Entering Link 1 = C:\G09W\l1.exe PID= 8096. 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 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\vm1110\DOCUMENTS\3rdyearlab\mod3\cope\hexadiene_boat_TS_QS T2_failed.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 -0.22526 -0.13503 2.99807 C 0.44562 0.14892 1.88113 C -0.17824 0.50447 0.5594 C 0.17824 -0.50447 -0.5594 C -0.44562 -0.14892 -1.88113 C 0.22526 0.13503 -2.99807 H 0.28352 -0.39221 3.9234 H 1.53687 0.1157 1.8965 H -1.53687 -0.1157 -1.8965 H 1.31311 0.11681 -3.03126 H -0.28352 0.39221 -3.9234 H -1.31311 -0.11681 3.03126 H 0.16169 1.50152 0.24361 H -1.2692 0.56368 0.66819 H 1.2692 -0.56368 -0.66819 H -0.16169 -1.50152 -0.24361 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.83058 -0.41546 -3.53555 C -3.36731 0.17012 -4.8129 C -2.65265 0.39965 -5.91509 C -3.14579 -0.26558 0.04678 C -2.43113 -0.03604 -1.05542 C -2.96786 0.54954 -2.33277 H -3.37098 -1.34261 -3.29524 H -4.42759 0.43075 -4.80603 H -1.37085 -0.29668 -1.06229 H -4.02235 0.82518 -2.20006 H -2.42746 1.47669 -2.57307 H -1.7761 -0.6911 -3.66826 H -3.09712 0.83264 -6.8074 H -1.5926 0.15835 -5.96909 H -4.20584 -0.02428 0.10077 H -2.70133 -0.69856 0.93908 Iteration 1 RMS(Cart)= 0.14514657 RMS(Int)= 1.13953440 Iteration 2 RMS(Cart)= 0.13118671 RMS(Int)= 1.09760264 Iteration 3 RMS(Cart)= 0.11104255 RMS(Int)= 1.06475833 Iteration 4 RMS(Cart)= 0.09206017 RMS(Int)= 1.04097507 Iteration 5 RMS(Cart)= 0.07277361 RMS(Int)= 1.02285185 Iteration 6 RMS(Cart)= 0.06460875 RMS(Int)= 1.00888211 Iteration 7 RMS(Cart)= 0.05915276 RMS(Int)= 0.99814217 Iteration 8 RMS(Cart)= 0.05443876 RMS(Int)= 0.98968488 Iteration 9 RMS(Cart)= 0.05131374 RMS(Int)= 0.98311011 Iteration 10 RMS(Cart)= 0.04828928 RMS(Int)= 0.97781485 Iteration 11 RMS(Cart)= 0.05647067 RMS(Int)= 0.95825219 Iteration 12 RMS(Cart)= 0.04486574 RMS(Int)= 0.94650070 Iteration 13 RMS(Cart)= 0.04355853 RMS(Int)= 0.92912423 Iteration 14 RMS(Cart)= 0.04635974 RMS(Int)= 0.90857803 Iteration 15 RMS(Cart)= 0.04273327 RMS(Int)= 0.89584395 Iteration 16 RMS(Cart)= 0.03994136 RMS(Int)= 0.88774031 Iteration 17 RMS(Cart)= 0.02900757 RMS(Int)= 0.88217397 Iteration 18 RMS(Cart)= 0.00965802 RMS(Int)= 0.87829379 Iteration 19 RMS(Cart)= 0.00629871 RMS(Int)= 0.87528297 Iteration 20 RMS(Cart)= 0.00471751 RMS(Int)= 0.87286776 Iteration 21 RMS(Cart)= 0.00374161 RMS(Int)= 0.87090882 Iteration 22 RMS(Cart)= 0.00303066 RMS(Int)= 0.86931246 Iteration 23 RMS(Cart)= 0.00247393 RMS(Int)= 0.86800870 Iteration 24 RMS(Cart)= 0.00202547 RMS(Int)= 0.86694269 Iteration 25 RMS(Cart)= 0.00166021 RMS(Int)= 0.86607050 Iteration 26 RMS(Cart)= 0.00136142 RMS(Int)= 0.86535661 Iteration 27 RMS(Cart)= 0.00111658 RMS(Int)= 0.86477211 Iteration 28 RMS(Cart)= 0.00091580 RMS(Int)= 0.86429347 Iteration 29 RMS(Cart)= 0.00075113 RMS(Int)= 0.86390146 Iteration 30 RMS(Cart)= 0.00061606 RMS(Int)= 0.86358036 Iteration 31 RMS(Cart)= 0.00050526 RMS(Int)= 0.86331732 Iteration 32 RMS(Cart)= 0.00041438 RMS(Int)= 0.86310184 Iteration 33 RMS(Cart)= 0.00033983 RMS(Int)= 0.86292529 Iteration 34 RMS(Cart)= 0.00027869 RMS(Int)= 0.86278065 Iteration 35 RMS(Cart)= 0.00022780 RMS(Int)= 0.86266164 Iteration 36 RMS(Cart)= 0.00018613 RMS(Int)= 0.86256307 Iteration 37 RMS(Cart)= 0.00015297 RMS(Int)= 0.86248130 Iteration 38 RMS(Cart)= 0.00012615 RMS(Int)= 0.86241340 Iteration 39 RMS(Cart)= 0.00010431 RMS(Int)= 0.86235701 Iteration 40 RMS(Cart)= 0.00008640 RMS(Int)= 0.86231015 Iteration 41 RMS(Cart)= 0.00007166 RMS(Int)= 0.86227121 Iteration 42 RMS(Cart)= 0.00005949 RMS(Int)= 0.86223885 Iteration 43 RMS(Cart)= 0.00004942 RMS(Int)= 0.86221196 Iteration 44 RMS(Cart)= 0.00004108 RMS(Int)= 0.86218960 Iteration 45 RMS(Cart)= 0.00003416 RMS(Int)= 0.86217102 Iteration 46 RMS(Cart)= 0.00002841 RMS(Int)= 0.86215558 Iteration 47 RMS(Cart)= 0.00002363 RMS(Int)= 0.86214274 Iteration 48 RMS(Cart)= 0.00001966 RMS(Int)= 0.86213206 Iteration 49 RMS(Cart)= 0.00001636 RMS(Int)= 0.86212319 Iteration 50 RMS(Cart)= 0.00001361 RMS(Int)= 0.86211581 Iteration 51 RMS(Cart)= 0.00001133 RMS(Int)= 0.86210968 Iteration 52 RMS(Cart)= 0.00000943 RMS(Int)= 0.86210458 Iteration 53 RMS(Cart)= 0.00000785 RMS(Int)= 0.86210034 Iteration 54 RMS(Cart)= 0.00000653 RMS(Int)= 0.86209681 Iteration 55 RMS(Cart)= 0.00000544 RMS(Int)= 0.86209388 Iteration 56 RMS(Cart)= 0.00000452 RMS(Int)= 0.86209144 Iteration 57 RMS(Cart)= 0.00000376 RMS(Int)= 0.86208942 Iteration 58 RMS(Cart)= 0.00000313 RMS(Int)= 0.86208773 Iteration 59 RMS(Cart)= 0.00000261 RMS(Int)= 0.86208633 Iteration 60 RMS(Cart)= 0.00000217 RMS(Int)= 0.86208516 Iteration 61 RMS(Cart)= 0.00000181 RMS(Int)= 0.86208419 Iteration 62 RMS(Cart)= 0.00000150 RMS(Int)= 0.86208338 Iteration 63 RMS(Cart)= 0.00000125 RMS(Int)= 0.86208271 Iteration 64 RMS(Cart)= 0.00000104 RMS(Int)= 0.86208216 Iteration 65 RMS(Cart)= 0.00000087 RMS(Int)= 0.86208169 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.86208131 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.86208098 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.86208072 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.86208049 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.86208031 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.86208016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.86208003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.86207992 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.86207983 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7295 0.1613 0.2095 1.2990 2 11.3745 7.1128 -4.2244 -4.2617 1.0088 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7301 -0.1613 -0.1124 0.6973 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1120 4.2244 4.1865 0.9910 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7300 -0.1613 -0.1125 0.6974 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7314 0.1613 0.2114 1.3107 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4915 0.9526 0.7375 0.4610 0.6251 18 2.1270 1.8717 -0.1055 -0.2554 2.4206 19 2.1232 2.3246 -0.1039 0.2013 -1.9373 20 2.5387 2.1980 -0.3252 -0.3407 1.0476 21 1.6754 1.6398 0.1188 -0.0356 -0.2997 22 2.0329 2.0868 -0.0857 0.0538 -0.6284 23 2.1867 2.1760 0.0000 -0.0106 24 2.0766 2.0056 -0.0284 -0.0710 2.4991 25 2.0198 2.0028 0.0284 -0.0171 -0.6004 26 1.9665 0.9850 -0.7375 -0.9815 1.3309 27 1.9160 1.9035 0.1055 -0.0126 -0.1191 28 1.9154 2.2734 0.1039 0.3581 3.4451 29 1.8883 2.1628 0.3252 0.2745 0.8440 30 1.9130 1.6323 -0.1188 -0.2806 2.3625 31 1.8616 2.1062 0.0857 0.2446 2.8552 32 1.9665 0.9469 -0.7375 -1.0196 1.3825 33 1.9130 1.6234 -0.1188 -0.2896 2.4375 34 1.8883 2.1851 0.3252 0.2968 0.9127 35 1.9154 2.2746 0.1039 0.3592 3.4563 36 1.9160 1.9076 0.1055 -0.0085 -0.0802 37 1.8616 2.1007 0.0857 0.2391 2.7907 38 2.1867 2.2518 0.0000 0.0651 39 2.0198 1.9643 0.0284 -0.0555 -1.9556 40 2.0766 1.9616 -0.0284 -0.1150 4.0487 41 0.4915 0.9814 0.7375 0.4899 0.6643 42 1.6754 1.6156 0.1188 -0.0598 -0.5034 43 2.5387 2.1509 -0.3252 -0.3879 1.1926 44 2.1232 2.2216 -0.1039 0.0983 -0.9463 45 2.1270 1.9415 -0.1055 -0.1856 1.7590 46 2.0329 2.1201 -0.0857 0.0872 -1.0179 47 0.4576 1.0309 0.8056 0.5733 0.7117 48 -2.6697 -1.6214 0.8053 1.0482 1.3016 49 3.1340 -3.1189 -2.6214 -6.2529 2.3853 50 0.0067 0.5119 0.5200 0.5052 0.9716 51 -0.0125 0.0443 -0.0278 0.0568 -2.0407 52 -3.1397 -2.6080 3.1136 0.5317 0.1708 53 3.1416 3.0154 -3.1416 -0.1262 0.0402 54 0.3981 0.6699 0.3027 0.2718 0.8979 55 -2.4048 -1.6141 0.6924 0.7907 1.1420 56 2.4048 1.5110 -0.6924 -0.8938 1.2909 57 -0.3387 -0.8345 -0.3897 -0.4958 1.2722 58 3.1416 -3.1184 0.0000 -6.2600 59 -0.3981 -0.7818 -0.3027 -0.3837 1.2677 60 3.1416 -3.1273 0.0000 -6.2689 61 0.3387 0.8719 0.3897 0.5333 1.3683 62 -2.0687 -1.1060 0.8056 0.9626 1.1950 63 2.1088 3.1065 -2.6214 0.9978 -0.3806 64 0.0681 -0.0190 -0.0278 -0.0871 3.1314 65 1.0590 1.5470 0.8053 0.4880 0.6059 66 -1.0467 -0.5236 0.5200 0.5231 1.0059 67 -3.0874 2.6340 3.1136 5.7214 1.8376 68 3.1416 3.1143 0.0000 -0.0273 69 -1.0034 -0.7340 0.3027 0.2695 0.8903 70 1.0200 1.5530 0.6924 0.5330 0.7697 71 -1.0200 -1.5719 -0.6924 -0.5519 0.7971 72 1.1181 0.8629 -0.3897 -0.2552 0.6547 73 3.1416 -3.1333 0.0000 -6.2749 74 1.0034 0.7162 -0.3027 -0.2872 0.9490 75 3.1416 -3.1321 0.0000 -6.2737 76 -1.1181 -0.8451 0.3897 0.2730 0.7005 77 2.0687 1.0294 -0.8056 -1.0393 1.2902 78 -1.0590 -1.5910 -0.8053 -0.5320 0.6606 79 -0.0681 0.0124 0.0278 0.0805 2.8920 80 3.0874 -2.6080 -3.1136 -5.6954 1.8292 81 -2.1088 3.1243 2.6214 5.2330 1.9963 82 1.0467 0.5039 -0.5200 -0.5428 1.0439 83 -0.4576 -1.1013 -0.8056 -0.6437 0.7991 84 0.0125 0.0124 0.0278 -0.0001 -0.0028 85 -3.1340 -3.1360 2.6214 -0.0020 -0.0008 86 2.6697 1.5198 -0.8053 -1.1499 1.4279 87 3.1397 2.6334 -3.1136 -0.5063 0.1626 88 -0.0067 -0.5150 -0.5200 -0.5083 0.9775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4444 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7639 6.0191 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4447 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7635 1.5481 6.0191 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4447 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4454 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 54.5777 28.1632 112.6721 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.239 121.8702 109.7812 estimate D2E/DX2 ! ! A3 A(2,1,12) 133.1881 121.6516 109.7419 estimate D2E/DX2 ! ! A4 A(6,1,7) 125.9375 145.4592 108.19 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.9538 95.9937 109.6059 estimate D2E/DX2 ! ! A6 A(7,1,12) 119.5621 116.4776 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.6768 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 114.9147 118.9818 115.7269 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.7498 115.7269 118.9818 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.4349 112.6721 28.1632 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.0614 109.7812 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.257 109.7419 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 123.9183 108.19 145.4592 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.5265 109.6059 95.9937 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.6754 106.6601 116.4776 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.2537 112.6721 28.1632 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.0158 109.6059 95.9937 estimate D2E/DX2 ! ! A18 A(3,4,16) 125.1975 108.19 145.4592 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.3237 109.7419 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2964 109.7812 121.8702 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.3589 106.6601 116.4776 estimate D2E/DX2 ! ! A22 A(4,5,6) 129.0159 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 112.5444 115.7269 118.9818 estimate D2E/DX2 ! ! A24 A(6,5,9) 112.3928 118.9818 115.7269 estimate D2E/DX2 ! ! A25 A(1,6,5) 56.2315 28.1632 112.6721 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.5675 95.9937 109.6059 estimate D2E/DX2 ! ! A27 A(1,6,11) 123.2355 145.4592 108.19 estimate D2E/DX2 ! ! A28 A(5,6,10) 127.2864 121.6516 109.7419 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.2381 121.8702 109.7812 estimate D2E/DX2 ! ! A30 A(10,6,11) 121.4743 116.4776 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.0645 26.2177 118.5276 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -92.9022 -152.9622 -60.676 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.7008 179.564 -120.8241 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.3325 0.3842 59.9723 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5398 -0.7139 -3.9027 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -149.4269 -179.8937 176.8937 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 172.7684 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 38.3818 22.8099 57.4933 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.4798 -137.7853 -58.4443 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 86.5755 137.7853 58.4443 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -47.8111 -19.4048 -64.0624 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -178.6727 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -44.7936 -22.8099 -57.4933 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.1802 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 49.9582 19.4048 64.0624 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.372 -118.5276 -26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 177.9911 120.8241 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.0901 3.9027 0.7139 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 88.6354 60.676 152.9622 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -30.0016 -59.9723 -0.3842 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.9173 -176.8937 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 178.4381 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -42.0543 -57.4933 -22.8099 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.9801 58.4443 137.7853 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -90.0648 -58.4443 -137.7853 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 49.4428 64.0624 19.4048 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.5227 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.0368 57.4933 22.8099 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.4555 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.4211 -64.0624 -19.4048 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 58.9781 118.5276 26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.1596 -60.676 -152.9622 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.7084 -3.9027 -0.7139 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -149.4293 176.8937 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.0073 -120.8241 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 28.8695 59.9723 0.3842 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.0979 -26.2177 -118.5276 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.7094 0.7139 3.9027 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.6809 -179.564 120.8241 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 87.0757 152.9622 60.676 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.8831 179.8937 -176.8937 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.5072 -0.3842 -59.9723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263431 -0.262402 1.858153 2 6 0 0.410032 0.870822 1.267852 3 6 0 -0.202439 1.805460 0.352182 4 6 0 0.264412 -1.850618 -0.408947 5 6 0 -0.368780 -0.882521 -1.274371 6 6 0 0.177290 0.334019 -1.831984 7 1 0 0.453681 -0.757705 2.518225 8 1 0 1.488848 0.753230 1.147439 9 1 0 -1.446840 -0.819004 -1.113366 10 1 0 1.187766 0.728983 -1.697416 11 1 0 -0.561646 0.854174 -2.447355 12 1 0 -1.269675 -0.675358 1.748119 13 1 0 0.524347 2.580123 0.093439 14 1 0 -1.215056 1.830993 -0.059062 15 1 0 1.272441 -1.869113 0.013785 16 1 0 -0.450953 -2.641082 -0.166693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444370 0.000000 3 C 2.558851 1.444687 0.000000 4 C 2.817940 3.199858 3.763531 0.000000 5 C 3.195051 3.184911 3.146202 1.444680 0.000000 6 C 3.763916 3.154570 2.660811 2.608690 1.445370 7 H 1.093284 2.053640 3.419363 3.130274 3.882757 8 H 2.146417 1.091866 2.144778 3.271331 3.462893 9 H 3.246566 3.460302 3.253333 2.118683 1.091866 10 H 3.966218 3.068844 2.700431 3.027718 2.280077 11 H 4.457922 3.840208 2.978487 3.486169 2.104566 12 H 1.093237 2.332969 3.040080 2.896134 3.160692 13 H 3.437260 2.077023 1.093284 4.466702 3.828640 14 H 2.993928 2.307280 1.093237 3.983152 3.091329 15 H 2.888272 3.134274 3.973948 1.093237 2.307881 16 H 3.129422 3.890076 4.483606 1.093284 2.079962 6 7 8 9 10 6 C 0.000000 7 H 4.493614 0.000000 8 H 3.282207 2.287695 0.000000 9 H 2.117469 4.099292 4.025100 0.000000 10 H 1.093237 4.529984 2.860846 3.111034 0.000000 11 H 1.093284 5.318461 4.139717 2.315733 1.907491 12 H 3.991201 1.889391 3.164037 2.870561 4.459025 13 H 2.978706 4.126218 2.319207 4.110477 2.659701 14 H 2.706069 4.016024 3.150923 2.861427 3.110013 15 H 3.075712 2.859688 2.865080 3.125330 3.112151 16 H 3.466859 3.402096 4.124455 2.282093 4.047945 11 12 13 14 15 11 H 0.000000 12 H 4.521369 0.000000 13 H 3.257900 4.068739 0.000000 14 H 2.661778 3.090418 1.899993 0.000000 15 H 4.103337 3.300805 4.512393 4.459117 0.000000 16 H 4.174984 2.863718 5.317882 4.538160 1.896997 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 -1.377144 -1.271343 -0.308185 2 6 0 -1.550614 -0.006848 0.367953 3 6 0 -1.310165 1.285478 -0.231379 4 6 0 1.376161 -1.298052 0.291306 5 6 0 1.556809 -0.006520 -0.330314 6 6 0 1.312522 1.308798 0.216824 7 1 0 -1.658750 -2.057425 0.397536 8 1 0 -1.412864 -0.041423 1.450543 9 1 0 1.416249 -0.039504 -1.412592 10 1 0 0.951628 1.552405 1.219609 11 1 0 1.543799 2.090144 -0.512064 12 1 0 -1.026371 -1.543701 -1.307158 13 1 0 -1.554912 2.066368 0.493589 14 1 0 -0.959619 1.545125 -1.233810 15 1 0 1.012285 -1.558386 1.288797 16 1 0 1.643144 -2.082679 -0.421680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0523176 2.7967757 1.8714188 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 211.3748592526 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) = -231.499367252 A.U. after 13 cycles Convg = 0.5021D-08 -V/T = 2.0065 ********************************************************************** 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 -- -11.19159 -11.19113 -11.18868 -11.18803 -11.18484 Alpha occ. eigenvalues -- -11.18135 -1.04932 -1.02553 -0.91587 -0.88793 Alpha occ. eigenvalues -- -0.74848 -0.74276 -0.62443 -0.62222 -0.61118 Alpha occ. eigenvalues -- -0.59843 -0.52610 -0.51040 -0.50731 -0.49651 Alpha occ. eigenvalues -- -0.41945 -0.32907 -0.23135 Alpha virt. eigenvalues -- 0.05459 0.17361 0.22193 0.25847 0.28409 Alpha virt. eigenvalues -- 0.28651 0.32501 0.33602 0.34712 0.35219 Alpha virt. eigenvalues -- 0.38489 0.38756 0.43254 0.48900 0.49394 Alpha virt. eigenvalues -- 0.55471 0.56780 0.86079 0.86831 0.93557 Alpha virt. eigenvalues -- 0.94364 0.98013 0.99841 1.00637 1.01793 Alpha virt. eigenvalues -- 1.04563 1.05770 1.09600 1.10647 1.16307 Alpha virt. eigenvalues -- 1.18956 1.23962 1.28018 1.28909 1.32034 Alpha virt. eigenvalues -- 1.32675 1.32796 1.36047 1.36075 1.40777 Alpha virt. eigenvalues -- 1.41027 1.53317 1.53741 1.54577 1.56391 Alpha virt. eigenvalues -- 1.64486 1.78797 1.88591 1.99272 2.17464 Alpha virt. eigenvalues -- 2.25515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284139 0.449671 -0.078630 0.058251 -0.007877 -0.007083 2 C 0.449671 5.186026 0.418244 -0.008070 -0.018336 -0.010377 3 C -0.078630 0.418244 5.303896 -0.007130 -0.010203 0.077358 4 C 0.058251 -0.008070 -0.007130 5.278886 0.449549 -0.063451 5 C -0.007877 -0.018336 -0.010203 0.449549 5.186374 0.418245 6 C -0.007083 -0.010377 0.077358 -0.063451 0.418245 5.299929 7 H 0.382576 -0.067557 0.003326 0.000101 0.000043 -0.000008 8 H -0.045960 0.403551 -0.047309 0.000482 0.000280 0.000377 9 H 0.000494 0.000324 0.000387 -0.051028 0.401169 -0.052342 10 H 0.000025 0.000236 -0.000744 0.000203 -0.032739 0.381615 11 H 0.000004 0.000053 -0.000988 0.002313 -0.060264 0.386608 12 H 0.380367 -0.024121 -0.000234 0.000236 0.000437 0.000018 13 H 0.003044 -0.064261 0.383052 0.000002 0.000067 -0.000859 14 H -0.000037 -0.027754 0.382052 0.000029 0.000200 -0.000794 15 H 0.000295 0.000489 0.000013 0.380213 -0.028574 0.000024 16 H 0.000005 0.000033 -0.000005 0.386344 -0.063827 0.002568 7 8 9 10 11 12 1 C 0.382576 -0.045960 0.000494 0.000025 0.000004 0.380367 2 C -0.067557 0.403551 0.000324 0.000236 0.000053 -0.024121 3 C 0.003326 -0.047309 0.000387 -0.000744 -0.000988 -0.000234 4 C 0.000101 0.000482 -0.051028 0.000203 0.002313 0.000236 5 C 0.000043 0.000280 0.401169 -0.032739 -0.060264 0.000437 6 C -0.000008 0.000377 -0.052342 0.381615 0.386608 0.000018 7 H 0.499695 -0.002707 -0.000003 -0.000001 0.000000 -0.020974 8 H -0.002707 0.468792 0.000014 0.000307 -0.000003 0.001440 9 H -0.000003 0.000014 0.489849 0.001911 -0.002069 0.000288 10 H -0.000001 0.000307 0.001911 0.442075 -0.018562 0.000002 11 H 0.000000 -0.000003 -0.002069 -0.018562 0.481582 -0.000001 12 H -0.020974 0.001440 0.000288 0.000002 -0.000001 0.432311 13 H -0.000101 -0.002044 -0.000004 0.000129 -0.000021 -0.000006 14 H -0.000010 0.001521 0.000309 0.000049 0.000129 0.000594 15 H 0.000174 0.000290 0.001790 0.000618 -0.000012 0.000007 16 H -0.000011 -0.000003 -0.002706 -0.000017 -0.000076 0.000165 13 14 15 16 1 C 0.003044 -0.000037 0.000295 0.000005 2 C -0.064261 -0.027754 0.000489 0.000033 3 C 0.383052 0.382052 0.000013 -0.000005 4 C 0.000002 0.000029 0.380213 0.386344 5 C 0.000067 0.000200 -0.028574 -0.063827 6 C -0.000859 -0.000794 0.000024 0.002568 7 H -0.000101 -0.000010 0.000174 -0.000011 8 H -0.002044 0.001521 0.000290 -0.000003 9 H -0.000004 0.000309 0.001790 -0.002706 10 H 0.000129 0.000049 0.000618 -0.000017 11 H -0.000021 0.000129 -0.000012 -0.000076 12 H -0.000006 0.000594 0.000007 0.000165 13 H 0.491966 -0.019406 0.000000 0.000000 14 H -0.019406 0.432300 0.000002 -0.000001 15 H 0.000000 0.000002 0.441917 -0.020092 16 H 0.000000 -0.000001 -0.020092 0.489635 Mulliken atomic charges: 1 1 C -0.419283 2 C -0.238151 3 C -0.423085 4 C -0.426929 5 C -0.234543 6 C -0.431825 7 H 0.205457 8 H 0.220972 9 H 0.211618 10 H 0.224891 11 H 0.211307 12 H 0.229470 13 H 0.208443 14 H 0.230819 15 H 0.222847 16 H 0.207990 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015645 2 C -0.017179 3 C 0.016178 4 C 0.003908 5 C -0.022925 6 C 0.004374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1971 Y= -0.0128 Z= -0.0494 Tot= 0.2036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5543 YY= -36.2610 ZZ= -35.5516 XY= 0.0190 XZ= -2.0866 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7653 YY= 3.5280 ZZ= 4.2374 XY= 0.0190 XZ= -2.0866 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8591 YYY= -0.0356 ZZZ= 0.0286 XYY= -0.1228 XXY= -0.5430 XXZ= -0.1178 XZZ= -0.4931 YZZ= -0.2721 YYZ= -0.6227 XYZ= -0.3746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.9290 YYYY= -360.9155 ZZZZ= -90.9833 XXXY= 0.1163 XXXZ= -11.9043 YYYX= -0.0128 YYYZ= -0.0888 ZZZX= -2.9124 ZZZY= 0.0230 XXYY= -146.2863 XXZZ= -104.7965 YYZZ= -69.0578 XXYZ= 0.0477 YYXZ= -6.8631 ZZXY= 0.0730 N-N= 2.113748592526D+02 E-N=-9.598107113785D+02 KE= 2.300061707015D+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 0.062961640 0.018161226 -0.029990264 2 6 -0.081836985 -0.032904745 -0.034483471 3 6 0.048334427 -0.036812029 -0.005649840 4 6 -0.048355335 0.044875661 -0.009814549 5 6 0.056442209 0.020258168 0.042843330 6 6 -0.032719586 -0.015684884 0.044818159 7 1 -0.020285386 -0.010655374 -0.004612013 8 1 -0.008732121 0.016459164 0.023739519 9 1 0.005981697 -0.017304725 -0.025260703 10 1 -0.011596595 -0.018168269 -0.015077959 11 1 0.019340395 0.004273975 0.005562657 12 1 0.011206488 0.024267129 0.006862230 13 1 -0.020393644 -0.001424578 -0.009153108 14 1 0.011716191 0.003410529 0.024851422 15 1 -0.011295207 -0.002020095 -0.023122144 16 1 0.019231814 0.003268844 0.008486732 ------------------------------------------------------------------- Cartesian Forces: Max 0.081836985 RMS 0.028056968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043366970 RMS 0.012847549 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 --- 0.00420 0.00944 0.00990 0.01619 0.01627 Eigenvalues --- 0.01703 0.02057 0.02187 0.02304 0.02363 Eigenvalues --- 0.02854 0.02901 0.03170 0.03603 0.06098 Eigenvalues --- 0.06797 0.10265 0.10568 0.10699 0.11474 Eigenvalues --- 0.11949 0.12632 0.13635 0.13766 0.14528 Eigenvalues --- 0.14628 0.17693 0.21747 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.35909 0.37306 Eigenvalues --- 0.38913 0.389491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D12 D10 D25 D24 1 0.22780 0.22758 0.22499 0.22355 0.22321 D9 D11 D26 D22 D30 1 0.22101 0.22068 0.21929 0.21897 0.21888 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04156 -0.04156 0.00023 0.01703 2 R2 -0.65968 0.65968 0.00179 0.00944 3 R3 0.00178 -0.00178 -0.01454 0.00990 4 R4 0.00131 -0.00131 -0.01397 0.01619 5 R5 -0.03660 0.03660 -0.00600 0.01627 6 R6 0.00000 0.00000 0.00047 0.00420 7 R7 0.65951 -0.65951 -0.00512 0.02057 8 R8 -0.00178 0.00178 -0.00152 0.02187 9 R9 -0.00131 0.00131 0.00399 0.02304 10 R10 -0.03930 0.03930 0.00122 0.02363 11 R11 -0.00131 0.00131 0.00066 0.02854 12 R12 -0.00178 0.00178 0.00319 0.02901 13 R13 0.03479 -0.03479 0.00076 0.03170 14 R14 0.00000 0.00000 -0.00145 0.03603 15 R15 0.00131 -0.00131 -0.02607 0.06098 16 R16 0.00178 -0.00178 -0.00075 0.06797 17 A1 0.07904 -0.07904 0.00534 0.10265 18 A2 0.00579 -0.00579 0.00947 0.10568 19 A3 0.00910 -0.00910 0.01312 0.10699 20 A4 -0.01202 0.01202 0.00687 0.11474 21 A5 -0.01365 0.01365 0.00229 0.11949 22 A6 -0.01384 0.01384 -0.00058 0.12632 23 A7 -0.00360 0.00360 -0.00599 0.13635 24 A8 0.01539 -0.01539 -0.00426 0.13766 25 A9 -0.01195 0.01195 -0.00193 0.14528 26 A10 -0.08062 0.08062 -0.00233 0.14628 27 A11 -0.00855 0.00855 0.00588 0.17693 28 A12 -0.00650 0.00650 0.00815 0.21747 29 A13 0.01389 -0.01389 0.00000 0.34435 30 A14 0.00999 -0.00999 -0.00103 0.34436 31 A15 0.01586 -0.01586 -0.01161 0.34436 32 A16 -0.07845 0.07845 -0.00521 0.34436 33 A17 0.01186 -0.01186 -0.00004 0.34441 34 A18 0.01197 -0.01197 -0.00208 0.34441 35 A19 -0.00703 0.00703 -0.01958 0.34441 36 A20 -0.00950 0.00950 0.00036 0.34441 37 A21 0.01506 -0.01506 -0.00084 0.34598 38 A22 0.00387 -0.00387 -0.00836 0.34598 39 A23 -0.01584 0.01584 -0.03535 0.35909 40 A24 0.01222 -0.01222 0.00002 0.37306 41 A25 0.07975 -0.07975 0.00485 0.38913 42 A26 -0.00809 0.00809 0.00665 0.38949 43 A27 -0.01381 0.01381 0.000001000.00000 44 A28 0.00450 -0.00450 0.000001000.00000 45 A29 0.01218 -0.01218 0.000001000.00000 46 A30 -0.01703 0.01703 0.000001000.00000 47 D1 0.07301 -0.07301 0.000001000.00000 48 D2 0.07613 -0.07613 0.000001000.00000 49 D3 0.04804 -0.04804 0.000001000.00000 50 D4 0.05116 -0.05116 0.000001000.00000 51 D5 -0.01223 0.01223 0.000001000.00000 52 D6 -0.00911 0.00911 0.000001000.00000 53 D7 0.00330 -0.00330 0.000001000.00000 54 D8 0.03723 -0.03723 0.000001000.00000 55 D9 0.07619 -0.07619 0.000001000.00000 56 D10 -0.07541 0.07541 0.000001000.00000 57 D11 -0.04148 0.04148 0.000001000.00000 58 D12 -0.00252 0.00252 0.000001000.00000 59 D13 -0.03276 0.03276 0.000001000.00000 60 D14 0.00117 -0.00117 0.000001000.00000 61 D15 0.04013 -0.04013 0.000001000.00000 62 D16 0.06840 -0.06840 0.000001000.00000 63 D17 0.04940 -0.04940 0.000001000.00000 64 D18 -0.01134 0.01134 0.000001000.00000 65 D19 0.07201 -0.07201 0.000001000.00000 66 D20 0.05302 -0.05302 0.000001000.00000 67 D21 -0.00773 0.00773 0.000001000.00000 68 D22 -0.00423 0.00423 0.000001000.00000 69 D23 0.03295 -0.03295 0.000001000.00000 70 D24 0.07387 -0.07387 0.000001000.00000 71 D25 -0.07772 0.07772 0.000001000.00000 72 D26 -0.04054 0.04054 0.000001000.00000 73 D27 0.00038 -0.00038 0.000001000.00000 74 D28 -0.03713 0.03713 0.000001000.00000 75 D29 0.00005 -0.00005 0.000001000.00000 76 D30 0.04097 -0.04097 0.000001000.00000 77 D31 -0.06911 0.06911 0.000001000.00000 78 D32 -0.07220 0.07220 0.000001000.00000 79 D33 0.01197 -0.01197 0.000001000.00000 80 D34 0.00887 -0.00887 0.000001000.00000 81 D35 -0.04746 0.04746 0.000001000.00000 82 D36 -0.05056 0.05056 0.000001000.00000 83 D37 -0.06438 0.06438 0.000001000.00000 84 D38 0.01085 -0.01085 0.000001000.00000 85 D39 -0.04895 0.04895 0.000001000.00000 86 D40 -0.06794 0.06794 0.000001000.00000 87 D41 0.00729 -0.00729 0.000001000.00000 88 D42 -0.05252 0.05252 0.000001000.00000 RFO step: Lambda0=1.702830339D-02 Lambda=-2.80773876D-02. 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)= 0.04353630 RMS(Int)= 0.00118239 Iteration 2 RMS(Cart)= 0.00157456 RMS(Int)= 0.00011636 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72946 -0.04167 0.00000 0.01283 0.01297 2.74243 R2 7.11277 -0.02887 0.00000 -0.20910 -0.20920 6.90357 R3 2.06601 -0.01126 0.00000 0.00050 0.00050 2.06651 R4 2.06592 -0.02017 0.00000 0.00030 0.00030 2.06622 R5 2.73006 -0.02654 0.00000 -0.01173 -0.01158 2.71848 R6 2.06333 -0.01302 0.00000 -0.00007 -0.00007 2.06326 R7 7.11204 -0.02887 0.00000 0.20675 0.20663 7.31867 R8 2.06601 -0.01240 0.00000 -0.00063 -0.00063 2.06537 R9 2.06592 -0.02012 0.00000 -0.00053 -0.00053 2.06539 R10 2.73005 -0.04337 0.00000 -0.01266 -0.01252 2.71753 R11 2.06592 -0.01932 0.00000 -0.00052 -0.00052 2.06540 R12 2.06601 -0.01307 0.00000 -0.00064 -0.00064 2.06537 R13 2.73135 -0.02842 0.00000 0.01076 0.01091 2.74226 R14 2.06333 -0.01064 0.00000 -0.00006 -0.00006 2.06327 R15 2.06592 -0.01914 0.00000 0.00031 0.00031 2.06622 R16 2.06601 -0.01417 0.00000 0.00048 0.00048 2.06649 A1 0.95256 -0.00401 0.00000 0.02477 0.02505 0.97761 A2 1.87167 0.01843 0.00000 0.00217 0.00220 1.87388 A3 2.32457 -0.01537 0.00000 0.00257 0.00242 2.32699 A4 2.19802 0.00723 0.00000 -0.00371 -0.00400 2.19402 A5 1.63980 -0.00271 0.00000 -0.00425 -0.00425 1.63555 A6 2.08675 -0.00293 0.00000 -0.00441 -0.00443 2.08232 A7 2.17602 0.01572 0.00000 -0.00108 -0.00089 2.17513 A8 2.00564 -0.00511 0.00000 0.00488 0.00479 2.01043 A9 2.00276 -0.00433 0.00000 -0.00373 -0.00380 1.99897 A10 0.98498 0.00531 0.00000 -0.02546 -0.02519 0.95979 A11 1.90348 0.01188 0.00000 -0.00241 -0.00238 1.90110 A12 2.27341 -0.00884 0.00000 -0.00227 -0.00243 2.27099 A13 2.16278 0.00449 0.00000 0.00447 0.00422 2.16700 A14 1.63235 -0.00159 0.00000 0.00323 0.00321 1.63556 A15 2.10618 -0.00322 0.00000 0.00494 0.00492 2.11110 A16 0.94690 -0.00189 0.00000 -0.02486 -0.02458 0.92232 A17 1.62343 -0.00065 0.00000 0.00382 0.00381 1.62724 A18 2.18511 0.00648 0.00000 0.00385 0.00359 2.18869 A19 2.27458 -0.00940 0.00000 -0.00243 -0.00258 2.27200 A20 1.90758 0.01313 0.00000 -0.00273 -0.00270 1.90489 A21 2.10066 -0.00351 0.00000 0.00470 0.00468 2.10534 A22 2.25175 0.00787 0.00000 0.00115 0.00134 2.25309 A23 1.96427 -0.00162 0.00000 -0.00490 -0.00497 1.95930 A24 1.96162 -0.00058 0.00000 0.00396 0.00389 1.96551 A25 0.98142 0.00720 0.00000 0.02511 0.02541 1.00683 A26 1.61561 0.00055 0.00000 -0.00244 -0.00244 1.61317 A27 2.15086 0.00379 0.00000 -0.00426 -0.00455 2.14632 A28 2.22157 -0.00271 0.00000 0.00128 0.00111 2.22268 A29 1.94147 0.00658 0.00000 0.00404 0.00406 1.94553 A30 2.12013 -0.00396 0.00000 -0.00543 -0.00545 2.11468 D1 1.03087 0.00754 0.00000 0.02301 0.02309 1.05396 D2 -1.62145 -0.00523 0.00000 0.02372 0.02372 -1.59773 D3 -3.11892 0.00487 0.00000 0.01502 0.01520 -3.10371 D4 0.51195 -0.00789 0.00000 0.01573 0.01584 0.52778 D5 0.04433 -0.00325 0.00000 -0.00417 -0.00419 0.04014 D6 -2.60799 -0.01601 0.00000 -0.00347 -0.00356 -2.61155 D7 3.01538 0.00648 0.00000 0.00116 0.00115 3.01653 D8 0.66989 0.01486 0.00000 0.01213 0.01203 0.68192 D9 -1.61408 0.01733 0.00000 0.02433 0.02432 -1.58976 D10 1.51103 -0.01165 0.00000 -0.02399 -0.02398 1.48704 D11 -0.83446 -0.00327 0.00000 -0.01301 -0.01310 -0.84756 D12 -3.11843 -0.00080 0.00000 -0.00081 -0.00081 -3.11924 D13 -0.78180 -0.00996 0.00000 -0.01059 -0.01049 -0.79228 D14 -3.12728 -0.00157 0.00000 0.00039 0.00039 -3.12689 D15 0.87193 0.00090 0.00000 0.01259 0.01268 0.88462 D16 -1.10605 -0.00949 0.00000 0.02155 0.02152 -1.08453 D17 3.10653 -0.00831 0.00000 0.01562 0.01546 3.12199 D18 -0.01903 0.00516 0.00000 -0.00323 -0.00320 -0.02223 D19 1.54698 0.00305 0.00000 0.02296 0.02300 1.56998 D20 -0.52363 0.00423 0.00000 0.01703 0.01694 -0.50668 D21 2.63400 0.01771 0.00000 -0.00181 -0.00172 2.63228 D22 3.11433 -0.00213 0.00000 -0.00136 -0.00135 3.11298 D23 -0.73399 -0.01362 0.00000 0.01006 0.01017 -0.72382 D24 1.55300 -0.01476 0.00000 0.02303 0.02304 1.57604 D25 -1.57193 0.01469 0.00000 -0.02423 -0.02424 -1.59617 D26 0.86294 0.00320 0.00000 -0.01281 -0.01273 0.85021 D27 -3.13326 0.00206 0.00000 0.00016 0.00015 -3.13311 D28 0.71623 0.01175 0.00000 -0.01137 -0.01148 0.70475 D29 -3.13209 0.00025 0.00000 0.00004 0.00004 -3.13205 D30 -0.84511 -0.00089 0.00000 0.01301 0.01291 -0.83219 D31 1.02936 0.00524 0.00000 -0.02179 -0.02174 1.00762 D32 -1.59103 -0.00714 0.00000 -0.02309 -0.02312 -1.61415 D33 0.01236 -0.00370 0.00000 0.00349 0.00347 0.01583 D34 -2.60803 -0.01607 0.00000 0.00219 0.00210 -2.60594 D35 3.12427 0.00498 0.00000 -0.01504 -0.01487 3.10940 D36 0.50387 -0.00739 0.00000 -0.01634 -0.01624 0.48763 D37 -1.10127 -0.00668 0.00000 -0.02030 -0.02034 -1.12161 D38 0.01238 0.00576 0.00000 0.00373 0.00374 0.01613 D39 -3.13602 -0.00833 0.00000 -0.01544 -0.01561 3.13155 D40 1.51976 0.00543 0.00000 -0.02110 -0.02107 1.49869 D41 2.63341 0.01787 0.00000 0.00293 0.00302 2.63642 D42 -0.51500 0.00378 0.00000 -0.01624 -0.01634 -0.53134 Item Value Threshold Converged? Maximum Force 0.043367 0.000450 NO RMS Force 0.012848 0.000300 NO Maximum Displacement 0.115496 0.001800 NO RMS Displacement 0.045030 0.001200 NO Predicted change in Energy= 6.826440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263122 -0.252647 1.804032 2 6 0 0.410497 0.904711 1.244713 3 6 0 -0.203489 1.860527 0.362167 4 6 0 0.266406 -1.903417 -0.419542 5 6 0 -0.367840 -0.916246 -1.250947 6 6 0 0.174962 0.322517 -1.776921 7 1 0 0.449422 -0.759138 2.460990 8 1 0 1.489534 0.797654 1.117023 9 1 0 -1.445427 -0.864562 -1.082904 10 1 0 1.185482 0.716071 -1.637337 11 1 0 -0.559612 0.853519 -2.388693 12 1 0 -1.269269 -0.664334 1.687001 13 1 0 0.527192 2.634654 0.114435 14 1 0 -1.216421 1.891861 -0.047156 15 1 0 1.274843 -1.928345 0.001167 16 1 0 -0.453158 -2.692824 -0.188026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451233 0.000000 3 C 2.558913 1.438559 0.000000 4 C 2.819526 3.267429 3.872873 0.000000 5 C 3.127975 3.185908 3.215527 1.438057 0.000000 6 C 3.653212 3.086211 2.661654 2.608759 1.451143 7 H 1.093548 2.061368 3.419649 3.104889 3.804087 8 H 2.155672 1.091828 2.136782 3.339590 3.463318 9 H 3.179102 3.463031 3.325169 2.109417 1.091835 10 H 3.857446 2.990384 2.690174 3.031410 2.286169 11 H 4.346315 3.761034 2.950952 3.487200 2.112656 12 H 1.093396 2.340755 3.044010 2.886373 3.083435 13 H 3.437418 2.069746 1.092949 4.576815 3.908227 14 H 2.989079 2.300055 1.092959 4.091649 3.170910 15 H 2.902348 3.212430 4.083055 1.092961 2.300118 16 H 3.155768 3.967480 4.593261 1.092947 2.072030 6 7 8 9 10 6 C 0.000000 7 H 4.382374 0.000000 8 H 3.213840 2.304709 0.000000 9 H 2.125200 4.020044 4.026989 0.000000 10 H 1.093399 4.417501 2.772292 3.118891 0.000000 11 H 1.093539 5.209438 4.061055 2.332714 1.904937 12 H 3.880520 1.887312 3.173844 2.782714 4.356897 13 H 3.007868 4.126766 2.303444 4.191582 2.680114 14 H 2.718617 4.011687 3.142419 2.953487 3.111318 15 H 3.072087 2.845891 2.953354 3.115560 3.112173 16 H 3.465747 3.401629 4.202457 2.264497 4.050458 11 12 13 14 15 11 H 0.000000 12 H 4.406674 0.000000 13 H 3.258717 4.072292 0.000000 14 H 2.644305 3.089374 1.902115 0.000000 15 H 4.100662 3.303372 4.625232 4.560999 0.000000 16 H 4.175023 2.880370 5.425365 4.649919 1.899003 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 -1.097539 -1.450072 -0.310604 2 6 0 -1.531880 -0.243306 0.368470 3 6 0 -1.563744 1.064706 -0.229476 4 6 0 1.629962 -1.063503 0.290250 5 6 0 1.540219 0.231029 -0.329542 6 6 0 1.028062 1.473820 0.217250 7 1 0 -1.224364 -2.281511 0.388303 8 1 0 -1.392018 -0.243472 1.451303 9 1 0 1.410676 0.163449 -1.411556 10 1 0 0.627413 1.641812 1.220634 11 1 0 1.106095 2.291136 -0.505062 12 1 0 -0.700232 -1.646874 -1.310069 13 1 0 -1.950735 1.779250 0.501416 14 1 0 -1.270799 1.388338 -1.231476 15 1 0 1.324535 -1.390544 1.287407 16 1 0 2.038951 -1.777624 -0.428982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0845288 2.7794310 1.8704262 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 211.3947294881 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) = -231.498395402 A.U. after 14 cycles Convg = 0.7101D-08 -V/T = 2.0065 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 0.064524368 0.020935166 -0.026250859 2 6 -0.082396409 -0.037982463 -0.030737962 3 6 0.047198643 -0.039391652 -0.008532759 4 6 -0.046807684 0.046711780 -0.005789156 5 6 0.055371527 0.025857011 0.039511435 6 6 -0.033286535 -0.017739948 0.040340323 7 1 -0.019919235 -0.009911583 -0.005187528 8 1 -0.008753076 0.014713517 0.024871282 9 1 0.005876961 -0.015491953 -0.026440257 10 1 -0.011743615 -0.018231978 -0.015205458 11 1 0.019076068 0.003192242 0.005685176 12 1 0.011340432 0.024410884 0.006999119 13 1 -0.020585521 -0.000773430 -0.009892152 14 1 0.011578066 0.003272382 0.024601808 15 1 -0.011123214 -0.001988405 -0.022895018 16 1 0.019649224 0.002418431 0.008922006 ------------------------------------------------------------------- Cartesian Forces: Max 0.082396409 RMS 0.028046165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046859805 RMS 0.012868716 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 --- 0.00420 0.00944 0.00995 0.01618 0.01628 Eigenvalues --- 0.02057 0.02187 0.02252 0.02282 0.02417 Eigenvalues --- 0.02838 0.02900 0.03168 0.03629 0.06110 Eigenvalues --- 0.06786 0.10186 0.10548 0.10810 0.11456 Eigenvalues --- 0.11940 0.12611 0.13658 0.13773 0.14526 Eigenvalues --- 0.14638 0.17700 0.21727 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.35890 0.37320 Eigenvalues --- 0.38914 0.389501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D22 1 0.23365 0.22931 0.22897 0.22510 0.22463 D30 D12 D23 D28 D10 1 0.22454 0.22162 0.22042 0.22020 0.21897 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04032 -0.04032 0.00627 0.02282 2 R2 -0.65957 0.65957 -0.00175 0.00944 3 R3 0.00178 -0.00178 -0.01430 0.00995 4 R4 0.00131 -0.00131 -0.01343 0.01618 5 R5 -0.03768 0.03768 -0.00718 0.01628 6 R6 0.00000 0.00000 -0.00525 0.02057 7 R7 0.65876 -0.65876 -0.00006 0.02187 8 R8 -0.00178 0.00178 0.00387 0.02252 9 R9 -0.00131 0.00131 0.00050 0.00420 10 R10 -0.04036 0.04036 0.00162 0.02417 11 R11 -0.00131 0.00131 0.00265 0.02838 12 R12 -0.00178 0.00178 -0.00154 0.02900 13 R13 0.03353 -0.03353 -0.00202 0.03168 14 R14 0.00000 0.00000 -0.00231 0.03629 15 R15 0.00131 -0.00131 -0.02589 0.06110 16 R16 0.00178 -0.00178 -0.00117 0.06786 17 A1 0.08171 -0.08171 0.00842 0.10186 18 A2 0.00756 -0.00756 0.00258 0.10548 19 A3 0.00726 -0.00726 0.01488 0.10810 20 A4 -0.01134 0.01134 0.00630 0.11456 21 A5 -0.01257 0.01257 0.00310 0.11940 22 A6 -0.01470 0.01470 -0.00070 0.12611 23 A7 -0.00741 0.00741 -0.00710 0.13658 24 A8 0.01842 -0.01842 0.00224 0.13773 25 A9 -0.00876 0.00876 0.00230 0.14526 26 A10 -0.07818 0.07818 -0.00163 0.14638 27 A11 -0.00731 0.00731 0.00539 0.17700 28 A12 -0.00754 0.00754 0.00801 0.21727 29 A13 0.01526 -0.01526 -0.00114 0.34436 30 A14 0.01114 -0.01114 -0.01124 0.34436 31 A15 0.01473 -0.01473 -0.00065 0.34436 32 A16 -0.07551 0.07551 -0.00590 0.34436 33 A17 0.01287 -0.01287 -0.00625 0.34441 34 A18 0.01321 -0.01321 -0.00899 0.34441 35 A19 -0.00807 0.00807 -0.00041 0.34441 36 A20 -0.00807 0.00807 -0.01632 0.34441 37 A21 0.01405 -0.01405 -0.00628 0.34598 38 A22 -0.00099 0.00099 -0.00556 0.34598 39 A23 -0.01208 0.01208 -0.03552 0.35890 40 A24 0.01572 -0.01572 0.00262 0.37320 41 A25 0.08278 -0.08278 0.00522 0.38914 42 A26 -0.00650 0.00650 0.00610 0.38950 43 A27 -0.01277 0.01277 0.000001000.00000 44 A28 0.00404 -0.00404 0.000001000.00000 45 A29 0.01264 -0.01264 0.000001000.00000 46 A30 -0.01821 0.01821 0.000001000.00000 47 D1 0.07762 -0.07762 0.000001000.00000 48 D2 0.07408 -0.07408 0.000001000.00000 49 D3 0.05533 -0.05533 0.000001000.00000 50 D4 0.05178 -0.05178 0.000001000.00000 51 D5 -0.01296 0.01296 0.000001000.00000 52 D6 -0.01650 0.01650 0.000001000.00000 53 D7 0.00477 -0.00477 0.000001000.00000 54 D8 0.03936 -0.03936 0.000001000.00000 55 D9 0.07713 -0.07713 0.000001000.00000 56 D10 -0.07501 0.07501 0.000001000.00000 57 D11 -0.04042 0.04042 0.000001000.00000 58 D12 -0.00265 0.00265 0.000001000.00000 59 D13 -0.03363 0.03363 0.000001000.00000 60 D14 0.00096 -0.00096 0.000001000.00000 61 D15 0.03873 -0.03873 0.000001000.00000 62 D16 0.06515 -0.06515 0.000001000.00000 63 D17 0.04237 -0.04237 0.000001000.00000 64 D18 -0.01090 0.01090 0.000001000.00000 65 D19 0.07537 -0.07537 0.000001000.00000 66 D20 0.05259 -0.05259 0.000001000.00000 67 D21 -0.00068 0.00068 0.000001000.00000 68 D22 -0.00373 0.00373 0.000001000.00000 69 D23 0.03176 -0.03176 0.000001000.00000 70 D24 0.07398 -0.07398 0.000001000.00000 71 D25 -0.07746 0.07746 0.000001000.00000 72 D26 -0.04197 0.04197 0.000001000.00000 73 D27 0.00025 -0.00025 0.000001000.00000 74 D28 -0.03555 0.03555 0.000001000.00000 75 D29 -0.00006 0.00006 0.000001000.00000 76 D30 0.04216 -0.04216 0.000001000.00000 77 D31 -0.06507 0.06507 0.000001000.00000 78 D32 -0.07513 0.07513 0.000001000.00000 79 D33 0.01153 -0.01153 0.000001000.00000 80 D34 0.00148 -0.00148 0.000001000.00000 81 D35 -0.03984 0.03984 0.000001000.00000 82 D36 -0.04989 0.04989 0.000001000.00000 83 D37 -0.06803 0.06803 0.000001000.00000 84 D38 0.01088 -0.01088 0.000001000.00000 85 D39 -0.05681 0.05681 0.000001000.00000 86 D40 -0.06454 0.06454 0.000001000.00000 87 D41 0.01437 -0.01437 0.000001000.00000 88 D42 -0.05332 0.05332 0.000001000.00000 RFO step: Lambda0=2.443112772D-02 Lambda=-2.79613750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.04229460 RMS(Int)= 0.00292631 Iteration 2 RMS(Cart)= 0.00439995 RMS(Int)= 0.00014462 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00014461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74243 -0.04686 0.00000 0.00699 0.00705 2.74949 R2 6.90357 -0.02419 0.00000 -0.22829 -0.22826 6.67531 R3 2.06651 -0.01150 0.00000 -0.00068 -0.00068 2.06582 R4 2.06622 -0.02038 0.00000 -0.00179 -0.00179 2.06443 R5 2.71848 -0.02269 0.00000 -0.01513 -0.01492 2.70356 R6 2.06326 -0.01300 0.00000 -0.00140 -0.00140 2.06186 R7 7.31867 -0.03282 0.00000 0.18448 0.18425 7.50292 R8 2.06537 -0.01207 0.00000 -0.00186 -0.00186 2.06351 R9 2.06539 -0.01985 0.00000 -0.00256 -0.00256 2.06284 R10 2.71753 -0.03797 0.00000 -0.01744 -0.01723 2.70031 R11 2.06540 -0.01903 0.00000 -0.00247 -0.00247 2.06293 R12 2.06537 -0.01279 0.00000 -0.00194 -0.00194 2.06343 R13 2.74226 -0.03230 0.00000 0.00621 0.00630 2.74856 R14 2.06327 -0.01060 0.00000 -0.00114 -0.00114 2.06213 R15 2.06622 -0.01936 0.00000 -0.00168 -0.00168 2.06454 R16 2.06649 -0.01444 0.00000 -0.00100 -0.00100 2.06549 A1 0.97761 -0.00313 0.00000 0.02296 0.02329 1.00090 A2 1.87388 0.01785 0.00000 0.00903 0.00904 1.88292 A3 2.32699 -0.01550 0.00000 -0.00353 -0.00376 2.32322 A4 2.19402 0.00721 0.00000 -0.00210 -0.00256 2.19146 A5 1.63555 -0.00343 0.00000 -0.00292 -0.00274 1.63281 A6 2.08232 -0.00234 0.00000 -0.00546 -0.00549 2.07683 A7 2.17513 0.01543 0.00000 -0.00134 -0.00114 2.17399 A8 2.01043 -0.00580 0.00000 0.00603 0.00588 2.01631 A9 1.99897 -0.00343 0.00000 -0.00176 -0.00179 1.99718 A10 0.95979 0.00490 0.00000 -0.02524 -0.02500 0.93478 A11 1.90110 0.01230 0.00000 0.00312 0.00317 1.90426 A12 2.27099 -0.00857 0.00000 -0.00658 -0.00664 2.26435 A13 2.16700 0.00450 0.00000 0.00642 0.00635 2.17335 A14 1.63556 -0.00118 0.00000 0.00504 0.00487 1.64043 A15 2.11110 -0.00370 0.00000 0.00344 0.00340 2.11450 A16 0.92232 -0.00212 0.00000 -0.02610 -0.02586 0.89646 A17 1.62724 -0.00009 0.00000 0.00569 0.00553 1.63278 A18 2.18869 0.00640 0.00000 0.00568 0.00558 2.19428 A19 2.27200 -0.00913 0.00000 -0.00664 -0.00672 2.26528 A20 1.90489 0.01353 0.00000 0.00272 0.00278 1.90767 A21 2.10534 -0.00404 0.00000 0.00343 0.00339 2.10872 A22 2.25309 0.00781 0.00000 -0.00164 -0.00142 2.25167 A23 1.95930 -0.00075 0.00000 -0.00182 -0.00186 1.95744 A24 1.96551 -0.00132 0.00000 0.00677 0.00662 1.97213 A25 1.00683 0.00730 0.00000 0.02536 0.02567 1.03250 A26 1.61317 0.00012 0.00000 0.00022 0.00038 1.61355 A27 2.14632 0.00405 0.00000 -0.00210 -0.00254 2.14378 A28 2.22268 -0.00294 0.00000 -0.00158 -0.00185 2.22083 A29 1.94553 0.00613 0.00000 0.00774 0.00771 1.95324 A30 2.11468 -0.00351 0.00000 -0.00679 -0.00681 2.10787 D1 1.05396 0.00660 0.00000 0.02429 0.02447 1.07843 D2 -1.59773 -0.00627 0.00000 0.01778 0.01786 -1.57987 D3 -3.10371 0.00477 0.00000 0.01519 0.01548 -3.08823 D4 0.52778 -0.00811 0.00000 0.00868 0.00887 0.53665 D5 0.04014 -0.00332 0.00000 -0.01004 -0.00997 0.03017 D6 -2.61155 -0.01619 0.00000 -0.01655 -0.01658 -2.62813 D7 3.01653 0.00677 0.00000 0.00391 0.00393 3.02045 D8 0.68192 0.01470 0.00000 0.02003 0.01998 0.70190 D9 -1.58976 0.01684 0.00000 0.03016 0.03023 -1.55953 D10 1.48704 -0.01113 0.00000 -0.02754 -0.02759 1.45945 D11 -0.84756 -0.00321 0.00000 -0.01142 -0.01154 -0.85910 D12 -3.11924 -0.00106 0.00000 -0.00129 -0.00129 -3.12053 D13 -0.79228 -0.00944 0.00000 -0.01540 -0.01536 -0.80764 D14 -3.12689 -0.00151 0.00000 0.00072 0.00070 -3.12619 D15 0.88462 0.00064 0.00000 0.01085 0.01095 0.89556 D16 -1.08453 -0.01015 0.00000 0.02022 0.02033 -1.06420 D17 3.12199 -0.00815 0.00000 0.01439 0.01435 3.13634 D18 -0.02223 0.00523 0.00000 0.00358 0.00367 -0.01856 D19 1.56998 0.00201 0.00000 0.02862 0.02877 1.59875 D20 -0.50668 0.00401 0.00000 0.02278 0.02279 -0.48390 D21 2.63228 0.01739 0.00000 0.01198 0.01211 2.64439 D22 3.11298 -0.00213 0.00000 -0.00165 -0.00165 3.11133 D23 -0.72382 -0.01399 0.00000 0.00345 0.00362 -0.72020 D24 1.57604 -0.01526 0.00000 0.01806 0.01816 1.59420 D25 -1.59617 0.01521 0.00000 -0.01885 -0.01895 -1.61512 D26 0.85021 0.00335 0.00000 -0.01374 -0.01368 0.83653 D27 -3.13311 0.00208 0.00000 0.00086 0.00086 -3.13225 D28 0.70475 0.01204 0.00000 -0.00471 -0.00487 0.69988 D29 -3.13205 0.00018 0.00000 0.00039 0.00040 -3.13165 D30 -0.83219 -0.00109 0.00000 0.01500 0.01494 -0.81725 D31 1.00762 0.00640 0.00000 -0.02032 -0.02045 0.98717 D32 -1.61415 -0.00593 0.00000 -0.02990 -0.03005 -1.64420 D33 0.01583 -0.00356 0.00000 -0.00189 -0.00198 0.01385 D34 -2.60594 -0.01589 0.00000 -0.01146 -0.01159 -2.61752 D35 3.10940 0.00538 0.00000 -0.01392 -0.01387 3.09553 D36 0.48763 -0.00694 0.00000 -0.02349 -0.02348 0.46415 D37 -1.12161 -0.00584 0.00000 -0.02159 -0.02176 -1.14337 D38 0.01613 0.00571 0.00000 0.00918 0.00912 0.02525 D39 3.13155 -0.00844 0.00000 -0.01833 -0.01860 3.11295 D40 1.49869 0.00666 0.00000 -0.01403 -0.01411 1.48457 D41 2.63642 0.01822 0.00000 0.01673 0.01677 2.65319 D42 -0.53134 0.00407 0.00000 -0.01077 -0.01095 -0.54229 Item Value Threshold Converged? Maximum Force 0.046860 0.000450 NO RMS Force 0.012869 0.000300 NO Maximum Displacement 0.122133 0.001800 NO RMS Displacement 0.045021 0.001200 NO Predicted change in Energy=-1.349313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260992 -0.241878 1.746285 2 6 0 0.411037 0.935229 1.217401 3 6 0 -0.205165 1.909489 0.370108 4 6 0 0.267023 -1.950703 -0.429798 5 6 0 -0.368371 -0.946358 -1.223170 6 6 0 0.173763 0.310299 -1.715518 7 1 0 0.442234 -0.764595 2.399965 8 1 0 1.490227 0.841584 1.086815 9 1 0 -1.445691 -0.908563 -1.053648 10 1 0 1.187114 0.693560 -1.574774 11 1 0 -0.551290 0.856778 -2.324064 12 1 0 -1.269619 -0.643521 1.624636 13 1 0 0.524185 2.685346 0.128288 14 1 0 -1.221077 1.945758 -0.027649 15 1 0 1.278530 -1.981363 -0.020378 16 1 0 -0.451908 -2.741061 -0.204499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454965 0.000000 3 C 2.554478 1.430662 0.000000 4 C 2.816775 3.326050 3.970377 0.000000 5 C 3.053766 3.178716 3.274299 1.428941 0.000000 6 C 3.532421 3.008131 2.655340 2.602672 1.454477 7 H 1.093186 2.070949 3.419088 3.073289 3.717152 8 H 2.162304 1.091087 2.128013 3.404880 3.462247 9 H 3.112492 3.464776 3.392257 2.099674 1.091231 10 H 3.741857 2.908082 2.683186 3.024841 2.287464 11 H 4.225998 3.670723 2.913171 3.484225 2.120549 12 H 1.092448 2.341559 3.037229 2.879356 3.002325 13 H 3.435558 2.064432 1.091963 4.676595 3.976477 14 H 2.975627 2.288038 1.091606 4.190295 3.243565 15 H 2.918396 3.284989 4.182410 1.091655 2.286968 16 H 3.176150 4.035045 4.692406 1.091919 2.065339 6 7 8 9 10 6 C 0.000000 7 H 4.262003 0.000000 8 H 3.141403 2.324320 0.000000 9 H 2.132213 3.938582 4.032891 0.000000 10 H 1.092510 4.298792 2.682880 3.125706 0.000000 11 H 1.093009 5.092385 3.975187 2.351667 1.900033 12 H 3.761616 1.883144 3.179864 2.697119 4.249652 13 H 3.027089 4.131504 2.291608 4.265392 2.703165 14 H 2.732985 4.000740 3.132475 3.041427 3.124256 15 H 3.057078 2.835132 3.039691 3.104823 3.095112 16 H 3.462000 3.389563 4.274895 2.250934 4.044833 11 12 13 14 15 11 H 0.000000 12 H 4.284755 0.000000 13 H 3.242582 4.066712 0.000000 14 H 2.628310 3.071933 1.901906 0.000000 15 H 4.087818 3.314959 4.729620 4.655144 0.000000 16 H 4.176946 2.900700 5.523532 4.752807 1.898804 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 -0.854944 -1.537439 -0.310651 2 6 0 -1.489324 -0.418684 0.369697 3 6 0 -1.742675 0.856387 -0.227630 4 6 0 1.808538 -0.842882 0.287409 5 6 0 1.499096 0.407703 -0.330778 6 6 0 0.781994 1.547794 0.218277 7 1 0 -0.846911 -2.387462 0.376700 8 1 0 -1.358794 -0.391755 1.452613 9 1 0 1.389606 0.316006 -1.412623 10 1 0 0.369972 1.647241 1.225216 11 1 0 0.728265 2.376576 -0.492288 12 1 0 -0.439869 -1.663289 -1.313307 13 1 0 -2.231240 1.503133 0.504084 14 1 0 -1.510322 1.214959 -1.232141 15 1 0 1.564775 -1.207287 1.287158 16 1 0 2.318408 -1.485398 -0.433350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1907669 2.7464751 1.8772026 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 211.8398133730 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) = -231.499721445 A.U. after 14 cycles Convg = 0.7848D-08 -V/T = 2.0063 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 0.064787563 0.023069665 -0.021342473 2 6 -0.080917033 -0.042878458 -0.025751249 3 6 0.045087353 -0.040711204 -0.012041605 4 6 -0.044391332 0.047079012 -0.001599265 5 6 0.053034758 0.030473523 0.035578608 6 6 -0.033406685 -0.018440293 0.034500740 7 1 -0.019092018 -0.008717191 -0.005543148 8 1 -0.008437979 0.012817269 0.025443442 9 1 0.005636628 -0.013351480 -0.027054583 10 1 -0.011498242 -0.017756306 -0.015027319 11 1 0.018415201 0.001972326 0.005342010 12 1 0.011064197 0.023838915 0.006966597 13 1 -0.020345101 -0.000056067 -0.010136509 14 1 0.011028152 0.003187362 0.023680736 15 1 -0.010572138 -0.001969476 -0.021982092 16 1 0.019606675 0.001442403 0.008966109 ------------------------------------------------------------------- Cartesian Forces: Max 0.080917033 RMS 0.027487841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050970524 RMS 0.012649648 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 --- 0.00420 0.00947 0.01046 0.01613 0.01624 Eigenvalues --- 0.02027 0.02190 0.02234 0.02326 0.02471 Eigenvalues --- 0.02768 0.02885 0.03201 0.03682 0.06152 Eigenvalues --- 0.06728 0.10017 0.10491 0.10991 0.11401 Eigenvalues --- 0.11900 0.12542 0.13678 0.13817 0.14560 Eigenvalues --- 0.14674 0.17699 0.21654 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34598 0.34598 0.35813 0.37332 Eigenvalues --- 0.38915 0.389501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D30 1 0.23944 0.23484 0.23443 0.23084 0.23009 D22 D23 D28 D29 D12 1 0.22983 0.22583 0.22549 0.22149 0.21570 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03884 -0.03884 0.01259 0.02326 2 R2 -0.65779 0.65779 -0.00083 0.00947 3 R3 0.00181 -0.00181 -0.01324 0.01046 4 R4 0.00136 -0.00136 -0.01463 0.01613 5 R5 -0.03841 0.03841 -0.00527 0.01624 6 R6 0.00004 -0.00004 -0.00498 0.02027 7 R7 0.65748 -0.65748 0.00261 0.02190 8 R8 -0.00175 0.00175 -0.00303 0.02234 9 R9 -0.00125 0.00125 0.00038 0.00420 10 R10 -0.04107 0.04107 0.00125 0.02471 11 R11 -0.00125 0.00125 0.00218 0.02768 12 R12 -0.00174 0.00174 0.00209 0.02885 13 R13 0.03215 -0.03215 0.00272 0.03201 14 R14 0.00003 -0.00003 -0.00315 0.03682 15 R15 0.00136 -0.00136 -0.02500 0.06152 16 R16 0.00182 -0.00182 -0.00096 0.06728 17 A1 0.08468 -0.08468 0.00955 0.10017 18 A2 0.00903 -0.00903 0.00119 0.10491 19 A3 0.00510 -0.00510 0.01434 0.10991 20 A4 -0.01155 0.01155 0.00545 0.11401 21 A5 -0.01069 0.01069 0.00332 0.11900 22 A6 -0.01553 0.01553 -0.00201 0.12542 23 A7 -0.01110 0.01110 -0.00730 0.13678 24 A8 0.02080 -0.02080 0.00014 0.13817 25 A9 -0.00515 0.00515 0.00257 0.14560 26 A10 -0.07585 0.07585 -0.00088 0.14674 27 A11 -0.00604 0.00604 0.00489 0.17699 28 A12 -0.00805 0.00805 0.00783 0.21654 29 A13 0.01734 -0.01734 -0.01201 0.34435 30 A14 0.01152 -0.01152 -0.00173 0.34436 31 A15 0.01357 -0.01357 -0.00022 0.34436 32 A16 -0.07276 0.07276 -0.00270 0.34436 33 A17 0.01321 -0.01321 -0.00127 0.34441 34 A18 0.01518 -0.01518 -0.00153 0.34441 35 A19 -0.00869 0.00869 0.00011 0.34441 36 A20 -0.00652 0.00652 -0.01872 0.34443 37 A21 0.01296 -0.01296 -0.00574 0.34598 38 A22 -0.00569 0.00569 -0.00574 0.34598 39 A23 -0.00794 0.00794 -0.03483 0.35813 40 A24 0.01855 -0.01855 0.00546 0.37332 41 A25 0.08603 -0.08603 0.00534 0.38915 42 A26 -0.00424 0.00424 0.00571 0.38950 43 A27 -0.01262 0.01262 0.000001000.00000 44 A28 0.00320 -0.00320 0.000001000.00000 45 A29 0.01266 -0.01266 0.000001000.00000 46 A30 -0.01934 0.01934 0.000001000.00000 47 D1 0.08289 -0.08289 0.000001000.00000 48 D2 0.07267 -0.07267 0.000001000.00000 49 D3 0.06319 -0.06319 0.000001000.00000 50 D4 0.05297 -0.05297 0.000001000.00000 51 D5 -0.01328 0.01328 0.000001000.00000 52 D6 -0.02350 0.02350 0.000001000.00000 53 D7 0.00628 -0.00628 0.000001000.00000 54 D8 0.04157 -0.04157 0.000001000.00000 55 D9 0.07838 -0.07838 0.000001000.00000 56 D10 -0.07481 0.07481 0.000001000.00000 57 D11 -0.03953 0.03953 0.000001000.00000 58 D12 -0.00272 0.00272 0.000001000.00000 59 D13 -0.03465 0.03465 0.000001000.00000 60 D14 0.00064 -0.00064 0.000001000.00000 61 D15 0.03744 -0.03744 0.000001000.00000 62 D16 0.06275 -0.06275 0.000001000.00000 63 D17 0.03592 -0.03592 0.000001000.00000 64 D18 -0.01037 0.01037 0.000001000.00000 65 D19 0.07922 -0.07922 0.000001000.00000 66 D20 0.05240 -0.05240 0.000001000.00000 67 D21 0.00610 -0.00610 0.000001000.00000 68 D22 -0.00328 0.00328 0.000001000.00000 69 D23 0.03106 -0.03106 0.000001000.00000 70 D24 0.07470 -0.07470 0.000001000.00000 71 D25 -0.07783 0.07783 0.000001000.00000 72 D26 -0.04350 0.04350 0.000001000.00000 73 D27 0.00015 -0.00015 0.000001000.00000 74 D28 -0.03449 0.03449 0.000001000.00000 75 D29 -0.00016 0.00016 0.000001000.00000 76 D30 0.04349 -0.04349 0.000001000.00000 77 D31 -0.06198 0.06198 0.000001000.00000 78 D32 -0.07863 0.07863 0.000001000.00000 79 D33 0.01100 -0.01100 0.000001000.00000 80 D34 -0.00565 0.00565 0.000001000.00000 81 D35 -0.03281 0.03281 0.000001000.00000 82 D36 -0.04946 0.04946 0.000001000.00000 83 D37 -0.07255 0.07255 0.000001000.00000 84 D38 0.01053 -0.01053 0.000001000.00000 85 D39 -0.06515 0.06515 0.000001000.00000 86 D40 -0.06203 0.06203 0.000001000.00000 87 D41 0.02105 -0.02105 0.000001000.00000 88 D42 -0.05463 0.05463 0.000001000.00000 RFO step: Lambda0=2.876992906D-02 Lambda=-2.69299402D-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)= 0.04131761 RMS(Int)= 0.00400551 Iteration 2 RMS(Cart)= 0.00609044 RMS(Int)= 0.00019372 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00019369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74949 -0.05097 0.00000 0.00177 0.00177 2.75126 R2 6.67531 -0.01843 0.00000 -0.23888 -0.23874 6.43657 R3 2.06582 -0.01143 0.00000 -0.00154 -0.00154 2.06428 R4 2.06443 -0.01976 0.00000 -0.00318 -0.00318 2.06124 R5 2.70356 -0.01766 0.00000 -0.01669 -0.01644 2.68712 R6 2.06186 -0.01249 0.00000 -0.00227 -0.00227 2.05959 R7 7.50292 -0.03590 0.00000 0.16863 0.16831 7.67124 R8 2.06351 -0.01138 0.00000 -0.00265 -0.00265 2.06087 R9 2.06284 -0.01879 0.00000 -0.00383 -0.00383 2.05901 R10 2.70031 -0.03147 0.00000 -0.01984 -0.01958 2.68073 R11 2.06293 -0.01798 0.00000 -0.00368 -0.00368 2.05924 R12 2.06343 -0.01210 0.00000 -0.00277 -0.00277 2.06066 R13 2.74856 -0.03475 0.00000 0.00234 0.00238 2.75095 R14 2.06213 -0.01023 0.00000 -0.00186 -0.00186 2.06026 R15 2.06454 -0.01883 0.00000 -0.00302 -0.00302 2.06152 R16 2.06549 -0.01420 0.00000 -0.00203 -0.00203 2.06345 A1 1.00090 -0.00231 0.00000 0.02215 0.02255 1.02344 A2 1.88292 0.01689 0.00000 0.01389 0.01387 1.89679 A3 2.32322 -0.01532 0.00000 -0.00833 -0.00864 2.31458 A4 2.19146 0.00725 0.00000 -0.00091 -0.00151 2.18995 A5 1.63281 -0.00408 0.00000 -0.00167 -0.00134 1.63147 A6 2.07683 -0.00172 0.00000 -0.00613 -0.00617 2.07066 A7 2.17399 0.01470 0.00000 -0.00186 -0.00164 2.17235 A8 2.01631 -0.00626 0.00000 0.00665 0.00642 2.02273 A9 1.99718 -0.00258 0.00000 0.00036 0.00035 1.99753 A10 0.93478 0.00457 0.00000 -0.02451 -0.02431 0.91048 A11 1.90426 0.01236 0.00000 0.00718 0.00724 1.91150 A12 2.26435 -0.00814 0.00000 -0.00939 -0.00939 2.25496 A13 2.17335 0.00448 0.00000 0.00824 0.00830 2.18165 A14 1.64043 -0.00078 0.00000 0.00612 0.00585 1.64627 A15 2.11450 -0.00407 0.00000 0.00216 0.00210 2.11660 A16 0.89646 -0.00241 0.00000 -0.02670 -0.02649 0.86997 A17 1.63278 0.00047 0.00000 0.00691 0.00666 1.63944 A18 2.19428 0.00633 0.00000 0.00754 0.00756 2.20184 A19 2.26528 -0.00874 0.00000 -0.00944 -0.00947 2.25580 A20 1.90767 0.01370 0.00000 0.00681 0.00690 1.91457 A21 2.10872 -0.00450 0.00000 0.00230 0.00222 2.11095 A22 2.25167 0.00757 0.00000 -0.00396 -0.00370 2.24797 A23 1.95744 0.00011 0.00000 0.00127 0.00123 1.95867 A24 1.97213 -0.00211 0.00000 0.00854 0.00829 1.98042 A25 1.03250 0.00728 0.00000 0.02591 0.02623 1.05874 A26 1.61355 -0.00035 0.00000 0.00258 0.00289 1.61644 A27 2.14378 0.00444 0.00000 -0.00023 -0.00080 2.14298 A28 2.22083 -0.00321 0.00000 -0.00401 -0.00439 2.21644 A29 1.95324 0.00560 0.00000 0.01017 0.01007 1.96331 A30 2.10787 -0.00305 0.00000 -0.00777 -0.00783 2.10004 D1 1.07843 0.00517 0.00000 0.02547 0.02572 1.10415 D2 -1.57987 -0.00744 0.00000 0.01295 0.01310 -1.56677 D3 -3.08823 0.00445 0.00000 0.01643 0.01679 -3.07144 D4 0.53665 -0.00816 0.00000 0.00391 0.00417 0.54082 D5 0.03017 -0.00342 0.00000 -0.01415 -0.01402 0.01614 D6 -2.62813 -0.01602 0.00000 -0.02667 -0.02664 -2.65478 D7 3.02045 0.00678 0.00000 0.00609 0.00613 3.02658 D8 0.70190 0.01418 0.00000 0.02600 0.02600 0.72790 D9 -1.55953 0.01592 0.00000 0.03420 0.03433 -1.52520 D10 1.45945 -0.01032 0.00000 -0.02978 -0.02987 1.42958 D11 -0.85910 -0.00293 0.00000 -0.00987 -0.01000 -0.86910 D12 -3.12053 -0.00119 0.00000 -0.00167 -0.00166 -3.12219 D13 -0.80764 -0.00881 0.00000 -0.01891 -0.01891 -0.82655 D14 -3.12619 -0.00142 0.00000 0.00100 0.00096 -3.12523 D15 0.89556 0.00032 0.00000 0.00920 0.00930 0.90486 D16 -1.06420 -0.01051 0.00000 0.01926 0.01951 -1.04468 D17 3.13634 -0.00793 0.00000 0.01327 0.01333 -3.13352 D18 -0.01856 0.00526 0.00000 0.00916 0.00928 -0.00928 D19 1.59875 0.00102 0.00000 0.03320 0.03347 1.63222 D20 -0.48390 0.00359 0.00000 0.02721 0.02728 -0.45661 D21 2.64439 0.01678 0.00000 0.02310 0.02323 2.66762 D22 3.11133 -0.00210 0.00000 -0.00202 -0.00203 3.10930 D23 -0.72020 -0.01409 0.00000 -0.00154 -0.00134 -0.72154 D24 1.59420 -0.01537 0.00000 0.01453 0.01472 1.60892 D25 -1.61512 0.01536 0.00000 -0.01507 -0.01526 -1.63038 D26 0.83653 0.00337 0.00000 -0.01459 -0.01456 0.82197 D27 -3.13225 0.00209 0.00000 0.00148 0.00149 -3.13076 D28 0.69988 0.01209 0.00000 0.00011 -0.00010 0.69978 D29 -3.13165 0.00010 0.00000 0.00058 0.00060 -3.13106 D30 -0.81725 -0.00118 0.00000 0.01666 0.01665 -0.80060 D31 0.98717 0.00724 0.00000 -0.01908 -0.01936 0.96782 D32 -1.64420 -0.00475 0.00000 -0.03545 -0.03573 -1.67993 D33 0.01385 -0.00337 0.00000 -0.00605 -0.00618 0.00767 D34 -2.61752 -0.01536 0.00000 -0.02241 -0.02255 -2.64008 D35 3.09553 0.00563 0.00000 -0.01249 -0.01256 3.08296 D36 0.46415 -0.00636 0.00000 -0.02886 -0.02893 0.43522 D37 -1.14337 -0.00479 0.00000 -0.02319 -0.02346 -1.16683 D38 0.02525 0.00564 0.00000 0.01280 0.01270 0.03795 D39 3.11295 -0.00852 0.00000 -0.02218 -0.02251 3.09044 D40 1.48457 0.00783 0.00000 -0.00844 -0.00862 1.47595 D41 2.65319 0.01826 0.00000 0.02755 0.02754 2.68073 D42 -0.54229 0.00410 0.00000 -0.00743 -0.00767 -0.54997 Item Value Threshold Converged? Maximum Force 0.050971 0.000450 NO RMS Force 0.012650 0.000300 NO Maximum Displacement 0.127246 0.001800 NO RMS Displacement 0.045040 0.001200 NO Predicted change in Energy=-2.125536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257330 -0.229445 1.686999 2 6 0 0.411831 0.963451 1.188125 3 6 0 -0.207467 1.953897 0.377284 4 6 0 0.266629 -1.993947 -0.440552 5 6 0 -0.370291 -0.973921 -1.193046 6 6 0 0.173395 0.296622 -1.650537 7 1 0 0.432771 -0.771434 2.337602 8 1 0 1.491157 0.884809 1.058791 9 1 0 -1.447571 -0.950653 -1.027036 10 1 0 1.191663 0.662794 -1.512207 11 1 0 -0.537938 0.861294 -2.256728 12 1 0 -1.270371 -0.614357 1.563089 13 1 0 0.516399 2.733633 0.137792 14 1 0 -1.228328 1.994231 -0.001397 15 1 0 1.283215 -2.029681 -0.049742 16 1 0 -0.447763 -2.787292 -0.218438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455903 0.000000 3 C 2.546531 1.421962 0.000000 4 C 2.813267 3.379330 4.059445 0.000000 5 C 2.976854 3.167822 3.326344 1.418579 0.000000 6 C 3.406085 2.925665 2.646446 2.592192 1.455738 7 H 1.092372 2.081241 3.417628 3.039784 3.626484 8 H 2.166429 1.089888 2.119605 3.469112 3.462750 9 H 3.050049 3.468156 3.456353 2.090672 1.090245 10 H 3.623616 2.826716 2.682292 3.010383 2.284820 11 H 4.101394 3.574843 2.870715 3.478250 2.127802 12 H 1.090763 2.336639 3.021891 2.877536 2.921594 13 H 3.431986 2.060989 1.090563 4.769369 4.037735 14 H 2.956053 2.273234 1.089579 4.281742 3.311522 15 H 2.937754 3.354171 4.274737 1.089705 2.270651 16 H 3.195237 4.096999 4.784506 1.090452 2.060140 6 7 8 9 10 6 C 0.000000 7 H 4.136820 0.000000 8 H 3.069678 2.344926 0.000000 9 H 2.138219 3.858574 4.044220 0.000000 10 H 1.090911 4.177794 2.597888 3.131160 0.000000 11 H 1.091933 4.971513 3.887216 2.371229 1.893471 12 H 3.638920 1.877562 3.182429 2.617870 4.141278 13 H 3.042170 4.139040 2.283975 4.334508 2.732554 14 H 2.750704 3.984855 3.122566 3.126074 3.148275 15 H 3.034127 2.829462 3.125114 3.094608 3.065389 16 H 3.456482 3.372295 4.344543 2.242029 4.032946 11 12 13 14 15 11 H 0.000000 12 H 4.159929 0.000000 13 H 3.217298 4.053771 0.000000 14 H 2.616620 3.042058 1.900043 0.000000 15 H 4.067569 3.335442 4.828285 4.743633 0.000000 16 H 4.180304 2.927828 5.615792 4.849676 1.897029 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 -0.678149 -1.556577 -0.308920 2 6 0 -1.448580 -0.525574 0.371611 3 6 0 -1.860732 0.697179 -0.225868 4 6 0 1.926367 -0.673171 0.283162 5 6 0 1.458901 0.515634 -0.333753 6 6 0 0.602890 1.554803 0.219912 7 1 0 -0.566619 -2.410682 0.362900 8 1 0 -1.333413 -0.482198 1.454528 9 1 0 1.371866 0.412066 -1.415572 10 1 0 0.200104 1.603010 1.232595 11 1 0 0.449253 2.383343 -0.474519 12 1 0 -0.266969 -1.626977 -1.316759 13 1 0 -2.414536 1.290305 0.502714 14 1 0 -1.679736 1.065890 -1.235063 15 1 0 1.735205 -1.049731 1.287710 16 1 0 2.500666 -1.258788 -0.435393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3590912 2.6994543 1.8877015 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 212.5561050852 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) = -231.501780526 A.U. after 14 cycles Convg = 0.7321D-08 -V/T = 2.0060 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 0.064002525 0.024619049 -0.015062793 2 6 -0.077896840 -0.047658105 -0.019978835 3 6 0.042282271 -0.040885837 -0.015767943 4 6 -0.041336235 0.046161757 0.002511200 5 6 0.049775093 0.034403820 0.031297116 6 6 -0.033181899 -0.018013302 0.027123555 7 1 -0.017938125 -0.007275107 -0.005673015 8 1 -0.007926041 0.010940809 0.025487434 9 1 0.005345966 -0.011107650 -0.027097352 10 1 -0.010999424 -0.016885431 -0.014536091 11 1 0.017479084 0.000714076 0.004614813 12 1 0.010525351 0.022734379 0.006739454 13 1 -0.019785420 0.000632311 -0.010021580 14 1 0.010234199 0.003098513 0.022246824 15 1 -0.009797496 -0.001927634 -0.020560398 16 1 0.019216991 0.000448353 0.008677609 ------------------------------------------------------------------- Cartesian Forces: Max 0.077896840 RMS 0.026550014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054159941 RMS 0.012300098 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 --- 0.00420 0.00952 0.01151 0.01604 0.01618 Eigenvalues --- 0.01987 0.02139 0.02287 0.02422 0.02513 Eigenvalues --- 0.02706 0.02835 0.03265 0.03750 0.06231 Eigenvalues --- 0.06637 0.09796 0.10466 0.11149 0.11321 Eigenvalues --- 0.11835 0.12437 0.13703 0.13885 0.14620 Eigenvalues --- 0.14732 0.17695 0.21535 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34445 0.34598 0.34598 0.35692 0.37353 Eigenvalues --- 0.38918 0.389521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D30 1 0.24520 0.24014 0.23967 0.23650 0.23553 D22 D23 D28 D29 D12 1 0.23462 0.23097 0.23048 0.22684 0.20980 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03731 0.03731 -0.01948 0.02422 2 R2 -0.65390 -0.65390 -0.00032 0.00952 3 R3 0.00190 0.00190 -0.01074 0.01151 4 R4 0.00152 0.00152 -0.01610 0.01604 5 R5 -0.03877 -0.03877 0.00122 0.01618 6 R6 0.00014 0.00014 -0.00486 0.01987 7 R7 0.65629 0.65629 0.00304 0.02139 8 R8 -0.00165 -0.00165 -0.00268 0.02287 9 R9 -0.00109 -0.00109 0.00022 0.00420 10 R10 -0.04138 -0.04138 0.00051 0.02513 11 R11 -0.00110 -0.00110 0.00157 0.02706 12 R12 -0.00164 -0.00164 0.00278 0.02835 13 R13 0.03075 0.03075 0.00325 0.03265 14 R14 0.00011 0.00011 -0.00379 0.03750 15 R15 0.00151 0.00151 -0.02350 0.06231 16 R16 0.00193 0.00193 0.00017 0.06637 17 A1 0.08807 0.08807 0.00961 0.09796 18 A2 0.00995 0.00995 0.00008 0.10466 19 A3 0.00281 0.00281 0.01408 0.11149 20 A4 -0.01261 -0.01261 0.00450 0.11321 21 A5 -0.00813 -0.00813 0.00271 0.11835 22 A6 -0.01637 -0.01637 -0.00333 0.12437 23 A7 -0.01454 -0.01454 -0.00698 0.13703 24 A8 0.02253 0.02253 -0.00110 0.13885 25 A9 -0.00137 -0.00137 0.00276 0.14620 26 A10 -0.07365 -0.07365 -0.00016 0.14732 27 A11 -0.00489 -0.00489 0.00442 0.17695 28 A12 -0.00808 -0.00808 0.00769 0.21535 29 A13 0.01995 0.01995 -0.01131 0.34435 30 A14 0.01128 0.01128 0.00010 0.34436 31 A15 0.01237 0.01237 -0.00009 0.34436 32 A16 -0.07017 -0.07017 -0.00210 0.34436 33 A17 0.01300 0.01300 0.00096 0.34441 34 A18 0.01768 0.01768 -0.00116 0.34441 35 A19 -0.00892 -0.00892 0.00006 0.34441 36 A20 -0.00497 -0.00497 -0.01768 0.34445 37 A21 0.01178 0.01178 -0.00612 0.34598 38 A22 -0.01000 -0.01000 -0.00463 0.34598 39 A23 -0.00369 -0.00369 -0.03356 0.35692 40 A24 0.02063 0.02063 0.00848 0.37353 41 A25 0.08951 0.08951 0.00528 0.38918 42 A26 -0.00145 -0.00145 0.00567 0.38952 43 A27 -0.01333 -0.01333 0.000001000.00000 44 A28 0.00204 0.00204 0.000001000.00000 45 A29 0.01211 0.01211 0.000001000.00000 46 A30 -0.02044 -0.02044 0.000001000.00000 47 D1 0.08867 0.08867 0.000001000.00000 48 D2 0.07197 0.07197 0.000001000.00000 49 D3 0.07155 0.07155 0.000001000.00000 50 D4 0.05484 0.05484 0.000001000.00000 51 D5 -0.01309 -0.01309 0.000001000.00000 52 D6 -0.02979 -0.02979 0.000001000.00000 53 D7 0.00774 0.00774 0.000001000.00000 54 D8 0.04356 0.04356 0.000001000.00000 55 D9 0.07965 0.07965 0.000001000.00000 56 D10 -0.07465 -0.07465 0.000001000.00000 57 D11 -0.03883 -0.03883 0.000001000.00000 58 D12 -0.00274 -0.00274 0.000001000.00000 59 D13 -0.03560 -0.03560 0.000001000.00000 60 D14 0.00022 0.00022 0.000001000.00000 61 D15 0.03631 0.03631 0.000001000.00000 62 D16 0.06117 0.06117 0.000001000.00000 63 D17 0.02998 0.02998 0.000001000.00000 64 D18 -0.01002 -0.01002 0.000001000.00000 65 D19 0.08342 0.08342 0.000001000.00000 66 D20 0.05223 0.05223 0.000001000.00000 67 D21 0.01222 0.01222 0.000001000.00000 68 D22 -0.00285 -0.00285 0.000001000.00000 69 D23 0.03100 0.03100 0.000001000.00000 70 D24 0.07619 0.07619 0.000001000.00000 71 D25 -0.07900 -0.07900 0.000001000.00000 72 D26 -0.04515 -0.04515 0.000001000.00000 73 D27 0.00004 0.00004 0.000001000.00000 74 D28 -0.03412 -0.03412 0.000001000.00000 75 D29 -0.00027 -0.00027 0.000001000.00000 76 D30 0.04492 0.04492 0.000001000.00000 77 D31 -0.05979 -0.05979 0.000001000.00000 78 D32 -0.08250 -0.08250 0.000001000.00000 79 D33 0.01059 0.01059 0.000001000.00000 80 D34 -0.01212 -0.01212 0.000001000.00000 81 D35 -0.02631 -0.02631 0.000001000.00000 82 D36 -0.04902 -0.04902 0.000001000.00000 83 D37 -0.07776 -0.07776 0.000001000.00000 84 D38 0.00970 0.00970 0.000001000.00000 85 D39 -0.07378 -0.07378 0.000001000.00000 86 D40 -0.06048 -0.06048 0.000001000.00000 87 D41 0.02698 0.02698 0.000001000.00000 88 D42 -0.05650 -0.05650 0.000001000.00000 RFO step: Lambda0=3.505173944D-02 Lambda=-2.51023254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.04138819 RMS(Int)= 0.00430199 Iteration 2 RMS(Cart)= 0.00652572 RMS(Int)= 0.00024331 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00024327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75126 -0.05416 0.00000 -0.00228 -0.00232 2.74893 R2 6.43657 -0.01146 0.00000 -0.24179 -0.24154 6.19503 R3 2.06428 -0.01110 0.00000 -0.00202 -0.00202 2.06226 R4 2.06124 -0.01856 0.00000 -0.00383 -0.00383 2.05741 R5 2.68712 -0.01194 0.00000 -0.01674 -0.01645 2.67067 R6 2.05959 -0.01166 0.00000 -0.00267 -0.00267 2.05692 R7 7.67124 -0.03823 0.00000 0.16249 0.16209 7.83333 R8 2.06087 -0.01048 0.00000 -0.00300 -0.00300 2.05787 R9 2.05901 -0.01721 0.00000 -0.00434 -0.00434 2.05466 R10 2.68073 -0.02431 0.00000 -0.02030 -0.01999 2.66074 R11 2.05924 -0.01645 0.00000 -0.00417 -0.00417 2.05507 R12 2.06066 -0.01115 0.00000 -0.00314 -0.00314 2.05752 R13 2.75095 -0.03606 0.00000 -0.00040 -0.00038 2.75057 R14 2.06026 -0.00965 0.00000 -0.00223 -0.00223 2.05804 R15 2.06152 -0.01778 0.00000 -0.00366 -0.00366 2.05786 R16 2.06345 -0.01358 0.00000 -0.00256 -0.00256 2.06089 A1 1.02344 -0.00160 0.00000 0.02270 0.02319 1.04663 A2 1.89679 0.01569 0.00000 0.01675 0.01667 1.91345 A3 2.31458 -0.01492 0.00000 -0.01172 -0.01210 2.30248 A4 2.18995 0.00740 0.00000 -0.00005 -0.00077 2.18918 A5 1.63147 -0.00471 0.00000 -0.00059 -0.00014 1.63133 A6 2.07066 -0.00110 0.00000 -0.00656 -0.00662 2.06403 A7 2.17235 0.01371 0.00000 -0.00255 -0.00229 2.17006 A8 2.02273 -0.00648 0.00000 0.00705 0.00674 2.02947 A9 1.99753 -0.00191 0.00000 0.00232 0.00229 1.99981 A10 0.91048 0.00438 0.00000 -0.02338 -0.02322 0.88726 A11 1.91150 0.01210 0.00000 0.00965 0.00973 1.92123 A12 2.25496 -0.00759 0.00000 -0.01084 -0.01082 2.24414 A13 2.18165 0.00438 0.00000 0.00996 0.01010 2.19175 A14 1.64627 -0.00044 0.00000 0.00653 0.00620 1.65248 A15 2.11660 -0.00432 0.00000 0.00121 0.00111 2.11771 A16 0.86997 -0.00263 0.00000 -0.02678 -0.02661 0.84337 A17 1.63944 0.00094 0.00000 0.00753 0.00722 1.64666 A18 2.20184 0.00623 0.00000 0.00942 0.00953 2.21137 A19 2.25580 -0.00823 0.00000 -0.01092 -0.01094 2.24486 A20 1.91457 0.01361 0.00000 0.00938 0.00951 1.92408 A21 2.11095 -0.00487 0.00000 0.00142 0.00131 2.11225 A22 2.24797 0.00725 0.00000 -0.00566 -0.00534 2.24263 A23 1.95867 0.00082 0.00000 0.00398 0.00391 1.96258 A24 1.98042 -0.00284 0.00000 0.00953 0.00918 1.98960 A25 1.05874 0.00710 0.00000 0.02717 0.02753 1.08627 A26 1.61644 -0.00087 0.00000 0.00454 0.00495 1.62139 A27 2.14298 0.00502 0.00000 0.00140 0.00073 2.14371 A28 2.21644 -0.00351 0.00000 -0.00602 -0.00651 2.20994 A29 1.96331 0.00505 0.00000 0.01140 0.01122 1.97453 A30 2.10004 -0.00260 0.00000 -0.00856 -0.00866 2.09138 D1 1.10415 0.00332 0.00000 0.02672 0.02701 1.13116 D2 -1.56677 -0.00871 0.00000 0.00922 0.00940 -1.55737 D3 -3.07144 0.00397 0.00000 0.01885 0.01927 -3.05217 D4 0.54082 -0.00806 0.00000 0.00135 0.00167 0.54249 D5 0.01614 -0.00352 0.00000 -0.01678 -0.01660 -0.00046 D6 -2.65478 -0.01555 0.00000 -0.03428 -0.03421 -2.68899 D7 3.02658 0.00657 0.00000 0.00757 0.00763 3.03421 D8 0.72790 0.01339 0.00000 0.03015 0.03016 0.75806 D9 -1.52520 0.01466 0.00000 0.03674 0.03691 -1.48829 D10 1.42958 -0.00933 0.00000 -0.03110 -0.03121 1.39838 D11 -0.86910 -0.00251 0.00000 -0.00852 -0.00868 -0.87778 D12 -3.12219 -0.00123 0.00000 -0.00193 -0.00193 -3.12412 D13 -0.82655 -0.00812 0.00000 -0.02135 -0.02135 -0.84790 D14 -3.12523 -0.00130 0.00000 0.00123 0.00117 -3.12406 D15 0.90486 -0.00002 0.00000 0.00782 0.00792 0.91278 D16 -1.04468 -0.01065 0.00000 0.01873 0.01910 -1.02558 D17 -3.13352 -0.00767 0.00000 0.01198 0.01212 -3.12140 D18 -0.00928 0.00521 0.00000 0.01317 0.01331 0.00403 D19 1.63222 0.00006 0.00000 0.03716 0.03753 1.66975 D20 -0.45661 0.00304 0.00000 0.03041 0.03055 -0.42606 D21 2.66762 0.01593 0.00000 0.03161 0.03174 2.69937 D22 3.10930 -0.00207 0.00000 -0.00253 -0.00255 3.10675 D23 -0.72154 -0.01398 0.00000 -0.00482 -0.00458 -0.72612 D24 1.60892 -0.01521 0.00000 0.01278 0.01304 1.62195 D25 -1.63038 0.01524 0.00000 -0.01328 -0.01354 -1.64392 D26 0.82197 0.00333 0.00000 -0.01556 -0.01557 0.80640 D27 -3.13076 0.00211 0.00000 0.00204 0.00205 -3.12871 D28 0.69978 0.01192 0.00000 0.00289 0.00265 0.70243 D29 -3.13106 0.00001 0.00000 0.00061 0.00062 -3.13043 D30 -0.80060 -0.00122 0.00000 0.01821 0.01824 -0.78236 D31 0.96782 0.00787 0.00000 -0.01822 -0.01863 0.94919 D32 -1.67993 -0.00362 0.00000 -0.04022 -0.04060 -1.72053 D33 0.00767 -0.00307 0.00000 -0.00869 -0.00886 -0.00119 D34 -2.64008 -0.01457 0.00000 -0.03069 -0.03083 -2.67091 D35 3.08296 0.00581 0.00000 -0.01061 -0.01077 3.07220 D36 0.43522 -0.00568 0.00000 -0.03261 -0.03274 0.40248 D37 -1.16683 -0.00352 0.00000 -0.02527 -0.02559 -1.19242 D38 0.03795 0.00553 0.00000 0.01484 0.01470 0.05264 D39 3.09044 -0.00854 0.00000 -0.02712 -0.02750 3.06294 D40 1.47595 0.00896 0.00000 -0.00438 -0.00461 1.47134 D41 2.68073 0.01801 0.00000 0.03573 0.03568 2.71641 D42 -0.54997 0.00394 0.00000 -0.00623 -0.00652 -0.55649 Item Value Threshold Converged? Maximum Force 0.054160 0.000450 NO RMS Force 0.012300 0.000300 NO Maximum Displacement 0.126244 0.001800 NO RMS Displacement 0.045142 0.001200 NO Predicted change in Energy=-1.187926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252466 -0.214389 1.628071 2 6 0 0.413053 0.991095 1.159064 3 6 0 -0.210310 1.996105 0.385329 4 6 0 0.265601 -2.035450 -0.453074 5 6 0 -0.373449 -1.000692 -1.162553 6 6 0 0.173455 0.280491 -1.584520 7 1 0 0.421602 -0.776754 2.276391 8 1 0 1.492590 0.928317 1.034807 9 1 0 -1.450922 -0.991785 -1.004317 10 1 0 1.198005 0.624815 -1.451845 11 1 0 -0.520877 0.864229 -2.189922 12 1 0 -1.271215 -0.577927 1.504221 13 1 0 0.505049 2.781661 0.146508 14 1 0 -1.237307 2.039767 0.031002 15 1 0 1.288536 -2.075746 -0.086155 16 1 0 -0.441346 -2.833738 -0.233008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454673 0.000000 3 C 2.536231 1.413256 0.000000 4 C 2.813507 3.432303 4.145219 0.000000 5 C 2.901808 3.158434 3.376883 1.408002 0.000000 6 C 3.278270 2.844226 2.640248 2.579194 1.455538 7 H 1.091303 2.091359 3.415285 3.009756 3.536749 8 H 2.168631 1.088476 2.112311 3.535988 3.468656 9 H 2.995014 3.476555 3.521039 2.083160 1.089066 10 H 3.506281 2.750846 2.690538 2.990640 2.279349 11 H 3.976498 3.479085 2.830108 3.470350 2.134280 12 H 1.088737 2.327599 3.000513 2.883952 2.845416 13 H 3.427123 2.059092 1.088977 4.860184 4.097754 14 H 2.932876 2.257416 1.087280 4.370407 3.378641 15 H 2.962753 3.423821 4.364493 1.087497 2.253125 16 H 3.218739 4.158992 4.874741 1.088792 2.056386 6 7 8 9 10 6 C 0.000000 7 H 4.010733 0.000000 8 H 3.003443 2.365548 0.000000 9 H 2.143344 3.783600 4.063137 0.000000 10 H 1.088974 4.057948 2.522366 3.135361 0.000000 11 H 1.090577 4.850675 3.802241 2.390697 1.885904 12 H 3.516287 1.871205 3.182411 2.548791 4.035091 13 H 3.059781 4.147973 2.280175 4.403307 2.772526 14 H 2.774025 3.965671 3.113725 3.210580 3.183028 15 H 3.006719 2.832062 3.212879 3.085875 3.027596 16 H 3.450071 3.357521 4.415940 2.237622 4.016793 11 12 13 14 15 11 H 0.000000 12 H 4.036027 0.000000 13 H 3.191860 4.035508 0.000000 14 H 2.612981 3.003972 1.897248 0.000000 15 H 4.042680 3.365275 4.925686 4.830224 0.000000 16 H 4.184591 2.965692 5.707223 4.945130 1.894363 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 -0.560196 -1.537633 -0.306051 2 6 0 -1.420927 -0.582367 0.374157 3 6 0 -1.943901 0.586307 -0.224167 4 6 0 2.009902 -0.553067 0.277943 5 6 0 1.431033 0.572928 -0.338106 6 6 0 0.483178 1.524969 0.222053 7 1 0 -0.372107 -2.391516 0.346979 8 1 0 -1.323617 -0.531927 1.457101 9 1 0 1.365689 0.467369 -1.420073 10 1 0 0.101539 1.538083 1.241879 11 1 0 0.256568 2.351320 -0.452596 12 1 0 -0.165704 -1.567632 -1.320360 13 1 0 -2.539888 1.141677 0.498491 14 1 0 -1.803352 0.949388 -1.239350 15 1 0 1.860597 -0.925625 1.288664 16 1 0 2.625736 -1.097964 -0.435712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774169 2.6390602 1.8970496 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 213.3655795976 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) = -231.502870206 A.U. after 14 cycles Convg = 0.4835D-08 -V/T = 2.0056 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 0.062414344 0.025688331 -0.007127538 2 6 -0.073826724 -0.052351470 -0.013932764 3 6 0.039059835 -0.040007733 -0.019337248 4 6 -0.037879128 0.044162929 0.006293614 5 6 0.045923643 0.037898292 0.026962786 6 6 -0.032674174 -0.016776378 0.017963349 7 1 -0.016585648 -0.005761342 -0.005621039 8 1 -0.007367165 0.009172812 0.025073151 9 1 0.005090776 -0.008907537 -0.026611275 10 1 -0.010401649 -0.015751157 -0.013693378 11 1 0.016375997 -0.000511959 0.003650708 12 1 0.009883899 0.021272948 0.006273137 13 1 -0.019028836 0.001245310 -0.009688272 14 1 0.009363304 0.002942392 0.020453256 15 1 -0.008953563 -0.001825051 -0.018799922 16 1 0.018605090 -0.000490386 0.008141433 ------------------------------------------------------------------- Cartesian Forces: Max 0.073826724 RMS 0.025420518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056599551 RMS 0.011938956 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 --- 0.00420 0.00687 0.00959 0.01597 0.01609 Eigenvalues --- 0.01941 0.02084 0.02302 0.02471 0.02552 Eigenvalues --- 0.02705 0.03035 0.03344 0.03832 0.06372 Eigenvalues --- 0.06552 0.09563 0.10447 0.11232 0.11274 Eigenvalues --- 0.11756 0.12328 0.13751 0.13968 0.14708 Eigenvalues --- 0.14818 0.17690 0.21381 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.34598 0.35550 0.37666 Eigenvalues --- 0.38931 0.389541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D30 1 0.25090 0.24563 0.24450 0.24240 0.24062 D22 D23 D28 D29 D12 1 0.23923 0.23599 0.23535 0.23212 0.20408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03586 -0.00010 0.00043 0.00420 2 R2 -0.64783 0.02358 -0.02459 0.00687 3 R3 0.00207 0.00002 0.00119 0.00959 4 R4 0.00181 0.00002 0.03311 0.01597 5 R5 -0.03884 0.00008 0.00014 0.01609 6 R6 0.00032 0.00001 -0.00960 0.01941 7 R7 0.65538 0.01307 0.00657 0.02084 8 R8 -0.00147 0.00000 -0.00380 0.02302 9 R9 -0.00082 0.00001 0.00269 0.02471 10 R10 -0.04133 0.00000 -0.00332 0.02552 11 R11 -0.00084 0.00000 0.00041 0.02705 12 R12 -0.00145 0.00001 0.01471 0.03035 13 R13 0.02943 -0.00017 0.00769 0.03344 14 R14 0.00026 0.00001 -0.00973 0.03832 15 R15 0.00178 0.00003 0.03880 0.06372 16 R16 0.00213 0.00002 0.01366 0.06552 17 A1 0.09200 -0.01006 0.01928 0.09563 18 A2 0.01019 -0.00322 -0.00059 0.10447 19 A3 0.00046 0.00091 0.01044 0.11232 20 A4 -0.01449 -0.00727 0.02627 0.11274 21 A5 -0.00498 0.01157 0.00180 0.11756 22 A6 -0.01724 0.00241 -0.01021 0.12328 23 A7 -0.01766 -0.00045 -0.01383 0.13751 24 A8 0.02362 -0.00379 -0.00404 0.13968 25 A9 0.00241 0.00324 0.00620 0.14708 26 A10 -0.07163 0.00887 0.00206 0.14818 27 A11 -0.00388 0.00310 0.00815 0.17690 28 A12 -0.00771 -0.00054 0.01559 0.21381 29 A13 0.02291 0.00575 -0.01915 0.34435 30 A14 0.01059 -0.01031 0.00046 0.34436 31 A15 0.01111 -0.00258 0.00154 0.34436 32 A16 -0.06771 -0.00641 -0.00687 0.34436 33 A17 0.01239 0.00846 0.00174 0.34441 34 A18 0.02049 -0.00545 0.00024 0.34441 35 A19 -0.00883 0.00102 -0.00369 0.34442 36 A20 -0.00346 -0.00330 -0.03298 0.34448 37 A21 0.01048 0.00239 -0.01253 0.34598 38 A22 -0.01383 -0.00146 -0.00666 0.34598 39 A23 0.00049 -0.00373 -0.06365 0.35550 40 A24 0.02196 0.00319 0.02659 0.37666 41 A25 0.09325 0.00538 0.01034 0.38931 42 A26 0.00177 -0.01116 0.01360 0.38954 43 A27 -0.01487 0.00811 0.000001000.00000 44 A28 0.00061 -0.00146 0.000001000.00000 45 A29 0.01090 0.00339 0.000001000.00000 46 A30 -0.02155 -0.00181 0.000001000.00000 47 D1 0.09487 0.07820 0.000001000.00000 48 D2 0.07202 0.08000 0.000001000.00000 49 D3 0.08033 0.07052 0.000001000.00000 50 D4 0.05748 0.07232 0.000001000.00000 51 D5 -0.01236 0.07208 0.000001000.00000 52 D6 -0.03521 0.07388 0.000001000.00000 53 D7 0.00909 0.19293 0.000001000.00000 54 D8 0.04511 0.18949 0.000001000.00000 55 D9 0.08077 0.19685 0.000001000.00000 56 D10 -0.07439 0.20016 0.000001000.00000 57 D11 -0.03837 0.19672 0.000001000.00000 58 D12 -0.00271 0.20408 0.000001000.00000 59 D13 -0.03630 0.19041 0.000001000.00000 60 D14 -0.00028 0.18697 0.000001000.00000 61 D15 0.03538 0.19433 0.000001000.00000 62 D16 0.06036 0.07962 0.000001000.00000 63 D17 0.02443 0.07491 0.000001000.00000 64 D18 -0.01004 0.07320 0.000001000.00000 65 D19 0.08787 0.07625 0.000001000.00000 66 D20 0.05194 0.07153 0.000001000.00000 67 D21 0.01747 0.06983 0.000001000.00000 68 D22 -0.00243 0.23923 0.000001000.00000 69 D23 0.03166 0.23599 0.000001000.00000 70 D24 0.07850 0.24450 0.000001000.00000 71 D25 -0.08103 0.24563 0.000001000.00000 72 D26 -0.04695 0.24240 0.000001000.00000 73 D27 -0.00010 0.25090 0.000001000.00000 74 D28 -0.03448 0.23535 0.000001000.00000 75 D29 -0.00040 0.23212 0.000001000.00000 76 D30 0.04645 0.24062 0.000001000.00000 77 D31 -0.05843 0.07641 0.000001000.00000 78 D32 -0.08657 0.08070 0.000001000.00000 79 D33 0.01041 0.07070 0.000001000.00000 80 D34 -0.01773 0.07499 0.000001000.00000 81 D35 -0.02024 0.07253 0.000001000.00000 82 D36 -0.04839 0.07682 0.000001000.00000 83 D37 -0.08349 0.08502 0.000001000.00000 84 D38 0.00839 0.07482 0.000001000.00000 85 D39 -0.08252 0.07580 0.000001000.00000 86 D40 -0.05989 0.07914 0.000001000.00000 87 D41 0.03199 0.06893 0.000001000.00000 88 D42 -0.05892 0.06992 0.000001000.00000 RFO step: Lambda0=4.241582987D-03 Lambda=-6.60961751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.15276373 RMS(Int)= 0.14058196 Iteration 2 RMS(Cart)= 0.12863663 RMS(Int)= 0.04906137 Iteration 3 RMS(Cart)= 0.05873858 RMS(Int)= 0.00962480 Iteration 4 RMS(Cart)= 0.00187208 RMS(Int)= 0.00953314 Iteration 5 RMS(Cart)= 0.00002225 RMS(Int)= 0.00953313 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00953313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74893 -0.05660 0.00000 -0.03392 -0.01755 2.73139 R2 6.19503 -0.00318 0.00000 -0.05890 -0.07419 6.12085 R3 2.06226 -0.01061 0.00000 -0.00625 -0.00625 2.05601 R4 2.05741 -0.01707 0.00000 -0.01018 -0.01018 2.04724 R5 2.67067 -0.00598 0.00000 -0.00687 0.01265 2.68332 R6 2.05692 -0.01070 0.00000 -0.00635 -0.00635 2.05057 R7 7.83333 -0.03984 0.00000 -0.13723 -0.14960 7.68373 R8 2.05787 -0.00948 0.00000 -0.00565 -0.00565 2.05222 R9 2.05466 -0.01539 0.00000 -0.00925 -0.00925 2.04541 R10 2.66074 -0.01697 0.00000 -0.01286 0.00189 2.66263 R11 2.05507 -0.01470 0.00000 -0.00884 -0.00884 2.04623 R12 2.05752 -0.01008 0.00000 -0.00600 -0.00600 2.05152 R13 2.75057 -0.03658 0.00000 -0.02396 -0.00495 2.74562 R14 2.05804 -0.00898 0.00000 -0.00530 -0.00530 2.05274 R15 2.05786 -0.01643 0.00000 -0.00978 -0.00978 2.04809 R16 2.06089 -0.01273 0.00000 -0.00754 -0.00754 2.05335 A1 1.04663 -0.00099 0.00000 0.00962 0.02652 1.07315 A2 1.91345 0.01435 0.00000 0.03294 0.02706 1.94051 A3 2.30248 -0.01436 0.00000 -0.02590 -0.02390 2.27858 A4 2.18918 0.00770 0.00000 0.02665 0.01895 2.20812 A5 1.63133 -0.00538 0.00000 -0.02550 -0.02953 1.60180 A6 2.06403 -0.00051 0.00000 -0.00795 -0.00481 2.05922 A7 2.17006 0.01267 0.00000 0.00806 0.02979 2.19985 A8 2.02947 -0.00649 0.00000 0.00562 -0.00358 2.02589 A9 1.99981 -0.00147 0.00000 -0.00385 -0.01266 1.98715 A10 0.88726 0.00437 0.00000 -0.01601 0.01405 0.90131 A11 1.92123 0.01159 0.00000 0.01334 0.00096 1.92219 A12 2.24414 -0.00698 0.00000 -0.01236 -0.00496 2.23918 A13 2.19175 0.00417 0.00000 -0.00748 -0.01222 2.17953 A14 1.65248 -0.00023 0.00000 0.02710 0.01696 1.66944 A15 2.11771 -0.00444 0.00000 -0.00058 0.00385 2.12155 A16 0.84337 -0.00270 0.00000 0.01167 0.03265 0.87602 A17 1.64666 0.00128 0.00000 -0.01663 -0.02061 1.62605 A18 2.21137 0.00606 0.00000 0.02020 0.01151 2.22288 A19 2.24486 -0.00765 0.00000 -0.01594 -0.01126 2.23361 A20 1.92408 0.01328 0.00000 0.02858 0.02066 1.94473 A21 2.11225 -0.00512 0.00000 -0.01187 -0.00827 2.10399 A22 2.24263 0.00697 0.00000 0.00144 0.01909 2.26172 A23 1.96258 0.00129 0.00000 0.01716 0.00837 1.97095 A24 1.98960 -0.00345 0.00000 -0.00541 -0.01077 1.97882 A25 1.08627 0.00677 0.00000 -0.01828 0.00737 1.09364 A26 1.62139 -0.00150 0.00000 0.03367 0.02415 1.64554 A27 2.14371 0.00578 0.00000 -0.00842 -0.01373 2.12998 A28 2.20994 -0.00386 0.00000 -0.00754 -0.00340 2.20654 A29 1.97453 0.00448 0.00000 0.00461 -0.00501 1.96952 A30 2.09138 -0.00217 0.00000 0.00032 0.00421 2.09559 D1 1.13116 0.00116 0.00000 -0.18924 -0.17581 0.95535 D2 -1.55737 -0.01008 0.00000 -0.21331 -0.20848 -1.76585 D3 -3.05217 0.00338 0.00000 -0.17285 -0.16301 3.06800 D4 0.54249 -0.00786 0.00000 -0.19692 -0.19568 0.34681 D5 -0.00046 -0.00360 0.00000 -0.18520 -0.18328 -0.18374 D6 -2.68899 -0.01484 0.00000 -0.20927 -0.21595 -2.90493 D7 3.03421 0.00618 0.00000 -0.44974 -0.44554 2.58867 D8 0.75806 0.01239 0.00000 -0.42590 -0.42379 0.33427 D9 -1.48829 0.01320 0.00000 -0.45063 -0.44219 -1.93048 D10 1.39838 -0.00825 0.00000 -0.48611 -0.49017 0.90820 D11 -0.87778 -0.00204 0.00000 -0.46227 -0.46842 -1.34620 D12 -3.12412 -0.00123 0.00000 -0.48699 -0.48682 2.67224 D13 -0.84790 -0.00736 0.00000 -0.46786 -0.46709 -1.31499 D14 -3.12406 -0.00115 0.00000 -0.44401 -0.44534 2.71379 D15 0.91278 -0.00033 0.00000 -0.46874 -0.46374 0.44904 D16 -1.02558 -0.01071 0.00000 -0.19990 -0.21010 -1.23568 D17 -3.12140 -0.00742 0.00000 -0.18131 -0.19323 2.96856 D18 0.00403 0.00504 0.00000 -0.15298 -0.15244 -0.14841 D19 1.66975 -0.00088 0.00000 -0.17408 -0.17626 1.49349 D20 -0.42606 0.00241 0.00000 -0.15549 -0.15940 -0.58546 D21 2.69937 0.01487 0.00000 -0.12715 -0.11860 2.58077 D22 3.10675 -0.00206 0.00000 -0.57191 -0.56666 2.54009 D23 -0.72612 -0.01373 0.00000 -0.58762 -0.58879 -1.31490 D24 1.62195 -0.01489 0.00000 -0.60713 -0.61460 1.00735 D25 -1.64392 0.01497 0.00000 -0.55769 -0.54495 -2.18887 D26 0.80640 0.00330 0.00000 -0.57340 -0.56708 0.23932 D27 -3.12871 0.00213 0.00000 -0.59291 -0.59290 2.56157 D28 0.70243 0.01158 0.00000 -0.53533 -0.53098 0.17145 D29 -3.13043 -0.00009 0.00000 -0.55104 -0.55311 2.59964 D30 -0.78236 -0.00126 0.00000 -0.57055 -0.57893 -1.36129 D31 0.94919 0.00841 0.00000 -0.17282 -0.15387 0.79532 D32 -1.72053 -0.00250 0.00000 -0.20524 -0.19532 -1.91585 D33 -0.00119 -0.00264 0.00000 -0.18332 -0.18067 -0.18186 D34 -2.67091 -0.01355 0.00000 -0.21574 -0.22212 -2.89303 D35 3.07220 0.00600 0.00000 -0.17040 -0.15738 2.91482 D36 0.40248 -0.00491 0.00000 -0.20283 -0.19883 0.20365 D37 -1.19242 -0.00206 0.00000 -0.20231 -0.20821 -1.40063 D38 0.05264 0.00533 0.00000 -0.16384 -0.16319 -0.11054 D39 3.06294 -0.00850 0.00000 -0.18691 -0.19591 2.86702 D40 1.47134 0.01008 0.00000 -0.16449 -0.16235 1.30899 D41 2.71641 0.01748 0.00000 -0.12602 -0.11733 2.59908 D42 -0.55649 0.00365 0.00000 -0.14909 -0.15005 -0.70654 Item Value Threshold Converged? Maximum Force 0.056600 0.000450 NO RMS Force 0.011939 0.000300 NO Maximum Displacement 0.766256 0.001800 NO RMS Displacement 0.291660 0.001200 NO Predicted change in Energy=-2.698115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484322 -0.138241 1.641500 2 6 0 0.408769 0.905361 1.191582 3 6 0 0.076492 1.965719 0.307561 4 6 0 0.495423 -1.988845 -0.540224 5 6 0 -0.385653 -1.036769 -1.090264 6 6 0 -0.119429 0.317405 -1.544476 7 1 0 0.040468 -0.867123 2.255553 8 1 0 1.467844 0.670386 1.216560 9 1 0 -1.419214 -1.197786 -0.797361 10 1 0 0.814037 0.858568 -1.442454 11 1 0 -0.916472 0.718791 -2.164377 12 1 0 -1.557973 -0.239489 1.538195 13 1 0 0.880444 2.695289 0.280058 14 1 0 -0.831822 2.101872 -0.265142 15 1 0 1.576298 -1.946335 -0.491221 16 1 0 -0.044891 -2.818803 -0.095488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445387 0.000000 3 C 2.553537 1.419951 0.000000 4 C 3.023996 3.373883 4.066057 0.000000 5 C 2.877433 3.099967 3.344013 1.409002 0.000000 6 C 3.239012 2.847928 2.487039 2.589469 1.452918 7 H 1.087996 2.099852 3.438163 3.046574 3.377106 8 H 2.155320 1.085116 2.107138 3.332176 3.416324 9 H 2.818635 3.423543 3.669571 2.087517 1.086262 10 H 3.491437 2.665441 2.198251 3.003879 2.270593 11 H 3.925043 3.612967 2.941307 3.458701 2.125436 12 H 1.083351 2.301933 3.008135 3.405364 2.986433 13 H 3.427099 2.063297 1.085988 4.770976 4.172415 14 H 2.962119 2.256712 1.082386 4.309433 3.275814 15 H 3.473306 3.511000 4.265166 1.082820 2.243973 16 H 3.224227 3.966328 4.803003 1.085615 2.069141 6 7 8 9 10 6 C 0.000000 7 H 3.983577 0.000000 8 H 3.204270 2.341119 0.000000 9 H 2.131531 3.400043 3.985103 0.000000 10 H 1.083800 4.153513 2.744674 3.103570 0.000000 11 H 1.086585 4.792352 4.137396 2.407229 1.880259 12 H 3.447085 1.861059 3.175986 2.528322 3.964394 13 H 3.159589 4.159197 2.307013 4.648150 2.518929 14 H 2.308359 3.991206 3.087565 3.393528 2.375020 15 H 3.018171 3.326896 3.126581 3.102763 3.058327 16 H 3.455564 3.056752 4.022969 2.238099 4.009380 11 12 13 14 15 11 H 0.000000 12 H 3.877997 0.000000 13 H 3.620872 4.017674 0.000000 14 H 2.350994 3.043237 1.892417 0.000000 15 H 4.014505 4.105546 4.756444 4.715733 0.000000 16 H 4.189813 3.407521 5.603793 4.986090 1.883098 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 -0.670724 -1.492507 -0.531832 2 6 0 -1.376304 -0.614414 0.373847 3 6 0 -1.867171 0.682308 0.067542 4 6 0 1.993235 -0.514323 0.512694 5 6 0 1.442428 0.452199 -0.352022 6 6 0 0.476909 1.501409 -0.072910 7 1 0 -0.340772 -2.397054 -0.025214 8 1 0 -1.198816 -0.777880 1.431795 9 1 0 1.455673 0.144636 -1.393749 10 1 0 -0.059129 1.651914 0.856947 11 1 0 0.439840 2.258559 -0.851381 12 1 0 -0.516214 -1.424037 -1.601920 13 1 0 -2.502803 1.040978 0.871717 14 1 0 -1.693929 1.271937 -0.823460 15 1 0 1.916355 -0.564180 1.591630 16 1 0 2.509555 -1.292908 -0.040279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5067097 2.6452538 1.9484020 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 214.1359551828 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) = -231.487032514 A.U. after 16 cycles Convg = 0.6205D-08 -V/T = 2.0050 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 0.077207882 0.034985588 -0.003392025 2 6 -0.078960602 -0.053537655 -0.001462047 3 6 0.008222920 -0.034806012 -0.005014758 4 6 -0.053225211 0.043928614 -0.003252692 5 6 0.045153995 0.017197953 0.034741560 6 6 0.003608727 -0.015504806 0.002771383 7 1 -0.014449860 0.000582746 -0.003491062 8 1 -0.005924190 0.008357040 0.020371468 9 1 0.001543799 -0.007916980 -0.020550691 10 1 0.000401669 -0.022287230 -0.026173618 11 1 0.010460575 0.008534914 0.008242712 12 1 0.010871424 0.011546071 -0.001890894 13 1 -0.008981107 -0.001008244 -0.022001676 14 1 -0.002730934 0.009891146 0.030290861 15 1 -0.010239662 0.001333364 -0.006764381 16 1 0.017040575 -0.001296510 -0.002424142 ------------------------------------------------------------------- Cartesian Forces: Max 0.078960602 RMS 0.025468408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084341180 RMS 0.014510246 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 --- -0.00136 0.01018 0.01162 0.01596 0.01666 Eigenvalues --- 0.02002 0.02134 0.02309 0.02540 0.02685 Eigenvalues --- 0.02752 0.03143 0.03440 0.04172 0.06437 Eigenvalues --- 0.06963 0.09358 0.10255 0.11039 0.11318 Eigenvalues --- 0.11735 0.12230 0.13635 0.13796 0.14946 Eigenvalues --- 0.15023 0.17640 0.21554 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34442 Eigenvalues --- 0.34449 0.34598 0.34599 0.35282 0.37340 Eigenvalues --- 0.38828 0.393491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D23 1 0.43469 -0.25762 -0.25293 -0.25148 -0.24680 D30 D29 D37 D10 D12 1 -0.22945 -0.22332 -0.19913 -0.18952 -0.18179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04499 -0.02681 -0.00545 -0.00136 2 R2 -0.63952 0.17168 0.00153 0.01018 3 R3 0.00228 -0.00116 -0.00133 0.01162 4 R4 0.00215 0.00145 0.00455 0.01596 5 R5 -0.02828 0.01113 -0.03048 0.01666 6 R6 0.00054 0.00104 -0.00778 0.02002 7 R7 0.65595 0.43469 0.00813 0.02134 8 R8 -0.00127 0.00052 0.00035 0.02309 9 R9 -0.00049 -0.00004 0.00184 0.02540 10 R10 -0.05194 -0.01999 0.00334 0.02685 11 R11 -0.00053 0.00120 0.00275 0.02752 12 R12 -0.00124 -0.00053 0.02613 0.03143 13 R13 0.02044 0.01457 -0.00538 0.03440 14 R14 0.00045 0.00087 -0.00411 0.04172 15 R15 0.00212 -0.00038 -0.00225 0.06437 16 R16 0.00239 0.00045 0.05930 0.06963 17 A1 0.08380 0.05926 0.00979 0.09358 18 A2 0.01657 0.03719 0.01458 0.10255 19 A3 -0.00568 -0.03398 0.01522 0.11039 20 A4 -0.01683 -0.02275 -0.00667 0.11318 21 A5 -0.00150 -0.01112 -0.03242 0.11735 22 A6 -0.01858 -0.00790 0.00692 0.12230 23 A7 -0.04356 -0.00605 0.00013 0.13635 24 A8 0.03284 0.00768 0.00343 0.13796 25 A9 0.01462 0.01539 0.01371 0.14946 26 A10 -0.07062 0.00622 -0.01204 0.15023 27 A11 -0.00319 -0.01693 -0.01636 0.17640 28 A12 -0.00793 0.00932 -0.01410 0.21554 29 A13 0.02186 -0.01945 -0.01586 0.34435 30 A14 0.00671 0.03173 -0.00065 0.34436 31 A15 0.01193 0.00674 -0.00104 0.34436 32 A16 -0.07663 -0.00294 -0.00507 0.34436 33 A17 0.01581 0.01157 -0.00142 0.34441 34 A18 0.01985 -0.01841 -0.00515 0.34442 35 A19 -0.00564 -0.03904 0.00011 0.34442 36 A20 -0.00712 0.04280 -0.02519 0.34449 37 A21 0.01121 -0.00289 -0.00220 0.34598 38 A22 0.00965 -0.01594 -0.01005 0.34599 39 A23 -0.01092 0.01796 -0.06455 0.35282 40 A24 0.00897 0.02490 0.02362 0.37340 41 A25 0.09655 0.02372 0.00738 0.38828 42 A26 -0.00108 0.05668 -0.06945 0.39349 43 A27 -0.01510 -0.02731 0.000001000.00000 44 A28 0.00321 -0.00238 0.000001000.00000 45 A29 0.00559 -0.01286 0.000001000.00000 46 A30 -0.02077 0.00323 0.000001000.00000 47 D1 0.09765 0.07429 0.000001000.00000 48 D2 0.08118 0.02177 0.000001000.00000 49 D3 0.08224 0.04076 0.000001000.00000 50 D4 0.06576 -0.01176 0.000001000.00000 51 D5 -0.00543 -0.01176 0.000001000.00000 52 D6 -0.02190 -0.06427 0.000001000.00000 53 D7 0.04019 -0.08896 0.000001000.00000 54 D8 0.06712 -0.04413 0.000001000.00000 55 D9 0.10506 -0.08122 0.000001000.00000 56 D10 -0.04705 -0.18952 0.000001000.00000 57 D11 -0.02012 -0.14469 0.000001000.00000 58 D12 0.01782 -0.18179 0.000001000.00000 59 D13 -0.00973 -0.15421 0.000001000.00000 60 D14 0.01720 -0.10938 0.000001000.00000 61 D15 0.05515 -0.14647 0.000001000.00000 62 D16 0.06912 -0.10102 0.000001000.00000 63 D17 0.03750 -0.08796 0.000001000.00000 64 D18 -0.00058 -0.04713 0.000001000.00000 65 D19 0.08945 -0.05095 0.000001000.00000 66 D20 0.05783 -0.03790 0.000001000.00000 67 D21 0.01975 0.00293 0.000001000.00000 68 D22 0.01143 -0.17408 0.000001000.00000 69 D23 0.05075 -0.24680 0.000001000.00000 70 D24 0.10041 -0.25293 0.000001000.00000 71 D25 -0.06095 -0.17876 0.000001000.00000 72 D26 -0.02162 -0.25148 0.000001000.00000 73 D27 0.02803 -0.25762 0.000001000.00000 74 D28 -0.01752 -0.15060 0.000001000.00000 75 D29 0.02181 -0.22332 0.000001000.00000 76 D30 0.07146 -0.22945 0.000001000.00000 77 D31 -0.05362 0.09009 0.000001000.00000 78 D32 -0.07688 0.00562 0.000001000.00000 79 D33 0.02153 0.01168 0.000001000.00000 80 D34 -0.00172 -0.07278 0.000001000.00000 81 D35 -0.01872 0.03471 0.000001000.00000 82 D36 -0.04198 -0.04976 0.000001000.00000 83 D37 -0.06986 -0.19913 0.000001000.00000 84 D38 0.01472 -0.09329 0.000001000.00000 85 D39 -0.07173 -0.17781 0.000001000.00000 86 D40 -0.05042 -0.11577 0.000001000.00000 87 D41 0.03416 -0.00994 0.000001000.00000 88 D42 -0.05229 -0.09446 0.000001000.00000 RFO step: Lambda0=4.809237686D-03 Lambda=-7.79111069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.10569058 RMS(Int)= 0.00563174 Iteration 2 RMS(Cart)= 0.00580406 RMS(Int)= 0.00143887 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00143868 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73139 -0.08434 0.00000 -0.11478 -0.11668 2.61471 R2 6.12085 0.00792 0.00000 0.13759 0.13928 6.26012 R3 2.05601 -0.00933 0.00000 -0.01209 -0.01209 2.04393 R4 2.04724 -0.01167 0.00000 -0.01416 -0.01416 2.03308 R5 2.68332 0.00485 0.00000 -0.00118 -0.00314 2.68018 R6 2.05057 -0.00712 0.00000 -0.00856 -0.00856 2.04201 R7 7.68373 -0.02911 0.00000 0.09729 0.09836 7.78209 R8 2.05222 -0.00677 0.00000 -0.00837 -0.00837 2.04385 R9 2.04541 -0.01249 0.00000 -0.01589 -0.01589 2.02952 R10 2.66263 -0.04414 0.00000 -0.06683 -0.06803 2.59460 R11 2.04623 -0.01048 0.00000 -0.01289 -0.01289 2.03334 R12 2.05152 -0.00848 0.00000 -0.01092 -0.01092 2.04060 R13 2.74562 -0.01675 0.00000 -0.02529 -0.02734 2.71827 R14 2.05274 -0.00584 0.00000 -0.00697 -0.00697 2.04576 R15 2.04809 -0.01325 0.00000 -0.01680 -0.01680 2.03129 R16 2.05335 -0.00922 0.00000 -0.01138 -0.01138 2.04197 A1 1.07315 -0.00034 0.00000 0.01018 0.00958 1.08272 A2 1.94051 0.01733 0.00000 0.07982 0.08035 2.02087 A3 2.27858 -0.01878 0.00000 -0.07632 -0.07650 2.20208 A4 2.20812 0.00057 0.00000 -0.00854 -0.00982 2.19830 A5 1.60180 -0.00417 0.00000 -0.00396 -0.00080 1.60100 A6 2.05922 0.00097 0.00000 -0.00727 -0.00816 2.05106 A7 2.19985 -0.00572 0.00000 -0.02119 -0.02186 2.17799 A8 2.02589 -0.00218 0.00000 0.00477 0.00389 2.02978 A9 1.98715 0.01109 0.00000 0.03654 0.03662 2.02376 A10 0.90131 0.01112 0.00000 0.01755 0.01710 0.91841 A11 1.92219 0.00306 0.00000 0.01818 0.01896 1.94115 A12 2.23918 0.00028 0.00000 -0.01052 -0.01286 2.22631 A13 2.17953 -0.00289 0.00000 -0.01680 -0.01616 2.16337 A14 1.66944 0.00371 0.00000 0.03939 0.04004 1.70947 A15 2.12155 -0.00365 0.00000 -0.00923 -0.00998 2.11157 A16 0.87602 -0.00565 0.00000 -0.01511 -0.01835 0.85767 A17 1.62605 0.00242 0.00000 0.01513 0.01753 1.64358 A18 2.22288 0.00244 0.00000 -0.00428 -0.00265 2.22023 A19 2.23361 -0.01296 0.00000 -0.06267 -0.06379 2.16982 A20 1.94473 0.01723 0.00000 0.07707 0.07867 2.02340 A21 2.10399 -0.00401 0.00000 -0.01282 -0.01404 2.08995 A22 2.26172 -0.00970 0.00000 -0.04294 -0.04690 2.21482 A23 1.97095 0.00508 0.00000 0.03272 0.03311 2.00406 A24 1.97882 0.00891 0.00000 0.04082 0.04118 2.02000 A25 1.09364 0.00900 0.00000 -0.00178 -0.00501 1.08863 A26 1.64554 0.01026 0.00000 0.08004 0.08172 1.72726 A27 2.12998 -0.00548 0.00000 -0.02022 -0.01912 2.11085 A28 2.20654 0.00240 0.00000 -0.01604 -0.01915 2.18738 A29 1.96952 -0.00172 0.00000 0.01011 0.01139 1.98091 A30 2.09559 -0.00314 0.00000 -0.00809 -0.01012 2.08547 D1 0.95535 0.01380 0.00000 0.07179 0.07039 1.02574 D2 -1.76585 0.00203 0.00000 0.00520 0.00472 -1.76113 D3 3.06800 0.00746 0.00000 0.03130 0.03119 3.09919 D4 0.34681 -0.00431 0.00000 -0.03530 -0.03448 0.31233 D5 -0.18374 0.00244 0.00000 -0.00956 -0.00824 -0.19198 D6 -2.90493 -0.00933 0.00000 -0.07615 -0.07391 -2.97884 D7 2.58867 0.01670 0.00000 -0.00065 -0.00169 2.58699 D8 0.33427 0.02303 0.00000 0.06606 0.06543 0.39971 D9 -1.93048 0.02160 0.00000 0.01919 0.01760 -1.91287 D10 0.90820 -0.00581 0.00000 -0.11763 -0.11729 0.79091 D11 -1.34620 0.00052 0.00000 -0.05092 -0.05017 -1.39637 D12 2.67224 -0.00091 0.00000 -0.09779 -0.09800 2.57424 D13 -1.31499 -0.00351 0.00000 -0.09863 -0.09957 -1.41456 D14 2.71379 0.00282 0.00000 -0.03192 -0.03245 2.68134 D15 0.44904 0.00139 0.00000 -0.07879 -0.08028 0.36876 D16 -1.23568 -0.00895 0.00000 -0.07309 -0.07071 -1.30639 D17 2.96856 -0.00288 0.00000 -0.03854 -0.03755 2.93101 D18 -0.14841 0.01201 0.00000 0.03557 0.03593 -0.11248 D19 1.49349 -0.00004 0.00000 -0.01396 -0.01193 1.48156 D20 -0.58546 0.00603 0.00000 0.02059 0.02123 -0.56422 D21 2.58077 0.02092 0.00000 0.09469 0.09471 2.67548 D22 2.54009 0.00875 0.00000 -0.06442 -0.06442 2.47567 D23 -1.31490 -0.00956 0.00000 -0.16786 -0.16803 -1.48293 D24 1.00735 -0.01094 0.00000 -0.17368 -0.17174 0.83561 D25 -2.18887 0.02343 0.00000 -0.01193 -0.01313 -2.20200 D26 0.23932 0.00512 0.00000 -0.11537 -0.11673 0.12259 D27 2.56157 0.00374 0.00000 -0.12119 -0.12045 2.44113 D28 0.17145 0.01963 0.00000 0.00313 0.00202 0.17347 D29 2.59964 0.00132 0.00000 -0.10030 -0.10158 2.49806 D30 -1.36129 -0.00006 0.00000 -0.10612 -0.10530 -1.46659 D31 0.79532 0.02132 0.00000 0.11006 0.10711 0.90243 D32 -1.91585 0.00625 0.00000 0.00942 0.00800 -1.90785 D33 -0.18186 0.00515 0.00000 0.00668 0.00744 -0.17442 D34 -2.89303 -0.00991 0.00000 -0.09396 -0.09167 -2.98470 D35 2.91482 0.01208 0.00000 0.04843 0.04598 2.96080 D36 0.20365 -0.00299 0.00000 -0.05220 -0.05313 0.15052 D37 -1.40063 -0.01208 0.00000 -0.13995 -0.13815 -1.53877 D38 -0.11054 0.00928 0.00000 -0.01331 -0.01344 -0.12398 D39 2.86702 -0.00842 0.00000 -0.11259 -0.11069 2.75633 D40 1.30899 0.00226 0.00000 -0.04065 -0.04009 1.26890 D41 2.59908 0.02362 0.00000 0.08599 0.08462 2.68370 D42 -0.70654 0.00592 0.00000 -0.01330 -0.01264 -0.71918 Item Value Threshold Converged? Maximum Force 0.084341 0.000450 NO RMS Force 0.014510 0.000300 NO Maximum Displacement 0.485061 0.001800 NO RMS Displacement 0.105967 0.001200 NO Predicted change in Energy=-3.255606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501519 -0.057142 1.688815 2 6 0 0.388366 0.900193 1.234852 3 6 0 0.052231 1.971091 0.367825 4 6 0 0.508205 -1.999730 -0.623874 5 6 0 -0.388390 -1.059984 -1.068989 6 6 0 -0.084203 0.248497 -1.583267 7 1 0 -0.079759 -0.833239 2.313036 8 1 0 1.436140 0.639942 1.280778 9 1 0 -1.406480 -1.207598 -0.731847 10 1 0 0.889238 0.704390 -1.586112 11 1 0 -0.865418 0.658549 -2.207109 12 1 0 -1.572224 -0.027419 1.587929 13 1 0 0.848959 2.700961 0.320078 14 1 0 -0.884359 2.141661 -0.129297 15 1 0 1.574584 -1.927453 -0.747905 16 1 0 0.084628 -2.852721 -0.114913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383643 0.000000 3 C 2.483019 1.418290 0.000000 4 C 3.184607 3.446561 4.118107 0.000000 5 C 2.936660 3.123032 3.383193 1.373002 0.000000 6 C 3.312715 2.930839 2.606281 2.515136 1.438449 7 H 1.081601 2.094375 3.415484 3.214318 3.403639 8 H 2.099272 1.080588 2.126181 3.384765 3.426378 9 H 2.828800 3.395904 3.666221 2.074886 1.082572 10 H 3.638582 2.871768 2.474466 2.895403 2.238921 11 H 3.977795 3.671166 3.032347 3.385250 2.115710 12 H 1.075858 2.197508 2.849833 3.620811 3.086563 13 H 3.362196 2.071647 1.081557 4.806627 4.195861 14 H 2.878685 2.240976 1.073975 4.397154 3.373357 15 H 3.707543 3.651578 4.331404 1.075998 2.169992 16 H 3.378204 3.999810 4.848015 1.079838 2.085165 6 7 8 9 10 6 C 0.000000 7 H 4.043679 0.000000 8 H 3.266102 2.352396 0.000000 9 H 2.143256 3.342401 3.942658 0.000000 10 H 1.074911 4.301931 2.919301 3.107377 0.000000 11 H 1.080564 4.824354 4.178860 2.439600 1.861869 12 H 3.513804 1.844608 3.096767 2.607999 4.082754 13 H 3.241619 4.162327 2.348515 4.633615 2.760703 14 H 2.517607 3.932225 3.102932 3.442849 2.708081 15 H 2.860797 3.647398 3.275094 3.066789 2.845855 16 H 3.435421 3.162320 3.996653 2.304440 3.932539 11 12 13 14 15 11 H 0.000000 12 H 3.920770 0.000000 13 H 3.673855 3.861817 0.000000 14 H 2.552897 2.850777 1.875938 0.000000 15 H 3.843214 4.355302 4.805137 4.794451 0.000000 16 H 4.196294 3.691499 5.622882 5.087533 1.864609 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 -0.911443 -1.427261 -0.480340 2 6 0 -1.432679 -0.509301 0.414160 3 6 0 -1.832880 0.809508 0.079303 4 6 0 2.011719 -0.609861 0.483354 5 6 0 1.473561 0.284629 -0.408501 6 6 0 0.687738 1.448418 -0.096708 7 1 0 -0.616445 -2.378993 -0.059574 8 1 0 -1.228186 -0.690362 1.459659 9 1 0 1.390226 -0.080577 -1.424199 10 1 0 0.327344 1.711325 0.881264 11 1 0 0.689435 2.192104 -0.880638 12 1 0 -0.894943 -1.330934 -1.551750 13 1 0 -2.396780 1.263416 0.882889 14 1 0 -1.707220 1.312931 -0.861015 15 1 0 2.037783 -0.462951 1.548957 16 1 0 2.422690 -1.512747 0.056797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186057 2.5086854 1.8931425 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 213.8029430345 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) = -231.516356644 A.U. after 15 cycles Convg = 0.7648D-08 -V/T = 2.0038 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 0.044500698 0.016365765 0.009957459 2 6 -0.053916817 -0.037364785 -0.004678516 3 6 0.015426341 -0.033736955 -0.021060995 4 6 -0.033780812 0.026781398 0.000660470 5 6 0.035044891 0.009829460 0.026647607 6 6 -0.003414798 0.006205649 0.010074311 7 1 -0.008420706 -0.000244236 -0.004277110 8 1 -0.001792016 0.010813104 0.014733480 9 1 -0.000863575 -0.004072864 -0.016202877 10 1 0.001187773 -0.016201734 -0.016978852 11 1 0.007885430 0.009893779 0.004879761 12 1 0.004446669 0.004993626 -0.002049817 13 1 -0.008061324 0.001238229 -0.019270056 14 1 -0.004254616 0.006559919 0.022699139 15 1 -0.004095300 -0.000354299 -0.001864998 16 1 0.010108163 -0.000706056 -0.003269006 ------------------------------------------------------------------- Cartesian Forces: Max 0.053916817 RMS 0.017781482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043485008 RMS 0.009803480 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 --- -0.01926 0.01072 0.01336 0.01496 0.01594 Eigenvalues --- 0.02143 0.02229 0.02436 0.02734 0.02841 Eigenvalues --- 0.02969 0.03219 0.03613 0.04584 0.06175 Eigenvalues --- 0.08039 0.09124 0.10130 0.10776 0.10912 Eigenvalues --- 0.11298 0.11970 0.13419 0.13717 0.15168 Eigenvalues --- 0.15271 0.18588 0.22072 0.34426 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34490 0.34597 0.34599 0.36728 0.37110 Eigenvalues --- 0.38857 0.392211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D24 D22 D37 D39 1 0.31244 0.30010 0.28409 0.28111 0.21668 D29 D10 D26 D40 D30 1 0.19722 0.19475 0.19139 0.18623 0.18488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04469 0.03434 -0.01765 -0.01926 2 R2 -0.63752 -0.03783 0.00389 0.01072 3 R3 0.00273 0.00356 -0.02914 0.01336 4 R4 0.00268 -0.00746 0.02159 0.01496 5 R5 -0.02868 -0.03714 0.00582 0.01594 6 R6 0.00087 -0.00098 0.00862 0.02143 7 R7 0.64587 -0.00557 0.00256 0.02229 8 R8 -0.00094 0.00185 0.00062 0.02436 9 R9 0.00013 -0.00154 -0.00024 0.02734 10 R10 -0.04752 0.01709 0.00542 0.02841 11 R11 -0.00003 -0.00564 0.01502 0.02969 12 R12 -0.00081 0.00251 0.01669 0.03219 13 R13 0.02186 -0.04006 -0.00032 0.03613 14 R14 0.00071 0.00102 -0.00898 0.04584 15 R15 0.00276 -0.00277 0.03421 0.06175 16 R16 0.00281 -0.00055 0.01921 0.08039 17 A1 0.08702 0.09384 0.00580 0.09124 18 A2 0.01621 -0.07540 0.01422 0.10130 19 A3 -0.00711 0.05263 0.00499 0.10776 20 A4 -0.02460 0.00933 0.00999 0.10912 21 A5 0.00558 0.00160 -0.02533 0.11298 22 A6 -0.01973 0.00915 0.00486 0.11970 23 A7 -0.04307 0.01060 0.00068 0.13419 24 A8 0.02891 -0.03216 0.00391 0.13717 25 A9 0.01672 0.00563 0.01149 0.15168 26 A10 -0.07612 -0.09161 -0.00531 0.15271 27 A11 -0.00376 -0.01943 0.02864 0.18588 28 A12 -0.00431 0.02302 0.00901 0.22072 29 A13 0.02912 0.04625 -0.00879 0.34426 30 A14 0.00002 -0.04264 -0.00006 0.34436 31 A15 0.01185 0.00781 -0.00021 0.34436 32 A16 -0.08029 0.11713 0.00041 0.34436 33 A17 0.00873 -0.02444 0.00072 0.34441 34 A18 0.02795 -0.00588 -0.00076 0.34441 35 A19 0.00033 0.05622 -0.00007 0.34442 36 A20 -0.01227 -0.06877 -0.00712 0.34490 37 A21 0.01169 0.01297 -0.00410 0.34597 38 A22 0.01393 0.03025 -0.00293 0.34599 39 A23 -0.00966 -0.04196 -0.01327 0.36728 40 A24 0.00062 -0.01183 0.01733 0.37110 41 A25 0.09944 -0.03974 -0.00298 0.38857 42 A26 0.00352 -0.09561 -0.04247 0.39221 43 A27 -0.02196 0.05715 0.000001000.00000 44 A28 -0.00227 0.03949 0.000001000.00000 45 A29 0.00392 -0.02138 0.000001000.00000 46 A30 -0.02010 0.01048 0.000001000.00000 47 D1 0.09606 0.02660 0.000001000.00000 48 D2 0.08293 0.07906 0.000001000.00000 49 D3 0.08455 0.08744 0.000001000.00000 50 D4 0.07142 0.13990 0.000001000.00000 51 D5 -0.00304 -0.02332 0.000001000.00000 52 D6 -0.01617 0.02914 0.000001000.00000 53 D7 0.04233 0.15222 0.000001000.00000 54 D8 0.06443 0.04940 0.000001000.00000 55 D9 0.10584 0.08274 0.000001000.00000 56 D10 -0.04209 0.19475 0.000001000.00000 57 D11 -0.01998 0.09194 0.000001000.00000 58 D12 0.02143 0.12527 0.000001000.00000 59 D13 -0.00632 0.17548 0.000001000.00000 60 D14 0.01578 0.07267 0.000001000.00000 61 D15 0.05719 0.10600 0.000001000.00000 62 D16 0.08088 0.17181 0.000001000.00000 63 D17 0.04506 0.10477 0.000001000.00000 64 D18 -0.00022 -0.02967 0.000001000.00000 65 D19 0.09623 0.11265 0.000001000.00000 66 D20 0.06041 0.04561 0.000001000.00000 67 D21 0.01514 -0.08883 0.000001000.00000 68 D22 0.01054 0.28409 0.000001000.00000 69 D23 0.05843 0.31244 0.000001000.00000 70 D24 0.10796 0.30010 0.000001000.00000 71 D25 -0.06563 0.16304 0.000001000.00000 72 D26 -0.01773 0.19139 0.000001000.00000 73 D27 0.03179 0.17905 0.000001000.00000 74 D28 -0.02154 0.16887 0.000001000.00000 75 D29 0.02636 0.19722 0.000001000.00000 76 D30 0.07588 0.18488 0.000001000.00000 77 D31 -0.06601 -0.00944 0.000001000.00000 78 D32 -0.08332 0.07993 0.000001000.00000 79 D33 0.01825 -0.03460 0.000001000.00000 80 D34 0.00095 0.05477 0.000001000.00000 81 D35 -0.02749 0.04311 0.000001000.00000 82 D36 -0.04479 0.13247 0.000001000.00000 83 D37 -0.07329 0.28111 0.000001000.00000 84 D38 0.01256 0.09175 0.000001000.00000 85 D39 -0.07066 0.21668 0.000001000.00000 86 D40 -0.05749 0.18623 0.000001000.00000 87 D41 0.02836 -0.00313 0.000001000.00000 88 D42 -0.05486 0.12180 0.000001000.00000 RFO step: Lambda0=1.047288033D-02 Lambda=-5.62726404D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.08026644 RMS(Int)= 0.00674174 Iteration 2 RMS(Cart)= 0.00946467 RMS(Int)= 0.00071652 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00071647 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61471 -0.04349 0.00000 -0.05561 -0.05423 2.56047 R2 6.26012 -0.00002 0.00000 -0.00225 -0.00340 6.25672 R3 2.04393 -0.00558 0.00000 -0.00805 -0.00805 2.03588 R4 2.03308 -0.00410 0.00000 -0.01047 -0.01047 2.02260 R5 2.68018 0.01202 0.00000 -0.00711 -0.00604 2.67414 R6 2.04201 -0.00372 0.00000 -0.00718 -0.00718 2.03483 R7 7.78209 -0.03146 0.00000 -0.25953 -0.26009 7.52200 R8 2.04385 -0.00425 0.00000 -0.00698 -0.00698 2.03687 R9 2.02952 -0.00575 0.00000 -0.01098 -0.01098 2.01854 R10 2.59460 -0.01883 0.00000 -0.02675 -0.02617 2.56843 R11 2.03334 -0.00387 0.00000 -0.00953 -0.00953 2.02381 R12 2.04060 -0.00495 0.00000 -0.00769 -0.00769 2.03291 R13 2.71827 0.00142 0.00000 -0.02663 -0.02532 2.69296 R14 2.04576 -0.00368 0.00000 -0.00625 -0.00625 2.03952 R15 2.03129 -0.00575 0.00000 -0.01111 -0.01111 2.02018 R16 2.04197 -0.00476 0.00000 -0.00864 -0.00864 2.03333 A1 1.08272 -0.01732 0.00000 -0.04802 -0.04777 1.03495 A2 2.02087 0.01862 0.00000 0.04696 0.04690 2.06777 A3 2.20208 -0.01574 0.00000 -0.04542 -0.04502 2.15707 A4 2.19830 0.00658 0.00000 0.02514 0.02520 2.22350 A5 1.60100 0.00083 0.00000 0.01359 0.01300 1.61401 A6 2.05106 -0.00220 0.00000 -0.00312 -0.00350 2.04756 A7 2.17799 -0.00258 0.00000 -0.00600 -0.00575 2.17224 A8 2.02978 0.00325 0.00000 0.00069 0.00051 2.03028 A9 2.02376 0.00116 0.00000 0.01024 0.01017 2.03394 A10 0.91841 0.01255 0.00000 0.00458 0.00640 0.92481 A11 1.94115 0.00197 0.00000 0.03004 0.02975 1.97090 A12 2.22631 -0.00082 0.00000 -0.01925 -0.01950 2.20682 A13 2.16337 -0.00447 0.00000 0.00435 0.00384 2.16722 A14 1.70947 0.00261 0.00000 0.00653 0.00616 1.71563 A15 2.11157 -0.00225 0.00000 -0.01278 -0.01256 2.09901 A16 0.85767 -0.01843 0.00000 -0.01404 -0.01347 0.84420 A17 1.64358 0.00454 0.00000 0.01003 0.01074 1.65432 A18 2.22023 0.00781 0.00000 0.01815 0.01706 2.23729 A19 2.16982 -0.01212 0.00000 -0.02857 -0.02817 2.14165 A20 2.02340 0.01794 0.00000 0.04001 0.03931 2.06271 A21 2.08995 -0.00583 0.00000 -0.01126 -0.01142 2.07852 A22 2.21482 -0.00291 0.00000 -0.00959 -0.00867 2.20615 A23 2.00406 0.00564 0.00000 0.01079 0.01000 2.01406 A24 2.02000 -0.00044 0.00000 0.00404 0.00395 2.02395 A25 1.08863 0.00660 0.00000 -0.02658 -0.02388 1.06475 A26 1.72726 0.00986 0.00000 0.01840 0.01669 1.74395 A27 2.11085 -0.00714 0.00000 0.01052 0.01071 2.12157 A28 2.18738 0.00009 0.00000 -0.01238 -0.01215 2.17524 A29 1.98091 -0.00008 0.00000 0.01875 0.01800 1.99892 A30 2.08547 -0.00273 0.00000 -0.00865 -0.00840 2.07707 D1 1.02574 0.00043 0.00000 0.00174 0.00290 1.02864 D2 -1.76113 -0.00596 0.00000 -0.01674 -0.01593 -1.77706 D3 3.09919 -0.00275 0.00000 0.00251 0.00259 3.10178 D4 0.31233 -0.00914 0.00000 -0.01598 -0.01625 0.29608 D5 -0.19198 0.00294 0.00000 -0.00969 -0.00956 -0.20154 D6 -2.97884 -0.00346 0.00000 -0.02818 -0.02840 -3.00724 D7 2.58699 0.00884 0.00000 0.10086 0.10091 2.68790 D8 0.39971 0.01512 0.00000 0.12004 0.11979 0.51950 D9 -1.91287 0.01493 0.00000 0.10644 0.10678 -1.80609 D10 0.79091 -0.00195 0.00000 0.07960 0.07970 0.87061 D11 -1.39637 0.00434 0.00000 0.09877 0.09857 -1.29780 D12 2.57424 0.00415 0.00000 0.08518 0.08556 2.65980 D13 -1.41456 -0.00349 0.00000 0.05692 0.05675 -1.35782 D14 2.68134 0.00280 0.00000 0.07610 0.07562 2.75696 D15 0.36876 0.00261 0.00000 0.06250 0.06261 0.43138 D16 -1.30639 -0.01066 0.00000 0.03362 0.03321 -1.27319 D17 2.93101 -0.00428 0.00000 0.04774 0.04712 2.97813 D18 -0.11248 0.00886 0.00000 0.07151 0.07168 -0.04079 D19 1.48156 -0.00391 0.00000 0.05033 0.05032 1.53188 D20 -0.56422 0.00248 0.00000 0.06445 0.06423 -0.49999 D21 2.67548 0.01561 0.00000 0.08822 0.08880 2.76428 D22 2.47567 0.00258 0.00000 0.13334 0.13311 2.60878 D23 -1.48293 -0.00758 0.00000 0.08922 0.08828 -1.39465 D24 0.83561 -0.00499 0.00000 0.09808 0.09732 0.93293 D25 -2.20200 0.01680 0.00000 0.17559 0.17624 -2.02576 D26 0.12259 0.00664 0.00000 0.13147 0.13142 0.25401 D27 2.44113 0.00923 0.00000 0.14033 0.14045 2.58158 D28 0.17347 0.01230 0.00000 0.16756 0.16766 0.34113 D29 2.49806 0.00214 0.00000 0.12344 0.12284 2.62090 D30 -1.46659 0.00473 0.00000 0.13230 0.13188 -1.33471 D31 0.90243 0.00507 0.00000 0.02074 0.02288 0.92531 D32 -1.90785 -0.00338 0.00000 0.00047 0.00194 -1.90591 D33 -0.17442 0.00334 0.00000 -0.01860 -0.01757 -0.19199 D34 -2.98470 -0.00511 0.00000 -0.03887 -0.03851 -3.02321 D35 2.96080 0.00078 0.00000 0.01465 0.01570 2.97651 D36 0.15052 -0.00767 0.00000 -0.00562 -0.00524 0.14529 D37 -1.53877 -0.01357 0.00000 0.07211 0.07267 -1.46611 D38 -0.12398 0.00528 0.00000 0.08424 0.08482 -0.03917 D39 2.75633 -0.00697 0.00000 0.07356 0.07320 2.82953 D40 1.26890 -0.00407 0.00000 0.09361 0.09468 1.36358 D41 2.68370 0.01478 0.00000 0.10574 0.10683 2.79052 D42 -0.71918 0.00253 0.00000 0.09505 0.09521 -0.62397 Item Value Threshold Converged? Maximum Force 0.043485 0.000450 NO RMS Force 0.009803 0.000300 NO Maximum Displacement 0.244886 0.001800 NO RMS Displacement 0.084658 0.001200 NO Predicted change in Energy=-2.643203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431496 -0.097711 1.692593 2 6 0 0.391393 0.862827 1.206698 3 6 0 -0.015713 1.899462 0.333690 4 6 0 0.446775 -1.949731 -0.568522 5 6 0 -0.389598 -1.000207 -1.064691 6 6 0 -0.013071 0.277850 -1.570232 7 1 0 -0.010905 -0.864044 2.322273 8 1 0 1.446476 0.650750 1.242642 9 1 0 -1.429888 -1.116634 -0.801905 10 1 0 0.987292 0.654505 -1.585491 11 1 0 -0.759096 0.753513 -2.182566 12 1 0 -1.497798 -0.062941 1.606767 13 1 0 0.744145 2.650394 0.190490 14 1 0 -0.992751 2.037377 -0.075395 15 1 0 1.511644 -1.891238 -0.666393 16 1 0 0.012592 -2.804173 -0.079958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354944 0.000000 3 C 2.451162 1.415094 0.000000 4 C 3.051882 3.326403 3.980473 0.000000 5 C 2.901529 3.039745 3.240885 1.359155 0.000000 6 C 3.310915 2.866554 2.500909 2.485357 1.425052 7 H 1.077339 2.094859 3.404622 3.121680 3.410788 8 H 2.071094 1.076787 2.126846 3.322984 3.379440 9 H 2.873589 3.357055 3.519417 2.066491 1.079266 10 H 3.650291 2.862659 2.497837 2.847531 2.214753 11 H 3.981051 3.580878 2.863103 3.371468 2.112275 12 H 1.070315 2.141528 2.769174 3.474655 3.040274 13 H 3.345225 2.086267 1.077864 4.671796 4.023399 14 H 2.828320 2.222428 1.068164 4.267604 3.251064 15 H 3.543635 3.514016 4.207421 1.070956 2.137125 16 H 3.265591 3.904595 4.721873 1.075770 2.094218 6 7 8 9 10 6 C 0.000000 7 H 4.056541 0.000000 8 H 3.190861 2.363084 0.000000 9 H 2.131264 3.440611 3.946808 0.000000 10 H 1.069031 4.309642 2.865170 3.097370 0.000000 11 H 1.075993 4.844570 4.075189 2.419429 1.848289 12 H 3.523333 1.834276 3.051343 2.629939 4.108639 13 H 3.049997 4.179220 2.366193 4.461140 2.682685 14 H 2.508036 3.889869 3.099966 3.265990 2.848384 15 H 2.801183 3.507906 3.179680 3.044830 2.756900 16 H 3.423513 3.087938 3.967592 2.334469 3.896040 11 12 13 14 15 11 H 0.000000 12 H 3.946052 0.000000 13 H 3.389585 3.793987 0.000000 14 H 2.478522 2.737897 1.860992 0.000000 15 H 3.801283 4.191262 4.685054 4.696306 0.000000 16 H 4.203997 3.555372 5.510046 4.944830 1.850544 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 -0.893714 -1.440660 -0.417457 2 6 0 -1.390459 -0.493393 0.414290 3 6 0 -1.747663 0.816063 0.014013 4 6 0 1.932422 -0.646415 0.416880 5 6 0 1.424294 0.304523 -0.410661 6 6 0 0.671321 1.449965 -0.021087 7 1 0 -0.618778 -2.395917 -0.002059 8 1 0 -1.220380 -0.645181 1.466670 9 1 0 1.352973 0.023350 -1.450214 10 1 0 0.387010 1.677025 0.984118 11 1 0 0.619682 2.225012 -0.765667 12 1 0 -0.890030 -1.349381 -1.483866 13 1 0 -2.269540 1.362400 0.782746 14 1 0 -1.642243 1.231402 -0.964432 15 1 0 1.957309 -0.533670 1.481594 16 1 0 2.346791 -1.535538 -0.024753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372453 2.7065450 1.9780797 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 217.1512152959 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) = -231.544276434 A.U. after 13 cycles Convg = 0.9446D-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 0.024818736 0.006328146 0.013880270 2 6 -0.031552315 -0.024465965 -0.001859151 3 6 0.018170674 -0.037193170 -0.033742408 4 6 -0.023783195 0.020305087 -0.001154890 5 6 0.021771739 0.003444665 0.023248136 6 6 -0.007202329 0.021323980 0.018931765 7 1 -0.004877003 -0.001032297 -0.003438656 8 1 0.001218971 0.011166601 0.011743082 9 1 -0.001445566 -0.003464438 -0.013983612 10 1 0.004348561 -0.013224416 -0.016144337 11 1 0.007162578 0.007196399 0.000063100 12 1 -0.001238163 0.001639166 -0.001321831 13 1 -0.007959543 0.001990384 -0.013989176 14 1 -0.006648543 0.007920700 0.019980316 15 1 0.000901360 -0.000744623 -0.000248053 16 1 0.006314038 -0.001190219 -0.001964556 ------------------------------------------------------------------- Cartesian Forces: Max 0.037193170 RMS 0.014475958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031122696 RMS 0.008282015 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 --- -0.00516 -0.00195 0.01062 0.01451 0.01581 Eigenvalues --- 0.02113 0.02242 0.02428 0.02693 0.02793 Eigenvalues --- 0.02856 0.03100 0.03510 0.04611 0.05569 Eigenvalues --- 0.08195 0.09127 0.09940 0.10616 0.10878 Eigenvalues --- 0.11163 0.12038 0.13422 0.13733 0.15191 Eigenvalues --- 0.15340 0.18229 0.22156 0.34415 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34501 0.34596 0.34601 0.36882 0.37179 Eigenvalues --- 0.38854 0.391181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D24 D22 D37 D29 1 0.32709 0.31195 0.26831 0.25643 0.25078 D30 D26 D10 D27 D28 1 0.23564 0.21003 0.20645 0.19489 0.19200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04463 0.03710 -0.00276 -0.00516 2 R2 -0.63623 -0.08351 -0.05725 -0.00195 3 R3 0.00288 0.00097 -0.00118 0.01062 4 R4 0.00286 0.00093 0.00337 0.01451 5 R5 -0.02856 -0.01047 -0.00053 0.01581 6 R6 0.00100 0.00174 0.00314 0.02113 7 R7 0.65245 -0.12089 0.00161 0.02242 8 R8 -0.00080 0.00013 0.00100 0.02428 9 R9 0.00033 0.00354 0.00616 0.02693 10 R10 -0.04371 0.02227 0.00942 0.02793 11 R11 0.00014 0.00105 0.00286 0.02856 12 R12 -0.00066 0.00117 0.00726 0.03100 13 R13 0.02421 -0.01282 -0.00141 0.03510 14 R14 0.00084 0.00083 -0.00632 0.04611 15 R15 0.00294 0.00269 0.02348 0.05569 16 R16 0.00297 -0.00035 0.01112 0.08195 17 A1 0.08840 0.02679 0.00513 0.09127 18 A2 0.01237 -0.04638 0.01015 0.09940 19 A3 -0.00445 0.03753 0.01072 0.10616 20 A4 -0.02746 0.03628 -0.00301 0.10878 21 A5 0.00723 0.00650 0.01294 0.11163 22 A6 -0.01895 -0.00057 -0.00076 0.12038 23 A7 -0.03515 0.00628 0.00038 0.13422 24 A8 0.02397 -0.02076 0.00254 0.13733 25 A9 0.01337 -0.00850 0.00834 0.15191 26 A10 -0.07540 -0.04379 -0.00327 0.15340 27 A11 -0.00678 -0.03276 0.02514 0.18229 28 A12 -0.00144 0.02657 0.01000 0.22156 29 A13 0.02993 0.06258 -0.00520 0.34415 30 A14 -0.00314 -0.02525 -0.00003 0.34436 31 A15 0.01321 0.00833 -0.00011 0.34436 32 A16 -0.07819 0.06379 0.00014 0.34436 33 A17 0.00442 -0.02794 0.00003 0.34441 34 A18 0.02786 0.02202 -0.00026 0.34441 35 A19 0.00234 0.04681 0.00002 0.34442 36 A20 -0.01353 -0.04657 -0.00087 0.34501 37 A21 0.01229 -0.00104 -0.00146 0.34596 38 A22 0.01368 0.03633 -0.00100 0.34601 39 A23 -0.00937 -0.03798 0.01238 0.36882 40 A24 -0.00055 -0.02236 0.00018 0.37179 41 A25 0.09595 -0.00906 0.00235 0.38854 42 A26 0.00537 -0.05839 -0.01974 0.39118 43 A27 -0.02355 0.08435 0.000001000.00000 44 A28 -0.00378 0.03206 0.000001000.00000 45 A29 0.00490 -0.03361 0.000001000.00000 46 A30 -0.01942 0.00149 0.000001000.00000 47 D1 0.09392 -0.00690 0.000001000.00000 48 D2 0.08281 0.07519 0.000001000.00000 49 D3 0.08217 0.06205 0.000001000.00000 50 D4 0.07105 0.14414 0.000001000.00000 51 D5 -0.00153 -0.00857 0.000001000.00000 52 D6 -0.01264 0.07352 0.000001000.00000 53 D7 0.03424 0.14679 0.000001000.00000 54 D8 0.05746 0.07607 0.000001000.00000 55 D9 0.09909 0.06380 0.000001000.00000 56 D10 -0.05019 0.20645 0.000001000.00000 57 D11 -0.02697 0.13573 0.000001000.00000 58 D12 0.01466 0.12346 0.000001000.00000 59 D13 -0.01290 0.17736 0.000001000.00000 60 D14 0.01031 0.10664 0.000001000.00000 61 D15 0.05195 0.09437 0.000001000.00000 62 D16 0.08002 0.15487 0.000001000.00000 63 D17 0.04551 0.05985 0.000001000.00000 64 D18 -0.00260 0.03961 0.000001000.00000 65 D19 0.09297 0.07051 0.000001000.00000 66 D20 0.05846 -0.02452 0.000001000.00000 67 D21 0.01035 -0.04476 0.000001000.00000 68 D22 0.00308 0.26831 0.000001000.00000 69 D23 0.05270 0.32709 0.000001000.00000 70 D24 0.10059 0.31195 0.000001000.00000 71 D25 -0.07435 0.15126 0.000001000.00000 72 D26 -0.02473 0.21003 0.000001000.00000 73 D27 0.02316 0.19489 0.000001000.00000 74 D28 -0.03094 0.19200 0.000001000.00000 75 D29 0.01868 0.25078 0.000001000.00000 76 D30 0.06657 0.23564 0.000001000.00000 77 D31 -0.06894 -0.04365 0.000001000.00000 78 D32 -0.08296 0.05478 0.000001000.00000 79 D33 0.01605 -0.00668 0.000001000.00000 80 D34 0.00203 0.09175 0.000001000.00000 81 D35 -0.03271 0.02864 0.000001000.00000 82 D36 -0.04673 0.12707 0.000001000.00000 83 D37 -0.07668 0.25643 0.000001000.00000 84 D38 0.00792 0.14747 0.000001000.00000 85 D39 -0.07146 0.14637 0.000001000.00000 86 D40 -0.06393 0.15518 0.000001000.00000 87 D41 0.02066 0.04622 0.000001000.00000 88 D42 -0.05871 0.04511 0.000001000.00000 RFO step: Lambda0=1.194917005D-03 Lambda=-6.61357761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.07122793 RMS(Int)= 0.00560829 Iteration 2 RMS(Cart)= 0.00758063 RMS(Int)= 0.00064183 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00064177 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 -0.01712 0.00000 -0.01525 -0.01471 2.54576 R2 6.25672 -0.00202 0.00000 -0.01214 -0.01242 6.24430 R3 2.03588 -0.00318 0.00000 -0.00461 -0.00461 2.03127 R4 2.02260 0.00139 0.00000 0.00376 0.00376 2.02636 R5 2.67414 0.01472 0.00000 0.01651 0.01652 2.69066 R6 2.03483 -0.00061 0.00000 -0.00010 -0.00010 2.03473 R7 7.52200 -0.03112 0.00000 -0.25005 -0.25007 7.27193 R8 2.03687 -0.00237 0.00000 -0.00375 -0.00375 2.03312 R9 2.01854 -0.00055 0.00000 0.00065 0.00065 2.01919 R10 2.56843 -0.00606 0.00000 -0.00655 -0.00676 2.56167 R11 2.02381 0.00088 0.00000 0.00251 0.00251 2.02632 R12 2.03291 -0.00250 0.00000 -0.00359 -0.00359 2.02932 R13 2.69296 0.01119 0.00000 0.01145 0.01181 2.70477 R14 2.03952 -0.00164 0.00000 -0.00222 -0.00222 2.03730 R15 2.02018 -0.00036 0.00000 0.00114 0.00114 2.02132 R16 2.03333 -0.00182 0.00000 -0.00250 -0.00250 2.03083 A1 1.03495 -0.02198 0.00000 -0.08406 -0.08272 0.95224 A2 2.06777 0.01683 0.00000 0.05011 0.05024 2.11800 A3 2.15707 -0.01195 0.00000 -0.03620 -0.03653 2.12054 A4 2.22350 0.00970 0.00000 0.03315 0.03396 2.25745 A5 1.61401 0.00158 0.00000 0.01028 0.00860 1.62261 A6 2.04756 -0.00369 0.00000 -0.00925 -0.00960 2.03797 A7 2.17224 -0.00181 0.00000 -0.00612 -0.00579 2.16645 A8 2.03028 0.00542 0.00000 0.01494 0.01499 2.04527 A9 2.03394 -0.00259 0.00000 -0.00605 -0.00644 2.02750 A10 0.92481 0.01249 0.00000 0.04459 0.04472 0.96952 A11 1.97090 0.00061 0.00000 0.01682 0.01653 1.98743 A12 2.20682 -0.00020 0.00000 -0.01751 -0.02024 2.18658 A13 2.16722 -0.00427 0.00000 -0.00017 -0.00167 2.16555 A14 1.71563 0.00343 0.00000 0.02368 0.02595 1.74158 A15 2.09901 -0.00192 0.00000 -0.00959 -0.01065 2.08836 A16 0.84420 -0.02031 0.00000 -0.05465 -0.05444 0.78977 A17 1.65432 0.00368 0.00000 0.00949 0.00915 1.66347 A18 2.23729 0.00951 0.00000 0.02641 0.02666 2.26395 A19 2.14165 -0.01012 0.00000 -0.02928 -0.02923 2.11242 A20 2.06271 0.01614 0.00000 0.04412 0.04431 2.10702 A21 2.07852 -0.00590 0.00000 -0.01457 -0.01487 2.06366 A22 2.20615 -0.00045 0.00000 -0.00456 -0.00477 2.20138 A23 2.01406 0.00483 0.00000 0.01406 0.01403 2.02809 A24 2.02395 -0.00286 0.00000 -0.00285 -0.00284 2.02111 A25 1.06475 0.00546 0.00000 0.00190 0.00302 1.06777 A26 1.74395 0.00929 0.00000 0.04278 0.04263 1.78658 A27 2.12157 -0.00440 0.00000 0.01532 0.01482 2.13639 A28 2.17524 -0.00017 0.00000 -0.01990 -0.02075 2.15448 A29 1.99892 0.00012 0.00000 0.01052 0.00953 2.00845 A30 2.07707 -0.00305 0.00000 -0.01136 -0.01286 2.06421 D1 1.02864 -0.00581 0.00000 -0.03772 -0.03755 0.99109 D2 -1.77706 -0.00901 0.00000 -0.04656 -0.04644 -1.82350 D3 3.10178 -0.00700 0.00000 -0.04159 -0.04204 3.05975 D4 0.29608 -0.01020 0.00000 -0.05043 -0.05093 0.24515 D5 -0.20154 0.00161 0.00000 -0.00733 -0.00822 -0.20975 D6 -3.00724 -0.00159 0.00000 -0.01617 -0.01711 -3.02435 D7 2.68790 0.00454 0.00000 0.03287 0.03263 2.72053 D8 0.51950 0.01076 0.00000 0.07976 0.07947 0.59897 D9 -1.80609 0.00935 0.00000 0.04038 0.03983 -1.76626 D10 0.87061 0.00032 0.00000 0.03400 0.03434 0.90495 D11 -1.29780 0.00654 0.00000 0.08090 0.08118 -1.21662 D12 2.65980 0.00514 0.00000 0.04151 0.04154 2.70134 D13 -1.35782 -0.00230 0.00000 0.01544 0.01603 -1.34179 D14 2.75696 0.00392 0.00000 0.06233 0.06287 2.81983 D15 0.43138 0.00252 0.00000 0.02295 0.02323 0.45461 D16 -1.27319 -0.00964 0.00000 -0.01193 -0.01206 -1.28524 D17 2.97813 -0.00512 0.00000 -0.00545 -0.00597 2.97216 D18 -0.04079 0.00926 0.00000 0.09203 0.09127 0.05048 D19 1.53188 -0.00504 0.00000 0.00057 0.00048 1.53237 D20 -0.49999 -0.00052 0.00000 0.00705 0.00657 -0.49341 D21 2.76428 0.01386 0.00000 0.10453 0.10381 2.86809 D22 2.60878 0.00042 0.00000 0.03183 0.03226 2.64103 D23 -1.39465 -0.00544 0.00000 0.01347 0.01376 -1.38089 D24 0.93293 -0.00206 0.00000 0.02478 0.02531 0.95824 D25 -2.02576 0.01205 0.00000 0.08322 0.08320 -1.94256 D26 0.25401 0.00619 0.00000 0.06485 0.06470 0.31870 D27 2.58158 0.00957 0.00000 0.07616 0.07625 2.65784 D28 0.34113 0.00914 0.00000 0.09512 0.09498 0.43611 D29 2.62090 0.00328 0.00000 0.07675 0.07648 2.69737 D30 -1.33471 0.00666 0.00000 0.08807 0.08803 -1.24668 D31 0.92531 -0.00148 0.00000 -0.01107 -0.01002 0.91528 D32 -1.90591 -0.00701 0.00000 -0.03671 -0.03596 -1.94187 D33 -0.19199 0.00216 0.00000 -0.00319 -0.00309 -0.19508 D34 -3.02321 -0.00337 0.00000 -0.02883 -0.02903 -3.05224 D35 2.97651 -0.00323 0.00000 -0.01515 -0.01528 2.96123 D36 0.14529 -0.00876 0.00000 -0.04079 -0.04121 0.10407 D37 -1.46611 -0.01148 0.00000 0.00053 0.00072 -1.46538 D38 -0.03917 0.00573 0.00000 0.07431 0.07400 0.03483 D39 2.82953 -0.00766 0.00000 -0.01364 -0.01363 2.81590 D40 1.36358 -0.00474 0.00000 0.02890 0.02918 1.39276 D41 2.79052 0.01248 0.00000 0.10268 0.10245 2.89297 D42 -0.62397 -0.00092 0.00000 0.01473 0.01483 -0.60914 Item Value Threshold Converged? Maximum Force 0.031123 0.000450 NO RMS Force 0.008282 0.000300 NO Maximum Displacement 0.298521 0.001800 NO RMS Displacement 0.074899 0.001200 NO Predicted change in Energy=-2.775331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408948 -0.107807 1.737620 2 6 0 0.388417 0.824209 1.180488 3 6 0 -0.057494 1.802112 0.246580 4 6 0 0.419734 -1.928299 -0.568579 5 6 0 -0.385300 -0.944121 -1.038585 6 6 0 0.037493 0.341130 -1.505500 7 1 0 -0.011443 -0.871745 2.380894 8 1 0 1.449704 0.644885 1.209905 9 1 0 -1.435090 -1.039149 -0.812328 10 1 0 1.062704 0.641973 -1.556078 11 1 0 -0.676184 0.860360 -2.118672 12 1 0 -1.476673 -0.053696 1.654711 13 1 0 0.671380 2.563976 0.032520 14 1 0 -1.067596 1.930958 -0.077146 15 1 0 1.484885 -1.870547 -0.677717 16 1 0 0.004412 -2.794240 -0.088112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347161 0.000000 3 C 2.448369 1.423837 0.000000 4 C 3.052779 3.261368 3.848142 0.000000 5 C 2.899533 2.941073 3.049738 1.355578 0.000000 6 C 3.304342 2.751553 2.283260 2.484801 1.431305 7 H 1.074901 2.115922 3.421539 3.162533 3.440617 8 H 2.073552 1.076733 2.130450 3.293193 3.308759 9 H 2.902172 3.281554 3.330439 2.071322 1.078091 10 H 3.684613 2.824299 2.418748 2.827518 2.209119 11 H 3.984941 3.466863 2.619942 3.373492 2.123053 12 H 1.072306 2.115223 2.727806 3.471818 3.039374 13 H 3.348568 2.103494 1.075880 4.539293 3.817143 14 H 2.807804 2.219575 1.068507 4.165036 3.107406 15 H 3.539450 3.452083 4.089216 1.072283 2.118038 16 H 3.274307 3.853568 4.608938 1.073870 2.116179 6 7 8 9 10 6 C 0.000000 7 H 4.071550 0.000000 8 H 3.075716 2.409633 0.000000 9 H 2.134047 3.500209 3.904796 0.000000 10 H 1.069637 4.352572 2.792927 3.101340 0.000000 11 H 1.074670 4.867049 3.955409 2.427058 1.840635 12 H 3.526403 1.828509 3.041308 2.656903 4.152296 13 H 2.776394 4.217261 2.382213 4.258345 2.524059 14 H 2.406028 3.874606 3.106009 3.081734 2.896015 15 H 2.769780 3.548479 3.145116 3.039012 2.694904 16 H 3.441021 3.129254 3.949848 2.382645 3.883615 11 12 13 14 15 11 H 0.000000 12 H 3.964178 0.000000 13 H 3.057101 3.754710 0.000000 14 H 2.338207 2.665619 1.853855 0.000000 15 H 3.768876 4.184734 4.564124 4.618148 0.000000 16 H 4.235858 3.569542 5.400915 4.845289 1.841913 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 -0.931470 -1.475666 -0.364003 2 6 0 -1.341859 -0.472130 0.435584 3 6 0 -1.609007 0.851300 -0.016607 4 6 0 1.914086 -0.647859 0.368804 5 6 0 1.361482 0.297841 -0.429866 6 6 0 0.599814 1.429184 0.004365 7 1 0 -0.671166 -2.438777 0.036086 8 1 0 -1.180454 -0.588851 1.493733 9 1 0 1.275216 0.047203 -1.474863 10 1 0 0.415875 1.656188 1.033325 11 1 0 0.511430 2.222203 -0.715513 12 1 0 -0.960141 -1.388243 -1.432355 13 1 0 -2.082232 1.476043 0.720463 14 1 0 -1.556904 1.178742 -1.032370 15 1 0 1.963157 -0.514025 1.431570 16 1 0 2.326951 -1.546500 -0.049744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6085620 2.8985506 2.0623606 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 219.7372965158 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) = -231.573804886 A.U. after 13 cycles Convg = 0.7410D-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 0.016772818 0.015186671 0.009038988 2 6 -0.024531645 -0.027636180 0.012445642 3 6 0.013669142 -0.045956532 -0.050839036 4 6 -0.019316232 0.025285699 -0.009582773 5 6 0.018694935 -0.015262360 0.024583859 6 6 -0.003992406 0.040619233 0.031945300 7 1 -0.000714787 -0.000177653 -0.003229637 8 1 0.000818604 0.009492944 0.008819530 9 1 -0.000978944 -0.002155987 -0.010570794 10 1 0.003819617 -0.013659288 -0.017522002 11 1 0.007343680 0.003028903 -0.004812422 12 1 -0.001125537 -0.000273739 -0.000209646 13 1 -0.007819036 0.002846517 -0.009731634 14 1 -0.005807943 0.010684982 0.021395149 15 1 0.001140562 -0.001437263 0.001200511 16 1 0.002027172 -0.000585948 -0.002931036 ------------------------------------------------------------------- Cartesian Forces: Max 0.050839036 RMS 0.016866655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032303064 RMS 0.009703903 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 --- -0.03374 -0.00299 0.01035 0.01442 0.01570 Eigenvalues --- 0.02043 0.02347 0.02459 0.02640 0.02771 Eigenvalues --- 0.02978 0.03122 0.03492 0.04718 0.05157 Eigenvalues --- 0.08673 0.09129 0.09887 0.10420 0.10855 Eigenvalues --- 0.11069 0.12015 0.13480 0.13965 0.15208 Eigenvalues --- 0.15437 0.17959 0.22176 0.34413 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34442 Eigenvalues --- 0.34484 0.34596 0.34600 0.36595 0.36997 Eigenvalues --- 0.38773 0.388921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D21 D41 A1 1 0.47240 -0.24774 -0.24156 -0.21343 0.20888 D30 D11 D39 A16 A10 1 -0.20827 -0.20753 0.17600 0.16907 -0.16701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04350 0.06261 -0.07774 -0.03374 2 R2 -0.63366 0.03757 -0.01049 -0.00299 3 R3 0.00281 0.00413 0.00072 0.01035 4 R4 0.00247 -0.00304 0.00147 0.01442 5 R5 -0.02649 -0.06031 -0.00018 0.01570 6 R6 0.00083 0.00125 0.00118 0.02043 7 R7 0.65493 0.47240 0.00324 0.02347 8 R8 -0.00085 0.00238 -0.00295 0.02459 9 R9 0.00003 -0.00288 0.00088 0.02640 10 R10 -0.04247 0.04760 -0.00216 0.02771 11 R11 -0.00017 -0.00273 -0.00032 0.02978 12 R12 -0.00074 0.00346 0.00842 0.03122 13 R13 0.02249 -0.07888 0.00663 0.03492 14 R14 0.00076 0.00204 -0.00428 0.04718 15 R15 0.00262 -0.00467 -0.01516 0.05157 16 R16 0.00282 -0.00021 0.01143 0.08673 17 A1 0.08801 0.20888 0.00372 0.09129 18 A2 0.01036 -0.06600 -0.00820 0.09887 19 A3 -0.00149 0.04815 -0.01262 0.10420 20 A4 -0.02997 -0.06849 -0.00346 0.10855 21 A5 0.00813 -0.03970 0.00570 0.11069 22 A6 -0.01715 0.00788 0.00023 0.12015 23 A7 -0.03434 0.02873 -0.00109 0.13480 24 A8 0.02193 -0.02687 0.00155 0.13965 25 A9 0.01401 0.00136 0.00638 0.15208 26 A10 -0.07540 -0.16701 -0.00262 0.15437 27 A11 -0.00870 -0.00354 0.02075 0.17959 28 A12 0.00339 0.05216 0.00923 0.22176 29 A13 0.03139 0.01823 -0.00383 0.34413 30 A14 -0.00942 -0.09540 -0.00003 0.34436 31 A15 0.01516 0.01644 0.00010 0.34436 32 A16 -0.07491 0.16907 -0.00001 0.34436 33 A17 0.00108 -0.03748 0.00003 0.34441 34 A18 0.02760 -0.05582 -0.00003 0.34442 35 A19 0.00185 0.04723 0.00003 0.34442 36 A20 -0.01324 -0.06274 -0.00084 0.34484 37 A21 0.01200 0.01477 -0.00138 0.34596 38 A22 0.01927 0.00983 -0.00072 0.34600 39 A23 -0.01149 -0.02343 0.01491 0.36595 40 A24 -0.00500 0.00283 0.00203 0.36997 41 A25 0.09017 -0.07851 0.01268 0.38773 42 A26 0.01012 -0.12423 -0.01881 0.38892 43 A27 -0.02580 -0.04383 0.000001000.00000 44 A28 -0.00712 0.06637 0.000001000.00000 45 A29 0.00441 0.01718 0.000001000.00000 46 A30 -0.01954 0.02481 0.000001000.00000 47 D1 0.09575 0.12701 0.000001000.00000 48 D2 0.08662 0.11586 0.000001000.00000 49 D3 0.07986 0.13601 0.000001000.00000 50 D4 0.07073 0.12486 0.000001000.00000 51 D5 -0.00040 0.04150 0.000001000.00000 52 D6 -0.00953 0.03035 0.000001000.00000 53 D7 0.03490 0.02161 0.000001000.00000 54 D8 0.05550 -0.12416 0.000001000.00000 55 D9 0.09859 0.02033 0.000001000.00000 56 D10 -0.05413 -0.06176 0.000001000.00000 57 D11 -0.03354 -0.20753 0.000001000.00000 58 D12 0.00956 -0.06304 0.000001000.00000 59 D13 -0.01590 0.01951 0.000001000.00000 60 D14 0.00469 -0.12626 0.000001000.00000 61 D15 0.04779 0.01823 0.000001000.00000 62 D16 0.08043 0.09044 0.000001000.00000 63 D17 0.04912 0.09245 0.000001000.00000 64 D18 -0.00396 -0.24774 0.000001000.00000 65 D19 0.09094 0.09662 0.000001000.00000 66 D20 0.05964 0.09863 0.000001000.00000 67 D21 0.00655 -0.24156 0.000001000.00000 68 D22 -0.00615 0.04800 0.000001000.00000 69 D23 0.04776 0.04947 0.000001000.00000 70 D24 0.09403 -0.02559 0.000001000.00000 71 D25 -0.08159 -0.06686 0.000001000.00000 72 D26 -0.02768 -0.06540 0.000001000.00000 73 D27 0.01859 -0.14046 0.000001000.00000 74 D28 -0.03911 -0.13468 0.000001000.00000 75 D29 0.01481 -0.13321 0.000001000.00000 76 D30 0.06108 -0.20827 0.000001000.00000 77 D31 -0.07480 0.07317 0.000001000.00000 78 D32 -0.08536 0.11928 0.000001000.00000 79 D33 0.01296 0.01130 0.000001000.00000 80 D34 0.00240 0.05741 0.000001000.00000 81 D35 -0.03684 0.07162 0.000001000.00000 82 D36 -0.04739 0.11772 0.000001000.00000 83 D37 -0.07777 0.09740 0.000001000.00000 84 D38 0.00326 -0.16374 0.000001000.00000 85 D39 -0.06945 0.17600 0.000001000.00000 86 D40 -0.06819 0.04771 0.000001000.00000 87 D41 0.01284 -0.21343 0.000001000.00000 88 D42 -0.05987 0.12631 0.000001000.00000 RFO step: Lambda0=6.267645357D-02 Lambda=-2.06913556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.05801698 RMS(Int)= 0.00527496 Iteration 2 RMS(Cart)= 0.00575529 RMS(Int)= 0.00243491 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00243479 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00243479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54576 -0.02092 0.00000 -0.01053 -0.01097 2.53479 R2 6.24430 -0.00357 0.00000 0.06796 0.06834 6.31264 R3 2.03127 -0.00207 0.00000 -0.00234 -0.00234 2.02893 R4 2.02636 0.00112 0.00000 0.00054 0.00054 2.02691 R5 2.69066 0.01984 0.00000 -0.00413 -0.00485 2.68581 R6 2.03473 -0.00053 0.00000 -0.00081 -0.00081 2.03392 R7 7.27193 -0.03230 0.00000 0.21632 0.21687 7.48880 R8 2.03312 -0.00135 0.00000 -0.00180 -0.00180 2.03132 R9 2.01919 0.00030 0.00000 -0.00268 -0.00268 2.01650 R10 2.56167 -0.01118 0.00000 0.00162 0.00094 2.56261 R11 2.02632 0.00093 0.00000 -0.00001 -0.00001 2.02631 R12 2.02932 -0.00162 0.00000 -0.00188 -0.00188 2.02744 R13 2.70477 0.02233 0.00000 -0.01301 -0.01363 2.69114 R14 2.03730 -0.00108 0.00000 -0.00141 -0.00141 2.03589 R15 2.02132 0.00065 0.00000 -0.00273 -0.00273 2.01859 R16 2.03083 -0.00067 0.00000 -0.00180 -0.00180 2.02903 A1 0.95224 -0.02566 0.00000 0.03655 0.03692 0.98916 A2 2.11800 0.01547 0.00000 0.04918 0.05086 2.16886 A3 2.12054 -0.00993 0.00000 -0.03020 -0.03043 2.09011 A4 2.25745 0.01150 0.00000 -0.02739 -0.02928 2.22817 A5 1.62261 0.00255 0.00000 -0.02596 -0.02597 1.59664 A6 2.03797 -0.00437 0.00000 -0.01648 -0.01814 2.01983 A7 2.16645 -0.00270 0.00000 0.00754 0.00671 2.17317 A8 2.04527 0.00586 0.00000 0.01575 0.01473 2.06001 A9 2.02750 -0.00275 0.00000 -0.00088 -0.00199 2.02550 A10 0.96952 0.01760 0.00000 -0.04325 -0.04088 0.92865 A11 1.98743 -0.00278 0.00000 0.02500 0.02016 2.00759 A12 2.18658 0.00037 0.00000 0.03031 0.02295 2.20953 A13 2.16555 -0.00659 0.00000 -0.04383 -0.04447 2.12108 A14 1.74158 0.00520 0.00000 -0.05347 -0.05318 1.68840 A15 2.08836 -0.00128 0.00000 -0.01281 -0.02230 2.06606 A16 0.78977 -0.02417 0.00000 0.00929 0.00820 0.79797 A17 1.66347 0.00412 0.00000 -0.00200 -0.00121 1.66226 A18 2.26395 0.01097 0.00000 -0.01747 -0.01762 2.24633 A19 2.11242 -0.00934 0.00000 -0.03052 -0.03115 2.08126 A20 2.10702 0.01554 0.00000 0.04634 0.04775 2.15477 A21 2.06366 -0.00611 0.00000 -0.01568 -0.01651 2.04715 A22 2.20138 0.00058 0.00000 -0.01486 -0.01641 2.18497 A23 2.02809 0.00437 0.00000 0.02151 0.02185 2.04994 A24 2.02111 -0.00393 0.00000 0.00342 0.00379 2.02490 A25 1.06777 0.01060 0.00000 -0.02997 -0.02796 1.03980 A26 1.78658 0.00991 0.00000 -0.03387 -0.03582 1.75076 A27 2.13639 -0.00487 0.00000 -0.09641 -0.09616 2.04023 A28 2.15448 -0.00053 0.00000 0.03376 0.02786 2.18235 A29 2.00845 -0.00275 0.00000 0.04706 0.04203 2.05048 A30 2.06421 -0.00272 0.00000 -0.00749 -0.02085 2.04336 D1 0.99109 -0.00981 0.00000 0.07313 0.07222 1.06332 D2 -1.82350 -0.01091 0.00000 -0.00773 -0.00885 -1.83235 D3 3.05975 -0.01054 0.00000 0.02613 0.02654 3.08629 D4 0.24515 -0.01165 0.00000 -0.05473 -0.05453 0.19062 D5 -0.20975 0.00026 0.00000 0.04881 0.04946 -0.16030 D6 -3.02435 -0.00084 0.00000 -0.03205 -0.03161 -3.05596 D7 2.72053 0.00139 0.00000 -0.01686 -0.01773 2.70280 D8 0.59897 0.00792 0.00000 -0.07522 -0.07335 0.52562 D9 -1.76626 0.00554 0.00000 0.06691 0.06370 -1.70256 D10 0.90495 0.00298 0.00000 -0.12444 -0.12381 0.78114 D11 -1.21662 0.00951 0.00000 -0.18280 -0.17943 -1.39605 D12 2.70134 0.00713 0.00000 -0.04066 -0.04239 2.65896 D13 -1.34179 -0.00165 0.00000 -0.05184 -0.05256 -1.39435 D14 2.81983 0.00488 0.00000 -0.11019 -0.10818 2.71165 D15 0.45461 0.00250 0.00000 0.03194 0.02886 0.48347 D16 -1.28524 -0.01169 0.00000 -0.04390 -0.04313 -1.32837 D17 2.97216 -0.00792 0.00000 0.03017 0.03125 3.00341 D18 0.05048 0.01151 0.00000 -0.18949 -0.19016 -0.13968 D19 1.53237 -0.00914 0.00000 0.03902 0.03931 1.57167 D20 -0.49341 -0.00536 0.00000 0.11309 0.11368 -0.37973 D21 2.86809 0.01407 0.00000 -0.10657 -0.10772 2.76037 D22 2.64103 -0.00152 0.00000 -0.05756 -0.05754 2.58350 D23 -1.38089 -0.00430 0.00000 -0.10961 -0.10966 -1.49055 D24 0.95824 0.00129 0.00000 -0.15346 -0.15244 0.80580 D25 -1.94256 0.00915 0.00000 -0.02298 -0.02470 -1.96726 D26 0.31870 0.00637 0.00000 -0.07503 -0.07683 0.24188 D27 2.65784 0.01196 0.00000 -0.11888 -0.11961 2.53823 D28 0.43611 0.00690 0.00000 -0.14667 -0.14594 0.29017 D29 2.69737 0.00412 0.00000 -0.19872 -0.19807 2.49930 D30 -1.24668 0.00971 0.00000 -0.24257 -0.24085 -1.48753 D31 0.91528 -0.00606 0.00000 0.06674 0.06625 0.98154 D32 -1.94187 -0.00986 0.00000 0.02262 0.02240 -1.91946 D33 -0.19508 0.00141 0.00000 0.01669 0.01718 -0.17790 D34 -3.05224 -0.00239 0.00000 -0.02743 -0.02667 -3.07891 D35 2.96123 -0.00693 0.00000 0.00597 0.00531 2.96653 D36 0.10407 -0.01073 0.00000 -0.03815 -0.03854 0.06553 D37 -1.46538 -0.01379 0.00000 -0.08341 -0.08284 -1.54823 D38 0.03483 0.00724 0.00000 -0.16998 -0.17120 -0.13637 D39 2.81590 -0.01194 0.00000 0.05572 0.05835 2.87425 D40 1.39276 -0.00882 0.00000 -0.03685 -0.03691 1.35585 D41 2.89297 0.01220 0.00000 -0.12342 -0.12526 2.76771 D42 -0.60914 -0.00697 0.00000 0.10228 0.10428 -0.50486 Item Value Threshold Converged? Maximum Force 0.032303 0.000450 NO RMS Force 0.009704 0.000300 NO Maximum Displacement 0.225378 0.001800 NO RMS Displacement 0.060481 0.001200 NO Predicted change in Energy= 2.201258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432677 -0.091059 1.730006 2 6 0 0.381836 0.830561 1.194831 3 6 0 -0.040460 1.867345 0.319188 4 6 0 0.442184 -1.959111 -0.591800 5 6 0 -0.393270 -0.981504 -1.022192 6 6 0 0.017799 0.271385 -1.560081 7 1 0 -0.102498 -0.901495 2.352040 8 1 0 1.443130 0.659364 1.247564 9 1 0 -1.432508 -1.060585 -0.749419 10 1 0 1.023376 0.631340 -1.576877 11 1 0 -0.716594 0.847935 -2.090292 12 1 0 -1.495073 0.011568 1.623986 13 1 0 0.710933 2.599796 0.085965 14 1 0 -1.008866 1.978246 -0.115054 15 1 0 1.491621 -1.879325 -0.796982 16 1 0 0.111069 -2.824459 -0.050881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341353 0.000000 3 C 2.445320 1.421268 0.000000 4 C 3.105767 3.313301 3.962904 0.000000 5 C 2.892929 2.966404 3.168550 1.356074 0.000000 6 C 3.340504 2.834561 2.466198 2.468357 1.424090 7 H 1.073662 2.138629 3.435522 3.175127 3.387682 8 H 2.077146 1.076306 2.126532 3.352845 3.349119 9 H 2.843798 3.263186 3.413574 2.084865 1.077346 10 H 3.684756 2.851951 2.500903 2.831713 2.217166 11 H 3.944236 3.463940 2.702212 3.386407 2.142947 12 H 1.072594 2.092298 2.694867 3.542069 3.033549 13 H 3.354313 2.113784 1.074928 4.616842 3.908067 14 H 2.831654 2.228683 1.067087 4.223223 3.156260 15 H 3.645064 3.541529 4.198886 1.072279 2.099908 16 H 3.307369 3.870954 4.708814 1.072873 2.143428 6 7 8 9 10 6 C 0.000000 7 H 4.085928 0.000000 8 H 3.172533 2.458682 0.000000 9 H 2.129485 3.378355 3.900699 0.000000 10 H 1.068192 4.365039 2.855599 3.094941 0.000000 11 H 1.073716 4.813724 3.980106 2.439861 1.827020 12 H 3.534766 1.817419 3.032222 2.605086 4.119736 13 H 2.934518 4.249213 2.377121 4.323262 2.595667 14 H 2.460796 3.898842 3.099751 3.133111 2.842725 15 H 2.716620 3.662473 3.259979 3.036960 2.670380 16 H 3.445379 3.085033 3.949350 2.445779 3.886324 11 12 13 14 15 11 H 0.000000 12 H 3.886052 0.000000 13 H 3.137347 3.732412 0.000000 14 H 2.294470 2.669922 1.839685 0.000000 15 H 3.739894 4.284496 4.631587 4.647399 0.000000 16 H 4.281436 3.664412 5.459039 4.931972 1.831903 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 -0.944574 -1.458291 -0.373961 2 6 0 -1.356122 -0.474977 0.440257 3 6 0 -1.707904 0.832966 0.009518 4 6 0 1.952745 -0.637554 0.386118 5 6 0 1.376552 0.266974 -0.443801 6 6 0 0.682570 1.438345 -0.026294 7 1 0 -0.633410 -2.429838 -0.039262 8 1 0 -1.209750 -0.600560 1.499143 9 1 0 1.246147 -0.017375 -1.474731 10 1 0 0.434763 1.676663 0.985056 11 1 0 0.494354 2.193070 -0.766449 12 1 0 -1.004275 -1.329113 -1.437073 13 1 0 -2.142608 1.459644 0.766998 14 1 0 -1.580841 1.235709 -0.970446 15 1 0 2.043773 -0.407679 1.429504 16 1 0 2.332238 -1.585299 0.056235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402014 2.7508796 1.9984951 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 218.0244221750 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) = -231.549903930 A.U. after 14 cycles Convg = 0.4752D-08 -V/T = 2.0027 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 0.003184929 0.004373020 0.008330802 2 6 -0.016530965 -0.010764265 0.007066871 3 6 0.020393117 -0.044422142 -0.043847124 4 6 -0.011945332 0.024728414 -0.003881386 5 6 0.017346171 -0.006913280 0.014440517 6 6 -0.008458397 0.033529103 0.029211290 7 1 0.003682080 0.002142447 -0.002575143 8 1 0.000708493 0.007717106 0.008318110 9 1 -0.001317683 -0.003263327 -0.009224150 10 1 0.006005427 -0.014405998 -0.015886936 11 1 0.004756744 -0.000806757 -0.005275449 12 1 -0.002108447 -0.001183841 0.000428867 13 1 -0.005679336 0.002526547 -0.006815599 14 1 -0.009785710 0.008541283 0.021927828 15 1 0.002251882 -0.002187361 0.001684512 16 1 -0.002502974 0.000389051 -0.003903012 ------------------------------------------------------------------- Cartesian Forces: Max 0.044422142 RMS 0.014287699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027288824 RMS 0.006982607 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03376 0.00629 0.01086 0.01413 0.01551 Eigenvalues --- 0.02145 0.02266 0.02521 0.02750 0.03004 Eigenvalues --- 0.03066 0.03167 0.03551 0.04514 0.05960 Eigenvalues --- 0.08212 0.09080 0.09727 0.10472 0.10556 Eigenvalues --- 0.11262 0.12247 0.13588 0.13924 0.15498 Eigenvalues --- 0.15586 0.17936 0.22083 0.34409 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34523 0.34596 0.34603 0.36775 0.36975 Eigenvalues --- 0.38816 0.389181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D21 A1 D41 1 0.45961 -0.25751 -0.24547 0.21291 -0.21201 D30 D11 D39 A16 D38 1 -0.20610 -0.19294 0.18476 0.17040 -0.16818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04225 0.06485 -0.06141 -0.03376 2 R2 -0.63343 0.03806 -0.00311 0.00629 3 R3 0.00299 0.00344 0.00124 0.01086 4 R4 0.00258 -0.00210 0.00200 0.01413 5 R5 -0.02811 -0.06096 0.00014 0.01551 6 R6 0.00094 0.00135 0.00378 0.02145 7 R7 0.64838 0.45961 -0.00459 0.02266 8 R8 -0.00070 0.00223 0.00089 0.02521 9 R9 0.00025 -0.00240 -0.00235 0.02750 10 R10 -0.04189 0.04571 0.00265 0.03004 11 R11 -0.00006 -0.00188 0.00369 0.03066 12 R12 -0.00057 0.00294 0.00351 0.03167 13 R13 0.02401 -0.07866 -0.00159 0.03551 14 R14 0.00088 0.00182 -0.00331 0.04514 15 R15 0.00284 -0.00417 -0.00383 0.05960 16 R16 0.00299 -0.00077 0.00688 0.08212 17 A1 0.08893 0.21291 0.00095 0.09080 18 A2 0.01289 -0.06193 0.00549 0.09727 19 A3 -0.00135 0.04851 0.00497 0.10472 20 A4 -0.03391 -0.06781 -0.00013 0.10556 21 A5 0.01160 -0.04164 0.00469 0.11262 22 A6 -0.01849 0.00442 -0.00019 0.12247 23 A7 -0.03545 0.02989 -0.00054 0.13588 24 A8 0.01928 -0.02760 0.00196 0.13924 25 A9 0.01706 0.00105 0.00420 0.15498 26 A10 -0.07553 -0.15924 0.00021 0.15586 27 A11 -0.01221 -0.02145 0.01134 0.17936 28 A12 -0.00410 0.02621 0.00489 0.22083 29 A13 0.03686 0.01443 -0.00276 0.34409 30 A14 -0.00345 -0.08730 -0.00004 0.34436 31 A15 0.01625 -0.00519 0.00003 0.34436 32 A16 -0.07735 0.17040 -0.00056 0.34437 33 A17 -0.00107 -0.03394 0.00006 0.34441 34 A18 0.03311 -0.05881 -0.00006 0.34441 35 A19 0.00468 0.04506 0.00015 0.34442 36 A20 -0.01813 -0.05719 0.00251 0.34523 37 A21 0.01356 0.01197 -0.00048 0.34596 38 A22 0.01805 0.01164 0.00053 0.34603 39 A23 -0.00977 -0.02415 0.00063 0.36775 40 A24 -0.00595 0.00442 0.00229 0.36975 41 A25 0.09426 -0.07084 0.00574 0.38816 42 A26 0.00828 -0.12754 0.00694 0.38918 43 A27 -0.02911 -0.04829 0.000001000.00000 44 A28 -0.00131 0.04622 0.000001000.00000 45 A29 0.01060 -0.00330 0.000001000.00000 46 A30 -0.01804 -0.00495 0.000001000.00000 47 D1 0.09314 0.12012 0.000001000.00000 48 D2 0.08587 0.10404 0.000001000.00000 49 D3 0.08373 0.15173 0.000001000.00000 50 D4 0.07646 0.13565 0.000001000.00000 51 D5 -0.00031 0.04502 0.000001000.00000 52 D6 -0.00759 0.02894 0.000001000.00000 53 D7 0.03559 0.01926 0.000001000.00000 54 D8 0.05952 -0.12325 0.000001000.00000 55 D9 0.09427 0.01274 0.000001000.00000 56 D10 -0.04742 -0.05044 0.000001000.00000 57 D11 -0.02349 -0.19294 0.000001000.00000 58 D12 0.01127 -0.05695 0.000001000.00000 59 D13 -0.01378 0.02156 0.000001000.00000 60 D14 0.01016 -0.12094 0.000001000.00000 61 D15 0.04491 0.01505 0.000001000.00000 62 D16 0.08739 0.09205 0.000001000.00000 63 D17 0.04857 0.09296 0.000001000.00000 64 D18 0.00303 -0.25751 0.000001000.00000 65 D19 0.09500 0.10409 0.000001000.00000 66 D20 0.05619 0.10499 0.000001000.00000 67 D21 0.01065 -0.24547 0.000001000.00000 68 D22 0.00039 0.05311 0.000001000.00000 69 D23 0.05588 0.05685 0.000001000.00000 70 D24 0.10296 -0.01298 0.000001000.00000 71 D25 -0.07801 -0.06478 0.000001000.00000 72 D26 -0.02253 -0.06105 0.000001000.00000 73 D27 0.02456 -0.13087 0.000001000.00000 74 D28 -0.03507 -0.14001 0.000001000.00000 75 D29 0.02042 -0.13627 0.000001000.00000 76 D30 0.06750 -0.20610 0.000001000.00000 77 D31 -0.07608 0.07897 0.000001000.00000 78 D32 -0.08674 0.11978 0.000001000.00000 79 D33 0.01206 0.02034 0.000001000.00000 80 D34 0.00140 0.06115 0.000001000.00000 81 D35 -0.03747 0.08929 0.000001000.00000 82 D36 -0.04812 0.13010 0.000001000.00000 83 D37 -0.08019 0.10147 0.000001000.00000 84 D38 0.00824 -0.16818 0.000001000.00000 85 D39 -0.07457 0.18476 0.000001000.00000 86 D40 -0.07020 0.05764 0.000001000.00000 87 D41 0.01823 -0.21201 0.000001000.00000 88 D42 -0.06459 0.14093 0.000001000.00000 RFO step: Lambda0=4.681037313D-02 Lambda=-6.30497544D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.06421678 RMS(Int)= 0.00338593 Iteration 2 RMS(Cart)= 0.00405274 RMS(Int)= 0.00190075 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00190073 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00190073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00976 0.00000 0.01893 0.01894 2.55373 R2 6.31264 0.00067 0.00000 0.12434 0.12450 6.43713 R3 2.02893 -0.00198 0.00000 -0.00320 -0.00320 2.02573 R4 2.02691 0.00193 0.00000 0.00411 0.00411 2.03102 R5 2.68581 0.00696 0.00000 -0.02592 -0.02616 2.65965 R6 2.03392 -0.00012 0.00000 0.00046 0.00046 2.03438 R7 7.48880 -0.02729 0.00000 0.20880 0.20888 7.69769 R8 2.03132 -0.00077 0.00000 -0.00072 -0.00072 2.03060 R9 2.01650 0.00085 0.00000 0.00031 0.00031 2.01682 R10 2.56261 -0.00957 0.00000 0.00294 0.00266 2.56527 R11 2.02631 0.00172 0.00000 0.00344 0.00344 2.02976 R12 2.02744 -0.00151 0.00000 -0.00239 -0.00239 2.02505 R13 2.69114 0.00878 0.00000 -0.03257 -0.03266 2.65848 R14 2.03589 -0.00082 0.00000 -0.00113 -0.00113 2.03476 R15 2.01859 0.00105 0.00000 -0.00001 -0.00001 2.01858 R16 2.02903 -0.00108 0.00000 -0.00359 -0.00359 2.02544 A1 0.98916 -0.01727 0.00000 0.06570 0.06623 1.05538 A2 2.16886 0.00766 0.00000 -0.00566 -0.00619 2.16268 A3 2.09011 -0.00502 0.00000 0.01331 0.01366 2.10377 A4 2.22817 0.00894 0.00000 -0.00036 -0.00041 2.22776 A5 1.59664 0.00174 0.00000 -0.03214 -0.03317 1.56347 A6 2.01983 -0.00206 0.00000 -0.00987 -0.01001 2.00981 A7 2.17317 -0.00144 0.00000 0.01729 0.01671 2.18988 A8 2.06001 0.00331 0.00000 0.00157 0.00093 2.06093 A9 2.02550 -0.00174 0.00000 -0.00487 -0.00572 2.01978 A10 0.92865 0.01377 0.00000 -0.04426 -0.04279 0.88585 A11 2.00759 -0.00110 0.00000 -0.00288 -0.00700 2.00059 A12 2.20953 0.00130 0.00000 0.02566 0.01804 2.22757 A13 2.12108 -0.00439 0.00000 -0.03355 -0.03501 2.08606 A14 1.68840 0.00383 0.00000 -0.05430 -0.05196 1.63644 A15 2.06606 -0.00017 0.00000 -0.02304 -0.03031 2.03575 A16 0.79797 -0.01536 0.00000 0.05048 0.05030 0.84827 A17 1.66226 0.00258 0.00000 -0.01250 -0.01261 1.64965 A18 2.24633 0.00822 0.00000 -0.00400 -0.00434 2.24199 A19 2.08126 -0.00464 0.00000 0.00766 0.00718 2.08845 A20 2.15477 0.00834 0.00000 0.00240 0.00279 2.15756 A21 2.04715 -0.00369 0.00000 -0.01012 -0.01035 2.03680 A22 2.18497 0.00138 0.00000 0.00658 0.00616 2.19113 A23 2.04994 0.00178 0.00000 -0.00110 -0.00096 2.04898 A24 2.02490 -0.00247 0.00000 -0.00082 -0.00080 2.02410 A25 1.03980 0.00757 0.00000 -0.02793 -0.02635 1.01345 A26 1.75076 0.00848 0.00000 -0.04802 -0.04806 1.70270 A27 2.04023 -0.00265 0.00000 -0.07517 -0.07580 1.96443 A28 2.18235 -0.00004 0.00000 0.03169 0.02635 2.20869 A29 2.05048 -0.00128 0.00000 0.01385 0.00881 2.05928 A30 2.04336 -0.00063 0.00000 -0.02166 -0.03139 2.01197 D1 1.06332 -0.00813 0.00000 0.05733 0.05663 1.11995 D2 -1.83235 -0.00858 0.00000 -0.01088 -0.01168 -1.84403 D3 3.08629 -0.00737 0.00000 0.08791 0.08801 -3.10889 D4 0.19062 -0.00782 0.00000 0.01970 0.01970 0.21032 D5 -0.16030 -0.00062 0.00000 0.06092 0.06058 -0.09971 D6 -3.05596 -0.00107 0.00000 -0.00730 -0.00773 -3.06369 D7 2.70280 -0.00054 0.00000 -0.01237 -0.01214 2.69067 D8 0.52562 0.00591 0.00000 -0.08304 -0.08108 0.44454 D9 -1.70256 0.00174 0.00000 0.02895 0.02768 -1.67488 D10 0.78114 0.00304 0.00000 -0.04319 -0.04337 0.73776 D11 -1.39605 0.00949 0.00000 -0.11386 -0.11232 -1.50837 D12 2.65896 0.00532 0.00000 -0.00187 -0.00356 2.65540 D13 -1.39435 -0.00082 0.00000 0.00141 0.00137 -1.39298 D14 2.71165 0.00563 0.00000 -0.06927 -0.06757 2.64408 D15 0.48347 0.00146 0.00000 0.04272 0.04119 0.52466 D16 -1.32837 -0.00756 0.00000 -0.00409 -0.00397 -1.33234 D17 3.00341 -0.00549 0.00000 0.04559 0.04510 3.04850 D18 -0.13968 0.01254 0.00000 -0.17155 -0.17203 -0.31171 D19 1.57167 -0.00647 0.00000 0.06365 0.06367 1.63535 D20 -0.37973 -0.00440 0.00000 0.11333 0.11274 -0.26699 D21 2.76037 0.01363 0.00000 -0.10381 -0.10439 2.65598 D22 2.58350 -0.00234 0.00000 -0.01008 -0.00952 2.57397 D23 -1.49055 -0.00301 0.00000 -0.01484 -0.01424 -1.50480 D24 0.80580 0.00117 0.00000 -0.04804 -0.04748 0.75832 D25 -1.96726 0.00594 0.00000 -0.01401 -0.01479 -1.98205 D26 0.24188 0.00527 0.00000 -0.01877 -0.01951 0.22237 D27 2.53823 0.00945 0.00000 -0.05197 -0.05274 2.48548 D28 0.29017 0.00625 0.00000 -0.11531 -0.11471 0.17546 D29 2.49930 0.00557 0.00000 -0.12007 -0.11943 2.37987 D30 -1.48753 0.00975 0.00000 -0.15327 -0.15266 -1.64019 D31 0.98154 -0.00500 0.00000 0.05928 0.05882 1.04036 D32 -1.91946 -0.00819 0.00000 0.03588 0.03547 -1.88399 D33 -0.17790 0.00035 0.00000 0.03872 0.03851 -0.13939 D34 -3.07891 -0.00283 0.00000 0.01532 0.01516 -3.06375 D35 2.96653 -0.00424 0.00000 0.06652 0.06651 3.03305 D36 0.06553 -0.00742 0.00000 0.04312 0.04316 0.10869 D37 -1.54823 -0.00983 0.00000 -0.01307 -0.01303 -1.56126 D38 -0.13637 0.00826 0.00000 -0.12573 -0.12654 -0.26291 D39 2.87425 -0.00997 0.00000 0.09498 0.09531 2.96956 D40 1.35585 -0.00618 0.00000 0.00998 0.00999 1.36584 D41 2.76771 0.01191 0.00000 -0.10267 -0.10352 2.66419 D42 -0.50486 -0.00632 0.00000 0.11803 0.11833 -0.38653 Item Value Threshold Converged? Maximum Force 0.027289 0.000450 NO RMS Force 0.006983 0.000300 NO Maximum Displacement 0.210836 0.001800 NO RMS Displacement 0.066039 0.001200 NO Predicted change in Energy= 2.307927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443410 -0.089420 1.714272 2 6 0 0.382907 0.859963 1.222247 3 6 0 -0.008671 1.946371 0.417740 4 6 0 0.454811 -1.972657 -0.591873 5 6 0 -0.399985 -1.022729 -1.049818 6 6 0 -0.025803 0.190995 -1.654768 7 1 0 -0.122277 -0.891151 2.349272 8 1 0 1.444298 0.704989 1.313831 9 1 0 -1.434589 -1.107827 -0.763909 10 1 0 0.944822 0.636721 -1.639407 11 1 0 -0.792812 0.780366 -2.116432 12 1 0 -1.506939 -0.010096 1.581080 13 1 0 0.776346 2.646303 0.197534 14 1 0 -0.915109 2.054380 -0.135192 15 1 0 1.505893 -1.884081 -0.794539 16 1 0 0.140518 -2.842128 -0.050037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351376 0.000000 3 C 2.452435 1.407425 0.000000 4 C 3.109934 3.364512 4.073441 0.000000 5 C 2.917729 3.052823 3.335028 1.357480 0.000000 6 C 3.406384 2.981907 2.716050 2.458073 1.406806 7 H 1.071972 2.142848 3.434421 3.186381 3.412953 8 H 2.086835 1.076548 2.110717 3.432286 3.460235 9 H 2.856741 3.334712 3.571788 2.085032 1.076750 10 H 3.701571 2.924832 2.618432 2.854172 2.215829 11 H 3.943717 3.540540 2.897667 3.385260 2.131463 12 H 1.074768 2.111227 2.725055 3.524462 3.028597 13 H 3.357452 2.096626 1.074546 4.696951 4.049870 14 H 2.870348 2.225785 1.067253 4.278115 3.251230 15 H 3.648934 3.585847 4.293704 1.074101 2.107003 16 H 3.321318 3.922108 4.813605 1.071608 2.145207 6 7 8 9 10 6 C 0.000000 7 H 4.148817 0.000000 8 H 3.352307 2.464540 0.000000 9 H 2.113113 3.385411 3.986389 0.000000 10 H 1.068186 4.402573 2.995955 3.077588 0.000000 11 H 1.071819 4.815195 4.095979 2.409662 1.807639 12 H 3.564395 1.812089 3.048371 2.590217 4.098907 13 H 3.178522 4.236871 2.336873 4.461626 2.727848 14 H 2.563626 3.934120 3.080150 3.265685 2.780605 15 H 2.718828 3.677009 3.339507 3.041372 2.717176 16 H 3.435499 3.103556 4.017713 2.449158 3.908374 11 12 13 14 15 11 H 0.000000 12 H 3.847909 0.000000 13 H 3.361312 3.766171 0.000000 14 H 2.358682 2.749165 1.822664 0.000000 15 H 3.759085 4.269958 4.694766 4.669846 0.000000 16 H 4.273588 3.659927 5.530682 5.009729 1.826577 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 -0.962870 -1.420292 -0.414761 2 6 0 -1.415349 -0.455783 0.416625 3 6 0 -1.815074 0.836378 0.027541 4 6 0 1.941058 -0.689042 0.424382 5 6 0 1.435221 0.241697 -0.424503 6 6 0 0.829174 1.452701 -0.043350 7 1 0 -0.691894 -2.406882 -0.094864 8 1 0 -1.325011 -0.617473 1.477121 9 1 0 1.312963 -0.042687 -1.455799 10 1 0 0.481130 1.710130 0.933183 11 1 0 0.616612 2.171714 -0.809271 12 1 0 -0.967730 -1.270338 -1.479005 13 1 0 -2.230252 1.433761 0.818369 14 1 0 -1.589612 1.340963 -0.885471 15 1 0 2.011207 -0.469330 1.473428 16 1 0 2.309631 -1.643810 0.106709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6261804 2.5797881 1.9096918 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 215.5629346752 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) = -231.526962833 A.U. after 14 cycles Convg = 0.3297D-08 -V/T = 2.0026 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 0.001450566 -0.003197104 0.003568702 2 6 -0.016155776 -0.003031211 0.002797716 3 6 0.026077981 -0.037236472 -0.036022293 4 6 -0.004161664 0.019099025 0.004992200 5 6 0.012226273 0.005304752 0.006335168 6 6 -0.010946733 0.023532783 0.023831854 7 1 0.004606826 0.001256392 -0.001829642 8 1 -0.000215624 0.006494599 0.010450067 9 1 -0.002377190 -0.005525636 -0.010645101 10 1 0.008696141 -0.014983588 -0.012994220 11 1 0.001124994 -0.000245255 -0.004259217 12 1 0.000289806 0.000557664 -0.000164265 13 1 -0.004135579 0.003709038 -0.005312106 14 1 -0.013654883 0.005251923 0.020674703 15 1 0.000430461 -0.001640728 0.000577159 16 1 -0.003255597 0.000653819 -0.002000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.037236472 RMS 0.012135012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023068783 RMS 0.004919991 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 --- -0.03800 0.00736 0.01122 0.01389 0.01540 Eigenvalues --- 0.02096 0.02349 0.02549 0.02791 0.03085 Eigenvalues --- 0.03231 0.03350 0.03679 0.04370 0.06321 Eigenvalues --- 0.07786 0.09204 0.09604 0.10349 0.10693 Eigenvalues --- 0.11468 0.12304 0.13759 0.13904 0.15637 Eigenvalues --- 0.15761 0.18283 0.21964 0.34416 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34446 Eigenvalues --- 0.34535 0.34596 0.34607 0.36947 0.37229 Eigenvalues --- 0.38861 0.389691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 A1 D39 D21 1 0.41254 -0.24180 0.23423 0.22215 -0.21773 D30 A16 D42 D41 D11 1 -0.20721 0.19120 0.18765 -0.18655 -0.18426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04210 0.06431 -0.04269 -0.03800 2 R2 -0.63854 0.03844 0.00109 0.00736 3 R3 0.00316 0.00430 0.00157 0.01122 4 R4 0.00250 -0.00501 0.00224 0.01389 5 R5 -0.02967 -0.06398 0.00013 0.01540 6 R6 0.00097 0.00103 -0.00615 0.02096 7 R7 0.64276 0.41254 -0.00185 0.02349 8 R8 -0.00063 0.00570 -0.00033 0.02549 9 R9 0.00031 0.00289 -0.00401 0.02791 10 R10 -0.04235 0.05550 -0.00386 0.03085 11 R11 -0.00012 -0.00297 0.00203 0.03231 12 R12 -0.00044 0.00332 -0.00075 0.03350 13 R13 0.02744 -0.08819 -0.00246 0.03679 14 R14 0.00096 0.00297 -0.00497 0.04370 15 R15 0.00291 0.00100 0.00456 0.06321 16 R16 0.00317 0.00486 0.00600 0.07786 17 A1 0.08874 0.23423 -0.00158 0.09204 18 A2 0.01218 -0.06020 0.00603 0.09604 19 A3 -0.00173 0.03968 0.00084 0.10349 20 A4 -0.03392 -0.04735 0.00256 0.10693 21 A5 0.01083 -0.06886 0.00261 0.11468 22 A6 -0.01938 0.00655 -0.00209 0.12304 23 A7 -0.03362 0.03822 0.00018 0.13759 24 A8 0.01659 -0.03735 -0.00319 0.13904 25 A9 0.01747 0.00323 0.00016 0.15637 26 A10 -0.07615 -0.15982 0.00060 0.15761 27 A11 -0.01318 -0.03137 -0.00519 0.18283 28 A12 -0.01169 -0.00459 0.00061 0.21964 29 A13 0.03777 0.02346 0.00013 0.34416 30 A14 0.00563 -0.07482 -0.00010 0.34436 31 A15 0.01798 -0.02423 0.00065 0.34437 32 A16 -0.08274 0.19120 0.00035 0.34438 33 A17 0.00118 -0.04485 0.00001 0.34441 34 A18 0.03465 -0.05225 0.00012 0.34442 35 A19 0.00557 0.04109 -0.00219 0.34446 36 A20 -0.01897 -0.05072 0.00163 0.34535 37 A21 0.01472 0.00737 0.00017 0.34596 38 A22 0.01172 0.01535 0.00038 0.34607 39 A23 -0.00653 -0.02686 -0.00047 0.36947 40 A24 -0.00320 0.00594 -0.00543 0.37229 41 A25 0.09895 -0.07799 -0.00068 0.38861 42 A26 0.00318 -0.12559 0.00095 0.38969 43 A27 -0.02841 -0.05445 0.000001000.00000 44 A28 0.00516 0.02680 0.000001000.00000 45 A29 0.01690 -0.02490 0.000001000.00000 46 A30 -0.01549 -0.02852 0.000001000.00000 47 D1 0.08762 0.10448 0.000001000.00000 48 D2 0.08240 0.07604 0.000001000.00000 49 D3 0.08310 0.17127 0.000001000.00000 50 D4 0.07789 0.14283 0.000001000.00000 51 D5 -0.00335 0.03908 0.000001000.00000 52 D6 -0.00857 0.01063 0.000001000.00000 53 D7 0.03359 0.03860 0.000001000.00000 54 D8 0.06205 -0.10681 0.000001000.00000 55 D9 0.08980 0.01982 0.000001000.00000 56 D10 -0.04598 -0.03886 0.000001000.00000 57 D11 -0.01751 -0.18426 0.000001000.00000 58 D12 0.01024 -0.05764 0.000001000.00000 59 D13 -0.01353 0.03715 0.000001000.00000 60 D14 0.01493 -0.10826 0.000001000.00000 61 D15 0.04268 0.01837 0.000001000.00000 62 D16 0.08838 0.11903 0.000001000.00000 63 D17 0.04520 0.09875 0.000001000.00000 64 D18 0.00882 -0.24180 0.000001000.00000 65 D19 0.09356 0.14309 0.000001000.00000 66 D20 0.05039 0.12281 0.000001000.00000 67 D21 0.01400 -0.21773 0.000001000.00000 68 D22 0.00631 0.07478 0.000001000.00000 69 D23 0.05859 0.07540 0.000001000.00000 70 D24 0.10815 -0.00262 0.000001000.00000 71 D25 -0.07340 -0.05641 0.000001000.00000 72 D26 -0.02112 -0.05578 0.000001000.00000 73 D27 0.02843 -0.13380 0.000001000.00000 74 D28 -0.02990 -0.12981 0.000001000.00000 75 D29 0.02237 -0.12919 0.000001000.00000 76 D30 0.07193 -0.20721 0.000001000.00000 77 D31 -0.07320 0.07984 0.000001000.00000 78 D32 -0.08386 0.11109 0.000001000.00000 79 D33 0.01249 0.01560 0.000001000.00000 80 D34 0.00183 0.04685 0.000001000.00000 81 D35 -0.04048 0.10561 0.000001000.00000 82 D36 -0.05113 0.13686 0.000001000.00000 83 D37 -0.08020 0.13406 0.000001000.00000 84 D38 0.01358 -0.15205 0.000001000.00000 85 D39 -0.07768 0.22215 0.000001000.00000 86 D40 -0.07008 0.09955 0.000001000.00000 87 D41 0.02370 -0.18655 0.000001000.00000 88 D42 -0.06757 0.18765 0.000001000.00000 RFO step: Lambda0=2.772785960D-02 Lambda=-5.32954188D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.11251017 RMS(Int)= 0.00638230 Iteration 2 RMS(Cart)= 0.00787397 RMS(Int)= 0.00284595 Iteration 3 RMS(Cart)= 0.00003523 RMS(Int)= 0.00284579 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00284579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55373 -0.00572 0.00000 0.02911 0.02896 2.58269 R2 6.43713 0.00017 0.00000 0.06650 0.06791 6.50505 R3 2.02573 -0.00064 0.00000 0.00079 0.00079 2.02653 R4 2.03102 -0.00023 0.00000 -0.00176 -0.00176 2.02926 R5 2.65965 0.00190 0.00000 -0.02910 -0.02876 2.63089 R6 2.03438 -0.00026 0.00000 0.00058 0.00058 2.03496 R7 7.69769 -0.02307 0.00000 0.12517 0.12376 7.82145 R8 2.03060 0.00048 0.00000 0.00498 0.00498 2.03558 R9 2.01682 0.00142 0.00000 0.00745 0.00745 2.02427 R10 2.56527 -0.00204 0.00000 0.02847 0.02905 2.59432 R11 2.02976 0.00018 0.00000 0.00033 0.00033 2.03009 R12 2.02505 -0.00059 0.00000 0.00042 0.00042 2.02547 R13 2.65848 0.00064 0.00000 -0.04432 -0.04440 2.61408 R14 2.03476 -0.00011 0.00000 0.00172 0.00172 2.03648 R15 2.01858 0.00146 0.00000 0.00667 0.00667 2.02525 R16 2.02544 0.00089 0.00000 0.00576 0.00576 2.03120 A1 1.05538 -0.00914 0.00000 0.11716 0.11895 1.17433 A2 2.16268 0.00443 0.00000 -0.02489 -0.02973 2.13295 A3 2.10377 -0.00439 0.00000 0.01854 0.01971 2.12348 A4 2.22776 0.00545 0.00000 0.02981 0.03066 2.25842 A5 1.56347 -0.00052 0.00000 -0.06843 -0.07025 1.49322 A6 2.00981 0.00033 0.00000 -0.00243 -0.00175 2.00807 A7 2.18988 -0.00017 0.00000 0.03484 0.03381 2.22369 A8 2.06093 0.00027 0.00000 -0.02166 -0.02256 2.03838 A9 2.01978 0.00002 0.00000 -0.00127 -0.00223 2.01756 A10 0.88585 0.00739 0.00000 -0.07247 -0.07075 0.81510 A11 2.00059 0.00222 0.00000 -0.02925 -0.03084 1.96975 A12 2.22757 0.00008 0.00000 0.01890 0.00650 2.23408 A13 2.08606 -0.00014 0.00000 0.01124 0.00737 2.09343 A14 1.63644 0.00271 0.00000 -0.05960 -0.05194 1.58449 A15 2.03575 0.00040 0.00000 -0.02852 -0.03345 2.00230 A16 0.84827 -0.00743 0.00000 0.11203 0.11286 0.96113 A17 1.64965 0.00122 0.00000 -0.03867 -0.04096 1.60868 A18 2.24199 0.00400 0.00000 0.00139 0.00198 2.24397 A19 2.08845 -0.00298 0.00000 0.01874 0.01804 2.10648 A20 2.15756 0.00441 0.00000 -0.00908 -0.00990 2.14766 A21 2.03680 -0.00138 0.00000 -0.01138 -0.01183 2.02497 A22 2.19113 0.00026 0.00000 0.01710 0.01766 2.20880 A23 2.04898 0.00068 0.00000 -0.01394 -0.01379 2.03519 A24 2.02410 -0.00036 0.00000 -0.00057 -0.00135 2.02275 A25 1.01345 0.00238 0.00000 -0.05034 -0.04788 0.96557 A26 1.70270 0.00612 0.00000 -0.07325 -0.06986 1.63285 A27 1.96443 0.00081 0.00000 -0.06346 -0.06689 1.89754 A28 2.20869 -0.00078 0.00000 0.02795 0.01845 2.22715 A29 2.05928 0.00053 0.00000 -0.01625 -0.02377 2.03551 A30 2.01197 0.00123 0.00000 -0.03117 -0.04214 1.96982 D1 1.11995 -0.00582 0.00000 0.02908 0.02875 1.14870 D2 -1.84403 -0.00668 0.00000 -0.05368 -0.05368 -1.89771 D3 -3.10889 -0.00456 0.00000 0.12725 0.12696 -2.98192 D4 0.21032 -0.00542 0.00000 0.04450 0.04453 0.25485 D5 -0.09971 -0.00104 0.00000 0.04359 0.04260 -0.05711 D6 -3.06369 -0.00189 0.00000 -0.03916 -0.03983 -3.10353 D7 2.69067 0.00047 0.00000 0.05161 0.05456 2.74523 D8 0.44454 0.00644 0.00000 -0.04986 -0.04618 0.39836 D9 -1.67488 0.00121 0.00000 0.05379 0.05565 -1.61923 D10 0.73776 0.00187 0.00000 0.02218 0.02088 0.75865 D11 -1.50837 0.00784 0.00000 -0.07930 -0.07985 -1.58822 D12 2.65540 0.00261 0.00000 0.02436 0.02198 2.67738 D13 -1.39298 -0.00069 0.00000 0.07328 0.07355 -1.31943 D14 2.64408 0.00529 0.00000 -0.02820 -0.02718 2.61689 D15 0.52466 0.00005 0.00000 0.07545 0.07465 0.59930 D16 -1.33234 -0.00331 0.00000 0.08935 0.08933 -1.24301 D17 3.04850 -0.00307 0.00000 0.06876 0.06642 3.11493 D18 -0.31171 0.01213 0.00000 -0.15329 -0.15341 -0.46512 D19 1.63535 -0.00246 0.00000 0.16842 0.16903 1.80438 D20 -0.26699 -0.00221 0.00000 0.14783 0.14612 -0.12087 D21 2.65598 0.01299 0.00000 -0.07423 -0.07371 2.58226 D22 2.57397 -0.00154 0.00000 0.07409 0.07677 2.65074 D23 -1.50480 -0.00303 0.00000 0.07960 0.08238 -1.42242 D24 0.75832 -0.00069 0.00000 0.02132 0.02330 0.78162 D25 -1.98205 0.00488 0.00000 -0.00635 -0.00638 -1.98843 D26 0.22237 0.00339 0.00000 -0.00085 -0.00077 0.22160 D27 2.48548 0.00573 0.00000 -0.05913 -0.05985 2.42563 D28 0.17546 0.00726 0.00000 -0.07962 -0.08031 0.09515 D29 2.37987 0.00578 0.00000 -0.07412 -0.07470 2.30517 D30 -1.64019 0.00812 0.00000 -0.13239 -0.13378 -1.77397 D31 1.04036 -0.00191 0.00000 0.04015 0.03720 1.07756 D32 -1.88399 -0.00513 0.00000 0.02592 0.02290 -1.86109 D33 -0.13939 -0.00019 0.00000 0.01666 0.01533 -0.12406 D34 -3.06375 -0.00342 0.00000 0.00244 0.00103 -3.06271 D35 3.03305 -0.00182 0.00000 0.08544 0.08525 3.11830 D36 0.10869 -0.00505 0.00000 0.07122 0.07096 0.17965 D37 -1.56126 -0.00389 0.00000 0.11501 0.11290 -1.44836 D38 -0.26291 0.00827 0.00000 -0.06696 -0.06771 -0.33062 D39 2.96956 -0.00563 0.00000 0.20725 0.20460 -3.10902 D40 1.36584 -0.00058 0.00000 0.12754 0.12571 1.49155 D41 2.66419 0.01157 0.00000 -0.05444 -0.05490 2.60929 D42 -0.38653 -0.00233 0.00000 0.21978 0.21741 -0.16911 Item Value Threshold Converged? Maximum Force 0.023069 0.000450 NO RMS Force 0.004920 0.000300 NO Maximum Displacement 0.342207 0.001800 NO RMS Displacement 0.112370 0.001200 NO Predicted change in Energy= 1.512079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394979 -0.141000 1.629984 2 6 0 0.403843 0.897993 1.242367 3 6 0 0.026348 2.037887 0.537827 4 6 0 0.428811 -1.945121 -0.513097 5 6 0 -0.433047 -1.058107 -1.109028 6 6 0 -0.087436 0.095054 -1.790437 7 1 0 -0.050535 -0.910401 2.292859 8 1 0 1.459470 0.794112 1.428048 9 1 0 -1.479412 -1.172559 -0.878010 10 1 0 0.837368 0.633989 -1.736977 11 1 0 -0.897226 0.691768 -2.169266 12 1 0 -1.453852 -0.135053 1.451431 13 1 0 0.843680 2.721221 0.378622 14 1 0 -0.791356 2.150645 -0.144894 15 1 0 1.491060 -1.846686 -0.639619 16 1 0 0.097262 -2.813744 0.020189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366700 0.000000 3 C 2.473432 1.392205 0.000000 4 C 2.919979 3.341493 4.138933 0.000000 5 C 2.888723 3.171084 3.536715 1.372854 0.000000 6 C 3.442322 3.175526 3.034528 2.461793 1.383310 7 H 1.072392 2.140160 3.431974 3.028830 3.426510 8 H 2.086670 1.076855 2.096022 3.511936 3.667300 9 H 2.920641 3.511387 3.818229 2.090773 1.077659 10 H 3.668203 3.022272 2.793459 2.883853 2.207139 11 H 3.921741 3.657123 3.161230 3.384443 2.098006 12 H 1.073838 2.135866 2.783403 3.268047 2.906892 13 H 3.360430 2.064866 1.077184 4.768860 4.257518 14 H 2.925567 2.218587 1.071197 4.289485 3.369574 15 H 3.408461 3.501025 4.315283 1.074276 2.131758 16 H 3.158687 3.919784 4.879683 1.071833 2.153746 6 7 8 9 10 6 C 0.000000 7 H 4.205426 0.000000 8 H 3.638715 2.435853 0.000000 9 H 2.092119 3.487812 4.221697 0.000000 10 H 1.071714 4.406029 3.229556 3.060868 0.000000 11 H 1.074866 4.816056 4.301762 2.341367 1.788582 12 H 3.525585 1.810653 3.057996 2.550170 4.000882 13 H 3.531083 4.201500 2.279088 4.705041 2.971925 14 H 2.725577 3.982645 3.062767 3.471969 2.736369 15 H 2.754340 3.442757 3.354111 3.055321 2.790208 16 H 3.431266 2.968096 4.105399 2.446662 3.939829 11 12 13 14 15 11 H 0.000000 12 H 3.755384 0.000000 13 H 3.693395 3.819408 0.000000 14 H 2.497521 2.865584 1.809135 0.000000 15 H 3.806242 3.996834 4.724584 4.629561 0.000000 16 H 4.251039 3.410249 5.596558 5.045994 1.820225 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 -0.872832 -1.357907 -0.468724 2 6 0 -1.488511 -0.451594 0.348226 3 6 0 -1.957465 0.813766 0.005908 4 6 0 1.834836 -0.781002 0.459711 5 6 0 1.515759 0.263804 -0.371732 6 6 0 1.000646 1.490481 0.007037 7 1 0 -0.672370 -2.364334 -0.157366 8 1 0 -1.549816 -0.703451 1.393418 9 1 0 1.498222 0.051926 -1.428212 10 1 0 0.511971 1.738377 0.928078 11 1 0 0.779510 2.184830 -0.783099 12 1 0 -0.737844 -1.170940 -1.517509 13 1 0 -2.429058 1.322342 0.830090 14 1 0 -1.609463 1.456553 -0.777150 15 1 0 1.801386 -0.662472 1.526905 16 1 0 2.212862 -1.718108 0.102286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103322 2.4651454 1.8373902 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 213.6525213876 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) = -231.515147604 A.U. after 16 cycles Convg = 0.1555D-08 -V/T = 2.0026 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 0.001042405 -0.023357300 -0.005026328 2 6 -0.010523771 0.015848967 -0.004661775 3 6 0.036315487 -0.035588055 -0.025503171 4 6 -0.000690993 0.018372501 0.022284759 5 6 0.005495527 0.018118190 -0.006261766 6 6 -0.018485330 0.014142986 0.022939775 7 1 0.002866248 0.002345913 -0.000171719 8 1 -0.001753613 0.005931734 0.011273906 9 1 -0.000858527 -0.008092380 -0.012206311 10 1 0.010548902 -0.016882741 -0.010325911 11 1 0.000734079 -0.001304985 -0.005672674 12 1 0.001110697 0.001894284 -0.001144131 13 1 -0.005383981 0.005902476 -0.002913469 14 1 -0.016458639 0.001437081 0.020092337 15 1 -0.000722308 0.000277777 -0.000663572 16 1 -0.003236184 0.000953553 -0.002039951 ------------------------------------------------------------------- Cartesian Forces: Max 0.036315487 RMS 0.013066309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023074927 RMS 0.005114781 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 --- -0.05349 0.00456 0.01146 0.01472 0.01554 Eigenvalues --- 0.01740 0.02534 0.02578 0.02666 0.03117 Eigenvalues --- 0.03315 0.03520 0.03859 0.04270 0.06561 Eigenvalues --- 0.07214 0.09065 0.09509 0.10648 0.11008 Eigenvalues --- 0.11538 0.12239 0.13625 0.14567 0.15723 Eigenvalues --- 0.16005 0.18567 0.21815 0.34417 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34442 0.34444 Eigenvalues --- 0.34551 0.34597 0.34613 0.37282 0.37503 Eigenvalues --- 0.38860 0.390271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 D39 A16 D37 D19 1 0.27220 0.25307 0.25089 0.22879 0.22715 D42 D40 D3 D16 R7 1 0.22216 0.19788 0.19744 0.19315 0.19073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04063 0.10238 -0.00287 -0.05349 2 R2 -0.64484 -0.01793 0.01417 0.00456 3 R3 0.00317 0.00254 -0.00141 0.01146 4 R4 0.00259 -0.00591 0.00354 0.01472 5 R5 -0.03269 -0.07291 -0.00234 0.01554 6 R6 0.00097 0.00101 -0.01178 0.01740 7 R7 0.64191 0.19073 -0.00106 0.02534 8 R8 -0.00078 0.00605 -0.00122 0.02578 9 R9 0.00008 0.00357 -0.00647 0.02666 10 R10 -0.04242 0.07932 -0.00349 0.03117 11 R11 -0.00011 -0.00350 -0.00222 0.03315 12 R12 -0.00044 0.00180 -0.00342 0.03520 13 R13 0.03338 -0.09987 -0.00666 0.03859 14 R14 0.00092 0.00035 0.00370 0.04270 15 R15 0.00272 0.00269 0.01419 0.06561 16 R16 0.00301 0.00798 0.00067 0.07214 17 A1 0.08671 0.27220 0.00508 0.09065 18 A2 0.00752 -0.07759 -0.00451 0.09509 19 A3 -0.00095 0.03644 0.00101 0.10648 20 A4 -0.03254 -0.00644 0.00029 0.11008 21 A5 0.00946 -0.11305 -0.00323 0.11538 22 A6 -0.02129 0.01053 0.00217 0.12239 23 A7 -0.02703 0.05767 -0.00520 0.13625 24 A8 0.01176 -0.04533 -0.00258 0.14567 25 A9 0.01544 -0.00955 0.00451 0.15723 26 A10 -0.07395 -0.18299 0.00713 0.16005 27 A11 -0.01034 -0.01950 0.03141 0.18567 28 A12 -0.01931 -0.04688 0.00120 0.21815 29 A13 0.03175 0.07316 -0.00017 0.34417 30 A14 0.01709 -0.03502 -0.00039 0.34436 31 A15 0.01880 -0.03009 0.00108 0.34436 32 A16 -0.09121 0.25089 0.00068 0.34438 33 A17 0.00708 -0.08211 0.00009 0.34441 34 A18 0.03435 -0.04056 -0.00006 0.34442 35 A19 0.00570 0.03332 0.00111 0.34444 36 A20 -0.01797 -0.05454 -0.00101 0.34551 37 A21 0.01703 0.01005 -0.00066 0.34597 38 A22 -0.00039 0.02702 -0.00101 0.34613 39 A23 -0.00110 -0.03443 -0.00818 0.37282 40 A24 0.00309 0.00301 -0.00798 0.37503 41 A25 0.10429 -0.12059 -0.01276 0.38860 42 A26 -0.00558 -0.10534 0.01213 0.39027 43 A27 -0.02325 0.00026 0.000001000.00000 44 A28 0.01460 -0.01058 0.000001000.00000 45 A29 0.02579 -0.04398 0.000001000.00000 46 A30 -0.01166 -0.03982 0.000001000.00000 47 D1 0.07875 0.06806 0.000001000.00000 48 D2 0.07545 0.03196 0.000001000.00000 49 D3 0.08104 0.19744 0.000001000.00000 50 D4 0.07774 0.16134 0.000001000.00000 51 D5 -0.00589 0.02338 0.000001000.00000 52 D6 -0.00919 -0.01272 0.000001000.00000 53 D7 0.02419 0.09362 0.000001000.00000 54 D8 0.06111 -0.05916 0.000001000.00000 55 D9 0.08136 0.02654 0.000001000.00000 56 D10 -0.05047 -0.00039 0.000001000.00000 57 D11 -0.01355 -0.15317 0.000001000.00000 58 D12 0.00669 -0.06747 0.000001000.00000 59 D13 -0.01835 0.08915 0.000001000.00000 60 D14 0.01857 -0.06363 0.000001000.00000 61 D15 0.03881 0.02207 0.000001000.00000 62 D16 0.08247 0.19315 0.000001000.00000 63 D17 0.03740 0.09426 0.000001000.00000 64 D18 0.01312 -0.17251 0.000001000.00000 65 D19 0.08560 0.22715 0.000001000.00000 66 D20 0.04053 0.12826 0.000001000.00000 67 D21 0.01625 -0.13851 0.000001000.00000 68 D22 0.01470 0.14318 0.000001000.00000 69 D23 0.05924 0.13749 0.000001000.00000 70 D24 0.11247 0.04267 0.000001000.00000 71 D25 -0.06670 -0.04447 0.000001000.00000 72 D26 -0.02217 -0.05015 0.000001000.00000 73 D27 0.03106 -0.14497 0.000001000.00000 74 D28 -0.02186 -0.07922 0.000001000.00000 75 D29 0.02267 -0.08491 0.000001000.00000 76 D30 0.07591 -0.17972 0.000001000.00000 77 D31 -0.06345 0.06475 0.000001000.00000 78 D32 -0.07359 0.09200 0.000001000.00000 79 D33 0.01406 -0.00534 0.000001000.00000 80 D34 0.00392 0.02192 0.000001000.00000 81 D35 -0.04569 0.13179 0.000001000.00000 82 D36 -0.05583 0.15905 0.000001000.00000 83 D37 -0.08061 0.22879 0.000001000.00000 84 D38 0.01764 -0.08251 0.000001000.00000 85 D39 -0.07978 0.25307 0.000001000.00000 86 D40 -0.07095 0.19788 0.000001000.00000 87 D41 0.02730 -0.11342 0.000001000.00000 88 D42 -0.07012 0.22216 0.000001000.00000 RFO step: Lambda0=1.537600783D-04 Lambda=-2.28700311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.06269162 RMS(Int)= 0.00751033 Iteration 2 RMS(Cart)= 0.01160070 RMS(Int)= 0.00044964 Iteration 3 RMS(Cart)= 0.00002262 RMS(Int)= 0.00044946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.01030 0.00000 0.01674 0.01622 2.59891 R2 6.50505 -0.00275 0.00000 -0.05414 -0.05342 6.45163 R3 2.02653 -0.00087 0.00000 -0.00151 -0.00151 2.02502 R4 2.02926 -0.00089 0.00000 0.00049 0.00049 2.02975 R5 2.63089 -0.00650 0.00000 0.00583 0.00557 2.63645 R6 2.03496 -0.00035 0.00000 0.00022 0.00022 2.03518 R7 7.82145 -0.02307 0.00000 -0.26905 -0.26918 7.55227 R8 2.03558 0.00009 0.00000 0.00000 0.00000 2.03559 R9 2.02427 -0.00009 0.00000 0.00173 0.00173 2.02599 R10 2.59432 0.00698 0.00000 0.00776 0.00768 2.60200 R11 2.03009 -0.00061 0.00000 0.00061 0.00061 2.03070 R12 2.02547 -0.00079 0.00000 -0.00123 -0.00123 2.02424 R13 2.61408 -0.00911 0.00000 0.00872 0.00820 2.62227 R14 2.03648 -0.00092 0.00000 -0.00170 -0.00170 2.03478 R15 2.02525 0.00010 0.00000 0.00266 0.00266 2.02791 R16 2.03120 0.00072 0.00000 0.00218 0.00218 2.03338 A1 1.17433 0.00224 0.00000 -0.01077 -0.01154 1.16278 A2 2.13295 0.00046 0.00000 -0.00340 -0.00301 2.12994 A3 2.12348 -0.00314 0.00000 0.00255 0.00206 2.12554 A4 2.25842 0.00113 0.00000 0.05819 0.05800 2.31642 A5 1.49322 -0.00351 0.00000 -0.02785 -0.02682 1.46639 A6 2.00807 0.00236 0.00000 -0.00184 -0.00180 2.00627 A7 2.22369 0.00331 0.00000 0.01349 0.01271 2.23640 A8 2.03838 -0.00195 0.00000 -0.00154 -0.00140 2.03698 A9 2.01756 -0.00131 0.00000 -0.00962 -0.00939 2.00817 A10 0.81510 -0.00329 0.00000 -0.00245 -0.00286 0.81224 A11 1.96975 0.00781 0.00000 -0.00446 -0.00383 1.96592 A12 2.23408 -0.00356 0.00000 0.01514 0.01446 2.24854 A13 2.09343 0.00803 0.00000 0.04707 0.04758 2.14101 A14 1.58449 0.00312 0.00000 0.00497 0.00472 1.58922 A15 2.00230 0.00025 0.00000 0.00519 0.00423 2.00652 A16 0.96113 0.00511 0.00000 0.02826 0.02697 0.98810 A17 1.60868 -0.00214 0.00000 -0.02704 -0.02677 1.58192 A18 2.24397 -0.00151 0.00000 0.02764 0.02821 2.27217 A19 2.10648 -0.00186 0.00000 -0.00328 -0.00306 2.10342 A20 2.14766 -0.00038 0.00000 0.00435 0.00374 2.15140 A21 2.02497 0.00196 0.00000 -0.00362 -0.00359 2.02139 A22 2.20880 0.00097 0.00000 0.01058 0.01082 2.21962 A23 2.03519 -0.00121 0.00000 -0.00523 -0.00535 2.02984 A24 2.02275 0.00075 0.00000 -0.00474 -0.00490 2.01784 A25 0.96557 -0.00714 0.00000 -0.03192 -0.03163 0.93394 A26 1.63285 0.00453 0.00000 0.00887 0.00885 1.64170 A27 1.89754 0.00984 0.00000 0.04516 0.04472 1.94226 A28 2.22715 -0.00373 0.00000 0.00204 0.00173 2.22888 A29 2.03551 0.00392 0.00000 -0.00367 -0.00287 2.03264 A30 1.96982 0.00263 0.00000 0.00743 0.00678 1.97660 D1 1.14870 -0.00227 0.00000 -0.05100 -0.05037 1.09834 D2 -1.89771 -0.00299 0.00000 -0.08138 -0.08058 -1.97829 D3 -2.98192 0.00010 0.00000 0.01311 0.01310 -2.96882 D4 0.25485 -0.00062 0.00000 -0.01727 -0.01711 0.23774 D5 -0.05711 -0.00148 0.00000 -0.00256 -0.00228 -0.05939 D6 -3.10353 -0.00220 0.00000 -0.03294 -0.03249 -3.13602 D7 2.74523 0.00255 0.00000 0.06109 0.06105 2.80628 D8 0.39836 0.00748 0.00000 0.04751 0.04746 0.44583 D9 -1.61923 0.00052 0.00000 0.02543 0.02482 -1.59441 D10 0.75865 0.00047 0.00000 0.07871 0.07899 0.83763 D11 -1.58822 0.00539 0.00000 0.06513 0.06540 -1.52282 D12 2.67738 -0.00157 0.00000 0.04305 0.04275 2.72013 D13 -1.31943 0.00003 0.00000 0.08477 0.08495 -1.23447 D14 2.61689 0.00495 0.00000 0.07118 0.07137 2.68826 D15 0.59930 -0.00201 0.00000 0.04911 0.04872 0.64802 D16 -1.24301 0.00379 0.00000 0.06876 0.06984 -1.17317 D17 3.11493 -0.00031 0.00000 0.00037 0.00123 3.11616 D18 -0.46512 0.01234 0.00000 0.04371 0.04405 -0.42107 D19 1.80438 0.00447 0.00000 0.09919 0.09998 1.90436 D20 -0.12087 0.00037 0.00000 0.03080 0.03137 -0.08950 D21 2.58226 0.01302 0.00000 0.07414 0.07419 2.65646 D22 2.65074 0.00128 0.00000 0.07616 0.07603 2.72678 D23 -1.42242 -0.00176 0.00000 0.08130 0.08139 -1.34103 D24 0.78162 -0.00209 0.00000 0.06613 0.06624 0.84786 D25 -1.98843 0.00381 0.00000 0.02589 0.02508 -1.96335 D26 0.22160 0.00077 0.00000 0.03104 0.03043 0.25203 D27 2.42563 0.00043 0.00000 0.01586 0.01529 2.44092 D28 0.09515 0.00892 0.00000 0.05147 0.05132 0.14647 D29 2.30517 0.00588 0.00000 0.05662 0.05667 2.36185 D30 -1.77397 0.00554 0.00000 0.04144 0.04153 -1.73245 D31 1.07756 0.00225 0.00000 -0.02896 -0.02965 1.04791 D32 -1.86109 -0.00084 0.00000 -0.03193 -0.03241 -1.89350 D33 -0.12406 -0.00095 0.00000 -0.01669 -0.01658 -0.14065 D34 -3.06271 -0.00404 0.00000 -0.01966 -0.01934 -3.08205 D35 3.11830 0.00241 0.00000 0.01495 0.01468 3.13298 D36 0.17965 -0.00068 0.00000 0.01198 0.01192 0.19158 D37 -1.44836 0.00545 0.00000 0.10589 0.10607 -1.34229 D38 -0.33062 0.00890 0.00000 0.08059 0.08067 -0.24995 D39 -3.10902 -0.00159 0.00000 0.05917 0.05935 -3.04967 D40 1.49155 0.00832 0.00000 0.10878 0.10875 1.60030 D41 2.60929 0.01177 0.00000 0.08348 0.08335 2.69264 D42 -0.16911 0.00128 0.00000 0.06206 0.06203 -0.10708 Item Value Threshold Converged? Maximum Force 0.023075 0.000450 NO RMS Force 0.005115 0.000300 NO Maximum Displacement 0.260398 0.001800 NO RMS Displacement 0.068648 0.001200 NO Predicted change in Energy=-1.294934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339753 -0.214046 1.596902 2 6 0 0.423415 0.864292 1.214583 3 6 0 0.024050 1.990295 0.494115 4 6 0 0.379952 -1.881393 -0.430695 5 6 0 -0.452278 -1.015060 -1.103571 6 6 0 -0.087854 0.134566 -1.789953 7 1 0 0.024521 -0.954410 2.280626 8 1 0 1.474016 0.820679 1.447398 9 1 0 -1.508616 -1.144175 -0.939604 10 1 0 0.847678 0.658184 -1.743113 11 1 0 -0.890986 0.734008 -2.181699 12 1 0 -1.394914 -0.258277 1.401038 13 1 0 0.824103 2.697695 0.353297 14 1 0 -0.799077 2.097105 -0.184466 15 1 0 1.447260 -1.778628 -0.501822 16 1 0 0.028481 -2.750835 0.086964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375284 0.000000 3 C 2.491508 1.395152 0.000000 4 C 2.721979 3.201189 3.996487 0.000000 5 C 2.819014 3.110087 3.436808 1.376917 0.000000 6 C 3.414054 3.133868 2.945033 2.475988 1.387647 7 H 1.071594 2.145517 3.444258 2.887367 3.418158 8 H 2.093506 1.076971 2.092642 3.467766 3.686189 9 H 2.943679 3.522387 3.772204 2.090256 1.076758 10 H 3.650544 2.995070 2.730947 2.896664 2.213288 11 H 3.934525 3.644085 3.094436 3.394351 2.100967 12 H 1.074097 2.145052 2.809279 3.023227 2.781070 13 H 3.373329 2.064880 1.077185 4.666900 4.187620 14 H 2.953924 2.229720 1.072110 4.156824 3.263525 15 H 3.169538 3.313507 4.149963 1.074600 2.133865 16 H 2.975030 3.807445 4.758582 1.071183 2.159031 6 7 8 9 10 6 C 0.000000 7 H 4.215224 0.000000 8 H 3.659321 2.438493 0.000000 9 H 2.092089 3.571611 4.295873 0.000000 10 H 1.073121 4.412315 3.255467 3.073474 0.000000 11 H 1.076019 4.858113 4.332562 2.334917 1.794730 12 H 3.470613 1.809164 3.065462 2.505265 3.969232 13 H 3.463353 4.206162 2.267737 4.676872 2.924909 14 H 2.633436 4.008334 3.075580 3.402877 2.685456 15 H 2.770589 3.231956 3.249087 3.054732 2.799706 16 H 3.444109 2.835368 4.086082 2.449055 3.954956 11 12 13 14 15 11 H 0.000000 12 H 3.751610 0.000000 13 H 3.636455 3.841818 0.000000 14 H 2.419798 2.901149 1.812350 0.000000 15 H 3.821350 3.743033 4.599675 4.490885 0.000000 16 H 4.258683 3.156848 5.512751 4.925550 1.817908 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 -0.783058 -1.374256 -0.454682 2 6 0 -1.456083 -0.459437 0.320916 3 6 0 -1.896022 0.815317 -0.036719 4 6 0 1.723545 -0.809441 0.443701 5 6 0 1.486909 0.293730 -0.345551 6 6 0 0.963285 1.514696 0.055232 7 1 0 -0.626104 -2.384785 -0.134511 8 1 0 -1.622494 -0.727204 1.350710 9 1 0 1.552388 0.142038 -1.409557 10 1 0 0.463732 1.743831 0.976933 11 1 0 0.768304 2.231526 -0.723198 12 1 0 -0.568663 -1.188718 -1.490681 13 1 0 -2.421123 1.311970 0.761989 14 1 0 -1.524837 1.463359 -0.805929 15 1 0 1.622532 -0.748051 1.511780 16 1 0 2.124824 -1.727621 0.065082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397876 2.6565409 1.9128813 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 215.6274398475 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) = -231.531511895 A.U. after 15 cycles Convg = 0.1305D-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 0.003204774 -0.028543271 -0.015950176 2 6 -0.012535886 0.027256177 -0.006082821 3 6 0.037084701 -0.040872909 -0.016143911 4 6 0.001720691 0.022763051 0.029921282 5 6 0.003660755 0.027070472 -0.018255294 6 6 -0.019814135 0.002760364 0.028319599 7 1 0.002677400 0.003282469 0.001959981 8 1 -0.002454435 0.004420708 0.009496530 9 1 -0.000515899 -0.007264591 -0.010918103 10 1 0.008514834 -0.017282411 -0.009395641 11 1 0.001746566 -0.002189186 -0.006033017 12 1 0.001676980 0.002944069 0.000008073 13 1 -0.005290395 0.005301204 -0.003744335 14 1 -0.014927712 0.000216960 0.020893132 15 1 -0.000992194 0.000208432 -0.000648524 16 1 -0.003756045 -0.000071539 -0.003426776 ------------------------------------------------------------------- Cartesian Forces: Max 0.040872909 RMS 0.014862434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024484733 RMS 0.006406003 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 --- -0.06907 0.00006 0.01118 0.01359 0.01532 Eigenvalues --- 0.01850 0.02446 0.02500 0.02542 0.03044 Eigenvalues --- 0.03256 0.03297 0.03697 0.04269 0.06103 Eigenvalues --- 0.07121 0.08832 0.09649 0.10804 0.11143 Eigenvalues --- 0.11689 0.12358 0.13602 0.14634 0.15649 Eigenvalues --- 0.15933 0.17197 0.21943 0.34417 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34546 0.34597 0.34611 0.36760 0.37457 Eigenvalues --- 0.38554 0.389541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D19 A16 D40 D39 1 0.28829 0.26583 0.26133 0.25569 0.25353 A1 D16 D42 D3 D22 1 0.24783 0.23091 0.22093 0.18792 0.18512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03930 0.10921 0.02639 -0.06907 2 R2 -0.64454 -0.07807 -0.02954 0.00006 3 R3 0.00300 0.00309 -0.00236 0.01118 4 R4 0.00238 -0.00714 -0.00704 0.01359 5 R5 -0.03381 -0.08464 -0.00053 0.01532 6 R6 0.00082 0.00066 0.01239 0.01850 7 R7 0.65123 -0.06538 -0.00102 0.02446 8 R8 -0.00092 0.00532 0.00148 0.02500 9 R9 -0.00017 0.00019 0.00011 0.02542 10 R10 -0.04181 0.08831 -0.00353 0.03044 11 R11 -0.00030 -0.00344 -0.00042 0.03256 12 R12 -0.00059 0.00176 -0.00323 0.03297 13 R13 0.03428 -0.11208 -0.00368 0.03697 14 R14 0.00083 0.00051 0.00032 0.04269 15 R15 0.00244 0.00058 0.00967 0.06103 16 R16 0.00276 0.00637 0.00010 0.07121 17 A1 0.08447 0.24783 0.00342 0.08832 18 A2 0.00426 -0.08598 -0.00344 0.09649 19 A3 0.00133 0.03628 -0.00076 0.10804 20 A4 -0.03039 0.03075 -0.00066 0.11143 21 A5 0.00639 -0.11366 -0.00190 0.11689 22 A6 -0.02074 0.01464 0.00204 0.12358 23 A7 -0.02207 0.06056 -0.00610 0.13602 24 A8 0.00847 -0.04445 -0.00382 0.14634 25 A9 0.01368 -0.01422 0.01186 0.15649 26 A10 -0.07169 -0.17620 -0.00931 0.15933 27 A11 -0.00875 -0.00130 -0.02538 0.17197 28 A12 -0.01914 -0.04543 -0.00004 0.21943 29 A13 0.02485 0.10044 0.00095 0.34417 30 A14 0.01746 -0.01898 -0.00071 0.34436 31 A15 0.01688 -0.01781 -0.00025 0.34436 32 A16 -0.09000 0.26133 0.00042 0.34438 33 A17 0.00826 -0.09559 0.00043 0.34441 34 A18 0.03074 -0.01991 0.00002 0.34442 35 A19 0.00432 0.03116 0.00004 0.34445 36 A20 -0.01529 -0.05991 -0.00181 0.34546 37 A21 0.01747 0.01162 -0.00006 0.34597 38 A22 -0.00199 0.02797 -0.00091 0.34611 39 A23 -0.00074 -0.03216 -0.02268 0.36760 40 A24 0.00404 -0.00043 0.00443 0.37457 41 A25 0.10078 -0.14274 0.01393 0.38554 42 A26 -0.00795 -0.07986 -0.00316 0.38954 43 A27 -0.02224 0.05387 0.000001000.00000 44 A28 0.01372 -0.01714 0.000001000.00000 45 A29 0.02379 -0.03179 0.000001000.00000 46 A30 -0.01232 -0.02165 0.000001000.00000 47 D1 0.07497 0.03210 0.000001000.00000 48 D2 0.07268 -0.00434 0.000001000.00000 49 D3 0.07743 0.18792 0.000001000.00000 50 D4 0.07515 0.15149 0.000001000.00000 51 D5 -0.00610 0.00263 0.000001000.00000 52 D6 -0.00838 -0.03380 0.000001000.00000 53 D7 0.01845 0.13968 0.000001000.00000 54 D8 0.05646 -0.00656 0.000001000.00000 55 D9 0.08003 0.04026 0.000001000.00000 56 D10 -0.05909 0.05618 0.000001000.00000 57 D11 -0.02109 -0.09006 0.000001000.00000 58 D12 0.00249 -0.04324 0.000001000.00000 59 D13 -0.02437 0.13673 0.000001000.00000 60 D14 0.01364 -0.00951 0.000001000.00000 61 D15 0.03722 0.03732 0.000001000.00000 62 D16 0.07675 0.23091 0.000001000.00000 63 D17 0.03725 0.09680 0.000001000.00000 64 D18 0.00787 -0.10222 0.000001000.00000 65 D19 0.07886 0.26583 0.000001000.00000 66 D20 0.03936 0.13171 0.000001000.00000 67 D21 0.00998 -0.06730 0.000001000.00000 68 D22 0.01233 0.18512 0.000001000.00000 69 D23 0.05448 0.17753 0.000001000.00000 70 D24 0.10725 0.08228 0.000001000.00000 71 D25 -0.06857 -0.01993 0.000001000.00000 72 D26 -0.02641 -0.02751 0.000001000.00000 73 D27 0.02636 -0.12277 0.000001000.00000 74 D28 -0.02408 -0.01600 0.000001000.00000 75 D29 0.01808 -0.02358 0.000001000.00000 76 D30 0.07085 -0.11883 0.000001000.00000 77 D31 -0.05887 0.03803 0.000001000.00000 78 D32 -0.06751 0.06765 0.000001000.00000 79 D33 0.01386 -0.02449 0.000001000.00000 80 D34 0.00521 0.00513 0.000001000.00000 81 D35 -0.04863 0.13575 0.000001000.00000 82 D36 -0.05727 0.16537 0.000001000.00000 83 D37 -0.08093 0.28829 0.000001000.00000 84 D38 0.01451 -0.01070 0.000001000.00000 85 D39 -0.07612 0.25353 0.000001000.00000 86 D40 -0.07280 0.25569 0.000001000.00000 87 D41 0.02264 -0.04330 0.000001000.00000 88 D42 -0.06799 0.22093 0.000001000.00000 RFO step: Lambda0=8.928460305D-03 Lambda=-3.61810121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05571690 RMS(Int)= 0.00647604 Iteration 2 RMS(Cart)= 0.00949884 RMS(Int)= 0.00085238 Iteration 3 RMS(Cart)= 0.00001370 RMS(Int)= 0.00085233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59891 0.01219 0.00000 -0.01232 -0.01246 2.58645 R2 6.45163 -0.00515 0.00000 -0.05574 -0.05537 6.39625 R3 2.02502 -0.00011 0.00000 -0.00001 -0.00001 2.02501 R4 2.02975 -0.00177 0.00000 -0.00034 -0.00034 2.02941 R5 2.63645 -0.01589 0.00000 -0.00039 -0.00062 2.63583 R6 2.03518 -0.00052 0.00000 -0.00068 -0.00068 2.03450 R7 7.55227 -0.02448 0.00000 -0.26019 -0.26023 7.29203 R8 2.03559 0.00004 0.00000 -0.00187 -0.00187 2.03372 R9 2.02599 -0.00174 0.00000 -0.00439 -0.00439 2.02161 R10 2.60200 0.01150 0.00000 -0.00598 -0.00618 2.59581 R11 2.03070 -0.00092 0.00000 0.00053 0.00053 2.03123 R12 2.02424 -0.00037 0.00000 -0.00047 -0.00047 2.02377 R13 2.62227 -0.02059 0.00000 0.00368 0.00348 2.62575 R14 2.03478 -0.00029 0.00000 0.00002 0.00002 2.03479 R15 2.02791 -0.00142 0.00000 -0.00298 -0.00298 2.02493 R16 2.03338 -0.00033 0.00000 -0.00314 -0.00314 2.03024 A1 1.16278 0.00824 0.00000 -0.06799 -0.06742 1.09536 A2 2.12994 -0.00245 0.00000 0.01416 0.01483 2.14477 A3 2.12554 -0.00179 0.00000 -0.01391 -0.01393 2.11161 A4 2.31642 -0.00127 0.00000 0.02753 0.02704 2.34345 A5 1.46639 -0.00383 0.00000 0.02321 0.02251 1.48891 A6 2.00627 0.00312 0.00000 0.00265 0.00190 2.00817 A7 2.23640 0.00409 0.00000 -0.00751 -0.00750 2.22889 A8 2.03698 -0.00300 0.00000 0.00938 0.00930 2.04628 A9 2.00817 -0.00109 0.00000 -0.00282 -0.00290 2.00527 A10 0.81224 -0.00660 0.00000 0.03627 0.03629 0.84853 A11 1.96592 0.00897 0.00000 0.02299 0.02208 1.98800 A12 2.24854 -0.00588 0.00000 0.00261 -0.00157 2.24697 A13 2.14101 0.00873 0.00000 0.01087 0.00966 2.15067 A14 1.58922 0.00286 0.00000 0.02412 0.02600 1.61522 A15 2.00652 0.00011 0.00000 0.01642 0.01440 2.02093 A16 0.98810 0.01080 0.00000 -0.03986 -0.04010 0.94800 A17 1.58192 -0.00288 0.00000 0.00908 0.00885 1.59077 A18 2.27217 -0.00387 0.00000 0.02041 0.02040 2.29258 A19 2.10342 -0.00058 0.00000 -0.01229 -0.01250 2.09093 A20 2.15140 -0.00302 0.00000 0.01011 0.01072 2.16212 A21 2.02139 0.00290 0.00000 0.00260 0.00221 2.02360 A22 2.21962 0.00065 0.00000 -0.00761 -0.00810 2.21152 A23 2.02984 -0.00112 0.00000 0.01038 0.01064 2.04049 A24 2.01784 0.00087 0.00000 -0.00214 -0.00194 2.01591 A25 0.93394 -0.00893 0.00000 -0.00091 -0.00031 0.93363 A26 1.64170 0.00303 0.00000 0.04459 0.04409 1.68579 A27 1.94226 0.01239 0.00000 0.05534 0.05436 1.99662 A28 2.22888 -0.00479 0.00000 -0.00745 -0.00962 2.21926 A29 2.03264 0.00487 0.00000 0.02021 0.01862 2.05126 A30 1.97660 0.00229 0.00000 0.02519 0.02103 1.99763 D1 1.09834 0.00034 0.00000 -0.04688 -0.04734 1.05099 D2 -1.97829 0.00016 0.00000 -0.02802 -0.02828 -2.00657 D3 -2.96882 0.00279 0.00000 -0.04646 -0.04649 -3.01532 D4 0.23774 0.00261 0.00000 -0.02760 -0.02743 0.21030 D5 -0.05939 -0.00281 0.00000 -0.03065 -0.03084 -0.09023 D6 -3.13602 -0.00298 0.00000 -0.01179 -0.01177 3.13539 D7 2.80628 0.00404 0.00000 -0.00357 -0.00380 2.80248 D8 0.44583 0.00796 0.00000 0.04994 0.05042 0.49625 D9 -1.59441 0.00054 0.00000 -0.01441 -0.01532 -1.60973 D10 0.83763 0.00052 0.00000 0.03510 0.03541 0.87304 D11 -1.52282 0.00444 0.00000 0.08860 0.08963 -1.43319 D12 2.72013 -0.00298 0.00000 0.02426 0.02388 2.74401 D13 -1.23447 0.00040 0.00000 -0.00240 -0.00254 -1.23701 D14 2.68826 0.00432 0.00000 0.05110 0.05168 2.73994 D15 0.64802 -0.00309 0.00000 -0.01324 -0.01407 0.63396 D16 -1.17317 0.00579 0.00000 -0.01581 -0.01535 -1.18852 D17 3.11616 0.00160 0.00000 -0.01233 -0.01283 3.10332 D18 -0.42107 0.01196 0.00000 0.12022 0.12042 -0.30065 D19 1.90436 0.00590 0.00000 -0.03402 -0.03364 1.87072 D20 -0.08950 0.00171 0.00000 -0.03054 -0.03112 -0.12062 D21 2.65646 0.01207 0.00000 0.10200 0.10213 2.75858 D22 2.72678 0.00247 0.00000 -0.01589 -0.01534 2.71144 D23 -1.34103 -0.00113 0.00000 -0.01998 -0.01936 -1.36039 D24 0.84786 -0.00232 0.00000 0.00580 0.00670 0.85456 D25 -1.96335 0.00378 0.00000 0.03120 0.03093 -1.93242 D26 0.25203 0.00018 0.00000 0.02711 0.02691 0.27894 D27 2.44092 -0.00101 0.00000 0.05288 0.05297 2.49389 D28 0.14647 0.00962 0.00000 0.07449 0.07395 0.22042 D29 2.36185 0.00602 0.00000 0.07040 0.06993 2.43178 D30 -1.73245 0.00483 0.00000 0.09618 0.09599 -1.63646 D31 1.04791 0.00442 0.00000 -0.02520 -0.02539 1.02251 D32 -1.89350 0.00184 0.00000 -0.02910 -0.02925 -1.92274 D33 -0.14065 -0.00154 0.00000 -0.01457 -0.01463 -0.15528 D34 -3.08205 -0.00411 0.00000 -0.01846 -0.01848 -3.10054 D35 3.13298 0.00483 0.00000 -0.01865 -0.01884 3.11414 D36 0.19158 0.00226 0.00000 -0.02254 -0.02269 0.16889 D37 -1.34229 0.00878 0.00000 -0.00381 -0.00379 -1.34608 D38 -0.24995 0.00885 0.00000 0.08302 0.08295 -0.16700 D39 -3.04967 -0.00053 0.00000 -0.06205 -0.06220 -3.11187 D40 1.60030 0.01114 0.00000 0.00130 0.00127 1.60157 D41 2.69264 0.01121 0.00000 0.08813 0.08801 2.78065 D42 -0.10708 0.00182 0.00000 -0.05694 -0.05714 -0.16422 Item Value Threshold Converged? Maximum Force 0.024485 0.000450 NO RMS Force 0.006406 0.000300 NO Maximum Displacement 0.238650 0.001800 NO RMS Displacement 0.062092 0.001200 NO Predicted change in Energy=-1.247842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342742 -0.231043 1.623072 2 6 0 0.419001 0.820087 1.189263 3 6 0 0.013634 1.902380 0.408335 4 6 0 0.377488 -1.848324 -0.422329 5 6 0 -0.447655 -0.960784 -1.069099 6 6 0 -0.065135 0.204562 -1.722033 7 1 0 0.019079 -0.965592 2.314325 8 1 0 1.472718 0.788403 1.407814 9 1 0 -1.506939 -1.081153 -0.917922 10 1 0 0.900782 0.668196 -1.705904 11 1 0 -0.840717 0.807541 -2.156926 12 1 0 -1.401068 -0.258415 1.442792 13 1 0 0.790651 2.624576 0.227009 14 1 0 -0.863149 2.000203 -0.196749 15 1 0 1.444026 -1.747509 -0.510086 16 1 0 0.030025 -2.723128 0.088440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368692 0.000000 3 C 2.480743 1.394822 0.000000 4 C 2.705180 3.117590 3.858779 0.000000 5 C 2.791293 3.003796 3.254736 1.373645 0.000000 6 C 3.384752 3.014780 2.725300 2.469714 1.389487 7 H 1.071591 2.148104 3.443558 2.897749 3.415468 8 H 2.093204 1.076609 2.090174 3.391353 3.589232 9 H 2.921420 3.429896 3.601746 2.094094 1.076767 10 H 3.665660 2.938907 2.603891 2.873025 2.208479 11 H 3.951585 3.575476 2.917046 3.398010 2.113017 12 H 1.073919 2.130750 2.782180 3.028159 2.777034 13 H 3.374631 2.078519 1.076198 4.538632 4.008504 14 H 2.925924 2.226569 1.069787 4.049843 3.114654 15 H 3.169003 3.245152 4.026315 1.074880 2.123650 16 H 2.950346 3.730614 4.636586 1.070933 2.161928 6 7 8 9 10 6 C 0.000000 7 H 4.203396 0.000000 8 H 3.535789 2.451801 0.000000 9 H 2.092476 3.576242 4.216947 0.000000 10 H 1.071547 4.428194 3.168090 3.078678 0.000000 11 H 1.074358 4.886240 4.249673 2.355027 1.804344 12 H 3.466293 1.810107 3.058708 2.502215 4.008917 13 H 3.222980 4.223923 2.287149 4.508017 2.752400 14 H 2.487498 3.984942 3.082102 3.229445 2.676424 15 H 2.748993 3.258707 3.179625 3.052631 2.749678 16 H 3.443579 2.836127 4.019074 2.463962 3.934332 11 12 13 14 15 11 H 0.000000 12 H 3.795818 0.000000 13 H 3.412642 3.820132 0.000000 14 H 2.294611 2.842325 1.817819 0.000000 15 H 3.802686 3.758417 4.481667 4.412095 0.000000 16 H 4.273814 3.155488 5.403304 4.815490 1.819193 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 -0.785753 -1.409141 -0.436692 2 6 0 -1.399874 -0.460964 0.336053 3 6 0 -1.772083 0.831247 -0.034324 4 6 0 1.698938 -0.788176 0.434348 5 6 0 1.421919 0.297236 -0.360662 6 6 0 0.867479 1.504700 0.045914 7 1 0 -0.634508 -2.418128 -0.109006 8 1 0 -1.558351 -0.698231 1.374165 9 1 0 1.479226 0.148633 -1.425584 10 1 0 0.440513 1.731379 1.002224 11 1 0 0.687197 2.247535 -0.709030 12 1 0 -0.603030 -1.237809 -1.480991 13 1 0 -2.276858 1.379166 0.742328 14 1 0 -1.442333 1.408685 -0.872344 15 1 0 1.618670 -0.702163 1.502770 16 1 0 2.105713 -1.708482 0.067649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996182 2.8695874 2.0146904 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 218.3048482608 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) = -231.543608983 A.U. after 13 cycles Convg = 0.9230D-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 0.003458937 -0.019859871 -0.013432622 2 6 -0.010478263 0.022025223 0.000575379 3 6 0.028535215 -0.037654339 -0.017888776 4 6 -0.001417203 0.023399901 0.021285070 5 6 0.004189621 0.016386275 -0.014754499 6 6 -0.013195327 0.006306353 0.025954408 7 1 0.003587125 0.003107598 0.001102482 8 1 -0.001655992 0.003501757 0.008099564 9 1 -0.000286074 -0.006666766 -0.009303897 10 1 0.006904027 -0.015997256 -0.010409374 11 1 0.001712799 -0.001807454 -0.004830285 12 1 0.001096788 0.001281053 -0.000230937 13 1 -0.004369047 0.003386934 -0.004895123 14 1 -0.013007397 0.002513381 0.021287789 15 1 -0.000716842 -0.000014235 0.000941652 16 1 -0.004358367 0.000091446 -0.003500831 ------------------------------------------------------------------- Cartesian Forces: Max 0.037654339 RMS 0.012519753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020452658 RMS 0.005071546 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 --- -0.06803 0.00189 0.01154 0.01484 0.01573 Eigenvalues --- 0.01742 0.02385 0.02414 0.02484 0.02965 Eigenvalues --- 0.03145 0.03294 0.03554 0.04281 0.05937 Eigenvalues --- 0.07314 0.08879 0.09541 0.10607 0.11088 Eigenvalues --- 0.11762 0.12509 0.13591 0.14211 0.15652 Eigenvalues --- 0.15900 0.17042 0.22184 0.34416 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34541 0.34597 0.34609 0.36537 0.37313 Eigenvalues --- 0.38599 0.389701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D19 D39 D40 A16 1 0.29448 0.26421 0.25953 0.25696 0.25103 A1 D16 D42 D3 A10 1 0.23112 0.23084 0.22200 0.18383 -0.18318 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.6885 Tangent TS vect // Eig F Eigenval 1 R1 0.03987 0.01860 -0.00852 0.01573 2 R2 -0.64244 -0.18416 -0.02837 0.00189 3 R3 0.00279 0.00106 0.00390 0.01154 4 R4 0.00220 -0.00212 0.00855 0.01484 5 R5 -0.03177 0.00405 0.01783 -0.06803 6 R6 0.00070 -0.00072 -0.00982 0.01742 7 R7 0.65589 0.68738 -0.00011 0.02385 8 R8 -0.00102 0.00014 0.00007 0.02414 9 R9 -0.00025 0.00222 0.00026 0.02484 10 R10 -0.04254 0.03362 0.00060 0.02965 11 R11 -0.00048 -0.00081 0.00104 0.03145 12 R12 -0.00078 0.00171 -0.00284 0.03294 13 R13 0.03237 -0.00081 -0.00049 0.03554 14 R14 0.00069 -0.00053 -0.00127 0.04281 15 R15 0.00231 -0.00006 0.00675 0.05937 16 R16 0.00266 0.00117 0.00088 0.07314 17 A1 0.08344 0.05688 0.00299 0.08879 18 A2 0.00470 -0.04043 -0.00225 0.09541 19 A3 0.00121 0.01536 -0.00007 0.10607 20 A4 -0.02952 -0.02622 -0.00081 0.11088 21 A5 0.00527 0.01736 0.00033 0.11762 22 A6 -0.01950 0.01397 -0.00207 0.12509 23 A7 -0.02199 0.02909 -0.00497 0.13591 24 A8 0.00895 -0.00549 -0.00314 0.14211 25 A9 0.01313 -0.01302 0.00839 0.15652 26 A10 -0.07186 -0.03991 -0.00625 0.15900 27 A11 -0.01086 0.01209 -0.01748 0.17042 28 A12 -0.01426 -0.01655 -0.00403 0.22184 29 A13 0.02489 0.05150 0.00065 0.34416 30 A14 0.01195 -0.01914 0.00046 0.34436 31 A15 0.01633 -0.00127 -0.00016 0.34436 32 A16 -0.08587 -0.07104 0.00029 0.34438 33 A17 0.00504 0.02630 0.00021 0.34441 34 A18 0.02940 0.00204 -0.00010 0.34442 35 A19 0.00387 0.01775 0.00019 0.34445 36 A20 -0.01416 -0.03778 -0.00054 0.34541 37 A21 0.01655 0.02490 -0.00009 0.34597 38 A22 0.00326 0.00593 0.00012 0.34609 39 A23 -0.00318 -0.00252 -0.01756 0.36537 40 A24 0.00106 -0.01009 0.00119 0.37313 41 A25 0.09569 0.06686 0.00544 0.38599 42 A26 -0.00424 -0.03663 -0.00055 0.38970 43 A27 -0.02477 0.06114 0.000001000.00000 44 A28 0.00827 -0.01933 0.000001000.00000 45 A29 0.01895 0.02510 0.000001000.00000 46 A30 -0.01410 0.01312 0.000001000.00000 47 D1 0.07627 0.09318 0.000001000.00000 48 D2 0.07394 -0.06808 0.000001000.00000 49 D3 0.07525 0.09203 0.000001000.00000 50 D4 0.07292 -0.06923 0.000001000.00000 51 D5 -0.00508 0.03016 0.000001000.00000 52 D6 -0.00741 -0.13110 0.000001000.00000 53 D7 0.02025 0.12051 0.000001000.00000 54 D8 0.05451 0.14815 0.000001000.00000 55 D9 0.08351 0.12998 0.000001000.00000 56 D10 -0.06258 0.12440 0.000001000.00000 57 D11 -0.02832 0.15203 0.000001000.00000 58 D12 0.00069 0.13386 0.000001000.00000 59 D13 -0.02505 0.09765 0.000001000.00000 60 D14 0.00920 0.12528 0.000001000.00000 61 D15 0.03821 0.10711 0.000001000.00000 62 D16 0.07646 0.05819 0.000001000.00000 63 D17 0.04145 0.00231 0.000001000.00000 64 D18 0.00243 -0.02422 0.000001000.00000 65 D19 0.07861 0.21649 0.000001000.00000 66 D20 0.04360 0.16061 0.000001000.00000 67 D21 0.00459 0.13408 0.000001000.00000 68 D22 0.00625 0.05802 0.000001000.00000 69 D23 0.05080 0.09477 0.000001000.00000 70 D24 0.10138 0.16282 0.000001000.00000 71 D25 -0.07330 0.00872 0.000001000.00000 72 D26 -0.02876 0.04547 0.000001000.00000 73 D27 0.02183 0.11351 0.000001000.00000 74 D28 -0.03047 0.01645 0.000001000.00000 75 D29 0.01408 0.05320 0.000001000.00000 76 D30 0.06466 0.12125 0.000001000.00000 77 D31 -0.06264 0.02933 0.000001000.00000 78 D32 -0.06990 0.07306 0.000001000.00000 79 D33 0.01235 0.07216 0.000001000.00000 80 D34 0.00509 0.11588 0.000001000.00000 81 D35 -0.04975 0.02295 0.000001000.00000 82 D36 -0.05701 0.06667 0.000001000.00000 83 D37 -0.08058 -0.05595 0.000001000.00000 84 D38 0.01081 -0.02063 0.000001000.00000 85 D39 -0.07282 -0.14497 0.000001000.00000 86 D40 -0.07382 -0.09843 0.000001000.00000 87 D41 0.01756 -0.06311 0.000001000.00000 88 D42 -0.06606 -0.18745 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58645 0.00517 0.00000 0.00000 0.00000 2.58645 R2 6.39625 -0.00257 0.00000 0.00000 0.00000 6.39625 R3 2.02501 -0.00021 0.00000 0.00000 0.00000 2.02501 R4 2.02941 -0.00107 0.00000 0.00000 0.00000 2.02941 R5 2.63583 -0.01217 0.00000 0.00000 0.00000 2.63583 R6 2.03450 -0.00008 0.00000 0.00000 0.00000 2.03450 R7 7.29203 -0.02045 0.00000 0.00000 0.00000 7.29203 R8 2.03372 -0.00006 0.00000 0.00000 0.00000 2.03372 R9 2.02161 -0.00115 0.00000 0.00000 0.00000 2.02161 R10 2.59581 0.00324 0.00000 0.00000 0.00000 2.59581 R11 2.03123 -0.00079 0.00000 0.00000 0.00000 2.03123 R12 2.02377 -0.00033 0.00000 0.00000 0.00000 2.02377 R13 2.62575 -0.01501 0.00000 0.00000 0.00000 2.62575 R14 2.03479 -0.00028 0.00000 0.00000 0.00000 2.03479 R15 2.02493 -0.00085 0.00000 0.00000 0.00000 2.02493 R16 2.03024 -0.00030 0.00000 0.00000 0.00000 2.03024 A1 1.09536 0.00649 0.00000 0.00000 0.00000 1.09536 A2 2.14477 -0.00213 0.00000 0.00000 0.00000 2.14477 A3 2.11161 -0.00121 0.00000 0.00000 0.00000 2.11161 A4 2.34345 -0.00137 0.00000 0.00000 0.00000 2.34345 A5 1.48891 -0.00294 0.00000 0.00000 0.00000 1.48891 A6 2.00817 0.00258 0.00000 0.00000 0.00000 2.00817 A7 2.22889 0.00083 0.00000 0.00000 0.00000 2.22889 A8 2.04628 -0.00199 0.00000 0.00000 0.00000 2.04628 A9 2.00527 0.00112 0.00000 0.00000 0.00000 2.00527 A10 0.84853 -0.00276 0.00000 0.00000 0.00000 0.84853 A11 1.98800 0.00576 0.00000 0.00000 0.00000 1.98800 A12 2.24697 -0.00378 0.00000 0.00000 0.00000 2.24697 A13 2.15067 0.00584 0.00000 0.00000 0.00000 2.15067 A14 1.61522 0.00240 0.00000 0.00000 0.00000 1.61522 A15 2.02093 0.00015 0.00000 0.00000 0.00000 2.02093 A16 0.94800 0.00869 0.00000 0.00000 0.00000 0.94800 A17 1.59077 -0.00267 0.00000 0.00000 0.00000 1.59077 A18 2.29258 -0.00275 0.00000 0.00000 0.00000 2.29258 A19 2.09093 -0.00059 0.00000 0.00000 0.00000 2.09093 A20 2.16212 -0.00232 0.00000 0.00000 0.00000 2.16212 A21 2.02360 0.00236 0.00000 0.00000 0.00000 2.02360 A22 2.21152 -0.00160 0.00000 0.00000 0.00000 2.21152 A23 2.04049 -0.00059 0.00000 0.00000 0.00000 2.04049 A24 2.01591 0.00245 0.00000 0.00000 0.00000 2.01591 A25 0.93363 -0.00487 0.00000 0.00000 0.00000 0.93363 A26 1.68579 0.00238 0.00000 0.00000 0.00000 1.68579 A27 1.99662 0.00924 0.00000 0.00000 0.00000 1.99662 A28 2.21926 -0.00313 0.00000 0.00000 0.00000 2.21926 A29 2.05126 0.00325 0.00000 0.00000 0.00000 2.05126 A30 1.99763 0.00139 0.00000 0.00000 0.00000 1.99763 D1 1.05099 0.00004 0.00000 0.00000 0.00000 1.05099 D2 -2.00657 0.00052 0.00000 0.00000 0.00000 -2.00657 D3 -3.01532 0.00147 0.00000 0.00000 0.00000 -3.01532 D4 0.21030 0.00195 0.00000 0.00000 0.00000 0.21030 D5 -0.09023 -0.00256 0.00000 0.00000 0.00000 -0.09023 D6 3.13539 -0.00208 0.00000 0.00000 0.00000 3.13539 D7 2.80248 0.00357 0.00000 0.00000 0.00000 2.80248 D8 0.49625 0.00740 0.00000 0.00000 0.00000 0.49625 D9 -1.60973 0.00063 0.00000 0.00000 0.00000 -1.60973 D10 0.87304 0.00081 0.00000 0.00000 0.00000 0.87304 D11 -1.43319 0.00465 0.00000 0.00000 0.00000 -1.43319 D12 2.74401 -0.00212 0.00000 0.00000 0.00000 2.74401 D13 -1.23701 0.00086 0.00000 0.00000 0.00000 -1.23701 D14 2.73994 0.00469 0.00000 0.00000 0.00000 2.73994 D15 0.63396 -0.00208 0.00000 0.00000 0.00000 0.63396 D16 -1.18852 0.00486 0.00000 0.00000 0.00000 -1.18852 D17 3.10332 0.00173 0.00000 0.00000 0.00000 3.10332 D18 -0.30065 0.01206 0.00000 0.00000 0.00000 -0.30065 D19 1.87072 0.00426 0.00000 0.00000 0.00000 1.87072 D20 -0.12062 0.00113 0.00000 0.00000 0.00000 -0.12062 D21 2.75858 0.01146 0.00000 0.00000 0.00000 2.75858 D22 2.71144 0.00247 0.00000 0.00000 0.00000 2.71144 D23 -1.36039 -0.00039 0.00000 0.00000 0.00000 -1.36039 D24 0.85456 -0.00171 0.00000 0.00000 0.00000 0.85456 D25 -1.93242 0.00434 0.00000 0.00000 0.00000 -1.93242 D26 0.27894 0.00148 0.00000 0.00000 0.00000 0.27894 D27 2.49389 0.00016 0.00000 0.00000 0.00000 2.49389 D28 0.22042 0.00932 0.00000 0.00000 0.00000 0.22042 D29 2.43178 0.00646 0.00000 0.00000 0.00000 2.43178 D30 -1.63646 0.00513 0.00000 0.00000 0.00000 -1.63646 D31 1.02251 0.00295 0.00000 0.00000 0.00000 1.02251 D32 -1.92274 0.00099 0.00000 0.00000 0.00000 -1.92274 D33 -0.15528 -0.00152 0.00000 0.00000 0.00000 -0.15528 D34 -3.10054 -0.00348 0.00000 0.00000 0.00000 -3.10054 D35 3.11414 0.00359 0.00000 0.00000 0.00000 3.11414 D36 0.16889 0.00163 0.00000 0.00000 0.00000 0.16889 D37 -1.34608 0.00706 0.00000 0.00000 0.00000 -1.34608 D38 -0.16700 0.00906 0.00000 0.00000 0.00000 -0.16700 D39 -3.11187 -0.00098 0.00000 0.00000 0.00000 -3.11187 D40 1.60157 0.00870 0.00000 0.00000 0.00000 1.60157 D41 2.78065 0.01070 0.00000 0.00000 0.00000 2.78065 D42 -0.16422 0.00066 0.00000 0.00000 0.00000 -0.16422 Item Value Threshold Converged? Maximum Force 0.020453 0.000450 NO RMS Force 0.005072 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.421108D-17 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3687 1.3335 1.5042 -DE/DX = 0.0052 ! ! R2 R(1,6) 3.3848 6.0191 1.5481 -DE/DX = -0.0026 ! ! R3 R(1,7) 1.0716 1.0868 1.0997 -DE/DX = -0.0002 ! ! R4 R(1,12) 1.0739 1.0885 1.098 -DE/DX = -0.0011 ! ! R5 R(2,3) 1.3948 1.5042 1.3335 -DE/DX = -0.0122 ! ! R6 R(2,8) 1.0766 1.0919 1.0919 -DE/DX = -0.0001 ! ! R7 R(3,4) 3.8588 1.5481 6.0191 -DE/DX = -0.0205 ! ! R8 R(3,13) 1.0762 1.0997 1.0868 -DE/DX = -0.0001 ! ! R9 R(3,14) 1.0698 1.098 1.0885 -DE/DX = -0.0012 ! ! R10 R(4,5) 1.3736 1.5042 1.3335 -DE/DX = 0.0032 ! ! R11 R(4,15) 1.0749 1.098 1.0885 -DE/DX = -0.0008 ! ! R12 R(4,16) 1.0709 1.0997 1.0868 -DE/DX = -0.0003 ! ! R13 R(5,6) 1.3895 1.3335 1.5042 -DE/DX = -0.015 ! ! R14 R(5,9) 1.0768 1.0919 1.0919 -DE/DX = -0.0003 ! ! R15 R(6,10) 1.0715 1.0885 1.098 -DE/DX = -0.0009 ! ! R16 R(6,11) 1.0744 1.0868 1.0997 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 62.7598 28.1632 112.6721 -DE/DX = 0.0065 ! ! A2 A(2,1,7) 122.8861 121.8702 109.7812 -DE/DX = -0.0021 ! ! A3 A(2,1,12) 120.9864 121.6516 109.7419 -DE/DX = -0.0012 ! ! A4 A(6,1,7) 134.27 145.4592 108.19 -DE/DX = -0.0014 ! ! A5 A(6,1,12) 85.3081 95.9937 109.6059 -DE/DX = -0.0029 ! ! A6 A(7,1,12) 115.0597 116.4776 106.6601 -DE/DX = 0.0026 ! ! A7 A(1,2,3) 127.7062 125.2867 125.2867 -DE/DX = 0.0008 ! ! A8 A(1,2,8) 117.2435 118.9818 115.7269 -DE/DX = -0.002 ! ! A9 A(3,2,8) 114.8935 115.7269 118.9818 -DE/DX = 0.0011 ! ! A10 A(2,3,4) 48.6173 112.6721 28.1632 -DE/DX = -0.0028 ! ! A11 A(2,3,13) 113.904 109.7812 121.8702 -DE/DX = 0.0058 ! ! A12 A(2,3,14) 128.742 109.7419 121.6516 -DE/DX = -0.0038 ! ! A13 A(4,3,13) 123.2244 108.19 145.4592 -DE/DX = 0.0058 ! ! A14 A(4,3,14) 92.545 109.6059 95.9937 -DE/DX = 0.0024 ! ! A15 A(13,3,14) 115.7905 106.6601 116.4776 -DE/DX = 0.0002 ! ! A16 A(3,4,5) 54.3164 112.6721 28.1632 -DE/DX = 0.0087 ! ! A17 A(3,4,15) 91.1444 109.6059 95.9937 -DE/DX = -0.0027 ! ! A18 A(3,4,16) 131.3549 108.19 145.4592 -DE/DX = -0.0028 ! ! A19 A(5,4,15) 119.8012 109.7419 121.6516 -DE/DX = -0.0006 ! ! A20 A(5,4,16) 123.8802 109.7812 121.8702 -DE/DX = -0.0023 ! ! A21 A(15,4,16) 115.9435 106.6601 116.4776 -DE/DX = 0.0024 ! ! A22 A(4,5,6) 126.7109 125.2867 125.2867 -DE/DX = -0.0016 ! ! A23 A(4,5,9) 116.9112 115.7269 118.9818 -DE/DX = -0.0006 ! ! A24 A(6,5,9) 115.5029 118.9818 115.7269 -DE/DX = 0.0025 ! ! A25 A(1,6,5) 53.493 28.1632 112.6721 -DE/DX = -0.0049 ! ! A26 A(1,6,10) 96.5886 95.9937 109.6059 -DE/DX = 0.0024 ! ! A27 A(1,6,11) 114.3981 145.4592 108.19 -DE/DX = 0.0092 ! ! A28 A(5,6,10) 127.1545 121.6516 109.7419 -DE/DX = -0.0031 ! ! A29 A(5,6,11) 117.5285 121.8702 109.7812 -DE/DX = 0.0033 ! ! A30 A(10,6,11) 114.456 116.4776 106.6601 -DE/DX = 0.0014 ! ! D1 D(6,1,2,3) 60.2174 26.2177 118.5276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -114.9682 -152.9622 -60.676 -DE/DX = 0.0005 ! ! D3 D(7,1,2,3) -172.765 179.564 -120.8241 -DE/DX = 0.0015 ! ! D4 D(7,1,2,8) 12.0495 0.3842 59.9723 -DE/DX = 0.0019 ! ! D5 D(12,1,2,3) -5.1698 -0.7139 -3.9027 -DE/DX = -0.0026 ! ! D6 D(12,1,2,8) 179.6446 -179.8937 176.8937 -DE/DX = -0.0021 ! ! D7 D(2,1,6,5) 160.5703 180.0 -180.0 -DE/DX = 0.0036 ! ! D8 D(2,1,6,10) 28.433 22.8099 57.4933 -DE/DX = 0.0074 ! ! D9 D(2,1,6,11) -92.231 -137.7853 -58.4443 -DE/DX = 0.0006 ! ! D10 D(7,1,6,5) 50.0218 137.7853 58.4443 -DE/DX = 0.0008 ! ! D11 D(7,1,6,10) -82.1155 -19.4048 -64.0624 -DE/DX = 0.0046 ! ! D12 D(7,1,6,11) 157.2205 180.0 180.0 -DE/DX = -0.0021 ! ! D13 D(12,1,6,5) -70.8755 -22.8099 -57.4933 -DE/DX = 0.0009 ! ! D14 D(12,1,6,10) 156.9872 180.0 180.0 -DE/DX = 0.0047 ! ! D15 D(12,1,6,11) 36.3232 19.4048 64.0624 -DE/DX = -0.0021 ! ! D16 D(1,2,3,4) -68.0974 -118.5276 -26.2177 -DE/DX = 0.0049 ! ! D17 D(1,2,3,13) 177.8074 120.8241 -179.564 -DE/DX = 0.0017 ! ! D18 D(1,2,3,14) -17.2262 3.9027 0.7139 -DE/DX = 0.0121 ! ! D19 D(8,2,3,4) 107.1841 60.676 152.9622 -DE/DX = 0.0043 ! ! D20 D(8,2,3,13) -6.9112 -59.9723 -0.3842 -DE/DX = 0.0011 ! ! D21 D(8,2,3,14) 158.0552 -176.8937 179.8937 -DE/DX = 0.0115 ! ! D22 D(2,3,4,5) 155.3538 180.0 180.0 -DE/DX = 0.0025 ! ! D23 D(2,3,4,15) -77.9446 -57.4933 -22.8099 -DE/DX = -0.0004 ! ! D24 D(2,3,4,16) 48.9627 58.4443 137.7853 -DE/DX = -0.0017 ! ! D25 D(13,3,4,5) -110.7193 -58.4443 -137.7853 -DE/DX = 0.0043 ! ! D26 D(13,3,4,15) 15.9823 64.0624 19.4048 -DE/DX = 0.0015 ! ! D27 D(13,3,4,16) 142.8895 180.0 180.0 -DE/DX = 0.0002 ! ! D28 D(14,3,4,5) 12.629 57.4933 22.8099 -DE/DX = 0.0093 ! ! D29 D(14,3,4,15) 139.3306 180.0 180.0 -DE/DX = 0.0065 ! ! D30 D(14,3,4,16) -93.7622 -64.0624 -19.4048 -DE/DX = 0.0051 ! ! D31 D(3,4,5,6) 58.5856 118.5276 26.2177 -DE/DX = 0.0029 ! ! D32 D(3,4,5,9) -110.1652 -60.676 -152.9622 -DE/DX = 0.001 ! ! D33 D(15,4,5,6) -8.8968 -3.9027 -0.7139 -DE/DX = -0.0015 ! ! D34 D(15,4,5,9) -177.6476 176.8937 -179.8937 -DE/DX = -0.0035 ! ! D35 D(16,4,5,6) 178.4272 -120.8241 179.564 -DE/DX = 0.0036 ! ! D36 D(16,4,5,9) 9.6764 59.9723 0.3842 -DE/DX = 0.0016 ! ! D37 D(4,5,6,1) -77.1247 -26.2177 -118.5276 -DE/DX = 0.0071 ! ! D38 D(4,5,6,10) -9.5682 0.7139 3.9027 -DE/DX = 0.0091 ! ! D39 D(4,5,6,11) -178.297 -179.564 120.8241 -DE/DX = -0.001 ! ! D40 D(9,5,6,1) 91.7631 152.9622 60.676 -DE/DX = 0.0087 ! ! D41 D(9,5,6,10) 159.3196 179.8937 -176.8937 -DE/DX = 0.0107 ! ! D42 D(9,5,6,11) -9.4092 -0.3842 -59.9723 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342742 -0.231043 1.623072 2 6 0 0.419001 0.820087 1.189263 3 6 0 0.013634 1.902380 0.408335 4 6 0 0.377488 -1.848324 -0.422329 5 6 0 -0.447655 -0.960784 -1.069099 6 6 0 -0.065135 0.204562 -1.722033 7 1 0 0.019079 -0.965592 2.314325 8 1 0 1.472718 0.788403 1.407814 9 1 0 -1.506939 -1.081153 -0.917922 10 1 0 0.900782 0.668196 -1.705904 11 1 0 -0.840717 0.807541 -2.156926 12 1 0 -1.401068 -0.258415 1.442792 13 1 0 0.790651 2.624576 0.227009 14 1 0 -0.863149 2.000203 -0.196749 15 1 0 1.444026 -1.747509 -0.510086 16 1 0 0.030025 -2.723128 0.088440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368692 0.000000 3 C 2.480743 1.394822 0.000000 4 C 2.705180 3.117590 3.858779 0.000000 5 C 2.791293 3.003796 3.254736 1.373645 0.000000 6 C 3.384752 3.014780 2.725300 2.469714 1.389487 7 H 1.071591 2.148104 3.443558 2.897749 3.415468 8 H 2.093204 1.076609 2.090174 3.391353 3.589232 9 H 2.921420 3.429896 3.601746 2.094094 1.076767 10 H 3.665660 2.938907 2.603891 2.873025 2.208479 11 H 3.951585 3.575476 2.917046 3.398010 2.113017 12 H 1.073919 2.130750 2.782180 3.028159 2.777034 13 H 3.374631 2.078519 1.076198 4.538632 4.008504 14 H 2.925924 2.226569 1.069787 4.049843 3.114654 15 H 3.169003 3.245152 4.026315 1.074880 2.123650 16 H 2.950346 3.730614 4.636586 1.070933 2.161928 6 7 8 9 10 6 C 0.000000 7 H 4.203396 0.000000 8 H 3.535789 2.451801 0.000000 9 H 2.092476 3.576242 4.216947 0.000000 10 H 1.071547 4.428194 3.168090 3.078678 0.000000 11 H 1.074358 4.886240 4.249673 2.355027 1.804344 12 H 3.466293 1.810107 3.058708 2.502215 4.008917 13 H 3.222980 4.223923 2.287149 4.508017 2.752400 14 H 2.487498 3.984942 3.082102 3.229445 2.676424 15 H 2.748993 3.258707 3.179625 3.052631 2.749678 16 H 3.443579 2.836127 4.019074 2.463962 3.934332 11 12 13 14 15 11 H 0.000000 12 H 3.795818 0.000000 13 H 3.412642 3.820132 0.000000 14 H 2.294611 2.842325 1.817819 0.000000 15 H 3.802686 3.758417 4.481667 4.412095 0.000000 16 H 4.273814 3.155488 5.403304 4.815490 1.819193 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 -0.785753 -1.409141 -0.436692 2 6 0 -1.399874 -0.460964 0.336053 3 6 0 -1.772083 0.831247 -0.034324 4 6 0 1.698938 -0.788176 0.434348 5 6 0 1.421919 0.297236 -0.360662 6 6 0 0.867479 1.504700 0.045914 7 1 0 -0.634508 -2.418128 -0.109006 8 1 0 -1.558351 -0.698231 1.374165 9 1 0 1.479226 0.148633 -1.425584 10 1 0 0.440513 1.731379 1.002224 11 1 0 0.687197 2.247535 -0.709030 12 1 0 -0.603030 -1.237809 -1.480991 13 1 0 -2.276858 1.379166 0.742328 14 1 0 -1.442333 1.408685 -0.872344 15 1 0 1.618670 -0.702163 1.502770 16 1 0 2.105713 -1.708482 0.067649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996182 2.8695874 2.0146904 ********************************************************************** 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 -- -11.18979 -11.17502 -11.17455 -11.16817 -11.16699 Alpha occ. eigenvalues -- -11.15894 -1.07510 -1.04840 -0.92619 -0.89799 Alpha occ. eigenvalues -- -0.75547 -0.75240 -0.65015 -0.64643 -0.60623 Alpha occ. eigenvalues -- -0.60168 -0.53205 -0.52817 -0.50582 -0.49506 Alpha occ. eigenvalues -- -0.45089 -0.34403 -0.22710 Alpha virt. eigenvalues -- 0.04945 0.21884 0.25336 0.26907 0.28384 Alpha virt. eigenvalues -- 0.31410 0.31782 0.34536 0.36043 0.36525 Alpha virt. eigenvalues -- 0.37802 0.41936 0.42939 0.53154 0.53660 Alpha virt. eigenvalues -- 0.59758 0.60589 0.85542 0.86310 0.90012 Alpha virt. eigenvalues -- 0.93454 0.96952 1.00568 1.01847 1.04445 Alpha virt. eigenvalues -- 1.05948 1.06868 1.10757 1.11124 1.14263 Alpha virt. eigenvalues -- 1.17968 1.28506 1.30248 1.30953 1.34344 Alpha virt. eigenvalues -- 1.35613 1.36972 1.38502 1.39828 1.42349 Alpha virt. eigenvalues -- 1.47382 1.50116 1.57202 1.57978 1.65666 Alpha virt. eigenvalues -- 1.75431 1.78948 1.93020 2.05551 2.13508 Alpha virt. eigenvalues -- 2.33038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286269 0.432003 -0.084240 0.072797 -0.031265 -0.018941 2 C 0.432003 5.199464 0.455212 -0.007863 -0.024179 -0.015053 3 C -0.084240 0.455212 5.282930 -0.005318 -0.005537 0.046612 4 C 0.072797 -0.007863 -0.005318 5.253908 0.425092 -0.086021 5 C -0.031265 -0.024179 -0.005537 0.425092 5.220728 0.463838 6 C -0.018941 -0.015053 0.046612 -0.086021 0.463838 5.296462 7 H 0.391678 -0.043660 0.001957 -0.001179 0.000005 0.000046 8 H -0.041995 0.406296 -0.045325 0.000858 0.000237 -0.000282 9 H 0.001563 0.000256 -0.000146 -0.043734 0.402432 -0.042320 10 H 0.000038 -0.000156 0.000053 0.000484 -0.040504 0.392144 11 H 0.000066 0.000164 -0.001786 0.002759 -0.055198 0.394943 12 H 0.394099 -0.052795 0.000723 -0.000905 -0.000913 0.000082 13 H 0.003014 -0.060424 0.391070 -0.000019 0.000091 0.000577 14 H 0.000490 -0.035489 0.387339 0.000017 0.000258 0.000154 15 H 0.000348 0.000180 -0.000057 0.390526 -0.052769 0.001199 16 H -0.000452 0.000065 0.000004 0.388270 -0.042037 0.001889 7 8 9 10 11 12 1 C 0.391678 -0.041995 0.001563 0.000038 0.000066 0.394099 2 C -0.043660 0.406296 0.000256 -0.000156 0.000164 -0.052795 3 C 0.001957 -0.045325 -0.000146 0.000053 -0.001786 0.000723 4 C -0.001179 0.000858 -0.043734 0.000484 0.002759 -0.000905 5 C 0.000005 0.000237 0.402432 -0.040504 -0.055198 -0.000913 6 C 0.000046 -0.000282 -0.042320 0.392144 0.394943 0.000082 7 H 0.456983 -0.001727 -0.000030 0.000000 0.000000 -0.023472 8 H -0.001727 0.461167 0.000010 0.000033 0.000000 0.002176 9 H -0.000030 0.000010 0.462967 0.001859 -0.002438 0.000846 10 H 0.000000 0.000033 0.001859 0.451719 -0.025415 0.000008 11 H 0.000000 0.000000 -0.002438 -0.025415 0.488296 -0.000006 12 H -0.023472 0.002176 0.000846 0.000008 -0.000006 0.467645 13 H -0.000055 -0.003000 -0.000001 0.000140 0.000004 0.000000 14 H -0.000003 0.001734 0.000027 -0.000741 0.000763 0.000994 15 H -0.000002 0.000164 0.002240 0.001272 0.000002 0.000035 16 H 0.000153 -0.000007 -0.001397 0.000004 -0.000047 -0.000024 13 14 15 16 1 C 0.003014 0.000490 0.000348 -0.000452 2 C -0.060424 -0.035489 0.000180 0.000065 3 C 0.391070 0.387339 -0.000057 0.000004 4 C -0.000019 0.000017 0.390526 0.388270 5 C 0.000091 0.000258 -0.052769 -0.042037 6 C 0.000577 0.000154 0.001199 0.001889 7 H -0.000055 -0.000003 -0.000002 0.000153 8 H -0.003000 0.001734 0.000164 -0.000007 9 H -0.000001 0.000027 0.002240 -0.001397 10 H 0.000140 -0.000741 0.001272 0.000004 11 H 0.000004 0.000763 0.000002 -0.000047 12 H 0.000000 0.000994 0.000035 -0.000024 13 H 0.488342 -0.023731 -0.000001 0.000000 14 H -0.023731 0.437249 0.000001 0.000000 15 H -0.000001 0.000001 0.458468 -0.022141 16 H 0.000000 0.000000 -0.022141 0.448225 Mulliken atomic charges: 1 1 C -0.405470 2 C -0.254021 3 C -0.423491 4 C -0.389670 5 C -0.260279 6 C -0.435327 7 H 0.219306 8 H 0.219661 9 H 0.217865 10 H 0.219061 11 H 0.197895 12 H 0.211508 13 H 0.203994 14 H 0.230937 15 H 0.220533 16 H 0.227499 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025344 2 C -0.034360 3 C 0.011440 4 C 0.058362 5 C -0.042414 6 C -0.018371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 665.8294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1176 Y= -0.6644 Z= 0.1334 Tot= 0.6878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1818 YY= -37.0600 ZZ= -36.1464 XY= -4.0994 XZ= -1.5158 YZ= -0.6448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0524 YY= 2.0694 ZZ= 2.9830 XY= -4.0994 XZ= -1.5158 YZ= -0.6448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9205 YYY= -4.5584 ZZZ= 0.5581 XYY= -1.4129 XXY= -3.6596 XXZ= 3.8256 XZZ= 0.4689 YZZ= 0.1420 YYZ= -1.0934 XYZ= -0.7899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7569 YYYY= -311.7166 ZZZZ= -94.4646 XXXY= -25.7969 XXXZ= -11.1411 YYYX= -15.3407 YYYZ= -4.3877 ZZZX= -2.6636 ZZZY= -0.9849 XXYY= -139.8155 XXZZ= -97.0461 YYZZ= -68.5421 XXYZ= -0.4594 YYXZ= -3.1529 ZZXY= -2.5198 N-N= 2.183048482608D+02 E-N=-9.744520477943D+02 KE= 2.309083797176D+02 EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Dec 04 14:57:06 2012. Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1