.615794 16 1 0 0.070437 0.382676 2.469777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389473 0.000000 3 C 2.412605 1.389260 0.000000 4 C 2.020767 2.676539 3.146796 0.000000 5 C 2.677032 2.878941 2.677073 1.389247 0.000000 6 C 3.146825 2.676549 2.020369 2.412215 1.389158 7 H 1.076004 2.130387 3.378688 2.457106 3.479558 8 H 2.121412 1.075837 2.121110 3.198564 3.573208 9 H 3.199636 3.573932 3.200010 2.121249 1.075836 10 H 3.448121 2.776214 2.391481 2.705480 2.127259 11 H 4.036426 3.479319 2.456991 3.378206 2.129888 12 H 1.074232 2.127593 2.705919 2.392904 2.777323 13 H 3.378810 2.130335 1.076001 4.036294 3.479463 14 H 2.705744 2.127246 1.074219 3.448648 2.777711 15 H 2.392427 2.776058 3.447461 1.074231 2.127136 16 H 2.457672 3.479660 4.036999 1.075989 2.130144 6 7 8 9 10 6 C 0.000000 7 H 4.036571 0.000000 8 H 3.198871 2.437692 0.000000 9 H 2.121091 4.042792 4.423500 0.000000 10 H 1.074215 4.165063 2.920498 3.056296 0.000000 11 H 1.075980 4.999965 4.042482 2.436972 1.801669 12 H 3.448118 1.801558 3.056656 2.922057 4.022992 13 H 2.456664 4.251903 2.437504 4.043121 2.544219 14 H 2.392398 3.756854 3.056255 2.922863 3.106111 15 H 2.705168 2.545674 2.919990 3.056296 2.555669 16 H 3.378319 2.631764 4.042253 2.437525 3.756535 11 12 13 14 15 11 H 0.000000 12 H 4.164702 0.000000 13 H 2.631341 3.757124 0.000000 14 H 2.545467 2.556392 1.801460 0.000000 15 H 3.756275 3.107041 4.163973 4.022903 0.000000 16 H 4.251244 2.546786 5.000223 4.166109 1.801554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976753 -1.206676 -0.257196 2 6 0 -1.412279 -0.000564 0.277825 3 6 0 -0.977639 1.205929 -0.256503 4 6 0 0.977494 -1.205726 0.257021 5 6 0 1.412577 0.000465 -0.277595 6 6 0 0.976544 1.206489 0.256391 7 1 0 -1.299809 -2.126488 0.198178 8 1 0 -1.803219 -0.000852 1.280118 9 1 0 1.804510 0.000445 -1.279500 10 1 0 0.821838 1.278611 1.316958 11 1 0 1.299891 2.125935 -0.199458 12 1 0 -0.822608 -1.278303 -1.317895 13 1 0 -1.301066 2.125415 0.199259 14 1 0 -0.824052 1.278088 -1.317234 15 1 0 0.822847 -1.277058 1.317666 16 1 0 1.302003 -2.125308 -0.197748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904462 4.0337386 2.4716398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7580277427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322212 A.U. after 10 cycles Convg = 0.4831D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129871 -0.000152962 -0.000139901 2 6 0.000080644 0.000090691 0.000110305 3 6 0.000001905 0.000034283 0.000046439 4 6 -0.000007966 0.000016128 0.000005697 5 6 0.000064899 0.000051040 0.000040385 6 6 -0.000015921 -0.000007829 -0.000079225 7 1 0.000005660 0.000008208 -0.000025425 8 1 0.000032479 -0.000008273 0.000011563 9 1 -0.000009747 0.000008070 0.000018386 10 1 -0.000060555 -0.000006609 0.000014524 11 1 -0.000022759 -0.000040321 -0.000021936 12 1 -0.000010284 0.000000652 -0.000011936 13 1 0.000039590 -0.000008052 0.000008653 14 1 -0.000005941 0.000021936 0.000002828 15 1 0.000014479 -0.000003346 0.000024418 16 1 0.000023388 -0.000003616 -0.000004775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152962 RMS 0.000049664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243549 RMS 0.000037281 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09064 0.00425 0.01073 0.01636 0.01761 Eigenvalues --- 0.02167 0.02321 0.02614 0.02667 0.03018 Eigenvalues --- 0.04089 0.05170 0.05328 0.06148 0.06291 Eigenvalues --- 0.07695 0.08735 0.09438 0.11207 0.11732 Eigenvalues --- 0.12131 0.12523 0.14696 0.15043 0.15616 Eigenvalues --- 0.16507 0.22448 0.29505 0.36027 0.36032 Eigenvalues --- 0.36045 0.36055 0.36059 0.36064 0.36075 Eigenvalues --- 0.36114 0.36371 0.36396 0.38460 0.42528 Eigenvalues --- 0.45336 0.487041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D22 D42 D40 A10 1 0.23947 0.21845 0.21010 0.19869 -0.18972 D20 D39 D25 A16 D4 1 0.18732 0.18710 0.18593 0.18388 0.17924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03258 0.11548 0.00003 -0.09064 2 R2 -0.65880 0.00252 0.00004 0.00425 3 R3 0.00172 0.00218 0.00000 0.01073 4 R4 0.00143 0.00390 -0.00001 0.01636 5 R5 -0.03255 -0.11101 0.00002 0.01761 6 R6 0.00000 -0.00060 0.00000 0.02167 7 R7 0.65878 -0.04181 -0.00001 0.02321 8 R8 -0.00173 -0.00145 0.00000 0.02614 9 R9 -0.00143 -0.00382 0.00000 0.02667 10 R10 -0.03255 0.10982 0.00000 0.03018 11 R11 -0.00143 0.00392 -0.00002 0.04089 12 R12 -0.00172 0.00067 0.00001 0.05170 13 R13 0.03252 -0.11779 -0.00003 0.05328 14 R14 0.00000 0.00007 -0.00001 0.06148 15 R15 0.00143 -0.00721 0.00004 0.06291 16 R16 0.00173 -0.00232 0.00000 0.07695 17 A1 0.07334 0.14474 0.00005 0.08735 18 A2 -0.00245 -0.09811 0.00001 0.09438 19 A3 -0.01445 -0.05576 -0.00003 0.11207 20 A4 -0.01710 0.00413 -0.00003 0.11732 21 A5 0.00895 0.07595 -0.00002 0.12131 22 A6 -0.01567 -0.01043 -0.00002 0.12523 23 A7 0.00001 -0.00071 0.00003 0.14696 24 A8 0.00844 -0.00395 0.00000 0.15043 25 A9 -0.00846 0.02240 0.00005 0.15616 26 A10 -0.07334 -0.18972 0.00007 0.16507 27 A11 0.00245 0.12367 -0.00011 0.22448 28 A12 0.01446 0.00823 0.00000 0.29505 29 A13 0.01709 0.04078 0.00001 0.36027 30 A14 -0.00896 -0.06954 0.00000 0.36032 31 A15 0.01567 0.00541 0.00001 0.36045 32 A16 -0.07330 0.18388 0.00000 0.36055 33 A17 -0.00896 0.08724 0.00000 0.36059 34 A18 0.01708 -0.03511 0.00000 0.36064 35 A19 0.01445 -0.02143 -0.00001 0.36075 36 A20 0.00248 -0.08686 0.00001 0.36114 37 A21 0.01568 -0.03631 0.00000 0.36371 38 A22 -0.00002 -0.00011 0.00001 0.36396 39 A23 -0.00844 -0.00354 -0.00003 0.38460 40 A24 0.00846 0.01119 0.00008 0.42528 41 A25 0.07330 -0.16104 0.00024 0.45336 42 A26 0.00895 -0.09869 -0.00016 0.48704 43 A27 -0.01706 0.04324 0.000001000.00000 44 A28 -0.01444 0.02357 0.000001000.00000 45 A29 -0.00245 0.10851 0.000001000.00000 46 A30 -0.01568 0.01404 0.000001000.00000 47 D1 0.06171 0.17767 0.000001000.00000 48 D2 0.06342 0.11744 0.000001000.00000 49 D3 0.05394 0.23947 0.000001000.00000 50 D4 0.05564 0.17924 0.000001000.00000 51 D5 -0.01095 -0.06549 0.000001000.00000 52 D6 -0.00925 -0.12572 0.000001000.00000 53 D7 0.00006 0.13359 0.000001000.00000 54 D8 0.03931 0.00531 0.000001000.00000 55 D9 0.08783 0.10764 0.000001000.00000 56 D10 -0.08782 0.13147 0.000001000.00000 57 D11 -0.04856 0.00319 0.000001000.00000 58 D12 -0.00004 0.10552 0.000001000.00000 59 D13 -0.03924 -0.01503 0.000001000.00000 60 D14 0.00001 -0.14331 0.000001000.00000 61 D15 0.04853 -0.04099 0.000001000.00000 62 D16 0.06172 0.10804 0.000001000.00000 63 D17 0.05400 0.13233 0.000001000.00000 64 D18 -0.01089 -0.12127 0.000001000.00000 65 D19 0.06337 0.16303 0.000001000.00000 66 D20 0.05565 0.18732 0.000001000.00000 67 D21 -0.00924 -0.06628 0.000001000.00000 68 D22 -0.00010 0.21845 0.000001000.00000 69 D23 0.03923 0.09511 0.000001000.00000 70 D24 0.08782 0.13428 0.000001000.00000 71 D25 -0.08786 0.18593 0.000001000.00000 72 D26 -0.04853 0.06259 0.000001000.00000 73 D27 0.00006 0.10176 0.000001000.00000 74 D28 -0.03933 0.12162 0.000001000.00000 75 D29 0.00000 -0.00173 0.000001000.00000 76 D30 0.04859 0.03745 0.000001000.00000 77 D31 -0.06170 0.11784 0.000001000.00000 78 D32 -0.06339 0.09192 0.000001000.00000 79 D33 0.01093 -0.14157 0.000001000.00000 80 D34 0.00923 -0.16749 0.000001000.00000 81 D35 -0.05395 0.13515 0.000001000.00000 82 D36 -0.05564 0.10923 0.000001000.00000 83 D37 -0.06171 0.17569 0.000001000.00000 84 D38 0.01089 -0.08544 0.000001000.00000 85 D39 -0.05398 0.18710 0.000001000.00000 86 D40 -0.06337 0.19869 0.000001000.00000 87 D41 0.00923 -0.06245 0.000001000.00000 88 D42 -0.05563 0.21010 0.000001000.00000 RFO step: Lambda0=9.256319197D-09 Lambda=-8.27306123D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085037 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00024 0.00000 -0.00095 -0.00095 2.62477 R2 5.94664 0.00001 0.00000 0.00009 0.00009 5.94673 R3 2.03335 -0.00002 0.00000 -0.00004 -0.00004 2.03332 R4 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 R5 2.62532 -0.00003 0.00000 0.00000 0.00000 2.62532 R6 2.03304 0.00001 0.00000 0.00006 0.00006 2.03309 R7 5.94658 -0.00001 0.00000 0.00015 0.00015 5.94674 R8 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R9 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R10 2.62530 0.00004 0.00000 0.00012 0.00012 2.62541 R11 2.03000 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R13 2.62513 0.00013 0.00000 0.00048 0.00048 2.62560 R14 2.03304 0.00001 0.00000 0.00003 0.00003 2.03306 R15 2.02997 0.00001 0.00000 0.00005 0.00005 2.03003 R16 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 A1 1.00754 0.00008 0.00000 0.00011 0.00011 1.00765 A2 2.07712 -0.00003 0.00000 -0.00105 -0.00105 2.07607 A3 2.07494 -0.00002 0.00000 0.00032 0.00032 2.07526 A4 2.45409 0.00001 0.00000 0.00087 0.00087 2.45496 A5 1.69433 -0.00004 0.00000 -0.00034 -0.00034 1.69398 A6 1.98664 0.00002 0.00000 0.00026 0.00026 1.98690 A7 2.10328 -0.00004 0.00000 0.00035 0.00035 2.10364 A8 2.06281 -0.00001 0.00000 -0.00047 -0.00047 2.06233 A9 2.06263 0.00005 0.00000 -0.00012 -0.00012 2.06251 A10 1.00754 0.00000 0.00000 0.00011 0.00011 1.00765 A11 2.07735 -0.00001 0.00000 -0.00111 -0.00111 2.07624 A12 2.07470 0.00001 0.00000 0.00031 0.00031 2.07501 A13 2.45362 0.00003 0.00000 0.00048 0.00048 2.45410 A14 1.69490 -0.00002 0.00000 -0.00014 -0.00014 1.69477 A15 1.98649 0.00000 0.00000 0.00039 0.00039 1.98688 A16 1.00792 0.00002 0.00000 -0.00054 -0.00054 1.00738 A17 1.69368 0.00003 0.00000 0.00069 0.00069 1.69437 A18 2.45497 -0.00004 0.00000 -0.00054 -0.00054 2.45443 A19 2.07453 0.00002 0.00000 0.00017 0.00017 2.07470 A20 2.07708 -0.00002 0.00000 -0.00031 -0.00031 2.07677 A21 1.98665 -0.00001 0.00000 0.00020 0.00020 1.98685 A22 2.10313 0.00003 0.00000 0.00008 0.00008 2.10322 A23 2.06287 -0.00003 0.00000 -0.00010 -0.00010 2.06278 A24 2.06275 0.00000 0.00000 0.00023 0.00023 2.06298 A25 1.00787 -0.00004 0.00000 -0.00043 -0.00043 1.00744 A26 1.69434 0.00003 0.00000 -0.00002 -0.00002 1.69431 A27 2.45386 0.00003 0.00000 0.00063 0.00063 2.45449 A28 2.07488 0.00000 0.00000 -0.00034 -0.00034 2.07454 A29 2.07680 0.00003 0.00000 0.00048 0.00048 2.07728 A30 1.98688 -0.00004 0.00000 -0.00033 -0.00033 1.98655 D1 0.76335 -0.00001 0.00000 -0.00020 -0.00020 0.76315 D2 -2.02348 -0.00001 0.00000 0.00057 0.00057 -2.02290 D3 3.10253 0.00002 0.00000 0.00122 0.00121 3.10375 D4 0.31570 0.00002 0.00000 0.00199 0.00199 0.31769 D5 -0.62447 -0.00002 0.00000 0.00043 0.00043 -0.62403 D6 2.87189 -0.00002 0.00000 0.00121 0.00121 2.87310 D7 3.14073 0.00002 0.00000 0.00144 0.00144 -3.14101 D8 1.04961 0.00003 0.00000 0.00174 0.00174 1.05135 D9 -1.43651 0.00002 0.00000 0.00145 0.00145 -1.43506 D10 1.43474 -0.00001 0.00000 0.00347 0.00347 1.43821 D11 -0.65638 0.00000 0.00000 0.00376 0.00376 -0.65262 D12 3.14069 -0.00001 0.00000 0.00347 0.00347 -3.13903 D13 -1.05118 0.00001 0.00000 0.00203 0.00203 -1.04915 D14 3.14088 0.00002 0.00000 0.00232 0.00232 -3.13998 D15 0.65476 0.00001 0.00000 0.00203 0.00203 0.65680 D16 -0.76382 0.00005 0.00000 0.00057 0.00057 -0.76325 D17 -3.10237 0.00001 0.00000 -0.00039 -0.00039 -3.10276 D18 0.62496 0.00001 0.00000 0.00024 0.00024 0.62519 D19 2.02304 0.00003 0.00000 -0.00027 -0.00027 2.02277 D20 -0.31551 -0.00001 0.00000 -0.00124 -0.00124 -0.31674 D21 -2.87137 0.00000 0.00000 -0.00061 -0.00061 -2.87197 D22 3.14135 0.00002 0.00000 -0.00049 -0.00049 3.14086 D23 -1.05072 0.00002 0.00000 -0.00061 -0.00061 -1.05133 D24 1.43541 0.00001 0.00000 0.00039 0.00039 1.43580 D25 -1.43526 -0.00001 0.00000 -0.00241 -0.00241 -1.43767 D26 0.65586 -0.00001 0.00000 -0.00253 -0.00253 0.65333 D27 -3.14119 -0.00003 0.00000 -0.00153 -0.00153 3.14046 D28 1.05074 0.00000 0.00000 -0.00092 -0.00092 1.04982 D29 -3.14133 0.00000 0.00000 -0.00104 -0.00104 3.14081 D30 -0.65520 -0.00002 0.00000 -0.00004 -0.00004 -0.65524 D31 0.76275 0.00006 0.00000 0.00106 0.00106 0.76381 D32 -2.02420 0.00003 0.00000 0.00032 0.00032 -2.02387 D33 -0.62475 0.00001 0.00000 0.00062 0.00062 -0.62413 D34 2.87149 -0.00001 0.00000 -0.00012 -0.00012 2.87137 D35 3.10306 0.00002 0.00000 0.00044 0.00044 3.10349 D36 0.31611 -0.00001 0.00000 -0.00030 -0.00030 0.31581 D37 -0.76323 0.00000 0.00000 -0.00064 -0.00064 -0.76387 D38 0.62486 0.00001 0.00000 -0.00071 -0.00071 0.62415 D39 -3.10230 -0.00001 0.00000 -0.00116 -0.00116 -3.10346 D40 2.02374 0.00002 0.00000 0.00003 0.00003 2.02377 D41 -2.87135 0.00003 0.00000 -0.00004 -0.00004 -2.87139 D42 -0.31533 0.00000 0.00000 -0.00049 -0.00049 -0.31582 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003183 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-4.091142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493354 0.080296 0.488938 2 6 0 1.139594 -0.503559 -0.720690 3 6 0 0.212568 0.108199 -1.555208 4 6 0 -0.212702 -0.108179 1.555284 5 6 0 -1.139141 0.504278 0.720547 6 6 0 -1.493361 -0.080307 -0.489101 7 1 0 2.187242 -0.432701 1.131662 8 1 0 1.321751 -1.556100 -0.849001 9 1 0 -1.321471 1.556722 0.849266 10 1 0 -1.555609 -1.151070 -0.549016 11 1 0 -2.186400 0.432013 -1.133285 12 1 0 1.554735 1.151012 0.550378 13 1 0 -0.070020 -0.383931 -2.469368 14 1 0 0.198078 1.180578 -1.616978 15 1 0 -0.198980 -1.180583 1.616516 16 1 0 0.070321 0.383262 2.469685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388968 0.000000 3 C 2.412410 1.389261 0.000000 4 C 2.020704 2.676768 3.146877 0.000000 5 C 2.676459 2.878460 2.676388 1.389308 0.000000 6 C 3.146875 2.676794 2.020473 2.412545 1.389409 7 H 1.075984 2.129271 3.378044 2.458557 3.480197 8 H 2.120689 1.075866 2.121062 3.198689 3.572762 9 H 3.198893 3.573005 3.198905 2.121255 1.075850 10 H 3.448157 2.777204 2.392620 2.705384 2.127301 11 H 4.036818 3.479621 2.457218 3.378712 2.130414 12 H 1.074232 2.127336 2.705986 2.391492 2.775643 13 H 3.378050 2.129637 1.075982 4.036610 3.479582 14 H 2.706149 2.127464 1.074254 3.448605 2.776609 15 H 2.392748 2.777169 3.448211 1.074238 2.127303 16 H 2.457677 3.479697 4.036788 1.075986 2.130007 6 7 8 9 10 6 C 0.000000 7 H 4.037065 0.000000 8 H 3.198804 2.436007 0.000000 9 H 2.121471 4.043343 4.422714 0.000000 10 H 1.074243 4.165293 2.921171 3.056493 0.000000 11 H 1.075987 5.000646 4.042343 2.437946 1.801505 12 H 3.447833 1.801695 3.056305 2.920017 4.022747 13 H 2.457548 4.250298 2.436513 4.042969 2.546218 14 H 2.392259 3.756923 3.056442 2.921109 3.106854 15 H 2.705485 2.547246 2.921029 3.056386 2.555551 16 H 3.378522 2.633906 4.042386 2.437181 3.756379 11 12 13 14 15 11 H 0.000000 12 H 4.165065 0.000000 13 H 2.632479 3.756959 0.000000 14 H 2.545593 2.557112 1.801703 0.000000 15 H 3.756555 3.106204 4.164820 4.023458 0.000000 16 H 4.251654 2.544930 5.000253 4.165675 1.801674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977460 -1.205915 -0.256666 2 6 0 -1.412314 0.000272 0.277421 3 6 0 -0.976679 1.206496 -0.256705 4 6 0 0.976899 -1.206511 0.256878 5 6 0 1.412043 -0.000405 -0.278038 6 6 0 0.977443 1.206033 0.256833 7 1 0 -1.303012 -2.124741 0.198873 8 1 0 -1.803216 0.000255 1.279760 9 1 0 1.803288 -0.000643 -1.280226 10 1 0 0.823639 1.277533 1.317602 11 1 0 1.301409 2.125639 -0.198272 12 1 0 -0.822139 -1.278246 -1.317146 13 1 0 -1.300871 2.125556 0.199326 14 1 0 -0.822422 1.278866 -1.317360 15 1 0 0.822997 -1.278018 1.317627 16 1 0 1.300743 -2.126015 -0.198516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903862 4.0340846 2.4717788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7621274948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321726 A.U. after 10 cycles Convg = 0.3124D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131692 0.000068768 0.000092782 2 6 -0.000102424 -0.000102392 -0.000092200 3 6 -0.000054693 -0.000050652 -0.000006541 4 6 -0.000145811 0.000055657 -0.000079351 5 6 -0.000073719 -0.000114968 0.000043667 6 6 0.000147364 0.000062619 0.000063698 7 1 -0.000068693 0.000050189 0.000139101 8 1 0.000068680 0.000018190 -0.000063816 9 1 -0.000014948 -0.000004667 -0.000010093 10 1 -0.000001841 -0.000000706 -0.000007996 11 1 0.000009392 0.000014976 0.000009150 12 1 0.000080177 -0.000012347 -0.000048217 13 1 -0.000071004 0.000055171 -0.000026659 14 1 0.000025616 -0.000023384 -0.000020753 15 1 0.000017186 0.000006593 0.000012547 16 1 0.000053029 -0.000023048 -0.000005319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147364 RMS 0.000065572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268135 RMS 0.000045928 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08807 0.00652 0.01381 0.01633 0.01740 Eigenvalues --- 0.02228 0.02566 0.02604 0.02825 0.03126 Eigenvalues --- 0.04283 0.05162 0.05406 0.06153 0.06284 Eigenvalues --- 0.07652 0.08745 0.09433 0.11210 0.11762 Eigenvalues --- 0.12139 0.12515 0.14787 0.15046 0.15745 Eigenvalues --- 0.16553 0.22411 0.29551 0.36028 0.36033 Eigenvalues --- 0.36047 0.36055 0.36059 0.36064 0.36077 Eigenvalues --- 0.36117 0.36371 0.36399 0.38461 0.42654 Eigenvalues --- 0.45797 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D22 D42 D40 D20 1 0.22451 0.21494 0.21009 0.20262 0.20026 D25 D39 A10 A16 D37 1 0.19315 0.19020 -0.18804 0.18777 0.18273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 0.13422 -0.00006 -0.08807 2 R2 -0.65879 -0.01431 -0.00004 0.00652 3 R3 0.00172 0.00358 -0.00005 0.01381 4 R4 0.00143 0.00375 0.00000 0.01633 5 R5 -0.03254 -0.10491 -0.00002 0.01740 6 R6 0.00000 -0.00147 -0.00003 0.02228 7 R7 0.65879 -0.04043 0.00003 0.02566 8 R8 -0.00173 -0.00004 0.00001 0.02604 9 R9 -0.00143 -0.00562 -0.00008 0.02825 10 R10 -0.03259 0.10457 -0.00006 0.03126 11 R11 -0.00143 0.00340 -0.00006 0.04283 12 R12 -0.00172 0.00083 0.00004 0.05162 13 R13 0.03259 -0.12553 0.00005 0.05406 14 R14 0.00000 -0.00097 0.00007 0.06153 15 R15 0.00143 -0.00734 0.00001 0.06284 16 R16 0.00173 -0.00311 -0.00002 0.07652 17 A1 0.07329 0.14303 0.00000 0.08745 18 A2 -0.00251 -0.08786 0.00003 0.09433 19 A3 -0.01444 -0.06217 -0.00001 0.11210 20 A4 -0.01700 -0.00187 0.00001 0.11762 21 A5 0.00892 0.08357 -0.00001 0.12139 22 A6 -0.01566 -0.01537 -0.00002 0.12515 23 A7 0.00004 -0.00152 -0.00004 0.14787 24 A8 0.00846 0.00063 0.00000 0.15046 25 A9 -0.00851 0.02095 -0.00006 0.15745 26 A10 -0.07331 -0.18804 -0.00001 0.16553 27 A11 0.00249 0.12825 0.00016 0.22411 28 A12 0.01447 0.01091 -0.00009 0.29551 29 A13 0.01701 0.03743 -0.00001 0.36028 30 A14 -0.00895 -0.06838 0.00001 0.36033 31 A15 0.01566 0.00153 -0.00001 0.36047 32 A16 -0.07333 0.18777 0.00001 0.36055 33 A17 -0.00897 0.07959 0.00000 0.36059 34 A18 0.01707 -0.02553 0.00000 0.36064 35 A19 0.01444 -0.02497 0.00000 0.36077 36 A20 0.00250 -0.08483 -0.00001 0.36117 37 A21 0.01567 -0.03788 0.00000 0.36371 38 A22 -0.00003 -0.01027 0.00001 0.36399 39 A23 -0.00840 0.00198 0.00003 0.38461 40 A24 0.00844 0.01445 -0.00013 0.42654 41 A25 0.07333 -0.15079 -0.00017 0.45797 42 A26 0.00897 -0.10655 0.00025 0.49952 43 A27 -0.01708 0.04485 0.000001000.00000 44 A28 -0.01441 0.01871 0.000001000.00000 45 A29 -0.00253 0.10741 0.000001000.00000 46 A30 -0.01566 0.01742 0.000001000.00000 47 D1 0.06170 0.17394 0.000001000.00000 48 D2 0.06341 0.10685 0.000001000.00000 49 D3 0.05388 0.22451 0.000001000.00000 50 D4 0.05560 0.15742 0.000001000.00000 51 D5 -0.01097 -0.08340 0.000001000.00000 52 D6 -0.00925 -0.15049 0.000001000.00000 53 D7 0.00008 0.12860 0.000001000.00000 54 D8 0.03934 0.00316 0.000001000.00000 55 D9 0.08788 0.11168 0.000001000.00000 56 D10 -0.08784 0.10847 0.000001000.00000 57 D11 -0.04858 -0.01697 0.000001000.00000 58 D12 -0.00004 0.09155 0.000001000.00000 59 D13 -0.03924 -0.03248 0.000001000.00000 60 D14 0.00002 -0.15792 0.000001000.00000 61 D15 0.04856 -0.04941 0.000001000.00000 62 D16 0.06171 0.10793 0.000001000.00000 63 D17 0.05394 0.13720 0.000001000.00000 64 D18 -0.01091 -0.12079 0.000001000.00000 65 D19 0.06337 0.17098 0.000001000.00000 66 D20 0.05560 0.20026 0.000001000.00000 67 D21 -0.00925 -0.05773 0.000001000.00000 68 D22 -0.00004 0.21494 0.000001000.00000 69 D23 0.03926 0.09156 0.000001000.00000 70 D24 0.08783 0.12761 0.000001000.00000 71 D25 -0.08783 0.19315 0.000001000.00000 72 D26 -0.04854 0.06976 0.000001000.00000 73 D27 0.00004 0.10582 0.000001000.00000 74 D28 -0.03929 0.11595 0.000001000.00000 75 D29 0.00000 -0.00744 0.000001000.00000 76 D30 0.04858 0.02861 0.000001000.00000 77 D31 -0.06173 0.10328 0.000001000.00000 78 D32 -0.06343 0.08092 0.000001000.00000 79 D33 0.01093 -0.15102 0.000001000.00000 80 D34 0.00924 -0.17338 0.000001000.00000 81 D35 -0.05393 0.13191 0.000001000.00000 82 D36 -0.05563 0.10954 0.000001000.00000 83 D37 -0.06175 0.18273 0.000001000.00000 84 D38 0.01087 -0.07853 0.000001000.00000 85 D39 -0.05402 0.19020 0.000001000.00000 86 D40 -0.06338 0.20262 0.000001000.00000 87 D41 0.00923 -0.05864 0.000001000.00000 88 D42 -0.05565 0.21009 0.000001000.00000 RFO step: Lambda0=4.007057211D-08 Lambda=-1.49744694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067511 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62477 0.00027 0.00000 0.00048 0.00048 2.62525 R2 5.94673 -0.00002 0.00000 -0.00033 -0.00033 5.94640 R3 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R4 2.03000 -0.00001 0.00000 0.00000 0.00000 2.03000 R5 2.62532 0.00012 0.00000 0.00002 0.00002 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 5.94674 0.00000 0.00000 -0.00044 -0.00044 5.94630 R8 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R9 2.03005 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R10 2.62541 -0.00009 0.00000 -0.00005 -0.00005 2.62536 R11 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62560 -0.00010 0.00000 -0.00018 -0.00018 2.62542 R14 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R15 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03000 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00765 -0.00009 0.00000 0.00015 0.00015 1.00780 A2 2.07607 0.00009 0.00000 0.00100 0.00101 2.07707 A3 2.07526 -0.00003 0.00000 -0.00051 -0.00051 2.07475 A4 2.45496 -0.00001 0.00000 -0.00061 -0.00061 2.45434 A5 1.69398 0.00004 0.00000 0.00023 0.00023 1.69421 A6 1.98690 -0.00004 0.00000 -0.00030 -0.00030 1.98660 A7 2.10364 0.00000 0.00000 -0.00040 -0.00040 2.10323 A8 2.06233 0.00003 0.00000 0.00042 0.00042 2.06276 A9 2.06251 -0.00002 0.00000 0.00028 0.00028 2.06279 A10 1.00765 0.00003 0.00000 0.00000 0.00000 1.00765 A11 2.07624 0.00001 0.00000 0.00074 0.00074 2.07698 A12 2.07501 -0.00001 0.00000 -0.00017 -0.00017 2.07484 A13 2.45410 -0.00001 0.00000 -0.00011 -0.00011 2.45399 A14 1.69477 0.00001 0.00000 0.00000 0.00000 1.69477 A15 1.98688 -0.00001 0.00000 -0.00036 -0.00036 1.98652 A16 1.00738 -0.00004 0.00000 0.00052 0.00052 1.00790 A17 1.69437 -0.00001 0.00000 -0.00045 -0.00045 1.69392 A18 2.45443 0.00002 0.00000 0.00032 0.00032 2.45475 A19 2.07470 -0.00001 0.00000 -0.00011 -0.00011 2.07459 A20 2.07677 0.00004 0.00000 0.00042 0.00042 2.07719 A21 1.98685 -0.00002 0.00000 -0.00033 -0.00033 1.98652 A22 2.10322 -0.00007 0.00000 -0.00013 -0.00013 2.10309 A23 2.06278 0.00005 0.00000 0.00010 0.00010 2.06288 A24 2.06298 0.00001 0.00000 -0.00008 -0.00008 2.06289 A25 1.00744 0.00006 0.00000 0.00028 0.00028 1.00772 A26 1.69431 -0.00001 0.00000 0.00011 0.00011 1.69443 A27 2.45449 -0.00002 0.00000 -0.00024 -0.00024 2.45425 A28 2.07454 -0.00001 0.00000 0.00013 0.00013 2.07467 A29 2.07728 -0.00003 0.00000 -0.00028 -0.00028 2.07700 A30 1.98655 0.00002 0.00000 0.00008 0.00008 1.98664 D1 0.76315 0.00000 0.00000 -0.00005 -0.00005 0.76310 D2 -2.02290 -0.00002 0.00000 -0.00104 -0.00104 -2.02394 D3 3.10375 -0.00005 0.00000 -0.00111 -0.00111 3.10264 D4 0.31769 -0.00008 0.00000 -0.00209 -0.00209 0.31560 D5 -0.62403 -0.00002 0.00000 -0.00084 -0.00084 -0.62488 D6 2.87310 -0.00005 0.00000 -0.00183 -0.00183 2.87127 D7 -3.14101 0.00000 0.00000 -0.00087 -0.00087 3.14131 D8 1.05135 0.00001 0.00000 -0.00088 -0.00088 1.05046 D9 -1.43506 0.00004 0.00000 -0.00090 -0.00090 -1.43596 D10 1.43821 -0.00005 0.00000 -0.00299 -0.00299 1.43522 D11 -0.65262 -0.00004 0.00000 -0.00300 -0.00300 -0.65563 D12 -3.13903 -0.00002 0.00000 -0.00302 -0.00302 3.14114 D13 -1.04915 -0.00005 0.00000 -0.00166 -0.00166 -1.05081 D14 -3.13998 -0.00003 0.00000 -0.00168 -0.00168 3.14153 D15 0.65680 -0.00001 0.00000 -0.00169 -0.00169 0.65510 D16 -0.76325 -0.00004 0.00000 -0.00007 -0.00007 -0.76332 D17 -3.10276 -0.00003 0.00000 0.00031 0.00031 -3.10245 D18 0.62519 0.00000 0.00000 0.00006 0.00006 0.62525 D19 2.02277 -0.00001 0.00000 0.00095 0.00095 2.02372 D20 -0.31674 0.00000 0.00000 0.00133 0.00133 -0.31541 D21 -2.87197 0.00003 0.00000 0.00108 0.00108 -2.87090 D22 3.14086 -0.00002 0.00000 0.00040 0.00040 3.14127 D23 -1.05133 -0.00001 0.00000 0.00045 0.00045 -1.05088 D24 1.43580 -0.00004 0.00000 -0.00073 -0.00073 1.43507 D25 -1.43767 0.00004 0.00000 0.00166 0.00166 -1.43600 D26 0.65333 0.00005 0.00000 0.00171 0.00171 0.65504 D27 3.14046 0.00002 0.00000 0.00053 0.00053 3.14099 D28 1.04982 0.00001 0.00000 0.00061 0.00061 1.05043 D29 3.14081 0.00002 0.00000 0.00066 0.00066 3.14147 D30 -0.65524 -0.00001 0.00000 -0.00052 -0.00052 -0.65577 D31 0.76381 -0.00005 0.00000 -0.00079 -0.00079 0.76302 D32 -2.02387 -0.00002 0.00000 -0.00043 -0.00043 -2.02430 D33 -0.62413 -0.00002 0.00000 -0.00061 -0.00061 -0.62474 D34 2.87137 0.00001 0.00000 -0.00025 -0.00025 2.87112 D35 3.10349 -0.00005 0.00000 -0.00047 -0.00047 3.10302 D36 0.31581 -0.00002 0.00000 -0.00011 -0.00011 0.31570 D37 -0.76387 -0.00001 0.00000 0.00066 0.00066 -0.76322 D38 0.62415 0.00003 0.00000 0.00091 0.00091 0.62506 D39 -3.10346 0.00000 0.00000 0.00081 0.00081 -3.10265 D40 2.02377 -0.00003 0.00000 0.00033 0.00033 2.02410 D41 -2.87139 0.00001 0.00000 0.00058 0.00058 -2.87080 D42 -0.31582 -0.00002 0.00000 0.00048 0.00048 -0.31533 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-7.286714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493262 0.080445 0.488971 2 6 0 1.139578 -0.504037 -0.720670 3 6 0 0.212653 0.107833 -1.555238 4 6 0 -0.212547 -0.108121 1.555060 5 6 0 -1.139501 0.504157 0.720808 6 6 0 -1.493282 -0.080042 -0.489046 7 1 0 2.186160 -0.431993 1.133217 8 1 0 1.322361 -1.556421 -0.849244 9 1 0 -1.322410 1.556452 0.849883 10 1 0 -1.555548 -1.150768 -0.549418 11 1 0 -2.186194 0.432646 -1.133078 12 1 0 1.555328 1.151189 0.549207 13 1 0 -0.070819 -0.383906 -2.469348 14 1 0 0.198603 1.180202 -1.617086 15 1 0 -0.198503 -1.180539 1.615990 16 1 0 0.070821 0.382833 2.469622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389224 0.000000 3 C 2.412364 1.389272 0.000000 4 C 2.020368 2.676554 3.146646 0.000000 5 C 2.676700 2.878978 2.676896 1.389282 0.000000 6 C 3.146700 2.676821 2.020464 2.412351 1.389314 7 H 1.075989 2.130123 3.378451 2.456958 3.479437 8 H 2.121169 1.075850 2.121231 3.199093 3.573767 9 H 3.199510 3.574022 3.199925 2.121291 1.075844 10 H 3.448098 2.776921 2.392130 2.705474 2.127285 11 H 4.036519 3.479685 2.457272 3.378431 2.130157 12 H 1.074232 2.127254 2.705560 2.392276 2.776725 13 H 3.378406 2.130109 1.075994 4.036336 3.479631 14 H 2.705751 2.127359 1.074243 3.448381 2.777284 15 H 2.392138 2.776346 3.447555 1.074239 2.127212 16 H 2.457184 3.479475 4.036736 1.075991 2.130247 6 7 8 9 10 6 C 0.000000 7 H 4.036571 0.000000 8 H 3.199576 2.437342 0.000000 9 H 2.121330 4.042803 4.424006 0.000000 10 H 1.074232 4.165126 2.921783 3.056376 0.000000 11 H 1.075989 5.000117 4.043131 2.437457 1.801547 12 H 3.447887 1.801523 3.056320 2.921646 4.022876 13 H 2.457099 4.251440 2.437310 4.043361 2.545316 14 H 2.392314 3.756824 3.056390 2.922496 3.106506 15 H 2.705314 2.545586 2.920907 3.056339 2.555670 16 H 3.378519 2.631460 4.042516 2.437628 3.756542 11 12 13 14 15 11 H 0.000000 12 H 4.164777 0.000000 13 H 2.631955 3.756667 0.000000 14 H 2.545655 2.556242 1.801492 0.000000 15 H 3.756415 3.106591 4.164243 4.022882 0.000000 16 H 4.251593 2.546001 5.000138 4.165731 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977240 -1.205960 -0.256952 2 6 0 -1.412421 0.000184 0.277630 3 6 0 -0.976872 1.206404 -0.256606 4 6 0 0.976686 -1.206331 0.256917 5 6 0 1.412491 -0.000357 -0.277693 6 6 0 0.977325 1.206021 0.256607 7 1 0 -1.301087 -2.125546 0.198281 8 1 0 -1.804108 0.000073 1.279645 9 1 0 1.804531 -0.000606 -1.279564 10 1 0 0.823140 1.277948 1.317281 11 1 0 1.301336 2.125436 -0.198854 12 1 0 -0.822956 -1.277666 -1.317626 13 1 0 -1.300362 2.125893 0.199087 14 1 0 -0.822873 1.278576 -1.317301 15 1 0 0.822201 -1.277721 1.317590 16 1 0 1.300370 -2.126157 -0.197952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906904 4.0338415 2.4717021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609472517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322449 A.U. after 9 cycles Convg = 0.5445D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002801 0.000009567 0.000029772 2 6 -0.000006477 -0.000018248 -0.000038394 3 6 -0.000000734 -0.000002604 0.000000057 4 6 -0.000021682 -0.000006388 -0.000014665 5 6 -0.000009830 -0.000021854 -0.000016855 6 6 0.000025632 0.000026097 0.000051469 7 1 0.000008215 0.000006589 -0.000002420 8 1 0.000000541 -0.000001697 -0.000004655 9 1 0.000004105 0.000003447 -0.000005085 10 1 -0.000011180 -0.000002689 -0.000006338 11 1 0.000000542 -0.000009323 -0.000008661 12 1 0.000006536 0.000004722 0.000005287 13 1 0.000001245 0.000007644 -0.000004463 14 1 0.000001159 -0.000002140 0.000007867 15 1 0.000002571 -0.000001305 0.000013975 16 1 0.000002158 0.000008184 -0.000006892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051469 RMS 0.000014074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041593 RMS 0.000007923 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08965 0.00455 0.01527 0.01589 0.01802 Eigenvalues --- 0.02217 0.02584 0.02632 0.02794 0.03140 Eigenvalues --- 0.04211 0.05093 0.05399 0.06265 0.06283 Eigenvalues --- 0.07581 0.08502 0.09519 0.11179 0.11672 Eigenvalues --- 0.12107 0.12474 0.14815 0.15045 0.15817 Eigenvalues --- 0.16461 0.22989 0.29778 0.36029 0.36033 Eigenvalues --- 0.36043 0.36054 0.36058 0.36064 0.36078 Eigenvalues --- 0.36116 0.36370 0.36400 0.38471 0.42629 Eigenvalues --- 0.46487 0.503921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D22 D42 D40 D20 1 0.22801 0.21416 0.20981 0.20288 0.20261 D39 A10 A16 D25 D37 1 0.18916 -0.18865 0.18803 0.18765 0.18222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 0.13258 0.00001 -0.08965 2 R2 -0.65879 -0.01756 0.00001 0.00455 3 R3 0.00172 0.00331 0.00000 0.01527 4 R4 0.00143 0.00479 0.00000 0.01589 5 R5 -0.03254 -0.10780 0.00000 0.01802 6 R6 0.00000 -0.00158 0.00000 0.02217 7 R7 0.65879 -0.03225 0.00000 0.02584 8 R8 -0.00173 -0.00041 0.00000 0.02632 9 R9 -0.00143 -0.00551 0.00000 0.02794 10 R10 -0.03256 0.10588 0.00000 0.03140 11 R11 -0.00143 0.00384 0.00000 0.04211 12 R12 -0.00172 0.00064 0.00001 0.05093 13 R13 0.03254 -0.12692 0.00000 0.05399 14 R14 0.00000 -0.00079 0.00001 0.06265 15 R15 0.00143 -0.00726 0.00000 0.06283 16 R16 0.00173 -0.00292 -0.00001 0.07581 17 A1 0.07333 0.14659 0.00002 0.08502 18 A2 -0.00245 -0.08923 0.00000 0.09519 19 A3 -0.01447 -0.06127 -0.00001 0.11179 20 A4 -0.01708 0.00160 -0.00002 0.11672 21 A5 0.00895 0.08099 0.00001 0.12107 22 A6 -0.01568 -0.01638 -0.00001 0.12474 23 A7 0.00002 -0.00164 0.00001 0.14815 24 A8 0.00843 0.00166 0.00000 0.15045 25 A9 -0.00846 0.02130 0.00000 0.15817 26 A10 -0.07333 -0.18865 -0.00002 0.16461 27 A11 0.00248 0.12665 0.00001 0.22989 28 A12 0.01446 0.00947 -0.00001 0.29778 29 A13 0.01706 0.04069 -0.00001 0.36029 30 A14 -0.00895 -0.07046 0.00000 0.36033 31 A15 0.01567 0.00302 0.00000 0.36043 32 A16 -0.07331 0.18803 0.00000 0.36054 33 A17 -0.00896 0.08213 0.00000 0.36058 34 A18 0.01709 -0.02727 0.00000 0.36064 35 A19 0.01446 -0.02292 0.00000 0.36078 36 A20 0.00247 -0.08760 0.00000 0.36116 37 A21 0.01568 -0.03775 0.00000 0.36370 38 A22 -0.00002 -0.00595 0.00001 0.36400 39 A23 -0.00842 -0.00018 0.00000 0.38471 40 A24 0.00845 0.01269 -0.00001 0.42629 41 A25 0.07331 -0.15189 -0.00005 0.46487 42 A26 0.00896 -0.10411 0.00003 0.50392 43 A27 -0.01706 0.04541 0.000001000.00000 44 A28 -0.01445 0.02090 0.000001000.00000 45 A29 -0.00249 0.10732 0.000001000.00000 46 A30 -0.01567 0.01497 0.000001000.00000 47 D1 0.06168 0.17201 0.000001000.00000 48 D2 0.06339 0.10070 0.000001000.00000 49 D3 0.05394 0.22801 0.000001000.00000 50 D4 0.05564 0.15670 0.000001000.00000 51 D5 -0.01095 -0.08325 0.000001000.00000 52 D6 -0.00925 -0.15456 0.000001000.00000 53 D7 0.00006 0.12485 0.000001000.00000 54 D8 0.03931 -0.00175 0.000001000.00000 55 D9 0.08785 0.10629 0.000001000.00000 56 D10 -0.08783 0.10473 0.000001000.00000 57 D11 -0.04857 -0.02187 0.000001000.00000 58 D12 -0.00004 0.08617 0.000001000.00000 59 D13 -0.03925 -0.03404 0.000001000.00000 60 D14 0.00001 -0.16064 0.000001000.00000 61 D15 0.04855 -0.05260 0.000001000.00000 62 D16 0.06172 0.11007 0.000001000.00000 63 D17 0.05399 0.13519 0.000001000.00000 64 D18 -0.01089 -0.12074 0.000001000.00000 65 D19 0.06337 0.17749 0.000001000.00000 66 D20 0.05564 0.20261 0.000001000.00000 67 D21 -0.00924 -0.05332 0.000001000.00000 68 D22 -0.00007 0.21416 0.000001000.00000 69 D23 0.03924 0.09153 0.000001000.00000 70 D24 0.08783 0.13025 0.000001000.00000 71 D25 -0.08785 0.18765 0.000001000.00000 72 D26 -0.04854 0.06503 0.000001000.00000 73 D27 0.00005 0.10374 0.000001000.00000 74 D28 -0.03931 0.11542 0.000001000.00000 75 D29 0.00000 -0.00720 0.000001000.00000 76 D30 0.04859 0.03152 0.000001000.00000 77 D31 -0.06169 0.10175 0.000001000.00000 78 D32 -0.06339 0.07854 0.000001000.00000 79 D33 0.01094 -0.15460 0.000001000.00000 80 D34 0.00924 -0.17780 0.000001000.00000 81 D35 -0.05395 0.12940 0.000001000.00000 82 D36 -0.05565 0.10619 0.000001000.00000 83 D37 -0.06172 0.18222 0.000001000.00000 84 D38 0.01088 -0.07804 0.000001000.00000 85 D39 -0.05399 0.18916 0.000001000.00000 86 D40 -0.06337 0.20288 0.000001000.00000 87 D41 0.00924 -0.05739 0.000001000.00000 88 D42 -0.05564 0.20981 0.000001000.00000 RFO step: Lambda0=2.945173133D-10 Lambda=-3.86077007D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018802 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00004 0.00000 0.00013 0.00013 2.62538 R2 5.94640 0.00000 0.00000 -0.00008 -0.00008 5.94633 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.62534 0.00000 0.00000 0.00004 0.00004 2.62539 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R7 5.94630 0.00000 0.00000 -0.00004 -0.00004 5.94626 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R9 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.62536 -0.00002 0.00000 -0.00006 -0.00006 2.62530 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62542 -0.00004 0.00000 -0.00010 -0.00010 2.62532 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 A1 1.00780 0.00000 0.00000 0.00000 0.00000 1.00780 A2 2.07707 0.00000 0.00000 -0.00006 -0.00006 2.07702 A3 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A4 2.45434 0.00001 0.00000 0.00009 0.00009 2.45443 A5 1.69421 0.00000 0.00000 0.00008 0.00008 1.69429 A6 1.98660 -0.00001 0.00000 -0.00006 -0.00006 1.98653 A7 2.10323 -0.00001 0.00000 0.00004 0.00004 2.10327 A8 2.06276 0.00001 0.00000 0.00001 0.00001 2.06277 A9 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06276 A10 1.00765 0.00001 0.00000 0.00012 0.00012 1.00777 A11 2.07698 0.00000 0.00000 -0.00006 -0.00006 2.07692 A12 2.07484 0.00000 0.00000 0.00006 0.00006 2.07490 A13 2.45399 0.00000 0.00000 0.00010 0.00010 2.45410 A14 1.69477 -0.00001 0.00000 -0.00012 -0.00012 1.69465 A15 1.98652 0.00000 0.00000 -0.00002 -0.00002 1.98650 A16 1.00790 0.00000 0.00000 -0.00006 -0.00006 1.00783 A17 1.69392 0.00001 0.00000 0.00016 0.00016 1.69408 A18 2.45475 -0.00001 0.00000 -0.00017 -0.00017 2.45458 A19 2.07459 0.00001 0.00000 0.00004 0.00004 2.07463 A20 2.07719 0.00000 0.00000 0.00001 0.00001 2.07720 A21 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A22 2.10309 0.00000 0.00000 -0.00013 -0.00013 2.10296 A23 2.06288 0.00000 0.00000 0.00005 0.00005 2.06293 A24 2.06289 0.00000 0.00000 0.00004 0.00004 2.06294 A25 1.00772 0.00000 0.00000 0.00007 0.00007 1.00779 A26 1.69443 0.00001 0.00000 0.00004 0.00004 1.69447 A27 2.45425 -0.00001 0.00000 0.00001 0.00001 2.45426 A28 2.07467 0.00001 0.00000 -0.00005 -0.00005 2.07462 A29 2.07700 0.00000 0.00000 0.00010 0.00010 2.07710 A30 1.98664 -0.00001 0.00000 -0.00010 -0.00010 1.98653 D1 0.76310 0.00000 0.00000 -0.00011 -0.00011 0.76299 D2 -2.02394 0.00000 0.00000 -0.00017 -0.00017 -2.02411 D3 3.10264 0.00001 0.00000 0.00002 0.00002 3.10266 D4 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31555 D5 -0.62488 0.00000 0.00000 -0.00021 -0.00021 -0.62508 D6 2.87127 -0.00001 0.00000 -0.00027 -0.00027 2.87099 D7 3.14131 0.00000 0.00000 0.00030 0.00030 -3.14158 D8 1.05046 0.00000 0.00000 0.00040 0.00040 1.05086 D9 -1.43596 0.00001 0.00000 0.00054 0.00054 -1.43542 D10 1.43522 0.00000 0.00000 0.00044 0.00044 1.43566 D11 -0.65563 0.00000 0.00000 0.00054 0.00054 -0.65508 D12 3.14114 0.00000 0.00000 0.00068 0.00068 -3.14137 D13 -1.05081 0.00000 0.00000 0.00025 0.00025 -1.05056 D14 3.14153 0.00000 0.00000 0.00036 0.00036 -3.14130 D15 0.65510 0.00001 0.00000 0.00049 0.00049 0.65560 D16 -0.76332 0.00000 0.00000 0.00013 0.00013 -0.76318 D17 -3.10245 -0.00001 0.00000 -0.00003 -0.00003 -3.10248 D18 0.62525 0.00000 0.00000 0.00001 0.00001 0.62526 D19 2.02372 0.00000 0.00000 0.00020 0.00020 2.02393 D20 -0.31541 -0.00001 0.00000 0.00004 0.00004 -0.31537 D21 -2.87090 0.00000 0.00000 0.00008 0.00008 -2.87082 D22 3.14127 0.00000 0.00000 -0.00013 -0.00013 3.14114 D23 -1.05088 0.00000 0.00000 -0.00017 -0.00017 -1.05105 D24 1.43507 0.00000 0.00000 -0.00015 -0.00015 1.43492 D25 -1.43600 0.00000 0.00000 -0.00014 -0.00014 -1.43614 D26 0.65504 0.00000 0.00000 -0.00018 -0.00018 0.65486 D27 3.14099 0.00000 0.00000 -0.00016 -0.00016 3.14083 D28 1.05043 0.00000 0.00000 -0.00026 -0.00026 1.05017 D29 3.14147 0.00000 0.00000 -0.00030 -0.00030 3.14117 D30 -0.65577 0.00000 0.00000 -0.00027 -0.00027 -0.65604 D31 0.76302 0.00000 0.00000 0.00007 0.00007 0.76309 D32 -2.02430 0.00001 0.00000 0.00019 0.00019 -2.02411 D33 -0.62474 -0.00001 0.00000 -0.00008 -0.00008 -0.62482 D34 2.87112 0.00000 0.00000 0.00004 0.00004 2.87116 D35 3.10302 -0.00001 0.00000 -0.00014 -0.00014 3.10289 D36 0.31570 0.00000 0.00000 -0.00002 -0.00002 0.31568 D37 -0.76322 -0.00001 0.00000 -0.00005 -0.00005 -0.76327 D38 0.62506 0.00000 0.00000 0.00008 0.00008 0.62515 D39 -3.10265 0.00000 0.00000 -0.00005 -0.00005 -3.10270 D40 2.02410 -0.00001 0.00000 -0.00017 -0.00017 2.02393 D41 -2.87080 0.00000 0.00000 -0.00003 -0.00003 -2.87084 D42 -0.31533 0.00000 0.00000 -0.00016 -0.00016 -0.31550 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.915655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 5.936 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5528 5.936 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7428 29.359 111.34 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0076 121.8664 109.982 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8746 121.8244 109.9661 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6235 145.9757 108.3456 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0711 95.2411 109.4034 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8236 116.3089 107.7175 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5064 124.8156 124.8101 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1872 119.6725 115.5049 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.189 115.5041 119.677 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7339 111.3557 29.3748 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.002 109.9784 121.8691 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8795 109.9681 121.823 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6035 108.3382 145.969 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1029 109.4 95.2377 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8194 107.7133 116.3077 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7482 111.34 29.359 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0544 109.4034 95.2411 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6468 108.3456 145.9757 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8652 109.9661 121.8244 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0142 109.982 121.8664 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8194 107.7175 116.3089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4981 124.8101 124.8156 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1941 115.5049 119.6725 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1951 119.677 115.5041 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7382 29.3748 111.3557 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0835 95.2377 109.4 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6179 145.969 108.3382 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8699 121.823 109.9681 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0033 121.8691 109.9784 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.826 116.3077 107.7133 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7225 26.8173 114.6383 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9634 -152.1174 -64.322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7683 179.1174 -125.2543 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0824 0.1827 55.7854 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8028 -1.0562 -6.789 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5114 -179.991 174.2507 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0164 179.9354 -179.999 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1871 23.498 58.2357 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2745 -135.0918 -58.9291 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2319 135.0623 58.9315 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5646 -21.3751 -62.8338 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0262 -179.9649 -179.9986 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2071 -23.5744 -58.2444 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0036 179.9882 179.9904 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5347 21.3984 62.8256 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7348 -114.6716 -26.8669 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7573 125.2225 -179.1083 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8241 6.7632 1.0706 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9507 64.3029 152.0531 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0718 -55.803 -0.1883 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4904 -174.2622 179.9905 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9813 -179.999 179.9354 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2109 -58.2444 -23.5744 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2236 58.9315 135.0623 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.277 -58.9291 -135.0918 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5308 62.8256 21.3984 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9653 -179.9986 -179.9649 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1851 58.2357 23.498 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9929 179.9904 179.9882 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5726 -62.8338 -21.3751 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7178 114.6383 26.8173 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.984 -64.322 -152.1174 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7952 -6.789 -1.0562 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.503 174.2507 -179.991 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7901 -125.2543 179.1174 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0883 55.7854 0.1827 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.729 -26.8669 -114.6716 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8135 1.0706 6.7632 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7689 -179.1083 125.2225 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9726 152.0531 64.3029 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4849 179.9905 -174.2622 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0673 -0.1883 -55.803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493262 0.080445 0.488971 2 6 0 1.139578 -0.504037 -0.720670 3 6 0 0.212653 0.107833 -1.555238 4 6 0 -0.212547 -0.108121 1.555060 5 6 0 -1.139501 0.504157 0.720808 6 6 0 -1.493282 -0.080042 -0.489046 7 1 0 2.186160 -0.431993 1.133217 8 1 0 1.322361 -1.556421 -0.849244 9 1 0 -1.322410 1.556452 0.849883 10 1 0 -1.555548 -1.150768 -0.549418 11 1 0 -2.186194 0.432646 -1.133078 12 1 0 1.555328 1.151189 0.549207 13 1 0 -0.070819 -0.383906 -2.469348 14 1 0 0.198603 1.180202 -1.617086 15 1 0 -0.198503 -1.180539 1.615990 16 1 0 0.070821 0.382833 2.469622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389224 0.000000 3 C 2.412364 1.389272 0.000000 4 C 2.020368 2.676554 3.146646 0.000000 5 C 2.676700 2.878978 2.676896 1.389282 0.000000 6 C 3.146700 2.676821 2.020464 2.412351 1.389314 7 H 1.075989 2.130123 3.378451 2.456958 3.479437 8 H 2.121169 1.075850 2.121231 3.199093 3.573767 9 H 3.199510 3.574022 3.199925 2.121291 1.075844 10 H 3.448098 2.776921 2.392130 2.705474 2.127285 11 H 4.036519 3.479685 2.457272 3.378431 2.130157 12 H 1.074232 2.127254 2.705560 2.392276 2.776725 13 H 3.378406 2.130109 1.075994 4.036336 3.479631 14 H 2.705751 2.127359 1.074243 3.448381 2.777284 15 H 2.392138 2.776346 3.447555 1.074239 2.127212 16 H 2.457184 3.479475 4.036736 1.075991 2.130247 6 7 8 9 10 6 C 0.000000 7 H 4.036571 0.000000 8 H 3.199576 2.437342 0.000000 9 H 2.121330 4.042803 4.424006 0.000000 10 H 1.074232 4.165126 2.921783 3.056376 0.000000 11 H 1.075989 5.000117 4.043131 2.437457 1.801547 12 H 3.447887 1.801523 3.056320 2.921646 4.022876 13 H 2.457099 4.251440 2.437310 4.043361 2.545316 14 H 2.392314 3.756824 3.056390 2.922496 3.106506 15 H 2.705314 2.545586 2.920907 3.056339 2.555670 16 H 3.378519 2.631460 4.042516 2.437628 3.756542 11 12 13 14 15 11 H 0.000000 12 H 4.164777 0.000000 13 H 2.631955 3.756667 0.000000 14 H 2.545655 2.556242 1.801492 0.000000 15 H 3.756415 3.106591 4.164243 4.022882 0.000000 16 H 4.251593 2.546001 5.000138 4.165731 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977240 -1.205960 -0.256952 2 6 0 -1.412421 0.000184 0.277630 3 6 0 -0.976872 1.206404 -0.256606 4 6 0 0.976686 -1.206331 0.256917 5 6 0 1.412491 -0.000357 -0.277693 6 6 0 0.977325 1.206021 0.256607 7 1 0 -1.301087 -2.125546 0.198281 8 1 0 -1.804108 0.000073 1.279645 9 1 0 1.804531 -0.000606 -1.279564 10 1 0 0.823140 1.277948 1.317281 11 1 0 1.301336 2.125436 -0.198854 12 1 0 -0.822956 -1.277666 -1.317626 13 1 0 -1.300362 2.125893 0.199087 14 1 0 -0.822873 1.278576 -1.317301 15 1 0 0.822201 -1.277721 1.317590 16 1 0 1.300370 -2.126157 -0.197952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906904 4.0338415 2.4717021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12132 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48857 1.61266 1.62741 1.67688 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00061 2.28241 2.30815 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373204 0.438428 -0.112846 0.093311 -0.055817 -0.018446 2 C 0.438428 5.303790 0.438471 -0.055848 -0.052665 -0.055807 3 C -0.112846 0.438471 5.373101 -0.018449 -0.055785 0.093308 4 C 0.093311 -0.055848 -0.018449 5.373216 0.438431 -0.112851 5 C -0.055817 -0.052665 -0.055785 0.438431 5.303768 0.438461 6 C -0.018446 -0.055807 0.093308 -0.112851 0.438461 5.373112 7 H 0.387646 -0.044485 0.003385 -0.010558 0.001084 0.000187 8 H -0.042391 0.407696 -0.042379 0.000216 0.000010 0.000218 9 H 0.000215 0.000010 0.000218 -0.042371 0.407684 -0.042363 10 H 0.000460 -0.006389 -0.021012 0.000555 -0.049736 0.397090 11 H 0.000187 0.001083 -0.010542 0.003386 -0.044486 0.387646 12 H 0.397085 -0.049731 0.000556 -0.021001 -0.006389 0.000461 13 H 0.003386 -0.044494 0.387642 0.000187 0.001084 -0.010551 14 H 0.000554 -0.049718 0.397080 0.000460 -0.006382 -0.020996 15 H -0.021016 -0.006396 0.000461 0.397089 -0.049748 0.000556 16 H -0.010548 0.001084 0.000187 0.387644 -0.044465 0.003384 7 8 9 10 11 12 1 C 0.387646 -0.042391 0.000215 0.000460 0.000187 0.397085 2 C -0.044485 0.407696 0.000010 -0.006389 0.001083 -0.049731 3 C 0.003385 -0.042379 0.000218 -0.021012 -0.010542 0.000556 4 C -0.010558 0.000216 -0.042371 0.000555 0.003386 -0.021001 5 C 0.001084 0.000010 0.407684 -0.049736 -0.044486 -0.006389 6 C 0.000187 0.000218 -0.042363 0.397090 0.387646 0.000461 7 H 0.471740 -0.002378 -0.000016 -0.000011 0.000000 -0.024067 8 H -0.002378 0.468747 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468711 0.002273 -0.002378 0.000398 10 H -0.000011 0.000398 0.002273 0.474386 -0.024070 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024070 0.471753 -0.000011 12 H -0.024067 0.002275 0.000398 -0.000005 -0.000011 0.474373 13 H -0.000062 -0.002380 -0.000016 -0.000564 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000563 0.001854 15 H -0.000563 0.000399 0.002274 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000554 -0.021016 -0.010548 2 C -0.044494 -0.049718 -0.006396 0.001084 3 C 0.387642 0.397080 0.000461 0.000187 4 C 0.000187 0.000460 0.397089 0.387644 5 C 0.001084 -0.006382 -0.049748 -0.044465 6 C -0.010551 -0.020996 0.000556 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002274 0.000399 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002376 10 H -0.000564 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000960 -0.000562 13 H 0.471779 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474376 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474417 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471726 Mulliken atomic charges: 1 1 C -0.433414 2 C -0.225030 3 C -0.433396 4 C -0.433417 5 C -0.225048 6 C -0.433406 7 H 0.218434 8 H 0.207323 9 H 0.207336 10 H 0.223850 11 H 0.218407 12 H 0.223848 13 H 0.218410 14 H 0.223839 15 H 0.223842 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017707 3 C 0.008853 4 C 0.008848 5 C -0.017712 6 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6420 ZZ= -36.8765 XY= 0.0018 XZ= -2.0257 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3225 ZZ= 2.0880 XY= 0.0018 XZ= -2.0257 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.0036 ZZZ= -0.0002 XYY= 0.0011 XXY= -0.0010 XXZ= -0.0025 XZZ= -0.0010 YZZ= 0.0017 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6312 YYYY= -308.2184 ZZZZ= -86.4969 XXXY= 0.0123 XXXZ= -13.2382 YYYX= 0.0028 YYYZ= 0.0009 ZZZX= -2.6547 ZZZY= 0.0005 XXYY= -111.4788 XXZZ= -73.4616 YYZZ= -68.8258 XXYZ= 0.0004 YYXZ= -4.0268 ZZXY= 0.0007 N-N= 2.317609472517D+02 E-N=-1.001862776074D+03 KE= 2.312267853979D+02 1|1|UNPC-CHWS-282|FTS|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.4932617 905,0.0804450441,0.4889712777|C,1.1395775559,-0.5040367161,-0.72067041 94|C,0.2126525519,0.1078331248,-1.5552376044|C,-0.212547307,-0.1081213 882,1.5550600714|C,-1.1395013665,0.5041568207,0.7208075977|C,-1.493282 3732,-0.0800423663,-0.4890456805|H,2.1861601177,-0.4319934285,1.133216 649|H,1.3223614694,-1.5564209804,-0.8492442782|H,-1.3224100929,1.55645 18301,0.8498832218|H,-1.5555479832,-1.1507678441,-0.5494175247|H,-2.18 61939495,0.4326459943,-1.1330775686|H,1.5553275323,1.1511894956,0.5492 074096|H,-0.0708187946,-0.3839063379,-2.4693482793|H,0.1986025674,1.18 02020665,-1.6170863468|H,-0.1985032693,-1.1805392597,1.6159901378|H,0. 0708213813,0.3828328251,2.4696221468||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6193224|RMSD=5.445e-009|RMSF=1.407e-005|Dipole=-0.0000188,- 0.0000055,0.0001682|Quadrupole=-2.43946,1.8886783,0.5507816,-0.4525012 ,3.0697202,0.2754006|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:25:25 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: H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_fail.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4932617905,0.0804450441,0.4889712777 C,0,1.1395775559,-0.5040367161,-0.7206704194 C,0,0.2126525519,0.1078331248,-1.5552376044 C,0,-0.212547307,-0.1081213882,1.5550600714 C,0,-1.1395013665,0.5041568207,0.7208075977 C,0,-1.4932823732,-0.0800423663,-0.4890456805 H,0,2.1861601177,-0.4319934285,1.133216649 H,0,1.3223614694,-1.5564209804,-0.8492442782 H,0,-1.3224100929,1.5564518301,0.8498832218 H,0,-1.5555479832,-1.1507678441,-0.5494175247 H,0,-2.1861939495,0.4326459943,-1.1330775686 H,0,1.5553275323,1.1511894956,0.5492074096 H,0,-0.0708187946,-0.3839063379,-2.4693482793 H,0,0.1986025674,1.1802020665,-1.6170863468 H,0,-0.1985032693,-1.1805392597,1.6159901378 H,0,0.0708213813,0.3828328251,2.4696221468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7428 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0076 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8746 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6235 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0711 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8236 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5064 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1872 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.189 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7339 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.002 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8795 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6035 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1029 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8194 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7482 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0544 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6468 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8652 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0142 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8194 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4981 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1941 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1951 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7382 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0835 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6179 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8699 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0033 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.826 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7225 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9634 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7683 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0824 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8028 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5114 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9836 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1871 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2745 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2319 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5646 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9738 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2071 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9964 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5347 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7348 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7573 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8241 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9507 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0718 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4904 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9813 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2109 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2236 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.277 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5308 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9653 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1851 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9929 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5726 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7178 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.984 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7952 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.503 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7901 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0883 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.729 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8135 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7689 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9726 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4849 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0673 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493262 0.080445 0.488971 2 6 0 1.139578 -0.504037 -0.720670 3 6 0 0.212653 0.107833 -1.555238 4 6 0 -0.212547 -0.108121 1.555060 5 6 0 -1.139501 0.504157 0.720808 6 6 0 -1.493282 -0.080042 -0.489046 7 1 0 2.186160 -0.431993 1.133217 8 1 0 1.322361 -1.556421 -0.849244 9 1 0 -1.322410 1.556452 0.849883 10 1 0 -1.555548 -1.150768 -0.549418 11 1 0 -2.186194 0.432646 -1.133078 12 1 0 1.555328 1.151189 0.549207 13 1 0 -0.070819 -0.383906 -2.469348 14 1 0 0.198603 1.180202 -1.617086 15 1 0 -0.198503 -1.180539 1.615990 16 1 0 0.070821 0.382833 2.469622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389224 0.000000 3 C 2.412364 1.389272 0.000000 4 C 2.020368 2.676554 3.146646 0.000000 5 C 2.676700 2.878978 2.676896 1.389282 0.000000 6 C 3.146700 2.676821 2.020464 2.412351 1.389314 7 H 1.075989 2.130123 3.378451 2.456958 3.479437 8 H 2.121169 1.075850 2.121231 3.199093 3.573767 9 H 3.199510 3.574022 3.199925 2.121291 1.075844 10 H 3.448098 2.776921 2.392130 2.705474 2.127285 11 H 4.036519 3.479685 2.457272 3.378431 2.130157 12 H 1.074232 2.127254 2.705560 2.392276 2.776725 13 H 3.378406 2.130109 1.075994 4.036336 3.479631 14 H 2.705751 2.127359 1.074243 3.448381 2.777284 15 H 2.392138 2.776346 3.447555 1.074239 2.127212 16 H 2.457184 3.479475 4.036736 1.075991 2.130247 6 7 8 9 10 6 C 0.000000 7 H 4.036571 0.000000 8 H 3.199576 2.437342 0.000000 9 H 2.121330 4.042803 4.424006 0.000000 10 H 1.074232 4.165126 2.921783 3.056376 0.000000 11 H 1.075989 5.000117 4.043131 2.437457 1.801547 12 H 3.447887 1.801523 3.056320 2.921646 4.022876 13 H 2.457099 4.251440 2.437310 4.043361 2.545316 14 H 2.392314 3.756824 3.056390 2.922496 3.106506 15 H 2.705314 2.545586 2.920907 3.056339 2.555670 16 H 3.378519 2.631460 4.042516 2.437628 3.756542 11 12 13 14 15 11 H 0.000000 12 H 4.164777 0.000000 13 H 2.631955 3.756667 0.000000 14 H 2.545655 2.556242 1.801492 0.000000 15 H 3.756415 3.106591 4.164243 4.022882 0.000000 16 H 4.251593 2.546001 5.000138 4.165731 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977240 -1.205960 -0.256952 2 6 0 -1.412421 0.000184 0.277630 3 6 0 -0.976872 1.206404 -0.256606 4 6 0 0.976686 -1.206331 0.256917 5 6 0 1.412491 -0.000357 -0.277693 6 6 0 0.977325 1.206021 0.256607 7 1 0 -1.301087 -2.125546 0.198281 8 1 0 -1.804108 0.000073 1.279645 9 1 0 1.804531 -0.000606 -1.279564 10 1 0 0.823140 1.277948 1.317281 11 1 0 1.301336 2.125436 -0.198854 12 1 0 -0.822956 -1.277666 -1.317626 13 1 0 -1.300362 2.125893 0.199087 14 1 0 -0.822873 1.278576 -1.317301 15 1 0 0.822201 -1.277721 1.317590 16 1 0 1.300370 -2.126157 -0.197952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906904 4.0338415 2.4717021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609472517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_fail.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322449 A.U. after 1 cycles Convg = 0.8495D-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=4652463. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.19D-11 9.95D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-12 3.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.50D-14 6.51D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12132 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48857 1.61266 1.62741 1.67688 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00061 2.28241 2.30815 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373204 0.438428 -0.112846 0.093311 -0.055817 -0.018446 2 C 0.438428 5.303790 0.438471 -0.055848 -0.052665 -0.055807 3 C -0.112846 0.438471 5.373101 -0.018449 -0.055785 0.093308 4 C 0.093311 -0.055848 -0.018449 5.373216 0.438431 -0.112851 5 C -0.055817 -0.052665 -0.055785 0.438431 5.303768 0.438461 6 C -0.018446 -0.055807 0.093308 -0.112851 0.438461 5.373112 7 H 0.387646 -0.044485 0.003385 -0.010558 0.001084 0.000187 8 H -0.042391 0.407696 -0.042379 0.000216 0.000010 0.000218 9 H 0.000215 0.000010 0.000218 -0.042371 0.407684 -0.042363 10 H 0.000460 -0.006389 -0.021012 0.000555 -0.049736 0.397090 11 H 0.000187 0.001083 -0.010542 0.003386 -0.044486 0.387646 12 H 0.397085 -0.049731 0.000556 -0.021001 -0.006389 0.000461 13 H 0.003386 -0.044494 0.387642 0.000187 0.001084 -0.010551 14 H 0.000554 -0.049718 0.397080 0.000460 -0.006382 -0.020996 15 H -0.021016 -0.006396 0.000461 0.397089 -0.049748 0.000556 16 H -0.010548 0.001084 0.000187 0.387644 -0.044465 0.003384 7 8 9 10 11 12 1 C 0.387646 -0.042391 0.000215 0.000460 0.000187 0.397085 2 C -0.044485 0.407696 0.000010 -0.006389 0.001083 -0.049731 3 C 0.003385 -0.042379 0.000218 -0.021012 -0.010542 0.000556 4 C -0.010558 0.000216 -0.042371 0.000555 0.003386 -0.021001 5 C 0.001084 0.000010 0.407684 -0.049736 -0.044486 -0.006389 6 C 0.000187 0.000218 -0.042363 0.397090 0.387646 0.000461 7 H 0.471740 -0.002378 -0.000016 -0.000011 0.000000 -0.024067 8 H -0.002378 0.468747 0.000004 0.000398 -0.000016 0.002275 9 H -0.000016 0.000004 0.468711 0.002273 -0.002378 0.000398 10 H -0.000011 0.000398 0.002273 0.474386 -0.024070 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024070 0.471753 -0.000011 12 H -0.024067 0.002275 0.000398 -0.000005 -0.000011 0.474373 13 H -0.000062 -0.002380 -0.000016 -0.000564 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000563 0.001854 15 H -0.000563 0.000399 0.002274 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000554 -0.021016 -0.010548 2 C -0.044494 -0.049718 -0.006396 0.001084 3 C 0.387642 0.397080 0.000461 0.000187 4 C 0.000187 0.000460 0.397089 0.387644 5 C 0.001084 -0.006382 -0.049748 -0.044465 6 C -0.010551 -0.020996 0.000556 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002274 0.000399 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002376 10 H -0.000564 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000960 -0.000562 13 H 0.471779 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474376 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474417 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471726 Mulliken atomic charges: 1 1 C -0.433414 2 C -0.225030 3 C -0.433396 4 C -0.433417 5 C -0.225048 6 C -0.433406 7 H 0.218434 8 H 0.207323 9 H 0.207336 10 H 0.223850 11 H 0.218407 12 H 0.223848 13 H 0.218410 14 H 0.223839 15 H 0.223842 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017707 3 C 0.008853 4 C 0.008848 5 C -0.017712 6 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084220 2 C -0.212500 3 C 0.084227 4 C 0.084176 5 C -0.212446 6 C 0.084181 7 H 0.018042 8 H 0.027437 9 H 0.027457 10 H -0.009716 11 H 0.018028 12 H -0.009712 13 H 0.018008 14 H -0.009714 15 H -0.009739 16 H 0.018051 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092550 2 C -0.185063 3 C 0.092521 4 C 0.092488 5 C -0.184989 6 C 0.092494 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): = 569.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6420 ZZ= -36.8765 XY= 0.0018 XZ= -2.0257 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3225 ZZ= 2.0880 XY= 0.0018 XZ= -2.0257 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.0036 ZZZ= -0.0002 XYY= 0.0011 XXY= -0.0010 XXZ= -0.0025 XZZ= -0.0010 YZZ= 0.0017 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6312 YYYY= -308.2184 ZZZZ= -86.4969 XXXY= 0.0123 XXXZ= -13.2382 YYYX= 0.0028 YYYZ= 0.0009 ZZZX= -2.6547 ZZZY= 0.0005 XXYY= -111.4788 XXZZ= -73.4616 YYZZ= -68.8258 XXYZ= 0.0004 YYXZ= -4.0268 ZZXY= 0.0007 N-N= 2.317609472517D+02 E-N=-1.001862775936D+03 KE= 2.312267853557D+02 Exact polarizability: 64.160 0.002 70.939 -5.803 0.001 49.763 Approx polarizability: 63.867 0.002 69.190 -7.399 0.001 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9611 -2.1333 -0.0007 -0.0006 -0.0003 0.6742 Low frequencies --- 1.4017 209.5490 396.0212 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9611 209.5490 396.0212 Red. masses -- 9.8851 2.2190 6.7657 Frc consts -- 3.8967 0.0574 0.6252 IR Inten -- 5.8603 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9120 Depolar (P) -- 0.7147 0.4074 0.3840 Depolar (U) -- 0.8336 0.5789 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2105 422.0248 497.0785 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3555 0.0000 Raman Activ -- 17.2182 0.0001 3.8803 Depolar (P) -- 0.7500 0.6208 0.5424 Depolar (U) -- 0.8571 0.7660 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0942 574.8226 876.1927 Red. masses -- 1.5775 2.6371 1.6023 Frc consts -- 0.2592 0.5134 0.7248 IR Inten -- 1.2919 0.0000 171.2984 Raman Activ -- 0.0000 36.2122 0.0296 Depolar (P) -- 0.6808 0.7495 0.7220 Depolar (U) -- 0.8101 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.17 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.19 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.10 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.6497 905.2377 909.6665 Red. masses -- 1.3919 1.1816 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.5238 30.2096 0.0014 Raman Activ -- 9.7215 0.0001 0.7405 Depolar (P) -- 0.7222 0.7490 0.7500 Depolar (U) -- 0.8387 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.33 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.29 0.02 0.15 0.42 -0.02 0.17 0.20 0.11 0.25 12 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 14 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 -0.13 0.06 -0.03 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1746 1087.1478 1097.1193 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4786 0.0005 38.3833 Raman Activ -- 0.0000 36.4209 0.0005 Depolar (P) -- 0.2115 0.1282 0.1161 Depolar (U) -- 0.3492 0.2273 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 12 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 13 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4375 1135.3351 1137.3259 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0002 4.2934 2.7775 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.4090 Depolar (U) -- 0.8571 0.8571 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9198 1221.9770 1247.3551 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9841 12.6089 7.7104 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1484 1367.8315 1391.5480 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2050 2.9397 0.0000 Raman Activ -- 0.0000 0.0001 23.8843 Depolar (P) -- 0.5091 0.5374 0.2108 Depolar (U) -- 0.6747 0.6991 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8685 1414.4127 1575.2091 Red. masses -- 1.3656 1.9618 1.4006 Frc consts -- 1.6038 2.3123 2.0476 IR Inten -- 0.0003 1.1721 4.9094 Raman Activ -- 26.1057 0.0063 0.0000 Depolar (P) -- 0.7500 0.7500 0.7470 Depolar (U) -- 0.8571 0.8571 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 10 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 11 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9413 1677.6877 1679.4276 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.1988 11.5266 Raman Activ -- 18.3114 0.0007 0.0034 Depolar (P) -- 0.7500 0.7492 0.7479 Depolar (U) -- 0.8571 0.8566 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 15 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 0.08 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6737 1731.9666 3299.2116 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0279 4.4480 6.8007 IR Inten -- 0.0020 0.0000 18.9990 Raman Activ -- 18.7488 3.3279 0.0250 Depolar (P) -- 0.7470 0.7500 0.7393 Depolar (U) -- 0.8552 0.8571 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.31 -0.16 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 10 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 11 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.11 0.33 -0.17 12 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 14 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.6981 3304.0126 3306.0630 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8074 IR Inten -- 0.0096 0.0010 42.1522 Raman Activ -- 48.6785 149.0907 0.0023 Depolar (P) -- 0.7500 0.2686 0.3565 Depolar (U) -- 0.8571 0.4235 0.5256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 13 1 0.11 -0.31 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.02 -0.33 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.9133 3319.4935 3372.5340 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4695 IR Inten -- 26.5685 0.0029 6.2347 Raman Activ -- 0.0406 319.9963 0.0006 Depolar (P) -- 0.1154 0.1415 0.7207 Depolar (U) -- 0.2070 0.2479 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 9 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1595 3378.5288 3383.0420 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4891 7.4997 IR Inten -- 0.0003 0.0000 43.2864 Raman Activ -- 124.4218 93.5719 0.0008 Depolar (P) -- 0.6446 0.7482 0.5869 Depolar (U) -- 0.7839 0.8560 0.7397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.05 -0.01 -0.02 0.04 7 1 -0.08 -0.25 0.12 0.10 0.31 -0.15 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 10 1 0.05 -0.02 -0.30 -0.06 0.03 0.41 0.06 -0.03 -0.37 11 1 0.08 0.25 -0.12 -0.10 -0.31 0.15 0.09 0.27 -0.13 12 1 -0.05 0.02 0.31 0.06 -0.03 -0.41 0.06 -0.03 -0.36 13 1 -0.10 0.31 0.15 -0.08 0.25 0.12 0.09 -0.27 -0.13 14 1 -0.06 -0.03 0.39 -0.05 -0.02 0.33 0.06 0.03 -0.36 15 1 0.06 0.03 -0.39 0.05 0.02 -0.33 0.06 0.03 -0.36 16 1 0.10 -0.31 -0.15 0.08 -0.25 -0.12 0.09 -0.27 -0.13 ------------------- - 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 -- 393.13067 447.40013 730.16131 X 0.99990 0.00011 -0.01382 Y -0.00011 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59069 4.03384 2.47170 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.4 (Joules/Mol) 95.77232 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.79 603.15 607.20 715.18 (Kelvin) 759.81 827.04 1260.64 1261.30 1302.43 1308.81 1466.36 1564.16 1578.51 1593.35 1633.49 1636.36 1676.06 1758.15 1794.66 1823.14 1968.00 2002.12 2031.36 2035.02 2266.37 2310.59 2413.82 2416.32 2418.11 2491.91 4746.82 4747.52 4753.73 4756.68 4772.29 4776.00 4852.32 4860.41 4860.94 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813259D-57 -57.089771 -131.454056 Total V=0 0.129343D+14 13.111742 30.190901 Vib (Bot) 0.216900D-69 -69.663741 -160.406691 Vib (Bot) 1 0.947999D+00 -0.023192 -0.053402 Vib (Bot) 2 0.451375D+00 -0.345463 -0.795458 Vib (Bot) 3 0.419110D+00 -0.377672 -0.869622 Vib (Bot) 4 0.415420D+00 -0.381513 -0.878466 Vib (Bot) 5 0.331495D+00 -0.479524 -1.104144 Vib (Bot) 6 0.303379D+00 -0.518014 -1.192772 Vib (Bot) 7 0.266467D+00 -0.574356 -1.322503 Vib (V=0) 0.344963D+01 0.537772 1.238266 Vib (V=0) 1 0.157177D+01 0.196390 0.452206 Vib (V=0) 2 0.117360D+01 0.069521 0.160077 Vib (V=0) 3 0.115242D+01 0.061611 0.141865 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108484D+01 0.035366 0.081433 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108172 11.762001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002803 0.000009563 0.000029775 2 6 -0.000006482 -0.000018248 -0.000038401 3 6 -0.000000729 -0.000002603 0.000000052 4 6 -0.000021678 -0.000006388 -0.000014666 5 6 -0.000009834 -0.000021856 -0.000016861 6 6 0.000025627 0.000026093 0.000051470 7 1 0.000008216 0.000006588 -0.000002418 8 1 0.000000541 -0.000001696 -0.000004654 9 1 0.000004106 0.000003449 -0.000005085 10 1 -0.000011180 -0.000002685 -0.000006337 11 1 0.000000544 -0.000009324 -0.000008659 12 1 0.000006537 0.000004724 0.000005287 13 1 0.000001246 0.000007646 -0.000004459 14 1 0.000001159 -0.000002142 0.000007868 15 1 0.000002570 -0.000001306 0.000013975 16 1 0.000002158 0.000008185 -0.000006889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051470 RMS 0.000014074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041596 RMS 0.000007923 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 --- -0.27708 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02834 0.02949 Eigenvalues --- 0.03103 0.03643 0.03929 0.04884 0.05161 Eigenvalues --- 0.05728 0.07221 0.07925 0.08185 0.08290 Eigenvalues --- 0.08513 0.08843 0.09574 0.14241 0.14941 Eigenvalues --- 0.15547 0.16614 0.29218 0.38966 0.39052 Eigenvalues --- 0.39059 0.39123 0.39258 0.39440 0.39647 Eigenvalues --- 0.39761 0.39762 0.39920 0.46501 0.47692 Eigenvalues --- 0.53287 0.59830 Eigenvectors required to have negative eigenvalues: A25 A10 A1 A16 R13 1 0.25435 0.25435 -0.25435 -0.25433 0.24272 R10 R5 R1 A20 A2 1 -0.24270 0.24269 -0.24266 0.15546 0.15539 Angle between quadratic step and forces= 66.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028585 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00004 0.00000 0.00008 0.00008 2.62534 R2 5.94640 0.00000 0.00000 -0.00006 -0.00006 5.94634 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94630 0.00000 0.00000 0.00004 0.00004 5.94634 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62542 -0.00004 0.00000 -0.00009 -0.00009 2.62534 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00780 0.00000 0.00000 -0.00002 -0.00002 1.00778 A2 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A3 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A4 2.45434 0.00001 0.00000 -0.00001 -0.00001 2.45433 A5 1.69421 0.00000 0.00000 0.00016 0.00016 1.69437 A6 1.98660 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A7 2.10323 -0.00001 0.00000 -0.00009 -0.00009 2.10314 A8 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A9 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A10 1.00765 0.00001 0.00000 0.00014 0.00014 1.00778 A11 2.07698 0.00000 0.00000 0.00010 0.00010 2.07707 A12 2.07484 0.00000 0.00000 -0.00009 -0.00009 2.07474 A13 2.45399 0.00000 0.00000 0.00034 0.00034 2.45433 A14 1.69477 -0.00001 0.00000 -0.00039 -0.00039 1.69437 A15 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 1.00790 0.00000 0.00000 -0.00011 -0.00011 1.00778 A17 1.69392 0.00001 0.00000 0.00045 0.00045 1.69437 A18 2.45475 -0.00001 0.00000 -0.00042 -0.00042 2.45433 A19 2.07459 0.00001 0.00000 0.00016 0.00016 2.07474 A20 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07707 A21 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A22 2.10309 0.00000 0.00000 0.00005 0.00005 2.10314 A23 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A24 2.06289 0.00000 0.00000 -0.00007 -0.00007 2.06283 A25 1.00772 0.00000 0.00000 0.00006 0.00006 1.00778 A26 1.69443 0.00001 0.00000 -0.00005 -0.00005 1.69437 A27 2.45425 -0.00001 0.00000 0.00009 0.00009 2.45433 A28 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A29 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A30 1.98664 -0.00001 0.00000 -0.00013 -0.00013 1.98651 D1 0.76310 0.00000 0.00000 0.00006 0.00006 0.76316 D2 -2.02394 0.00000 0.00000 -0.00002 -0.00002 -2.02396 D3 3.10264 0.00001 0.00000 0.00004 0.00004 3.10268 D4 0.31560 0.00000 0.00000 -0.00003 -0.00003 0.31556 D5 -0.62488 0.00000 0.00000 -0.00016 -0.00016 -0.62503 D6 2.87127 -0.00001 0.00000 -0.00023 -0.00023 2.87103 D7 3.14131 0.00000 0.00000 0.00029 0.00029 3.14159 D8 1.05046 0.00000 0.00000 0.00018 0.00018 1.05064 D9 -1.43596 0.00001 0.00000 0.00044 0.00044 -1.43552 D10 1.43522 0.00000 0.00000 0.00030 0.00030 1.43552 D11 -0.65563 0.00000 0.00000 0.00019 0.00019 -0.65543 D12 3.14114 0.00000 0.00000 0.00046 0.00046 3.14159 D13 -1.05081 0.00000 0.00000 0.00017 0.00017 -1.05064 D14 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D15 0.65510 0.00001 0.00000 0.00033 0.00033 0.65543 D16 -0.76332 0.00000 0.00000 0.00016 0.00016 -0.76316 D17 -3.10245 -0.00001 0.00000 -0.00023 -0.00023 -3.10268 D18 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D19 2.02372 0.00000 0.00000 0.00024 0.00024 2.02396 D20 -0.31541 -0.00001 0.00000 -0.00015 -0.00015 -0.31556 D21 -2.87090 0.00000 0.00000 -0.00014 -0.00014 -2.87103 D22 3.14127 0.00000 0.00000 0.00033 0.00033 3.14159 D23 -1.05088 0.00000 0.00000 0.00024 0.00024 -1.05064 D24 1.43507 0.00000 0.00000 0.00045 0.00045 1.43552 D25 -1.43600 0.00000 0.00000 0.00048 0.00048 -1.43552 D26 0.65504 0.00000 0.00000 0.00040 0.00040 0.65543 D27 3.14099 0.00000 0.00000 0.00060 0.00060 3.14159 D28 1.05043 0.00000 0.00000 0.00021 0.00021 1.05064 D29 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D30 -0.65577 0.00000 0.00000 0.00033 0.00033 -0.65543 D31 0.76302 0.00000 0.00000 0.00014 0.00014 0.76316 D32 -2.02430 0.00001 0.00000 0.00034 0.00034 -2.02396 D33 -0.62474 -0.00001 0.00000 -0.00029 -0.00029 -0.62503 D34 2.87112 0.00000 0.00000 -0.00008 -0.00008 2.87103 D35 3.10302 -0.00001 0.00000 -0.00034 -0.00034 3.10268 D36 0.31570 0.00000 0.00000 -0.00014 -0.00014 0.31556 D37 -0.76322 -0.00001 0.00000 0.00006 0.00006 -0.76316 D38 0.62506 0.00000 0.00000 -0.00003 -0.00003 0.62503 D39 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D40 2.02410 -0.00001 0.00000 -0.00014 -0.00014 2.02396 D41 -2.87080 0.00000 0.00000 -0.00023 -0.00023 -2.87103 D42 -0.31533 0.00000 0.00000 -0.00023 -0.00023 -0.31556 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.860239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7428 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0076 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8746 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6235 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0711 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8236 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5064 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1872 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.189 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7339 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.002 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8795 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6035 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1029 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8194 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7482 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0544 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6468 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8652 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0142 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8194 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4981 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1941 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1951 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7382 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0835 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6179 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8699 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0033 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7225 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9634 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7683 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0824 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8028 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5114 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9836 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1871 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2745 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2319 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5646 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9738 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2071 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9964 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5347 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7348 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7573 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8241 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9507 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0718 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9813 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2109 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2236 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.277 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5308 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9653 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1851 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9929 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5726 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7178 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.984 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7952 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.503 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7901 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0883 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.729 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8135 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7689 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9726 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4849 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.4932617905,0.0804450441,0.4889712777|C,1.1395775559,-0.5 040367161,-0.7206704194|C,0.2126525519,0.1078331248,-1.5552376044|C,-0 .212547307,-0.1081213882,1.5550600714|C,-1.1395013665,0.5041568207,0.7 208075977|C,-1.4932823732,-0.0800423663,-0.4890456805|H,2.1861601177,- 0.4319934285,1.133216649|H,1.3223614694,-1.5564209804,-0.8492442782|H, -1.3224100929,1.5564518301,0.8498832218|H,-1.5555479832,-1.1507678441, -0.5494175247|H,-2.1861939495,0.4326459943,-1.1330775686|H,1.555327532 3,1.1511894956,0.5492074096|H,-0.0708187946,-0.3839063379,-2.469348279 3|H,0.1986025674,1.1802020665,-1.6170863468|H,-0.1985032693,-1.1805392 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:25:35 2012.