Entering Link 1 = C:\G09W\l1.exe PID= 2364. 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 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq_QST2.chk ------------------------ # opt=qst2 freq hf/3-21g ------------------------ 1/5=1,18=20,27=202,38=1/1,3; 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 -1.10412 -0.44712 -1.22644 C -1.79082 0.02503 -0.20836 C -1.18788 0.60577 1.04629 C -1.86087 2.00296 1.04672 C -1.26947 2.57891 -0.21561 C -1.96549 3.04719 -1.22914 H -0.02956 -0.44624 -1.23512 H -2.86714 0.01114 -0.23833 H -0.19347 2.59266 -0.2555 H -3.04008 3.0463 -1.22796 H -1.49125 3.44893 -2.10415 H -1.58635 -0.85217 -2.09553 H -0.10502 0.66293 1.01104 H -1.45576 0.03669 1.93278 H -2.94401 1.94567 1.02162 H -1.58487 2.57539 1.92855 ------------------------------------------ Chair HF 3-21G optimisation frequency QST2 ------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.29166 -0.71546 1.04629 C -2.68873 -0.13472 -0.20836 C -3.37542 0.33743 -1.22644 C -2.51406 -3.15689 -1.22914 C -3.21007 -2.68861 -0.21561 C -2.61868 -2.11265 1.04672 H -3.02378 -0.14639 1.93278 H -1.6124 -0.12083 -0.23833 H -4.28607 -2.70236 -0.2555 H -1.53553 -2.05537 1.02162 H -2.89467 -2.68509 1.92855 H -4.37453 -0.77263 1.01104 H -4.44998 0.33655 -1.23512 H -2.89319 0.74248 -2.09553 H -1.43946 -3.15599 -1.22796 H -2.98829 -3.55862 -2.10415 Iteration 1 RMS(Cart)= 0.06816925 RMS(Int)= 1.06508485 Iteration 2 RMS(Cart)= 0.05723086 RMS(Int)= 1.04187401 Iteration 3 RMS(Cart)= 0.05747030 RMS(Int)= 1.02153424 Iteration 4 RMS(Cart)= 0.05540665 RMS(Int)= 1.00410273 Iteration 5 RMS(Cart)= 0.05374735 RMS(Int)= 0.98963173 Iteration 6 RMS(Cart)= 0.05173238 RMS(Int)= 0.97830992 Iteration 7 RMS(Cart)= 0.04589046 RMS(Int)= 0.97022352 Iteration 8 RMS(Cart)= 0.04172488 RMS(Int)= 0.96519338 Iteration 9 RMS(Cart)= 0.03658840 RMS(Int)= 0.96194494 Iteration 10 RMS(Cart)= 0.01593285 RMS(Int)= 0.95918639 Iteration 11 RMS(Cart)= 0.01449790 RMS(Int)= 0.95675608 Iteration 12 RMS(Cart)= 0.01346165 RMS(Int)= 0.95466262 Iteration 13 RMS(Cart)= 0.01271339 RMS(Int)= 0.95287759 Iteration 14 RMS(Cart)= 0.01207967 RMS(Int)= 0.95137499 Iteration 15 RMS(Cart)= 0.01018322 RMS(Int)= 0.95006607 Iteration 16 RMS(Cart)= 0.00791228 RMS(Int)= 0.94890679 Iteration 17 RMS(Cart)= 0.00656770 RMS(Int)= 0.94798133 Iteration 18 RMS(Cart)= 0.00553783 RMS(Int)= 0.94724233 Iteration 19 RMS(Cart)= 0.00470018 RMS(Int)= 0.94664767 Iteration 20 RMS(Cart)= 0.00406858 RMS(Int)= 0.94616469 Iteration 21 RMS(Cart)= 0.00369752 RMS(Int)= 0.94576689 Iteration 22 RMS(Cart)= 0.00341264 RMS(Int)= 0.94543095 Iteration 23 RMS(Cart)= 0.00318130 RMS(Int)= 0.94513994 Iteration 24 RMS(Cart)= 0.00298960 RMS(Int)= 0.94488306 Iteration 25 RMS(Cart)= 0.00282813 RMS(Int)= 0.94465315 Iteration 26 RMS(Cart)= 0.00268994 RMS(Int)= 0.94444530 Iteration 27 RMS(Cart)= 0.00256977 RMS(Int)= 0.94425600 Iteration 28 RMS(Cart)= 0.00246366 RMS(Int)= 0.94408268 Iteration 29 RMS(Cart)= 0.00236864 RMS(Int)= 0.94392338 Iteration 30 RMS(Cart)= 0.00228244 RMS(Int)= 0.94377657 Iteration 31 RMS(Cart)= 0.00220337 RMS(Int)= 0.94364105 Iteration 32 RMS(Cart)= 0.00213017 RMS(Int)= 0.94351582 Iteration 33 RMS(Cart)= 0.00206188 RMS(Int)= 0.94340003 Iteration 34 RMS(Cart)= 0.00199774 RMS(Int)= 0.94329296 Iteration 35 RMS(Cart)= 0.00193721 RMS(Int)= 0.94319399 Iteration 36 RMS(Cart)= 0.00187985 RMS(Int)= 0.94310254 Iteration 37 RMS(Cart)= 0.00182531 RMS(Int)= 0.94301812 Iteration 38 RMS(Cart)= 0.00177332 RMS(Int)= 0.94294026 Iteration 39 RMS(Cart)= 0.00172366 RMS(Int)= 0.94286855 Iteration 40 RMS(Cart)= 0.00167615 RMS(Int)= 0.94280259 Iteration 41 RMS(Cart)= 0.00163064 RMS(Int)= 0.94274202 Iteration 42 RMS(Cart)= 0.00158699 RMS(Int)= 0.94268652 Iteration 43 RMS(Cart)= 0.00154510 RMS(Int)= 0.94263577 Iteration 44 RMS(Cart)= 0.00150487 RMS(Int)= 0.94258949 Iteration 45 RMS(Cart)= 0.00146620 RMS(Int)= 0.94254739 Iteration 46 RMS(Cart)= 0.00142902 RMS(Int)= 0.94250923 Iteration 47 RMS(Cart)= 0.00139326 RMS(Int)= 0.94247478 Iteration 48 RMS(Cart)= 0.00135884 RMS(Int)= 0.94244380 Iteration 49 RMS(Cart)= 0.00132570 RMS(Int)= 0.94241610 Iteration 50 RMS(Cart)= 0.00129379 RMS(Int)= 0.94239146 Iteration 51 RMS(Cart)= 0.00126304 RMS(Int)= 0.94236972 Iteration 52 RMS(Cart)= 0.00108977 RMS(Int)= 0.94233808 Iteration 53 RMS(Cart)= 0.00085017 RMS(Int)= 0.94229120 Iteration 54 RMS(Cart)= 0.00068840 RMS(Int)= 0.94224959 Iteration 55 RMS(Cart)= 0.00056099 RMS(Int)= 0.94221443 Iteration 56 RMS(Cart)= 0.00045727 RMS(Int)= 0.94218497 Iteration 57 RMS(Cart)= 0.00037289 RMS(Int)= 0.94216029 Iteration 58 RMS(Cart)= 0.00030438 RMS(Int)= 0.94213960 Iteration 59 RMS(Cart)= 0.00024884 RMS(Int)= 0.94212222 Iteration 60 RMS(Cart)= 0.00020385 RMS(Int)= 0.94210759 Iteration 61 RMS(Cart)= 0.00016740 RMS(Int)= 0.94209524 Iteration 62 RMS(Cart)= 0.00013786 RMS(Int)= 0.94208480 Iteration 63 RMS(Cart)= 0.00011389 RMS(Int)= 0.94207595 Iteration 64 RMS(Cart)= 0.00009441 RMS(Int)= 0.94206842 Iteration 65 RMS(Cart)= 0.00007856 RMS(Int)= 0.94206201 Iteration 66 RMS(Cart)= 0.00006564 RMS(Int)= 0.94205654 Iteration 67 RMS(Cart)= 0.00005508 RMS(Int)= 0.94205185 Iteration 68 RMS(Cart)= 0.00004643 RMS(Int)= 0.94204782 Iteration 69 RMS(Cart)= 0.00003932 RMS(Int)= 0.94204436 Iteration 70 RMS(Cart)= 0.00003345 RMS(Int)= 0.94204137 Iteration 71 RMS(Cart)= 0.00002859 RMS(Int)= 0.94203878 Iteration 72 RMS(Cart)= 0.00002455 RMS(Int)= 0.94203655 Iteration 73 RMS(Cart)= 0.00002117 RMS(Int)= 0.94203460 Iteration 74 RMS(Cart)= 0.00001832 RMS(Int)= 0.94203291 Iteration 75 RMS(Cart)= 0.00001592 RMS(Int)= 0.94203143 Iteration 76 RMS(Cart)= 0.00001388 RMS(Int)= 0.94203014 Iteration 77 RMS(Cart)= 0.00001214 RMS(Int)= 0.94202902 Iteration 78 RMS(Cart)= 0.00001065 RMS(Int)= 0.94202803 Iteration 79 RMS(Cart)= 0.00000936 RMS(Int)= 0.94202716 Iteration 80 RMS(Cart)= 0.00000825 RMS(Int)= 0.94202640 Iteration 81 RMS(Cart)= 0.00000728 RMS(Int)= 0.94202573 Iteration 82 RMS(Cart)= 0.00000644 RMS(Int)= 0.94202514 Iteration 83 RMS(Cart)= 0.00000570 RMS(Int)= 0.94202462 Iteration 84 RMS(Cart)= 0.00000505 RMS(Int)= 0.94202416 Iteration 85 RMS(Cart)= 0.00000448 RMS(Int)= 0.94202375 Iteration 86 RMS(Cart)= 0.00000398 RMS(Int)= 0.94202339 Iteration 87 RMS(Cart)= 0.00000353 RMS(Int)= 0.94202307 Iteration 88 RMS(Cart)= 0.00000314 RMS(Int)= 0.94202279 Iteration 89 RMS(Cart)= 0.00000279 RMS(Int)= 0.94202254 Iteration 90 RMS(Cart)= 0.00000249 RMS(Int)= 0.94202232 Iteration 91 RMS(Cart)= 0.00000221 RMS(Int)= 0.94202213 Iteration 92 RMS(Cart)= 0.00000197 RMS(Int)= 0.94202195 Iteration 93 RMS(Cart)= 0.00000176 RMS(Int)= 0.94202180 Iteration 94 RMS(Cart)= 0.00000156 RMS(Int)= 0.94202166 Iteration 95 RMS(Cart)= 0.00000139 RMS(Int)= 0.94202154 Iteration 96 RMS(Cart)= 0.00000124 RMS(Int)= 0.94202143 Iteration 97 RMS(Cart)= 0.00000111 RMS(Int)= 0.94202133 Iteration 98 RMS(Cart)= 0.00000099 RMS(Int)= 0.94202125 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.94202117 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.94202110 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.94202104 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.94202099 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.94202094 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.94202090 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.94202086 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.94202082 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.94202079 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4862 2.6442 0.1820 0.1580 0.8681 2 6.8010 4.8806 -1.9352 -1.9203 0.9923 3 2.0307 2.0424 0.0117 0.0117 1.0000 4 2.0282 2.0392 0.0110 0.0110 1.0000 5 2.8503 2.6533 -0.1820 -0.1970 1.0822 6 2.0349 2.0349 0.0000 0.0000 7 2.9306 4.8504 1.9352 1.9198 0.9921 8 2.0503 2.0405 -0.0098 -0.0098 9 2.0541 2.0411 -0.0129 -0.0129 1.0000 10 2.8503 2.6901 -0.1820 -0.1602 0.8802 11 2.0503 2.0405 -0.0098 -0.0098 12 2.0541 2.0411 -0.0129 -0.0129 1.0000 13 2.4862 2.6857 0.1820 0.1994 1.0956 14 2.0349 2.0349 0.0000 0.0000 15 2.0307 2.0405 0.0098 0.0098 16 2.0282 2.0411 0.0129 0.0129 1.0000 17 1.0784 1.4033 0.3335 0.3250 0.9745 18 2.1269 2.0792 -0.0841 -0.0477 0.5671 19 2.1265 2.1027 -0.0763 -0.0238 0.3122 20 1.8116 1.7447 0.0661 -0.0669 -1.0120 21 1.8320 2.0265 0.0673 0.1945 2.8884 22 2.0298 1.9816 -0.0771 -0.0482 0.6247 23 2.1812 2.0584 0.0000 -0.1229 24 2.0892 1.8621 -0.0383 -0.2271 5.9356 25 2.0127 2.0112 0.0383 -0.0015 -0.0405 26 1.7453 1.3000 -0.3335 -0.4453 1.3353 27 1.9739 2.1167 0.0765 0.1428 1.8666 28 1.9588 2.1130 0.0838 0.1542 1.8396 29 1.9667 1.8829 -0.0775 -0.0838 1.0806 30 1.9439 1.8933 -0.0559 -0.0506 0.9042 31 1.8756 1.9815 0.0771 0.1059 1.3735 32 1.7453 1.4192 -0.3335 -0.3261 0.9779 33 1.9667 1.7961 -0.0775 -0.1706 2.2002 34 1.9439 1.9000 -0.0559 -0.0439 0.7846 35 1.9739 2.1177 0.0765 0.1439 1.8803 36 1.9588 2.0973 0.0838 0.1385 1.6518 37 1.8756 1.9805 0.0771 0.1049 1.3605 38 2.1812 2.0811 0.0000 -0.1002 39 2.0127 1.9828 0.0383 -0.0299 -0.7807 40 2.0892 1.5269 -0.0383 -0.5624 14.6972 41 1.0784 1.4030 0.3335 0.3247 0.9736 42 1.8116 1.7913 0.0775 -0.0203 -0.2620 43 1.8320 1.9420 0.0559 0.1099 1.9654 44 2.1269 1.9466 -0.0765 -0.1803 2.3562 45 2.1265 2.1682 -0.0838 0.0417 -0.4979 46 2.0298 2.0548 -0.0771 0.0250 -0.3236 47 -1.5617 -1.9351 1.8624 -0.3733 -0.2005 48 1.5807 0.3602 -1.2800 -1.2205 0.9535 49 -0.0057 -0.2574 -1.0261 -0.2517 0.2453 50 3.1367 2.0379 -1.0269 -1.0988 1.0701 51 3.1388 2.3456 -1.5356 -0.7932 0.5166 52 -0.0020 -1.6424 -1.5364 -1.6404 1.0677 53 1.0057 0.9176 -1.0628 -0.0881 0.0829 54 -1.0715 -1.0038 1.0261 0.0677 0.0660 55 3.0729 3.0664 0.0085 -0.0065 56 -1.0715 -1.1442 2.0808 -0.0727 -0.0349 57 3.1344 -3.0657 -2.1135 -6.2001 2.9336 58 0.9956 1.0045 0.0106 0.0089 0.8391 59 3.0729 3.0004 -1.0461 -0.0725 0.0693 60 0.9956 1.0790 1.0428 0.0833 0.0799 61 -1.1431 -1.1340 0.0253 0.0091 0.3607 62 2.1631 1.9972 -1.8624 -0.1659 0.0891 63 0.0676 0.2207 -0.0367 0.1530 -4.1732 64 -2.0578 -2.4967 2.5983 -0.4388 -0.1689 65 -0.9793 -0.2287 1.2800 0.7505 0.5864 66 -3.0747 -2.0053 3.1057 1.0695 0.3444 67 1.0830 1.5606 -0.5425 0.4776 -0.8804 68 -1.1200 -1.0969 1.0628 0.0230 0.0217 69 0.9807 1.0029 -1.0261 0.0223 -0.0217 70 3.0900 3.1091 -0.0085 0.0191 71 0.9807 0.9706 -1.0261 -0.0100 0.0098 72 3.0813 3.0705 0.0266 -0.0108 -0.4061 73 -1.0926 -1.1065 1.0441 -0.0139 -0.0133 74 3.0900 3.1240 -0.0085 0.0340 75 -1.0926 -1.0593 1.0441 0.0332 0.0318 76 1.0167 1.0468 -1.0799 0.0301 -0.0279 77 2.1631 1.8861 -1.8624 -0.2770 0.1487 78 -0.9793 0.1244 1.2800 1.1037 0.8623 79 0.0676 0.1429 -0.0367 0.0752 -2.0514 80 -3.0747 -1.6188 3.1057 1.4559 0.4688 81 -2.0578 -2.5326 2.5983 -0.4747 -0.1827 82 1.0830 1.9889 -0.5425 0.9060 -1.6700 83 -1.5617 -1.7604 1.8624 -0.1986 -0.1067 84 -0.0057 -0.0170 0.0367 -0.0113 -0.3090 85 3.1388 2.6160 -2.5983 -0.5228 0.2012 86 1.5807 0.2602 -1.2800 -1.3204 1.0316 87 3.1367 2.0036 -3.1057 -1.1331 0.3649 88 -0.0020 -1.6466 0.5425 -1.6446 -3.0316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 1.3157 1.5083 estimate D2E/DX2 ! ! R2 R(1,6) 2.5827 3.5989 1.5508 estimate D2E/DX2 ! ! R3 R(1,7) 1.0808 1.0746 1.087 estimate D2E/DX2 ! ! R4 R(1,12) 1.0791 1.0733 1.0849 estimate D2E/DX2 ! ! R5 R(2,3) 1.4041 1.5083 1.3157 estimate D2E/DX2 ! ! R6 R(2,8) 1.0768 1.0768 1.0768 estimate D2E/DX2 ! ! R7 R(3,4) 2.5667 1.5508 3.5989 estimate D2E/DX2 ! ! R8 R(3,13) 1.0798 1.0849 1.0746 estimate D2E/DX2 ! ! R9 R(3,14) 1.0801 1.087 1.0733 estimate D2E/DX2 ! ! R10 R(4,5) 1.4235 1.5083 1.3157 estimate D2E/DX2 ! ! R11 R(4,15) 1.0798 1.0849 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0801 1.087 1.0733 estimate D2E/DX2 ! ! R13 R(5,6) 1.4212 1.3157 1.5083 estimate D2E/DX2 ! ! R14 R(5,9) 1.0768 1.0768 1.0768 estimate D2E/DX2 ! ! R15 R(6,10) 1.0798 1.0746 1.0849 estimate D2E/DX2 ! ! R16 R(6,11) 1.0801 1.0733 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.4048 61.7851 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1309 121.8623 112.2298 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.4734 121.8382 113.094 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.9653 103.7997 111.3774 estimate D2E/DX2 ! ! A5 A(6,1,12) 116.1124 104.9679 112.6846 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.5387 116.2993 107.4615 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9349 124.9751 124.9751 estimate D2E/DX2 ! ! A8 A(1,2,8) 106.6919 119.7048 115.3201 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.2313 115.3201 119.7048 estimate D2E/DX2 ! ! A10 A(2,3,4) 74.4867 100.0 61.7851 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.2773 113.094 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.0677 112.2298 121.8382 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.8842 112.6846 103.7997 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.4796 111.3774 104.9679 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.5307 107.4615 116.2993 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.3142 100.0 61.7851 estimate D2E/DX2 ! ! A17 A(3,4,15) 102.9103 112.6846 103.7997 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.863 111.3774 104.9679 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.3374 113.094 121.8623 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.1653 112.2298 121.8382 estimate D2E/DX2 ! ! A21 A(15,4,16) 113.4737 107.4615 116.2993 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.2363 124.9751 124.9751 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.6085 115.3201 119.7048 estimate D2E/DX2 ! ! A24 A(6,5,9) 87.4834 119.7048 115.3201 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.3879 61.7851 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 102.6358 103.7997 112.6846 estimate D2E/DX2 ! ! A27 A(1,6,11) 111.2664 104.9679 111.3774 estimate D2E/DX2 ! ! A28 A(5,6,10) 111.5325 121.8623 113.094 estimate D2E/DX2 ! ! A29 A(5,6,11) 124.2303 121.8382 112.2298 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.7293 116.2993 107.4615 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -110.8725 -89.4813 123.9356 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 20.6351 90.5651 -56.1091 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -14.7468 -0.3267 -117.9056 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 116.7608 179.7198 62.0497 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 134.3908 179.8392 3.8752 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -94.1016 -0.1143 -176.1694 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 52.576 57.6239 -64.1694 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -57.516 -61.394 56.1878 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 175.6899 176.0639 177.043 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -65.5605 -61.394 177.043 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -175.6525 179.5881 -62.5998 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 57.5534 57.046 58.2555 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 171.9123 176.0639 56.1878 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 61.8203 57.046 176.545 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -64.9738 -65.4961 -62.5998 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 114.4305 123.9356 -89.4813 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 12.6429 3.8752 -0.3267 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -143.0478 -117.9056 179.8392 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -13.1059 -56.1091 90.5651 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -114.8935 -176.1694 179.7198 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 89.4157 62.0497 -0.1143 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -62.8504 -64.1694 57.6239 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 57.4636 56.1878 -61.394 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 178.1383 177.043 176.0639 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 55.613 56.1878 -61.394 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 175.927 176.545 179.5881 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -63.3982 -62.5998 57.046 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 178.991 177.043 176.0639 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -60.695 -62.5998 57.046 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 59.9798 58.2555 -65.4961 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.066 123.9356 -89.4813 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 7.1297 -56.1091 90.5651 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 8.1852 3.8752 -0.3267 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -92.751 -176.1694 179.7198 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.1063 -117.9056 179.8392 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 113.9575 62.0497 -0.1143 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -100.862 -89.4813 123.9356 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -0.9758 -0.3267 3.8752 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 149.8864 179.8392 -117.9056 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 14.91 90.5651 -56.1091 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 114.7962 179.7198 -176.1694 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -94.3416 -0.1143 62.0497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103852 0.105146 -1.300744 2 6 0 -1.770610 0.164511 -0.071978 3 6 0 -0.998105 0.106531 1.099029 4 6 0 -2.043324 2.450740 1.081493 5 6 0 -1.260387 2.555592 -0.102740 6 6 0 -1.910315 2.557838 -1.366608 7 1 0 -0.034426 0.259131 -1.327021 8 1 0 -2.453758 0.994832 -0.130576 9 1 0 -0.796205 1.629340 -0.396253 10 1 0 -2.980332 2.457537 -1.262181 11 1 0 -1.536501 3.069800 -2.241146 12 1 0 -1.466541 -0.535432 -2.089798 13 1 0 0.075078 0.221742 1.068926 14 1 0 -1.350999 -0.419130 1.974133 15 1 0 -3.101949 2.242552 1.038197 16 1 0 -1.743926 2.973300 1.978127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399270 0.000000 3 C 2.402103 1.404060 0.000000 4 C 3.472676 2.575212 2.566731 0.000000 5 C 2.732106 2.445106 2.740610 1.423514 0.000000 6 C 2.582716 2.724628 3.594496 2.454049 1.421187 7 H 1.080775 2.144393 2.614897 3.826195 2.876730 8 H 1.995766 1.076828 2.102364 1.938359 1.964912 9 H 1.798866 1.788950 2.143730 2.100890 1.076828 10 H 3.009387 2.852715 3.877082 2.524051 2.076567 11 H 3.140178 3.633291 4.497511 3.417607 2.216626 12 H 1.079115 2.157308 3.286362 4.393972 3.680398 13 H 2.649304 2.170600 1.079769 3.075097 2.933108 14 H 3.325774 2.168705 1.080121 3.084198 3.629130 15 H 3.745870 2.706142 2.998740 1.079769 2.188854 16 H 4.403067 3.477490 3.089891 1.080121 2.176763 6 7 8 9 10 6 C 0.000000 7 H 2.967252 0.000000 8 H 2.065452 2.797482 0.000000 9 H 1.744975 1.823214 1.794621 0.000000 10 H 1.079769 3.676351 1.922840 2.491215 0.000000 11 H 1.080121 3.315376 3.098606 2.454913 1.848754 12 H 3.207531 1.806686 2.674856 2.829078 3.454617 13 H 3.915477 2.398740 2.903702 2.210705 4.446164 14 H 4.509515 3.618152 2.764989 3.181628 4.626410 15 H 2.702311 4.351771 1.828384 2.783906 2.313601 16 H 3.374544 4.605769 2.977385 2.888267 3.506324 11 12 13 14 15 11 H 0.000000 12 H 3.609085 0.000000 13 H 4.654589 3.595476 0.000000 14 H 5.475000 4.067237 1.806603 0.000000 15 H 3.726803 4.491782 3.765384 3.320595 0.000000 16 H 4.225471 5.379234 3.421475 3.415112 1.806014 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 1.122807 -1.334067 -0.035426 2 6 0 1.035302 -0.070970 0.560297 3 6 0 1.446300 1.040997 -0.192030 4 6 0 -1.077969 1.345112 0.159662 5 6 0 -1.109845 0.138105 -0.594333 6 6 0 -1.445598 -1.079110 0.057917 7 1 0 1.265200 -1.402802 -1.104573 8 1 0 0.049148 0.002314 0.986544 9 1 0 -0.135489 -0.282998 -0.775605 10 1 0 -1.629727 -0.926787 1.110911 11 1 0 -1.939552 -1.910275 -0.423576 12 1 0 1.537375 -2.168415 0.509079 13 1 0 1.626236 0.963906 -1.253906 14 1 0 1.959113 1.870013 0.273174 15 1 0 -1.174279 1.338140 1.235105 16 1 0 -1.384004 2.276502 -0.293678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107034 3.5136185 2.2914482 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 228.0497928586 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) = -231.253344062 A.U. after 18 cycles Convg = 0.6989D-08 -V/T = 2.0000 ********************************************************************** 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 -- -11.19377 -11.19280 -11.18972 -11.18146 -11.17851 Alpha occ. eigenvalues -- -11.14894 -1.13729 -1.04714 -0.93242 -0.89473 Alpha occ. eigenvalues -- -0.78188 -0.77049 -0.65645 -0.61545 -0.60980 Alpha occ. eigenvalues -- -0.60150 -0.57417 -0.55180 -0.52923 -0.47908 Alpha occ. eigenvalues -- -0.34361 -0.28520 -0.25698 Alpha virt. eigenvalues -- 0.06924 0.07761 0.15085 0.27994 0.29678 Alpha virt. eigenvalues -- 0.32545 0.33502 0.35174 0.35343 0.36603 Alpha virt. eigenvalues -- 0.37134 0.43757 0.47789 0.50789 0.52386 Alpha virt. eigenvalues -- 0.57124 0.61369 0.86740 0.93733 0.95317 Alpha virt. eigenvalues -- 0.96456 0.99909 1.01212 1.03719 1.05140 Alpha virt. eigenvalues -- 1.06936 1.07694 1.11216 1.11336 1.12555 Alpha virt. eigenvalues -- 1.17767 1.23138 1.26162 1.30692 1.30886 Alpha virt. eigenvalues -- 1.32395 1.33284 1.34608 1.36390 1.36817 Alpha virt. eigenvalues -- 1.40224 1.42359 1.48813 1.62228 1.65353 Alpha virt. eigenvalues -- 1.70574 1.82410 2.00440 2.11298 2.22128 Alpha virt. eigenvalues -- 2.69993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.508880 0.399908 -0.125838 0.000620 -0.053466 0.083874 2 C 0.399908 5.628627 0.438096 -0.038021 -0.195398 -0.027427 3 C -0.125838 0.438096 5.358772 0.071121 -0.037172 0.000389 4 C 0.000620 -0.038021 0.071121 5.427055 0.444121 -0.112941 5 C -0.053466 -0.195398 -0.037172 0.444121 5.735426 0.364515 6 C 0.083874 -0.027427 0.000389 -0.112941 0.364515 5.540324 7 H 0.371096 -0.069749 0.000378 0.000513 0.004349 -0.003854 8 H -0.096095 0.334272 -0.076053 -0.009425 0.016935 -0.001036 9 H -0.013700 -0.010619 -0.009828 -0.091106 0.300015 -0.177283 10 H -0.003330 0.001608 0.000292 -0.001610 -0.089133 0.349715 11 H 0.001509 0.000179 -0.000052 0.002327 -0.034238 0.388309 12 H 0.389559 -0.040051 0.002890 -0.000062 0.000083 0.001609 13 H -0.000216 -0.055928 0.371855 -0.002292 0.002766 0.000083 14 H 0.003355 -0.042691 0.382301 0.002037 0.000059 -0.000095 15 H 0.000286 -0.000063 -0.001816 0.356885 -0.065113 -0.004146 16 H -0.000062 0.000492 0.000914 0.388022 -0.039994 0.003207 7 8 9 10 11 12 1 C 0.371096 -0.096095 -0.013700 -0.003330 0.001509 0.389559 2 C -0.069749 0.334272 -0.010619 0.001608 0.000179 -0.040051 3 C 0.000378 -0.076053 -0.009828 0.000292 -0.000052 0.002890 4 C 0.000513 -0.009425 -0.091106 -0.001610 0.002327 -0.000062 5 C 0.004349 0.016935 0.300015 -0.089133 -0.034238 0.000083 6 C -0.003854 -0.001036 -0.177283 0.349715 0.388309 0.001609 7 H 0.507390 0.007869 -0.012589 -0.000022 0.000104 -0.025954 8 H 0.007869 0.581135 -0.011259 -0.004845 0.000754 -0.002701 9 H -0.012589 -0.011259 0.716133 0.019798 -0.004786 0.002259 10 H -0.000022 -0.004845 0.019798 0.551373 -0.024672 0.000088 11 H 0.000104 0.000754 -0.004786 -0.024672 0.415793 -0.000097 12 H -0.025954 -0.002701 0.002259 0.000088 -0.000097 0.425815 13 H 0.005547 0.005660 -0.002181 -0.000007 0.000005 -0.000065 14 H -0.000056 -0.002406 0.000908 0.000012 0.000000 -0.000068 15 H -0.000028 -0.007287 0.010527 0.010462 -0.000118 0.000011 16 H 0.000011 0.001409 -0.002434 -0.000221 -0.000030 0.000000 13 14 15 16 1 C -0.000216 0.003355 0.000286 -0.000062 2 C -0.055928 -0.042691 -0.000063 0.000492 3 C 0.371855 0.382301 -0.001816 0.000914 4 C -0.002292 0.002037 0.356885 0.388022 5 C 0.002766 0.000059 -0.065113 -0.039994 6 C 0.000083 -0.000095 -0.004146 0.003207 7 H 0.005547 -0.000056 -0.000028 0.000011 8 H 0.005660 -0.002406 -0.007287 0.001409 9 H -0.002181 0.000908 0.010527 -0.002434 10 H -0.000007 0.000012 0.010462 -0.000221 11 H 0.000005 0.000000 -0.000118 -0.000030 12 H -0.000065 -0.000068 0.000011 0.000000 13 H 0.479921 -0.026887 -0.000009 0.000143 14 H -0.026887 0.443902 0.000243 -0.000188 15 H -0.000009 0.000243 0.529731 -0.029964 16 H 0.000143 -0.000188 -0.029964 0.434570 Mulliken atomic charges: 1 1 C -0.466381 2 C -0.323236 3 C -0.376248 4 C -0.437243 5 C -0.353756 6 C -0.405243 7 H 0.214995 8 H 0.263072 9 H 0.286145 10 H 0.190493 11 H 0.255013 12 H 0.246686 13 H 0.221603 14 H 0.239574 15 H 0.200399 16 H 0.244127 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004700 2 C -0.060164 3 C 0.084929 4 C 0.007282 5 C -0.067611 6 C 0.040264 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 600.8165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5558 Y= -0.0817 Z= 0.5163 Tot= 0.7630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9016 YY= -36.3790 ZZ= -41.1774 XY= 1.0592 XZ= -2.8334 YZ= 0.7326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4156 YY= 3.1070 ZZ= -1.6914 XY= 1.0592 XZ= -2.8334 YZ= 0.7326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8689 YYY= 1.0753 ZZZ= 1.3258 XYY= 0.0353 XXY= -0.6326 XXZ= 0.2869 XZZ= 2.0444 YZZ= -0.2155 YYZ= -0.5896 XYZ= -1.8331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.3543 YYYY= -306.4852 ZZZZ= -103.1630 XXXY= 14.7284 XXXZ= -4.6697 YYYX= -3.5956 YYYZ= -0.0928 ZZZX= -11.6857 ZZZY= 1.6369 XXYY= -97.4103 XXZZ= -88.8065 YYZZ= -68.4488 XXYZ= 1.4723 YYXZ= 6.2063 ZZXY= 0.5155 N-N= 2.280497928586D+02 E-N=-9.935552138956D+02 KE= 2.312537780399D+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 0.006150762 -0.016238206 0.000845894 2 6 0.054727477 -0.035096828 -0.000989600 3 6 -0.026004731 0.001155306 -0.002535857 4 6 0.024187447 0.014674139 -0.008085079 5 6 -0.050052931 0.025606296 -0.029115756 6 6 -0.029534919 0.028892193 0.037405470 7 1 0.004056016 -0.019152158 0.003180541 8 1 -0.063141001 -0.071772489 0.010628618 9 1 0.097813974 0.050630626 0.021432203 10 1 -0.009681973 0.016390583 -0.018793090 11 1 0.010914708 -0.027006383 -0.001914655 12 1 -0.015120567 0.026729615 -0.011236311 13 1 -0.000159465 -0.012770271 -0.007693672 14 1 -0.010681959 0.023918588 0.005588986 15 1 -0.005289663 0.016688618 -0.003172328 16 1 0.011816825 -0.022649630 0.004454637 ------------------------------------------------------------------- Cartesian Forces: Max 0.097813974 RMS 0.028865860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050999364 RMS 0.019099261 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 --- 0.00873 0.01430 0.02419 0.03057 0.03213 Eigenvalues --- 0.04196 0.04531 0.04568 0.04602 0.04662 Eigenvalues --- 0.04882 0.05021 0.05302 0.05580 0.07079 Eigenvalues --- 0.07486 0.07522 0.07805 0.08185 0.08507 Eigenvalues --- 0.09497 0.09991 0.10606 0.10890 0.12028 Eigenvalues --- 0.13664 0.16845 0.23228 0.35901 0.35979 Eigenvalues --- 0.35980 0.35980 0.36022 0.36022 0.36022 Eigenvalues --- 0.36101 0.36380 0.36380 0.39072 0.39458 Eigenvalues --- 0.43914 0.445391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D12 D26 D14 D27 1 0.24482 0.24135 0.24119 0.23245 0.22971 D15 D29 D10 D30 D8 1 0.22898 0.22542 0.22001 0.21394 0.20985 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03075 0.03075 -0.11659 0.04531 2 R2 -0.39294 -0.39294 -0.01310 0.01430 3 R3 0.00245 0.00245 -0.01760 0.02419 4 R4 0.00231 0.00231 0.04513 0.03057 5 R5 -0.04797 -0.04797 0.02098 0.03213 6 R6 0.00000 0.00000 0.00202 0.04196 7 R7 0.39370 0.39370 0.01103 0.00873 8 R8 -0.00205 -0.00205 0.01728 0.04568 9 R9 -0.00271 -0.00271 -0.00329 0.04602 10 R10 -0.03331 -0.03331 -0.00235 0.04662 11 R11 -0.00205 -0.00205 -0.00089 0.04882 12 R12 -0.00271 -0.00271 -0.00259 0.05021 13 R13 0.04877 0.04877 -0.01258 0.05302 14 R14 0.00000 0.00000 0.00343 0.05580 15 R15 0.00205 0.00205 0.00006 0.07079 16 R16 0.00271 0.00271 0.00074 0.07486 17 A1 0.04286 0.04286 0.00363 0.07522 18 A2 -0.00750 -0.00750 -0.00018 0.07805 19 A3 -0.01901 -0.01901 0.00402 0.08185 20 A4 -0.00054 -0.00054 0.00107 0.08507 21 A5 0.04567 0.04567 -0.01649 0.09497 22 A6 -0.01872 -0.01872 -0.00912 0.09991 23 A7 -0.00173 -0.00173 -0.00500 0.10606 24 A8 -0.04042 -0.04042 0.00387 0.10890 25 A9 -0.02379 -0.02379 -0.00135 0.12028 26 A10 -0.15644 -0.15644 0.00691 0.13664 27 A11 0.02053 0.02053 -0.00155 0.16845 28 A12 0.03349 0.03349 0.01722 0.23228 29 A13 0.08813 0.08813 0.00078 0.35901 30 A14 -0.05814 -0.05814 -0.00038 0.35979 31 A15 -0.00136 -0.00136 -0.00219 0.35980 32 A16 -0.10869 -0.10869 -0.00405 0.35980 33 A17 0.06597 0.06597 -0.00181 0.36022 34 A18 -0.06939 -0.06939 0.00261 0.36022 35 A19 0.01421 0.01421 0.00141 0.36022 36 A20 0.03283 0.03283 -0.00113 0.36101 37 A21 0.00376 0.00376 -0.00361 0.36380 38 A22 0.00197 0.00197 -0.00793 0.36380 39 A23 -0.02965 -0.02965 -0.00588 0.39072 40 A24 -0.07980 -0.07980 0.00988 0.39458 41 A25 0.00053 0.00053 -0.00293 0.43914 42 A26 0.08178 0.08178 0.00484 0.44539 43 A27 -0.07354 -0.07354 0.000001000.00000 44 A28 -0.14114 -0.14114 0.000001000.00000 45 A29 0.06648 0.06648 0.000001000.00000 46 A30 0.06086 0.06086 0.000001000.00000 47 D1 -0.17242 -0.17242 0.000001000.00000 48 D2 -0.24724 -0.24724 0.000001000.00000 49 D3 -0.14897 -0.14897 0.000001000.00000 50 D4 -0.22378 -0.22378 0.000001000.00000 51 D5 -0.24837 -0.24837 0.000001000.00000 52 D6 -0.32319 -0.32319 0.000001000.00000 53 D7 -0.07336 -0.07336 0.000001000.00000 54 D8 0.07989 0.07989 0.000001000.00000 55 D9 -0.00555 -0.00555 0.000001000.00000 56 D10 -0.07042 -0.07042 0.000001000.00000 57 D11 0.08283 0.08283 0.000001000.00000 58 D12 -0.00262 -0.00262 0.000001000.00000 59 D13 -0.07083 -0.07083 0.000001000.00000 60 D14 0.08242 0.08242 0.000001000.00000 61 D15 -0.00302 -0.00302 0.000001000.00000 62 D16 0.06485 0.06485 0.000001000.00000 63 D17 0.05206 0.05206 0.000001000.00000 64 D18 -0.09554 -0.09554 0.000001000.00000 65 D19 0.15220 0.15220 0.000001000.00000 66 D20 0.13941 0.13941 0.000001000.00000 67 D21 -0.00818 -0.00818 0.000001000.00000 68 D22 0.01804 0.01804 0.000001000.00000 69 D23 0.01064 0.01064 0.000001000.00000 70 D24 0.01761 0.01761 0.000001000.00000 71 D25 -0.00649 -0.00649 0.000001000.00000 72 D26 -0.01389 -0.01389 0.000001000.00000 73 D27 -0.00691 -0.00691 0.000001000.00000 74 D28 0.01059 0.01059 0.000001000.00000 75 D29 0.00319 0.00319 0.000001000.00000 76 D30 0.01017 0.01017 0.000001000.00000 77 D31 0.05269 0.05269 0.000001000.00000 78 D32 0.17255 0.17255 0.000001000.00000 79 D33 0.04036 0.04036 0.000001000.00000 80 D34 0.16022 0.16022 0.000001000.00000 81 D35 -0.08802 -0.08802 0.000001000.00000 82 D36 0.03184 0.03184 0.000001000.00000 83 D37 -0.11700 -0.11700 0.000001000.00000 84 D38 -0.01392 -0.01392 0.000001000.00000 85 D39 -0.03216 -0.03216 0.000001000.00000 86 D40 -0.19907 -0.19907 0.000001000.00000 87 D41 -0.09599 -0.09599 0.000001000.00000 88 D42 -0.11423 -0.11423 0.000001000.00000 RFO step: Lambda0=1.414273126D-01 Lambda=-4.96855737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.04050136 RMS(Int)= 0.00484136 Iteration 2 RMS(Cart)= 0.00696526 RMS(Int)= 0.00039851 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00039847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64424 0.00949 0.00000 0.01370 0.01380 2.65804 R2 4.88062 0.04966 0.00000 -0.11953 -0.11941 4.76121 R3 2.04237 0.00121 0.00000 0.00128 0.00128 2.04365 R4 2.03923 -0.00257 0.00000 0.00001 0.00001 2.03924 R5 2.65329 -0.00807 0.00000 -0.01972 -0.01939 2.63390 R6 2.03491 -0.01586 0.00000 -0.00511 -0.00511 2.02980 R7 4.85042 0.02799 0.00000 0.24661 0.24648 5.09690 R8 2.04047 -0.00131 0.00000 -0.00117 -0.00117 2.03930 R9 2.04113 -0.00362 0.00000 -0.00216 -0.00216 2.03897 R10 2.69005 -0.00313 0.00000 -0.01331 -0.01337 2.67668 R11 2.04047 0.00210 0.00000 -0.00006 -0.00006 2.04040 R12 2.04113 -0.00398 0.00000 -0.00228 -0.00228 2.03885 R13 2.68566 0.00742 0.00000 0.02002 0.01971 2.70537 R14 2.03491 -0.00723 0.00000 -0.00233 -0.00233 2.03258 R15 2.04047 0.00625 0.00000 0.00278 0.00278 2.04325 R16 2.04113 -0.00747 0.00000 -0.00145 -0.00145 2.03968 A1 1.40333 0.00915 0.00000 0.03470 0.03521 1.43853 A2 2.07923 0.00467 0.00000 0.00230 0.00235 2.08157 A3 2.10266 -0.00635 0.00000 -0.01569 -0.01676 2.08590 A4 1.74472 -0.01243 0.00000 -0.01247 -0.01257 1.73215 A5 2.02654 0.00037 0.00000 0.02001 0.02003 2.04657 A6 1.98162 0.00345 0.00000 -0.00768 -0.00771 1.97391 A7 2.05835 0.01896 0.00000 0.00349 0.00452 2.06287 A8 1.86212 -0.00131 0.00000 -0.01138 -0.01173 1.85039 A9 2.01117 -0.00645 0.00000 -0.01192 -0.01231 1.99886 A10 1.30004 0.02287 0.00000 -0.04794 -0.04781 1.25223 A11 2.11669 -0.00162 0.00000 0.00731 0.00741 2.12410 A12 2.11303 -0.00715 0.00000 0.01131 0.00943 2.12246 A13 1.88293 -0.02584 0.00000 0.01703 0.01722 1.90015 A14 1.89333 0.00397 0.00000 -0.02717 -0.02692 1.86641 A15 1.98148 0.00775 0.00000 0.00527 0.00497 1.98645 A16 1.41920 0.01759 0.00000 -0.02880 -0.02886 1.39034 A17 1.79612 -0.02153 0.00000 0.00894 0.00884 1.80496 A18 1.90002 0.00538 0.00000 -0.02976 -0.02929 1.87073 A19 2.11774 0.00184 0.00000 0.00728 0.00738 2.12512 A20 2.09728 -0.00726 0.00000 0.01023 0.00895 2.10623 A21 1.98049 0.00454 0.00000 0.00486 0.00457 1.98506 A22 2.08107 -0.02403 0.00000 -0.01300 -0.01204 2.06902 A23 1.98284 0.01232 0.00000 0.00349 0.00348 1.98632 A24 1.52687 0.02117 0.00000 -0.01252 -0.01302 1.51385 A25 1.40303 0.01604 0.00000 0.01910 0.01879 1.42183 A26 1.79133 -0.01216 0.00000 0.02639 0.02736 1.81869 A27 1.94197 -0.00225 0.00000 -0.03614 -0.03614 1.90583 A28 1.94661 0.01827 0.00000 -0.04305 -0.04311 1.90350 A29 2.16823 -0.01525 0.00000 0.01387 0.01405 2.18227 A30 2.05476 -0.00230 0.00000 0.02232 0.02234 2.07711 D1 -1.93509 0.03055 0.00000 -0.04624 -0.04665 -1.98174 D2 0.36015 0.03655 0.00000 -0.07131 -0.07147 0.28868 D3 -0.25738 0.02070 0.00000 -0.04202 -0.04210 -0.29948 D4 2.03786 0.02670 0.00000 -0.06708 -0.06692 1.97094 D5 2.34556 0.02544 0.00000 -0.08797 -0.08802 2.25754 D6 -1.64238 0.03145 0.00000 -0.11303 -0.11284 -1.75522 D7 0.91762 0.01883 0.00000 -0.00474 -0.00449 0.91314 D8 -1.00384 -0.00401 0.00000 0.03880 0.03867 -0.96517 D9 3.06637 0.00802 0.00000 0.01506 0.01489 3.08126 D10 -1.14425 0.01186 0.00000 -0.01208 -0.01179 -1.15604 D11 -3.06571 -0.01098 0.00000 0.03146 0.03137 -3.03434 D12 1.00450 0.00104 0.00000 0.00772 0.00759 1.01208 D13 3.00044 0.01605 0.00000 -0.00441 -0.00383 2.99660 D14 1.07897 -0.00680 0.00000 0.03912 0.03933 1.11829 D15 -1.13401 0.00523 0.00000 0.01539 0.01554 -1.11846 D16 1.99719 -0.03616 0.00000 -0.01647 -0.01596 1.98123 D17 0.22066 -0.01878 0.00000 -0.00846 -0.00812 0.21254 D18 -2.49666 -0.01771 0.00000 -0.07679 -0.07661 -2.57327 D19 -0.22874 -0.04652 0.00000 0.00952 0.00965 -0.21909 D20 -2.00527 -0.02914 0.00000 0.01753 0.01749 -1.98778 D21 1.56060 -0.02807 0.00000 -0.05079 -0.05100 1.50960 D22 -1.09695 -0.00972 0.00000 -0.00003 -0.00001 -1.09696 D23 1.00293 -0.00381 0.00000 0.00199 0.00209 1.00502 D24 3.10910 -0.00751 0.00000 -0.00158 -0.00168 3.10742 D25 0.97063 -0.00285 0.00000 -0.00506 -0.00518 0.96545 D26 3.07051 0.00307 0.00000 -0.00304 -0.00309 3.06742 D27 -1.10651 -0.00064 0.00000 -0.00662 -0.00686 -1.11337 D28 3.12398 -0.00685 0.00000 -0.00469 -0.00518 3.11881 D29 -1.05933 -0.00094 0.00000 -0.00267 -0.00308 -1.06241 D30 1.04684 -0.00465 0.00000 -0.00625 -0.00685 1.03999 D31 1.88611 -0.02929 0.00000 -0.01602 -0.01634 1.86977 D32 0.12444 -0.05100 0.00000 0.00483 0.00451 0.12895 D33 0.14286 -0.01438 0.00000 -0.00910 -0.00909 0.13376 D34 -1.61881 -0.03608 0.00000 0.01174 0.01176 -1.60705 D35 -2.53258 -0.01332 0.00000 -0.06643 -0.06666 -2.59925 D36 1.98893 -0.03503 0.00000 -0.04558 -0.04581 1.94312 D37 -1.76037 0.01977 0.00000 -0.02800 -0.02821 -1.78859 D38 -0.01703 0.01070 0.00000 0.01202 0.01147 -0.00556 D39 2.61601 0.01277 0.00000 0.00233 0.00222 2.61823 D40 0.26023 0.04153 0.00000 -0.03432 -0.03434 0.22589 D41 2.00357 0.03246 0.00000 0.00570 0.00535 2.00892 D42 -1.64657 0.03454 0.00000 -0.00400 -0.00390 -1.65047 Item Value Threshold Converged? Maximum Force 0.050999 0.000450 NO RMS Force 0.019099 0.000300 NO Maximum Displacement 0.177063 0.001800 NO RMS Displacement 0.044732 0.001200 NO Predicted change in Energy= 1.448115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102184 0.147941 -1.305985 2 6 0 -1.756435 0.159298 -0.060886 3 6 0 -0.981730 0.036216 1.091223 4 6 0 -2.069069 2.504339 1.064080 5 6 0 -1.267780 2.566713 -0.102255 6 6 0 -1.914292 2.531876 -1.379102 7 1 0 -0.036235 0.326252 -1.344734 8 1 0 -2.403291 1.016709 -0.073741 9 1 0 -0.819830 1.626793 -0.372060 10 1 0 -2.982557 2.452857 -1.231986 11 1 0 -1.542921 3.005990 -2.274818 12 1 0 -1.448779 -0.516329 -2.082588 13 1 0 0.093169 0.128044 1.064300 14 1 0 -1.354504 -0.461818 1.972807 15 1 0 -3.130065 2.310157 1.014984 16 1 0 -1.759649 2.998992 1.971623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406572 0.000000 3 C 2.402831 1.393797 0.000000 4 C 3.479179 2.619639 2.697161 0.000000 5 C 2.706815 2.456857 2.812407 1.416437 0.000000 6 C 2.519526 2.718776 3.633249 2.448235 1.431618 7 H 1.081454 2.152958 2.629062 3.831301 2.842556 8 H 1.991497 1.074123 2.083109 1.902469 1.921643 9 H 1.771705 1.768502 2.167335 2.095993 1.075595 10 H 2.975553 2.852239 3.903942 2.471645 2.056628 11 H 3.049808 3.612581 4.523795 3.417122 2.233539 12 H 1.079118 2.153695 3.255229 4.405759 3.668737 13 H 2.654715 2.165192 1.079151 3.212795 3.026572 14 H 3.344540 2.164080 1.078976 3.183470 3.672248 15 H 3.764887 2.769576 3.129211 1.079736 2.186813 16 H 4.393570 3.492129 3.187209 1.078914 2.174803 6 7 8 9 10 6 C 0.000000 7 H 2.897077 0.000000 8 H 2.058839 2.774005 0.000000 9 H 1.741022 1.803197 1.722947 0.000000 10 H 1.081239 3.635378 1.933806 2.469665 0.000000 11 H 1.079355 3.211877 3.089047 2.458767 1.861721 12 H 3.162775 1.802679 2.701252 2.813264 3.448487 13 H 3.972219 2.420636 2.883951 2.267806 4.487514 14 H 4.528892 3.655813 2.733927 3.185369 4.627806 15 H 2.694237 4.367600 1.840253 2.779940 2.256324 16 H 3.386661 4.594771 2.920143 2.873854 3.472301 11 12 13 14 15 11 H 0.000000 12 H 3.528816 0.000000 13 H 4.702028 3.563106 0.000000 14 H 5.486667 4.056857 1.808061 0.000000 15 H 3.718334 4.517820 3.892722 3.428394 0.000000 16 H 4.251973 5.375011 3.535323 3.484444 1.807676 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 1.066490 -1.345125 -0.028616 2 6 0 1.040797 -0.066819 0.557659 3 6 0 1.532618 1.007041 -0.182346 4 6 0 -1.121613 1.354060 0.148278 5 6 0 -1.113824 0.152863 -0.602295 6 6 0 -1.436511 -1.072382 0.064171 7 1 0 1.192083 -1.433352 -1.099123 8 1 0 0.042469 0.068414 0.930209 9 1 0 -0.131597 -0.258979 -0.752366 10 1 0 -1.642325 -0.864584 1.105102 11 1 0 -1.904079 -1.926527 -0.401473 12 1 0 1.494173 -2.171868 0.517350 13 1 0 1.744483 0.919382 -1.236857 14 1 0 2.020589 1.844371 0.291948 15 1 0 -1.242685 1.353029 1.221204 16 1 0 -1.380849 2.292287 -0.317105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6350932 3.4454803 2.2632624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5953773290 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) = -231.248237328 A.U. after 15 cycles Convg = 0.7500D-08 -V/T = 1.9999 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 0.005763468 0.009541349 -0.022751705 2 6 0.056503526 -0.032781592 0.033213379 3 6 -0.023752499 -0.022380251 -0.018792883 4 6 0.021496381 0.037886667 -0.024001537 5 6 -0.050295885 0.021492997 -0.006539812 6 6 -0.028268534 0.001299794 0.020591740 7 1 0.003275446 -0.015423659 0.002060920 8 1 -0.068224736 -0.070285760 0.014468220 9 1 0.101560345 0.052287059 0.028128318 10 1 -0.009412127 0.012471787 -0.024673618 11 1 0.007651497 -0.018683292 0.002934969 12 1 -0.013385732 0.020058308 -0.007715885 13 1 0.000787092 -0.016474387 -0.008917486 14 1 -0.010083827 0.028482192 0.009030644 15 1 -0.006247619 0.021186977 -0.004930217 16 1 0.012633205 -0.028678188 0.007894951 ------------------------------------------------------------------- Cartesian Forces: Max 0.101560345 RMS 0.029886125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056428195 RMS 0.020110596 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 --- -0.03887 -0.03729 0.00945 0.01561 0.02517 Eigenvalues --- 0.03571 0.04142 0.04468 0.04587 0.04713 Eigenvalues --- 0.04880 0.05097 0.05361 0.05619 0.06903 Eigenvalues --- 0.07348 0.07610 0.07838 0.08163 0.08861 Eigenvalues --- 0.09478 0.09787 0.10496 0.10885 0.11963 Eigenvalues --- 0.13776 0.16884 0.23204 0.35595 0.35901 Eigenvalues --- 0.35980 0.35980 0.36001 0.36022 0.36022 Eigenvalues --- 0.36031 0.36101 0.36382 0.36560 0.39294 Eigenvalues --- 0.43768 0.441711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D5 D2 1 0.39565 -0.38664 -0.32027 -0.25682 -0.24715 D4 D40 D1 A10 D32 1 -0.22112 -0.18988 -0.18370 -0.16163 0.16124 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02982 0.02982 -0.09002 -0.03887 2 R2 -0.38664 -0.38664 0.07144 -0.03729 3 R3 0.00247 0.00247 0.00385 0.00945 4 R4 0.00225 0.00225 0.00180 0.01561 5 R5 -0.04586 -0.04586 -0.00505 0.02517 6 R6 -0.00034 -0.00034 0.01474 0.03571 7 R7 0.39565 0.39565 0.00943 0.04142 8 R8 -0.00207 -0.00207 0.00066 0.04468 9 R9 -0.00278 -0.00278 0.01012 0.04587 10 R10 -0.03152 -0.03152 0.01201 0.04713 11 R11 -0.00200 -0.00200 -0.00035 0.04880 12 R12 -0.00279 -0.00279 -0.00304 0.05097 13 R13 0.04829 0.04829 0.00639 0.05361 14 R14 -0.00016 -0.00016 -0.00986 0.05619 15 R15 0.00218 0.00218 0.00384 0.06903 16 R16 0.00254 0.00254 0.00438 0.07348 17 A1 0.04572 0.04572 0.00297 0.07610 18 A2 -0.00818 -0.00818 -0.00090 0.07838 19 A3 -0.02218 -0.02218 0.00304 0.08163 20 A4 0.00031 0.00031 0.00055 0.08861 21 A5 0.04342 0.04342 -0.01510 0.09478 22 A6 -0.01928 -0.01928 0.00333 0.09787 23 A7 0.00440 0.00440 -0.00444 0.10496 24 A8 -0.03793 -0.03793 0.00434 0.10885 25 A9 -0.02233 -0.02233 0.00027 0.11963 26 A10 -0.16163 -0.16163 0.00814 0.13776 27 A11 0.02073 0.02073 -0.00192 0.16884 28 A12 0.02650 0.02650 0.01631 0.23204 29 A13 0.09752 0.09752 -0.01678 0.35595 30 A14 -0.06114 -0.06114 0.00066 0.35901 31 A15 -0.00309 -0.00309 -0.00078 0.35980 32 A16 -0.11069 -0.11069 -0.00260 0.35980 33 A17 0.07488 0.07488 0.00125 0.36001 34 A18 -0.07483 -0.07483 -0.00042 0.36022 35 A19 0.01371 0.01371 0.00261 0.36022 36 A20 0.02789 0.02789 -0.00091 0.36031 37 A21 0.00255 0.00255 -0.00090 0.36101 38 A22 0.00650 0.00650 -0.00470 0.36382 39 A23 -0.02262 -0.02262 0.00119 0.36560 40 A24 -0.07083 -0.07083 0.00241 0.39294 41 A25 -0.00897 -0.00897 -0.00385 0.43768 42 A26 0.09361 0.09361 0.00374 0.44171 43 A27 -0.08277 -0.08277 0.000001000.00000 44 A28 -0.15051 -0.15051 0.000001000.00000 45 A29 0.07460 0.07460 0.000001000.00000 46 A30 0.06785 0.06785 0.000001000.00000 47 D1 -0.18370 -0.18370 0.000001000.00000 48 D2 -0.24715 -0.24715 0.000001000.00000 49 D3 -0.15766 -0.15766 0.000001000.00000 50 D4 -0.22112 -0.22112 0.000001000.00000 51 D5 -0.25682 -0.25682 0.000001000.00000 52 D6 -0.32027 -0.32027 0.000001000.00000 53 D7 -0.07854 -0.07854 0.000001000.00000 54 D8 0.08632 0.08632 0.000001000.00000 55 D9 -0.00689 -0.00689 0.000001000.00000 56 D10 -0.07539 -0.07539 0.000001000.00000 57 D11 0.08948 0.08948 0.000001000.00000 58 D12 -0.00373 -0.00373 0.000001000.00000 59 D13 -0.07411 -0.07411 0.000001000.00000 60 D14 0.09075 0.09075 0.000001000.00000 61 D15 -0.00245 -0.00245 0.000001000.00000 62 D16 0.07330 0.07330 0.000001000.00000 63 D17 0.05236 0.05236 0.000001000.00000 64 D18 -0.09842 -0.09842 0.000001000.00000 65 D19 0.14758 0.14758 0.000001000.00000 66 D20 0.12664 0.12664 0.000001000.00000 67 D21 -0.02413 -0.02413 0.000001000.00000 68 D22 0.02320 0.02320 0.000001000.00000 69 D23 0.01322 0.01322 0.000001000.00000 70 D24 0.01918 0.01918 0.000001000.00000 71 D25 -0.00729 -0.00729 0.000001000.00000 72 D26 -0.01727 -0.01727 0.000001000.00000 73 D27 -0.01131 -0.01131 0.000001000.00000 74 D28 0.00919 0.00919 0.000001000.00000 75 D29 -0.00079 -0.00079 0.000001000.00000 76 D30 0.00518 0.00518 0.000001000.00000 77 D31 0.06128 0.06128 0.000001000.00000 78 D32 0.16124 0.16124 0.000001000.00000 79 D33 0.04023 0.04023 0.000001000.00000 80 D34 0.14018 0.14018 0.000001000.00000 81 D35 -0.08955 -0.08955 0.000001000.00000 82 D36 0.01041 0.01041 0.000001000.00000 83 D37 -0.12428 -0.12428 0.000001000.00000 84 D38 -0.01593 -0.01593 0.000001000.00000 85 D39 -0.02164 -0.02164 0.000001000.00000 86 D40 -0.18988 -0.18988 0.000001000.00000 87 D41 -0.08153 -0.08153 0.000001000.00000 88 D42 -0.08724 -0.08724 0.000001000.00000 RFO step: Lambda0=7.265976466D-02 Lambda=-9.59778417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04202670 RMS(Int)= 0.00393752 Iteration 2 RMS(Cart)= 0.00571998 RMS(Int)= 0.00035723 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00035721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65804 0.03305 0.00000 0.04087 0.04104 2.69908 R2 4.76121 0.02857 0.00000 -0.13203 -0.13199 4.62923 R3 2.04365 0.00061 0.00000 0.00077 0.00077 2.04443 R4 2.03924 -0.00250 0.00000 -0.00026 -0.00026 2.03898 R5 2.63390 -0.02412 0.00000 -0.03837 -0.03813 2.59577 R6 2.02980 -0.01519 0.00000 -0.00666 -0.00666 2.02314 R7 5.09690 0.04547 0.00000 0.23764 0.23760 5.33449 R8 2.03930 -0.00040 0.00000 -0.00029 -0.00029 2.03901 R9 2.03897 -0.00228 0.00000 -0.00112 -0.00112 2.03785 R10 2.67668 -0.01607 0.00000 -0.02977 -0.02992 2.64676 R11 2.04040 0.00255 0.00000 0.00077 0.00077 2.04118 R12 2.03885 -0.00288 0.00000 -0.00158 -0.00158 2.03727 R13 2.70537 0.02590 0.00000 0.04203 0.04178 2.74715 R14 2.03258 -0.01045 0.00000 -0.00728 -0.00728 2.02530 R15 2.04325 0.00503 0.00000 0.00226 0.00226 2.04550 R16 2.03968 -0.00801 0.00000 -0.00318 -0.00318 2.03651 A1 1.43853 0.01362 0.00000 0.04205 0.04270 1.48123 A2 2.08157 0.00191 0.00000 -0.00312 -0.00297 2.07860 A3 2.08590 -0.00606 0.00000 -0.01556 -0.01673 2.06917 A4 1.73215 -0.01296 0.00000 -0.01602 -0.01616 1.71599 A5 2.04657 -0.00042 0.00000 0.01373 0.01374 2.06031 A6 1.97391 0.00405 0.00000 -0.00343 -0.00346 1.97045 A7 2.06287 0.01902 0.00000 0.00932 0.01040 2.07327 A8 1.85039 0.00039 0.00000 -0.00192 -0.00205 1.84834 A9 1.99886 -0.00568 0.00000 -0.00819 -0.00856 1.99030 A10 1.25223 0.01590 0.00000 -0.04677 -0.04656 1.20567 A11 2.12410 0.00169 0.00000 0.01434 0.01438 2.13847 A12 2.12246 -0.00761 0.00000 0.00053 -0.00079 2.12167 A13 1.90015 -0.02414 0.00000 0.01435 0.01479 1.91495 A14 1.86641 0.00621 0.00000 -0.01561 -0.01589 1.85052 A15 1.98645 0.00613 0.00000 0.00188 0.00168 1.98813 A16 1.39034 0.01568 0.00000 -0.02621 -0.02612 1.36422 A17 1.80496 -0.02132 0.00000 0.00842 0.00834 1.81330 A18 1.87073 0.00532 0.00000 -0.02313 -0.02296 1.84778 A19 2.12512 0.00385 0.00000 0.01129 0.01140 2.13652 A20 2.10623 -0.00799 0.00000 0.00218 0.00117 2.10740 A21 1.98506 0.00408 0.00000 0.00289 0.00273 1.98778 A22 2.06902 -0.02605 0.00000 -0.01821 -0.01710 2.05192 A23 1.98632 0.01431 0.00000 0.01249 0.01265 1.99897 A24 1.51385 0.02233 0.00000 0.00380 0.00346 1.51731 A25 1.42183 0.01848 0.00000 0.02407 0.02370 1.44553 A26 1.81869 -0.01329 0.00000 0.01438 0.01506 1.83374 A27 1.90583 0.00011 0.00000 -0.02382 -0.02387 1.88196 A28 1.90350 0.01879 0.00000 -0.02719 -0.02713 1.87637 A29 2.18227 -0.01609 0.00000 0.00489 0.00491 2.18719 A30 2.07711 -0.00400 0.00000 0.01432 0.01424 2.09135 D1 -1.98174 0.02424 0.00000 -0.03930 -0.03951 -2.02126 D2 0.28868 0.03235 0.00000 -0.04490 -0.04489 0.24379 D3 -0.29948 0.01670 0.00000 -0.03439 -0.03444 -0.33392 D4 1.97094 0.02481 0.00000 -0.03999 -0.03982 1.93112 D5 2.25754 0.01784 0.00000 -0.07688 -0.07689 2.18065 D6 -1.75522 0.02595 0.00000 -0.08248 -0.08227 -1.83749 D7 0.91314 0.01577 0.00000 -0.00906 -0.00870 0.90443 D8 -0.96517 -0.00872 0.00000 0.01493 0.01490 -0.95028 D9 3.08126 0.00460 0.00000 0.00249 0.00237 3.08363 D10 -1.15604 0.01148 0.00000 -0.01164 -0.01130 -1.16734 D11 -3.03434 -0.01301 0.00000 0.01235 0.01230 -3.02204 D12 1.01208 0.00031 0.00000 -0.00010 -0.00023 1.01186 D13 2.99660 0.01588 0.00000 -0.00310 -0.00246 2.99414 D14 1.11829 -0.00861 0.00000 0.02089 0.02114 1.13943 D15 -1.11846 0.00471 0.00000 0.00845 0.00861 -1.10985 D16 1.98123 -0.03966 0.00000 -0.02578 -0.02526 1.95597 D17 0.21254 -0.01943 0.00000 -0.01351 -0.01307 0.19947 D18 -2.57327 -0.02135 0.00000 -0.07130 -0.07086 -2.64413 D19 -0.21909 -0.05274 0.00000 -0.02369 -0.02358 -0.24267 D20 -1.98778 -0.03252 0.00000 -0.01141 -0.01139 -1.99916 D21 1.50960 -0.03444 0.00000 -0.06920 -0.06918 1.44042 D22 -1.09696 -0.01539 0.00000 -0.01436 -0.01447 -1.11143 D23 1.00502 -0.00724 0.00000 -0.00777 -0.00774 0.99728 D24 3.10742 -0.01078 0.00000 -0.01088 -0.01103 3.09638 D25 0.96545 -0.00560 0.00000 -0.01158 -0.01172 0.95373 D26 3.06742 0.00254 0.00000 -0.00499 -0.00499 3.06243 D27 -1.11337 -0.00100 0.00000 -0.00810 -0.00828 -1.12165 D28 3.11881 -0.00864 0.00000 -0.01036 -0.01079 3.10801 D29 -1.06241 -0.00049 0.00000 -0.00377 -0.00406 -1.06647 D30 1.03999 -0.00403 0.00000 -0.00688 -0.00736 1.03264 D31 1.86977 -0.03340 0.00000 -0.02392 -0.02422 1.84555 D32 0.12895 -0.05643 0.00000 -0.02670 -0.02704 0.10191 D33 0.13376 -0.01731 0.00000 -0.01726 -0.01725 0.11652 D34 -1.60705 -0.04034 0.00000 -0.02004 -0.02006 -1.62711 D35 -2.59925 -0.01801 0.00000 -0.06575 -0.06580 -2.66505 D36 1.94312 -0.04104 0.00000 -0.06853 -0.06862 1.87451 D37 -1.78859 0.01645 0.00000 -0.02219 -0.02241 -1.81100 D38 -0.00556 0.00679 0.00000 0.00295 0.00256 -0.00300 D39 2.61823 0.00463 0.00000 -0.00993 -0.00999 2.60824 D40 0.22589 0.04073 0.00000 -0.00913 -0.00926 0.21663 D41 2.00892 0.03107 0.00000 0.01601 0.01571 2.02463 D42 -1.65047 0.02891 0.00000 0.00312 0.00316 -1.64731 Item Value Threshold Converged? Maximum Force 0.056428 0.000450 NO RMS Force 0.020111 0.000300 NO Maximum Displacement 0.171037 0.001800 NO RMS Displacement 0.045712 0.001200 NO Predicted change in Energy=-2.486464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106688 0.192603 -1.314874 2 6 0 -1.743037 0.148508 -0.036932 3 6 0 -0.967514 -0.031905 1.082375 4 6 0 -2.090071 2.557852 1.040599 5 6 0 -1.270001 2.581870 -0.094568 6 6 0 -1.917227 2.502954 -1.393875 7 1 0 -0.045625 0.397089 -1.367422 8 1 0 -2.376004 1.010909 0.005494 9 1 0 -0.809707 1.643315 -0.330958 10 1 0 -2.983747 2.432965 -1.222700 11 1 0 -1.548384 2.951151 -2.301871 12 1 0 -1.441368 -0.488957 -2.081469 13 1 0 0.109007 0.037536 1.059653 14 1 0 -1.356064 -0.510584 1.967139 15 1 0 -3.153674 2.378624 0.982813 16 1 0 -1.776045 3.030101 1.957453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428292 0.000000 3 C 2.411758 1.373621 0.000000 4 C 3.479899 2.662037 2.822893 0.000000 5 C 2.687827 2.479583 2.882449 1.400605 0.000000 6 C 2.449681 2.723059 3.668690 2.441220 1.453729 7 H 1.081864 2.170990 2.652437 3.827169 2.809363 8 H 2.006031 1.070599 2.056935 1.883144 1.923843 9 H 1.777879 1.786617 2.197447 2.087314 1.071745 10 H 2.924220 2.857297 3.931177 2.436550 2.057129 11 H 2.962912 3.608689 4.548533 3.408843 2.255228 12 H 1.078983 2.162752 3.231617 4.410348 3.661574 13 H 2.672141 2.155198 1.078997 3.344891 3.115690 14 H 3.365749 2.144867 1.078384 3.288243 3.717702 15 H 3.774679 2.828991 3.255743 1.080145 2.179514 16 H 4.382642 3.504602 3.285630 1.078078 2.160505 6 7 8 9 10 6 C 0.000000 7 H 2.817492 0.000000 8 H 2.096404 2.773506 0.000000 9 H 1.759368 1.791970 1.722331 0.000000 10 H 1.082434 3.577470 1.974855 2.478951 0.000000 11 H 1.077674 3.107203 3.126247 2.478019 1.869062 12 H 3.106568 1.800844 2.734696 2.830171 3.413802 13 H 4.025384 2.458431 2.869492 2.314381 4.529055 14 H 4.548927 3.696000 2.683891 3.196722 4.635612 15 H 2.681959 4.371504 1.852178 2.785831 2.212716 16 H 3.395470 4.580600 2.871799 2.844962 3.453765 11 12 13 14 15 11 H 0.000000 12 H 3.448822 0.000000 13 H 4.747204 3.542246 0.000000 14 H 5.499549 4.049565 1.808425 0.000000 15 H 3.700525 4.532641 4.016427 3.542290 0.000000 16 H 4.266134 5.367371 3.648960 3.565519 1.808925 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 1.001916 -1.361406 -0.025245 2 6 0 1.055774 -0.056160 0.552205 3 6 0 1.617029 0.965844 -0.173975 4 6 0 -1.160418 1.360068 0.140827 5 6 0 -1.121296 0.179086 -0.611134 6 6 0 -1.427784 -1.065562 0.074609 7 1 0 1.102823 -1.466986 -1.097206 8 1 0 0.065543 0.150622 0.902727 9 1 0 -0.137564 -0.216363 -0.767749 10 1 0 -1.639585 -0.824223 1.108321 11 1 0 -1.884351 -1.930318 -0.378298 12 1 0 1.435559 -2.185068 0.520411 13 1 0 1.854675 0.870320 -1.222132 14 1 0 2.093312 1.805045 0.307489 15 1 0 -1.302660 1.360253 1.211565 16 1 0 -1.379085 2.305501 -0.328848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548305 3.3709394 2.2339395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9050511750 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) = -231.269985744 A.U. after 15 cycles Convg = 0.9519D-08 -V/T = 2.0001 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 -0.003849147 0.032666595 -0.029567041 2 6 0.057135445 -0.024731269 0.034910888 3 6 -0.017603361 -0.036010795 -0.018352847 4 6 0.019231401 0.050207648 -0.025040020 5 6 -0.053792618 0.012870883 -0.005157274 6 6 -0.020847877 -0.025342819 0.013045027 7 1 0.002282702 -0.011889470 0.000879073 8 1 -0.067716733 -0.065276117 0.015679374 9 1 0.100389912 0.051591127 0.034832322 10 1 -0.008055931 0.008541069 -0.027358701 11 1 0.005206775 -0.010481341 0.005383427 12 1 -0.010835723 0.013992682 -0.004433031 13 1 0.000917998 -0.018948852 -0.010042019 14 1 -0.008128493 0.030385941 0.011462407 15 1 -0.005873927 0.024411041 -0.006663019 16 1 0.011539577 -0.031986322 0.010421434 ------------------------------------------------------------------- Cartesian Forces: Max 0.100389912 RMS 0.030599647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058623193 RMS 0.019691191 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 --- -0.03249 -0.00615 0.00954 0.01578 0.02524 Eigenvalues --- 0.03857 0.04313 0.04353 0.04618 0.04831 Eigenvalues --- 0.05070 0.05179 0.05513 0.06640 0.06741 Eigenvalues --- 0.07156 0.07685 0.07927 0.08244 0.09206 Eigenvalues --- 0.09702 0.10097 0.10518 0.10960 0.12042 Eigenvalues --- 0.13789 0.16909 0.23158 0.35900 0.35965 Eigenvalues --- 0.35980 0.35984 0.36019 0.36022 0.36029 Eigenvalues --- 0.36101 0.36288 0.36424 0.36723 0.39357 Eigenvalues --- 0.44154 0.442351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D5 D2 1 0.39509 -0.38218 -0.31662 -0.26344 -0.24608 D4 D1 D40 A10 D3 1 -0.21767 -0.19290 -0.18114 -0.16574 -0.16449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03144 0.03144 -0.06388 -0.03249 2 R2 -0.38218 -0.38218 -0.06518 -0.00615 3 R3 0.00245 0.00245 -0.00264 0.00954 4 R4 0.00219 0.00219 0.00141 0.01578 5 R5 -0.04414 -0.04414 -0.00554 0.02524 6 R6 -0.00064 -0.00064 0.00200 0.03857 7 R7 0.39509 0.39509 0.00524 0.04313 8 R8 -0.00204 -0.00204 -0.00384 0.04353 9 R9 -0.00277 -0.00277 0.00464 0.04618 10 R10 -0.03130 -0.03130 -0.01243 0.04831 11 R11 -0.00192 -0.00192 0.01350 0.05070 12 R12 -0.00280 -0.00280 0.00526 0.05179 13 R13 0.04876 0.04876 0.00357 0.05513 14 R14 -0.00052 -0.00052 0.02768 0.06640 15 R15 0.00223 0.00223 0.00744 0.06741 16 R16 0.00234 0.00234 0.00359 0.07156 17 A1 0.05001 0.05001 0.01076 0.07685 18 A2 -0.00911 -0.00911 0.00056 0.07927 19 A3 -0.02592 -0.02592 0.00458 0.08244 20 A4 0.00060 0.00060 -0.00010 0.09206 21 A5 0.04073 0.04073 0.00145 0.09702 22 A6 -0.01929 -0.01929 -0.02552 0.10097 23 A7 0.01161 0.01161 0.00924 0.10518 24 A8 -0.03517 -0.03517 0.01003 0.10960 25 A9 -0.02079 -0.02079 -0.00134 0.12042 26 A10 -0.16574 -0.16574 0.00834 0.13789 27 A11 0.02124 0.02124 -0.00067 0.16909 28 A12 0.02008 0.02008 0.01576 0.23158 29 A13 0.10596 0.10596 -0.00124 0.35900 30 A14 -0.06405 -0.06405 -0.00455 0.35965 31 A15 -0.00470 -0.00470 -0.00001 0.35980 32 A16 -0.11271 -0.11271 -0.00298 0.35984 33 A17 0.08222 0.08222 -0.00048 0.36019 34 A18 -0.07867 -0.07867 -0.00039 0.36022 35 A19 0.01380 0.01380 0.00034 0.36029 36 A20 0.02305 0.02305 -0.00125 0.36101 37 A21 0.00152 0.00152 -0.01241 0.36288 38 A22 0.01131 0.01131 -0.00966 0.36424 39 A23 -0.01608 -0.01608 -0.01673 0.36723 40 A24 -0.06328 -0.06328 0.00233 0.39357 41 A25 -0.01688 -0.01688 0.00587 0.44154 42 A26 0.10260 0.10260 -0.00673 0.44235 43 A27 -0.08985 -0.08985 0.000001000.00000 44 A28 -0.15729 -0.15729 0.000001000.00000 45 A29 0.08046 0.08046 0.000001000.00000 46 A30 0.07349 0.07349 0.000001000.00000 47 D1 -0.19290 -0.19290 0.000001000.00000 48 D2 -0.24608 -0.24608 0.000001000.00000 49 D3 -0.16449 -0.16449 0.000001000.00000 50 D4 -0.21767 -0.21767 0.000001000.00000 51 D5 -0.26344 -0.26344 0.000001000.00000 52 D6 -0.31662 -0.31662 0.000001000.00000 53 D7 -0.08232 -0.08232 0.000001000.00000 54 D8 0.09029 0.09029 0.000001000.00000 55 D9 -0.00909 -0.00909 0.000001000.00000 56 D10 -0.07898 -0.07898 0.000001000.00000 57 D11 0.09363 0.09363 0.000001000.00000 58 D12 -0.00574 -0.00574 0.000001000.00000 59 D13 -0.07585 -0.07585 0.000001000.00000 60 D14 0.09676 0.09676 0.000001000.00000 61 D15 -0.00261 -0.00261 0.000001000.00000 62 D16 0.08051 0.08051 0.000001000.00000 63 D17 0.05300 0.05300 0.000001000.00000 64 D18 -0.09897 -0.09897 0.000001000.00000 65 D19 0.14254 0.14254 0.000001000.00000 66 D20 0.11503 0.11503 0.000001000.00000 67 D21 -0.03694 -0.03694 0.000001000.00000 68 D22 0.02713 0.02713 0.000001000.00000 69 D23 0.01510 0.01510 0.000001000.00000 70 D24 0.02018 0.02018 0.000001000.00000 71 D25 -0.00860 -0.00860 0.000001000.00000 72 D26 -0.02064 -0.02064 0.000001000.00000 73 D27 -0.01556 -0.01556 0.000001000.00000 74 D28 0.00760 0.00760 0.000001000.00000 75 D29 -0.00444 -0.00444 0.000001000.00000 76 D30 0.00064 0.00064 0.000001000.00000 77 D31 0.06704 0.06704 0.000001000.00000 78 D32 0.15010 0.15010 0.000001000.00000 79 D33 0.03945 0.03945 0.000001000.00000 80 D34 0.12252 0.12252 0.000001000.00000 81 D35 -0.09052 -0.09052 0.000001000.00000 82 D36 -0.00745 -0.00745 0.000001000.00000 83 D37 -0.12981 -0.12981 0.000001000.00000 84 D38 -0.01868 -0.01868 0.000001000.00000 85 D39 -0.01423 -0.01423 0.000001000.00000 86 D40 -0.18114 -0.18114 0.000001000.00000 87 D41 -0.07000 -0.07000 0.000001000.00000 88 D42 -0.06555 -0.06555 0.000001000.00000 RFO step: Lambda0=4.966291180D-02 Lambda=-7.74394551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.04710817 RMS(Int)= 0.00095410 Iteration 2 RMS(Cart)= 0.00110595 RMS(Int)= 0.00034108 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00034108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69908 0.03756 0.00000 0.03579 0.03596 2.73504 R2 4.62923 0.00394 0.00000 -0.19028 -0.19028 4.43895 R3 2.04443 -0.00005 0.00000 0.00003 0.00003 2.04446 R4 2.03898 -0.00233 0.00000 -0.00025 -0.00025 2.03873 R5 2.59577 -0.02240 0.00000 -0.02661 -0.02644 2.56933 R6 2.02314 -0.01192 0.00000 -0.00267 -0.00267 2.02047 R7 5.33449 0.05246 0.00000 0.19979 0.19978 5.53427 R8 2.03901 -0.00009 0.00000 -0.00036 -0.00036 2.03865 R9 2.03785 -0.00115 0.00000 -0.00019 -0.00019 2.03766 R10 2.64676 -0.01882 0.00000 -0.02613 -0.02628 2.62048 R11 2.04118 0.00209 0.00000 -0.00009 -0.00009 2.04109 R12 2.03727 -0.00179 0.00000 -0.00059 -0.00059 2.03668 R13 2.74715 0.03322 0.00000 0.04237 0.04218 2.78933 R14 2.02530 -0.00975 0.00000 -0.00471 -0.00471 2.02059 R15 2.04550 0.00306 0.00000 0.00003 0.00003 2.04554 R16 2.03651 -0.00711 0.00000 -0.00192 -0.00192 2.03459 A1 1.48123 0.01498 0.00000 0.04100 0.04157 1.52280 A2 2.07860 0.00044 0.00000 -0.00502 -0.00490 2.07370 A3 2.06917 -0.00587 0.00000 -0.01491 -0.01592 2.05325 A4 1.71599 -0.01237 0.00000 -0.01167 -0.01181 1.70418 A5 2.06031 -0.00019 0.00000 0.00829 0.00833 2.06864 A6 1.97045 0.00390 0.00000 -0.00271 -0.00277 1.96768 A7 2.07327 0.01894 0.00000 0.01509 0.01609 2.08937 A8 1.84834 0.00171 0.00000 0.00498 0.00477 1.85312 A9 1.99030 -0.00528 0.00000 -0.00086 -0.00145 1.98885 A10 1.20567 0.01029 0.00000 -0.04359 -0.04342 1.16225 A11 2.13847 0.00228 0.00000 0.01072 0.01102 2.14950 A12 2.12167 -0.00620 0.00000 0.00131 0.00020 2.12187 A13 1.91495 -0.01966 0.00000 0.02065 0.02100 1.93595 A14 1.85052 0.00578 0.00000 -0.01363 -0.01386 1.83666 A15 1.98813 0.00463 0.00000 -0.00119 -0.00129 1.98684 A16 1.36422 0.01268 0.00000 -0.02849 -0.02831 1.33591 A17 1.81330 -0.01930 0.00000 0.01297 0.01283 1.82614 A18 1.84778 0.00519 0.00000 -0.01731 -0.01711 1.83067 A19 2.13652 0.00336 0.00000 0.00545 0.00569 2.14221 A20 2.10740 -0.00630 0.00000 0.00552 0.00464 2.11204 A21 1.98778 0.00330 0.00000 0.00063 0.00057 1.98835 A22 2.05192 -0.02437 0.00000 -0.01069 -0.00946 2.04247 A23 1.99897 0.01377 0.00000 0.01447 0.01461 2.01358 A24 1.51731 0.02428 0.00000 0.02437 0.02388 1.54119 A25 1.44553 0.01956 0.00000 0.02980 0.02940 1.47493 A26 1.83374 -0.01343 0.00000 0.00840 0.00891 1.84266 A27 1.88196 0.00170 0.00000 -0.01631 -0.01633 1.86563 A28 1.87637 0.01835 0.00000 -0.01683 -0.01672 1.85965 A29 2.18719 -0.01636 0.00000 -0.00126 -0.00139 2.18580 A30 2.09135 -0.00488 0.00000 0.00711 0.00698 2.09833 D1 -2.02126 0.01823 0.00000 -0.04093 -0.04103 -2.06229 D2 0.24379 0.02810 0.00000 -0.02490 -0.02474 0.21904 D3 -0.33392 0.01229 0.00000 -0.03162 -0.03170 -0.36563 D4 1.93112 0.02216 0.00000 -0.01559 -0.01541 1.91570 D5 2.18065 0.01104 0.00000 -0.07101 -0.07100 2.10965 D6 -1.83749 0.02092 0.00000 -0.05498 -0.05472 -1.89221 D7 0.90443 0.01343 0.00000 -0.00836 -0.00787 0.89656 D8 -0.95028 -0.01107 0.00000 0.00227 0.00237 -0.94791 D9 3.08363 0.00229 0.00000 -0.00177 -0.00175 3.08188 D10 -1.16734 0.01096 0.00000 -0.00836 -0.00802 -1.17535 D11 -3.02204 -0.01354 0.00000 0.00227 0.00222 -3.01983 D12 1.01186 -0.00019 0.00000 -0.00178 -0.00190 1.00996 D13 2.99414 0.01507 0.00000 -0.00080 -0.00023 2.99391 D14 1.13943 -0.00943 0.00000 0.00983 0.01001 1.14944 D15 -1.10985 0.00392 0.00000 0.00578 0.00589 -1.10396 D16 1.95597 -0.03672 0.00000 -0.02189 -0.02126 1.93471 D17 0.19947 -0.01813 0.00000 -0.01897 -0.01856 0.18091 D18 -2.64413 -0.02182 0.00000 -0.06394 -0.06350 -2.70763 D19 -0.24267 -0.05195 0.00000 -0.04277 -0.04255 -0.28522 D20 -1.99916 -0.03337 0.00000 -0.03985 -0.03985 -2.03901 D21 1.44042 -0.03706 0.00000 -0.08481 -0.08479 1.35563 D22 -1.11143 -0.01509 0.00000 -0.00588 -0.00599 -1.11741 D23 0.99728 -0.00769 0.00000 -0.00613 -0.00608 0.99119 D24 3.09638 -0.01075 0.00000 -0.00710 -0.00723 3.08915 D25 0.95373 -0.00580 0.00000 -0.00795 -0.00816 0.94557 D26 3.06243 0.00160 0.00000 -0.00820 -0.00825 3.05418 D27 -1.12165 -0.00146 0.00000 -0.00918 -0.00940 -1.13105 D28 3.10801 -0.00804 0.00000 -0.00583 -0.00625 3.10177 D29 -1.06647 -0.00064 0.00000 -0.00609 -0.00634 -1.07281 D30 1.03264 -0.00369 0.00000 -0.00706 -0.00749 1.02515 D31 1.84555 -0.03322 0.00000 -0.02989 -0.03000 1.81554 D32 0.10191 -0.05862 0.00000 -0.06342 -0.06372 0.03819 D33 0.11652 -0.01761 0.00000 -0.02735 -0.02729 0.08923 D34 -1.62711 -0.04302 0.00000 -0.06088 -0.06101 -1.68812 D35 -2.66505 -0.01943 0.00000 -0.06667 -0.06663 -2.73168 D36 1.87451 -0.04483 0.00000 -0.10020 -0.10035 1.77416 D37 -1.81100 0.01278 0.00000 -0.02411 -0.02433 -1.83533 D38 -0.00300 0.00346 0.00000 -0.00562 -0.00591 -0.00891 D39 2.60824 -0.00169 0.00000 -0.02489 -0.02487 2.58337 D40 0.21663 0.03724 0.00000 0.00389 0.00369 0.22032 D41 2.02463 0.02791 0.00000 0.02238 0.02211 2.04674 D42 -1.64731 0.02277 0.00000 0.00311 0.00315 -1.64416 Item Value Threshold Converged? Maximum Force 0.058623 0.000450 NO RMS Force 0.019691 0.000300 NO Maximum Displacement 0.161773 0.001800 NO RMS Displacement 0.047070 0.001200 NO Predicted change in Energy=-3.870889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117035 0.248930 -1.325768 2 6 0 -1.731321 0.148566 -0.019124 3 6 0 -0.957029 -0.088066 1.073154 4 6 0 -2.104684 2.605825 1.022076 5 6 0 -1.272323 2.588547 -0.086893 6 6 0 -1.917576 2.455776 -1.407782 7 1 0 -0.061262 0.476403 -1.389527 8 1 0 -2.368226 1.001965 0.076928 9 1 0 -0.774909 1.660306 -0.271948 10 1 0 -2.982222 2.385744 -1.225226 11 1 0 -1.552001 2.887352 -2.323908 12 1 0 -1.440729 -0.445100 -2.085680 13 1 0 0.120833 -0.048071 1.052205 14 1 0 -1.358795 -0.550394 1.960586 15 1 0 -3.170900 2.446891 0.954713 16 1 0 -1.787973 3.059357 1.947053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447322 0.000000 3 C 2.427756 1.359630 0.000000 4 C 3.470270 2.694738 2.928612 0.000000 5 C 2.651930 2.483702 2.934174 1.386699 0.000000 6 C 2.348992 2.699311 3.680874 2.441666 1.476051 7 H 1.081881 2.185081 2.680638 3.811278 2.761282 8 H 2.024870 1.069188 2.042574 1.880193 1.935222 9 H 1.794316 1.806655 2.213430 2.082499 1.069251 10 H 2.838134 2.832737 3.937473 2.422576 2.064143 11 H 2.854250 3.584010 4.554902 3.402987 2.274146 12 H 1.078852 2.169686 3.215536 4.405351 3.636829 13 H 2.697273 2.148694 1.078807 3.463667 3.192206 14 H 3.390795 2.132269 1.078284 3.376221 3.748679 15 H 3.774916 2.881500 3.367678 1.080099 2.170162 16 H 4.365778 3.513085 3.370525 1.077767 2.150464 6 7 8 9 10 6 C 0.000000 7 H 2.713698 0.000000 8 H 2.126268 2.783665 0.000000 9 H 1.796826 1.777611 1.758916 0.000000 10 H 1.082451 3.493506 1.996858 2.511420 0.000000 11 H 1.076656 2.984635 3.159892 2.513972 1.871962 12 H 3.016954 1.799090 2.762448 2.857565 3.336204 13 H 4.059051 2.504054 2.872134 2.339719 4.554019 14 H 4.549198 3.736463 2.641389 3.195672 4.626642 15 H 2.674375 4.364417 1.871524 2.804315 2.188944 16 H 3.411162 4.559161 2.840233 2.812047 3.455914 11 12 13 14 15 11 H 0.000000 12 H 3.342808 0.000000 13 H 4.776318 3.527383 0.000000 14 H 5.496572 4.048464 1.807424 0.000000 15 H 3.682960 4.538842 4.131566 3.644066 0.000000 16 H 4.280932 5.353946 3.755050 3.635200 1.808961 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 0.929117 -1.372342 -0.025184 2 6 0 1.060343 -0.048370 0.544570 3 6 0 1.685184 0.930599 -0.162387 4 6 0 -1.195642 1.366842 0.133084 5 6 0 -1.120737 0.202750 -0.616725 6 6 0 -1.397205 -1.066017 0.085076 7 1 0 1.008247 -1.488578 -1.097888 8 1 0 0.087313 0.222882 0.894994 9 1 0 -0.131821 -0.155726 -0.808656 10 1 0 -1.608032 -0.808986 1.115216 11 1 0 -1.848791 -1.936320 -0.359707 12 1 0 1.366537 -2.196164 0.516942 13 1 0 1.954568 0.827441 -1.201913 14 1 0 2.150671 1.771096 0.327086 15 1 0 -1.363876 1.364646 1.199999 16 1 0 -1.381180 2.318935 -0.336678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6632920 3.3450130 2.2228682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6684314510 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) = -231.306360144 A.U. after 15 cycles Convg = 0.5321D-08 -V/T = 2.0004 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 -0.014432543 0.048845331 -0.030241083 2 6 0.055493411 -0.018663932 0.030956574 3 6 -0.013650452 -0.040666582 -0.015304818 4 6 0.018609729 0.054781341 -0.022010014 5 6 -0.055870085 0.004249977 -0.009575777 6 6 -0.010287446 -0.045883663 0.010958416 7 1 0.001889484 -0.010156926 0.000144371 8 1 -0.063813412 -0.062021045 0.014772722 9 1 0.095447952 0.054252561 0.040323413 10 1 -0.007039958 0.005677574 -0.028078010 11 1 0.003188419 -0.004081300 0.006579551 12 1 -0.008877781 0.010271580 -0.002758828 13 1 0.000538085 -0.019589732 -0.010879098 14 1 -0.006181236 0.029983696 0.011864562 15 1 -0.004993740 0.025652307 -0.007804806 16 1 0.009979573 -0.032651188 0.011052825 ------------------------------------------------------------------- Cartesian Forces: Max 0.095447952 RMS 0.030967441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060462582 RMS 0.019129316 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 --- -0.00697 0.00075 0.00965 0.01577 0.02509 Eigenvalues --- 0.03734 0.04214 0.04306 0.04550 0.04835 Eigenvalues --- 0.05085 0.05302 0.05597 0.06665 0.06768 Eigenvalues --- 0.06965 0.07771 0.08074 0.08302 0.09499 Eigenvalues --- 0.09629 0.10134 0.10824 0.11310 0.12233 Eigenvalues --- 0.13757 0.16995 0.23057 0.35901 0.35980 Eigenvalues --- 0.35982 0.35985 0.36022 0.36022 0.36030 Eigenvalues --- 0.36102 0.36355 0.36432 0.37564 0.39377 Eigenvalues --- 0.44106 0.445851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D5 D2 1 0.39081 -0.38024 -0.31228 -0.26895 -0.24455 D4 D1 D40 D3 A10 1 -0.21372 -0.20123 -0.17298 -0.17040 -0.16816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03258 0.03258 -0.04631 -0.00697 2 R2 -0.38024 -0.38024 -0.06391 0.00075 3 R3 0.00240 0.00240 -0.01033 0.00965 4 R4 0.00216 0.00216 -0.00225 0.01577 5 R5 -0.04095 -0.04095 -0.00365 0.02509 6 R6 -0.00062 -0.00062 0.00040 0.03734 7 R7 0.39081 0.39081 -0.00058 0.04214 8 R8 -0.00201 -0.00201 -0.00499 0.04306 9 R9 -0.00271 -0.00271 -0.00432 0.04550 10 R10 -0.03028 -0.03028 -0.01161 0.04835 11 R11 -0.00191 -0.00191 0.01306 0.05085 12 R12 -0.00275 -0.00275 0.00828 0.05302 13 R13 0.04866 0.04866 0.00164 0.05597 14 R14 -0.00062 -0.00062 -0.00004 0.06665 15 R15 0.00215 0.00215 0.02400 0.06768 16 R16 0.00227 0.00227 0.00459 0.06965 17 A1 0.05446 0.05446 0.01634 0.07771 18 A2 -0.01037 -0.01037 0.00611 0.08074 19 A3 -0.02928 -0.02928 0.00194 0.08302 20 A4 0.00104 0.00104 0.00244 0.09499 21 A5 0.03764 0.03764 -0.00134 0.09629 22 A6 -0.01922 -0.01922 -0.02096 0.10134 23 A7 0.01882 0.01882 -0.00720 0.10824 24 A8 -0.03220 -0.03220 0.02134 0.11310 25 A9 -0.01902 -0.01902 -0.00112 0.12233 26 A10 -0.16816 -0.16816 0.00600 0.13757 27 A11 0.02258 0.02258 0.00047 0.16995 28 A12 0.01403 0.01403 0.01505 0.23057 29 A13 0.11331 0.11331 -0.00034 0.35901 30 A14 -0.06662 -0.06662 0.00002 0.35980 31 A15 -0.00598 -0.00598 0.00071 0.35982 32 A16 -0.11400 -0.11400 -0.00279 0.35985 33 A17 0.08811 0.08811 -0.00008 0.36022 34 A18 -0.08114 -0.08114 -0.00032 0.36022 35 A19 0.01409 0.01409 0.00012 0.36030 36 A20 0.01870 0.01870 -0.00069 0.36102 37 A21 0.00081 0.00081 -0.00471 0.36355 38 A22 0.01709 0.01709 -0.00799 0.36432 39 A23 -0.00983 -0.00983 -0.02286 0.37564 40 A24 -0.05641 -0.05641 0.00349 0.39377 41 A25 -0.02385 -0.02385 0.00442 0.44106 42 A26 0.11033 0.11033 0.01055 0.44585 43 A27 -0.09591 -0.09591 0.000001000.00000 44 A28 -0.16308 -0.16308 0.000001000.00000 45 A29 0.08545 0.08545 0.000001000.00000 46 A30 0.07843 0.07843 0.000001000.00000 47 D1 -0.20123 -0.20123 0.000001000.00000 48 D2 -0.24455 -0.24455 0.000001000.00000 49 D3 -0.17040 -0.17040 0.000001000.00000 50 D4 -0.21372 -0.21372 0.000001000.00000 51 D5 -0.26895 -0.26895 0.000001000.00000 52 D6 -0.31228 -0.31228 0.000001000.00000 53 D7 -0.08496 -0.08496 0.000001000.00000 54 D8 0.09303 0.09303 0.000001000.00000 55 D9 -0.01178 -0.01178 0.000001000.00000 56 D10 -0.08141 -0.08141 0.000001000.00000 57 D11 0.09657 0.09657 0.000001000.00000 58 D12 -0.00824 -0.00824 0.000001000.00000 59 D13 -0.07663 -0.07663 0.000001000.00000 60 D14 0.10136 0.10136 0.000001000.00000 61 D15 -0.00345 -0.00345 0.000001000.00000 62 D16 0.08853 0.08853 0.000001000.00000 63 D17 0.05389 0.05389 0.000001000.00000 64 D18 -0.09786 -0.09786 0.000001000.00000 65 D19 0.13883 0.13883 0.000001000.00000 66 D20 0.10419 0.10419 0.000001000.00000 67 D21 -0.04756 -0.04756 0.000001000.00000 68 D22 0.03175 0.03175 0.000001000.00000 69 D23 0.01720 0.01720 0.000001000.00000 70 D24 0.02155 0.02155 0.000001000.00000 71 D25 -0.00958 -0.00958 0.000001000.00000 72 D26 -0.02413 -0.02413 0.000001000.00000 73 D27 -0.01978 -0.01978 0.000001000.00000 74 D28 0.00629 0.00629 0.000001000.00000 75 D29 -0.00826 -0.00826 0.000001000.00000 76 D30 -0.00391 -0.00391 0.000001000.00000 77 D31 0.07198 0.07198 0.000001000.00000 78 D32 0.13954 0.13954 0.000001000.00000 79 D33 0.03840 0.03840 0.000001000.00000 80 D34 0.10596 0.10596 0.000001000.00000 81 D35 -0.09099 -0.09099 0.000001000.00000 82 D36 -0.02343 -0.02343 0.000001000.00000 83 D37 -0.13409 -0.13409 0.000001000.00000 84 D38 -0.02215 -0.02215 0.000001000.00000 85 D39 -0.00893 -0.00893 0.000001000.00000 86 D40 -0.17298 -0.17298 0.000001000.00000 87 D41 -0.06104 -0.06104 0.000001000.00000 88 D42 -0.04782 -0.04782 0.000001000.00000 RFO step: Lambda0=4.295050348D-02 Lambda=-7.37839282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.04616450 RMS(Int)= 0.00094836 Iteration 2 RMS(Cart)= 0.00104011 RMS(Int)= 0.00034862 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00034862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73504 0.03617 0.00000 0.02665 0.02684 2.76189 R2 4.43895 -0.01483 0.00000 -0.20233 -0.20228 4.23667 R3 2.04446 -0.00030 0.00000 0.00027 0.00027 2.04473 R4 2.03873 -0.00200 0.00000 0.00013 0.00013 2.03886 R5 2.56933 -0.01900 0.00000 -0.01890 -0.01869 2.55064 R6 2.02047 -0.01016 0.00000 -0.00233 -0.00233 2.01814 R7 5.53427 0.05416 0.00000 0.18827 0.18822 5.72249 R8 2.03865 0.00002 0.00000 -0.00064 -0.00064 2.03801 R9 2.03766 -0.00079 0.00000 -0.00073 -0.00073 2.03693 R10 2.62048 -0.01940 0.00000 -0.02133 -0.02148 2.59900 R11 2.04109 0.00164 0.00000 -0.00058 -0.00058 2.04052 R12 2.03668 -0.00132 0.00000 -0.00092 -0.00092 2.03577 R13 2.78933 0.03445 0.00000 0.03580 0.03558 2.82492 R14 2.02059 -0.00967 0.00000 -0.00418 -0.00418 2.01642 R15 2.04554 0.00182 0.00000 -0.00015 -0.00015 2.04538 R16 2.03459 -0.00615 0.00000 -0.00093 -0.00093 2.03365 A1 1.52280 0.01493 0.00000 0.03789 0.03858 1.56138 A2 2.07370 -0.00054 0.00000 -0.00595 -0.00592 2.06778 A3 2.05325 -0.00543 0.00000 -0.01431 -0.01530 2.03794 A4 1.70418 -0.01160 0.00000 -0.00835 -0.00850 1.69567 A5 2.06864 0.00037 0.00000 0.00888 0.00884 2.07747 A6 1.96768 0.00345 0.00000 -0.00431 -0.00436 1.96331 A7 2.08937 0.01883 0.00000 0.01741 0.01830 2.10767 A8 1.85312 0.00257 0.00000 0.00141 0.00130 1.85442 A9 1.98885 -0.00620 0.00000 -0.00496 -0.00544 1.98341 A10 1.16225 0.00718 0.00000 -0.04669 -0.04643 1.11582 A11 2.14950 0.00215 0.00000 0.00966 0.01011 2.15961 A12 2.12187 -0.00533 0.00000 0.00026 -0.00101 2.12086 A13 1.93595 -0.01609 0.00000 0.02740 0.02763 1.96358 A14 1.83666 0.00492 0.00000 -0.01702 -0.01720 1.81946 A15 1.98684 0.00389 0.00000 -0.00087 -0.00092 1.98593 A16 1.33591 0.01016 0.00000 -0.03358 -0.03345 1.30246 A17 1.82614 -0.01835 0.00000 0.01562 0.01548 1.84162 A18 1.83067 0.00641 0.00000 -0.01524 -0.01502 1.81565 A19 2.14221 0.00277 0.00000 0.00533 0.00558 2.14779 A20 2.11204 -0.00514 0.00000 0.00446 0.00355 2.11559 A21 1.98835 0.00279 0.00000 0.00067 0.00061 1.98896 A22 2.04247 -0.02168 0.00000 -0.00370 -0.00257 2.03990 A23 2.01358 0.01126 0.00000 0.00593 0.00593 2.01951 A24 1.54119 0.02611 0.00000 0.02441 0.02389 1.56508 A25 1.47493 0.02116 0.00000 0.02731 0.02699 1.50193 A26 1.84266 -0.01357 0.00000 0.01633 0.01699 1.85965 A27 1.86563 0.00259 0.00000 -0.02246 -0.02253 1.84310 A28 1.85965 0.01725 0.00000 -0.02886 -0.02883 1.83083 A29 2.18580 -0.01655 0.00000 0.00517 0.00514 2.19094 A30 2.09833 -0.00518 0.00000 0.01251 0.01242 2.11074 D1 -2.06229 0.01524 0.00000 -0.04683 -0.04694 -2.10922 D2 0.21904 0.02530 0.00000 -0.03737 -0.03723 0.18181 D3 -0.36563 0.01017 0.00000 -0.03571 -0.03578 -0.40140 D4 1.91570 0.02023 0.00000 -0.02625 -0.02607 1.88963 D5 2.10965 0.00753 0.00000 -0.07547 -0.07548 2.03417 D6 -1.89221 0.01759 0.00000 -0.06601 -0.06577 -1.95798 D7 0.89656 0.01150 0.00000 -0.01414 -0.01362 0.88295 D8 -0.94791 -0.01226 0.00000 0.00901 0.00907 -0.93884 D9 3.08188 0.00081 0.00000 -0.00258 -0.00257 3.07931 D10 -1.17535 0.01038 0.00000 -0.01277 -0.01242 -1.18777 D11 -3.01983 -0.01339 0.00000 0.01038 0.01027 -3.00956 D12 1.00996 -0.00032 0.00000 -0.00122 -0.00137 1.00859 D13 2.99391 0.01423 0.00000 -0.00576 -0.00516 2.98875 D14 1.14944 -0.00953 0.00000 0.01738 0.01753 1.16697 D15 -1.10396 0.00354 0.00000 0.00579 0.00589 -1.09807 D16 1.93471 -0.03296 0.00000 -0.00834 -0.00772 1.92699 D17 0.18091 -0.01657 0.00000 -0.01185 -0.01149 0.16943 D18 -2.70763 -0.02058 0.00000 -0.05685 -0.05636 -2.76399 D19 -0.28522 -0.04898 0.00000 -0.02251 -0.02227 -0.30749 D20 -2.03901 -0.03260 0.00000 -0.02601 -0.02604 -2.06505 D21 1.35563 -0.03660 0.00000 -0.07101 -0.07091 1.28472 D22 -1.11741 -0.01425 0.00000 -0.00096 -0.00090 -1.11832 D23 0.99119 -0.00747 0.00000 -0.00274 -0.00258 0.98861 D24 3.08915 -0.00983 0.00000 -0.00177 -0.00178 3.08737 D25 0.94557 -0.00582 0.00000 -0.00751 -0.00771 0.93787 D26 3.05418 0.00096 0.00000 -0.00930 -0.00939 3.04479 D27 -1.13105 -0.00140 0.00000 -0.00832 -0.00858 -1.13963 D28 3.10177 -0.00728 0.00000 -0.00355 -0.00401 3.09776 D29 -1.07281 -0.00050 0.00000 -0.00533 -0.00569 -1.07850 D30 1.02515 -0.00285 0.00000 -0.00436 -0.00489 1.02026 D31 1.81554 -0.03317 0.00000 -0.02236 -0.02251 1.79303 D32 0.03819 -0.06046 0.00000 -0.05483 -0.05514 -0.01695 D33 0.08923 -0.01705 0.00000 -0.01971 -0.01966 0.06957 D34 -1.68812 -0.04434 0.00000 -0.05218 -0.05229 -1.74041 D35 -2.73168 -0.01912 0.00000 -0.06003 -0.05999 -2.79166 D36 1.77416 -0.04641 0.00000 -0.09249 -0.09261 1.68154 D37 -1.83533 0.01077 0.00000 -0.02893 -0.02911 -1.86445 D38 -0.00891 0.00221 0.00000 -0.00356 -0.00395 -0.01287 D39 2.58337 -0.00554 0.00000 -0.02126 -0.02133 2.56205 D40 0.22032 0.03323 0.00000 -0.00930 -0.00937 0.21095 D41 2.04674 0.02466 0.00000 0.01607 0.01579 2.06253 D42 -1.64416 0.01691 0.00000 -0.00163 -0.00158 -1.64575 Item Value Threshold Converged? Maximum Force 0.060463 0.000450 NO RMS Force 0.019129 0.000300 NO Maximum Displacement 0.159391 0.001800 NO RMS Displacement 0.046363 0.001200 NO Predicted change in Energy=-3.241512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129630 0.307170 -1.335060 2 6 0 -1.717009 0.156396 -0.005280 3 6 0 -0.944389 -0.139463 1.061174 4 6 0 -2.123044 2.649380 1.004578 5 6 0 -1.279486 2.587947 -0.079937 6 6 0 -1.914753 2.405401 -1.420751 7 1 0 -0.078649 0.553372 -1.409912 8 1 0 -2.343586 1.008416 0.143015 9 1 0 -0.757372 1.666313 -0.208638 10 1 0 -2.976625 2.345705 -1.219781 11 1 0 -1.549063 2.813677 -2.346875 12 1 0 -1.442437 -0.400039 -2.087437 13 1 0 0.133848 -0.132417 1.040024 14 1 0 -1.358843 -0.584614 1.951077 15 1 0 -3.191125 2.510100 0.928685 16 1 0 -1.803987 3.086688 1.935976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461527 0.000000 3 C 2.444531 1.349740 0.000000 4 C 3.456403 2.720229 3.028213 0.000000 5 C 2.607630 2.471729 2.975432 1.375332 0.000000 6 C 2.241949 2.664711 3.684819 2.446454 1.494881 7 H 1.082026 2.194266 2.708466 3.795071 2.711151 8 H 2.037189 1.067955 2.029382 1.866465 1.917534 9 H 1.804071 1.800585 2.215452 2.074457 1.067041 10 H 2.753235 2.802627 3.938121 2.401790 2.058690 11 H 2.735374 3.545760 4.549886 3.404216 2.294043 12 H 1.078918 2.172645 3.198390 4.395764 3.603425 13 H 2.725919 2.145168 1.078468 3.582347 3.263772 14 H 3.412699 2.122430 1.077896 3.455224 3.767819 15 H 3.771896 2.930056 3.476429 1.079794 2.162809 16 H 4.345130 3.516056 3.451411 1.077282 2.141904 6 7 8 9 10 6 C 0.000000 7 H 2.607951 0.000000 8 H 2.140288 2.783628 0.000000 9 H 1.831666 1.772671 1.752873 0.000000 10 H 1.082370 3.412752 2.011540 2.531613 0.000000 11 H 1.076162 2.854645 3.176443 2.552504 1.878104 12 H 2.921993 1.796650 2.787603 2.875589 3.262770 13 H 4.085670 2.552968 2.871203 2.364077 4.574150 14 H 4.540754 3.772288 2.603180 3.176918 4.610675 15 H 2.675806 4.357215 1.894902 2.815782 2.165396 16 H 3.426958 4.537559 2.797336 2.777091 3.447164 11 12 13 14 15 11 H 0.000000 12 H 3.225934 0.000000 13 H 4.794032 3.512450 0.000000 14 H 5.482422 4.043593 1.806275 0.000000 15 H 3.676659 4.541344 4.248616 3.738956 0.000000 16 H 4.299109 5.336275 3.862715 3.698220 1.808658 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 0.861019 -1.375065 -0.021505 2 6 0 1.057174 -0.037687 0.534377 3 6 0 1.744363 0.900628 -0.150557 4 6 0 -1.234518 1.369709 0.125683 5 6 0 -1.113985 0.219475 -0.618610 6 6 0 -1.357684 -1.073398 0.091150 7 1 0 0.925418 -1.502474 -1.094072 8 1 0 0.097067 0.291745 0.866336 9 1 0 -0.115747 -0.092167 -0.830686 10 1 0 -1.579177 -0.792594 1.112724 11 1 0 -1.792276 -1.955087 -0.346890 12 1 0 1.305907 -2.195993 0.519066 13 1 0 2.050864 0.787485 -1.178346 14 1 0 2.193131 1.745287 0.346451 15 1 0 -1.430224 1.366375 1.187589 16 1 0 -1.393175 2.325456 -0.345393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6843261 3.3352790 2.2181615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8675270490 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) = -231.337369722 A.U. after 14 cycles Convg = 0.5141D-08 -V/T = 2.0005 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 -0.022153150 0.058430249 -0.029138969 2 6 0.053091150 -0.016952419 0.026483631 3 6 -0.010591812 -0.041128414 -0.011735599 4 6 0.017388039 0.055926612 -0.017637087 5 6 -0.054066022 0.000893592 -0.015728498 6 6 -0.001466603 -0.059623124 0.012894444 7 1 0.001874722 -0.009437045 -0.000201355 8 1 -0.062788776 -0.060283922 0.014170109 9 1 0.092448277 0.056467053 0.043150292 10 1 -0.007098595 0.003226457 -0.030239248 11 1 0.001199087 0.001317882 0.007651837 12 1 -0.007754462 0.008333771 -0.002174330 13 1 0.000093044 -0.019710708 -0.011698638 14 1 -0.004371772 0.028578179 0.011796004 15 1 -0.004258048 0.026024551 -0.008753631 16 1 0.008454920 -0.032062715 0.011161038 ------------------------------------------------------------------- Cartesian Forces: Max 0.092448277 RMS 0.031382562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062565512 RMS 0.019074955 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 --- -0.03261 0.00921 0.01526 0.02306 0.02898 Eigenvalues --- 0.03714 0.04211 0.04276 0.04505 0.04841 Eigenvalues --- 0.05045 0.05432 0.05795 0.06634 0.06674 Eigenvalues --- 0.07487 0.08146 0.08248 0.08875 0.09554 Eigenvalues --- 0.09932 0.10308 0.10882 0.11476 0.12458 Eigenvalues --- 0.13762 0.17038 0.23004 0.35902 0.35980 Eigenvalues --- 0.35983 0.35985 0.36022 0.36023 0.36039 Eigenvalues --- 0.36102 0.36397 0.36433 0.38567 0.39374 Eigenvalues --- 0.44063 0.446761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.69177 -0.39794 0.20833 0.19972 0.16260 D1 D42 D2 D39 A10 1 0.14301 0.14250 0.13441 0.13418 0.12786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03275 -0.06329 -0.06010 -0.03261 2 R2 -0.37396 0.69177 0.01640 0.00921 3 R3 0.00236 -0.00091 -0.02533 0.01526 4 R4 0.00215 -0.00222 -0.07197 0.02306 5 R5 -0.03682 0.03241 -0.08360 0.02898 6 R6 -0.00052 0.00201 -0.02732 0.03714 7 R7 0.38103 -0.39794 -0.00046 0.04211 8 R8 -0.00199 0.00018 -0.03382 0.04276 9 R9 -0.00266 -0.00071 -0.01379 0.04505 10 R10 -0.02825 0.03842 0.00017 0.04841 11 R11 -0.00191 0.00182 0.02211 0.05045 12 R12 -0.00269 -0.00053 0.02350 0.05432 13 R13 0.04783 -0.08299 -0.01820 0.05795 14 R14 -0.00057 0.00522 -0.01838 0.06634 15 R15 0.00207 0.00340 0.02944 0.06674 16 R16 0.00230 0.00005 0.01876 0.07487 17 A1 0.05908 -0.08735 -0.02398 0.08146 18 A2 -0.01177 0.02628 0.00610 0.08248 19 A3 -0.03249 0.02873 -0.03446 0.08875 20 A4 0.00163 0.00861 -0.00161 0.09554 21 A5 0.03378 -0.01935 -0.02248 0.09932 22 A6 -0.01902 0.01286 -0.05240 0.10308 23 A7 0.02517 -0.03686 -0.01918 0.10882 24 A8 -0.02897 -0.01275 0.02075 0.11476 25 A9 -0.01732 0.02592 0.00756 0.12458 26 A10 -0.16957 0.12786 0.01087 0.13762 27 A11 0.02400 -0.02708 -0.00110 0.17038 28 A12 0.00774 0.01170 0.03015 0.23004 29 A13 0.12060 -0.06882 -0.00003 0.35902 30 A14 -0.06916 0.00668 0.00010 0.35980 31 A15 -0.00711 0.00251 0.00077 0.35983 32 A16 -0.11472 0.09975 -0.00515 0.35985 33 A17 0.09480 -0.02411 -0.00051 0.36022 34 A18 -0.08424 -0.01161 0.00021 0.36023 35 A19 0.01385 -0.01517 0.00162 0.36039 36 A20 0.01461 0.00023 -0.00108 0.36102 37 A21 0.00020 -0.00265 -0.00269 0.36397 38 A22 0.02377 -0.00685 -0.01451 0.36433 39 A23 -0.00396 0.03313 -0.04777 0.38567 40 A24 -0.04921 -0.04870 0.01021 0.39374 41 A25 -0.03311 -0.08708 0.01281 0.44063 42 A26 0.11885 -0.01727 0.02408 0.44676 43 A27 -0.10181 0.00542 0.000001000.00000 44 A28 -0.16916 0.04221 0.000001000.00000 45 A29 0.09148 0.01816 0.000001000.00000 46 A30 0.08433 -0.00457 0.000001000.00000 47 D1 -0.20994 0.14301 0.000001000.00000 48 D2 -0.24297 0.13441 0.000001000.00000 49 D3 -0.17658 0.10682 0.000001000.00000 50 D4 -0.20961 0.09822 0.000001000.00000 51 D5 -0.27411 0.20833 0.000001000.00000 52 D6 -0.30714 0.19972 0.000001000.00000 53 D7 -0.08845 0.03183 0.000001000.00000 54 D8 0.09700 0.01306 0.000001000.00000 55 D9 -0.01450 0.02578 0.000001000.00000 56 D10 -0.08481 0.01684 0.000001000.00000 57 D11 0.10064 -0.00193 0.000001000.00000 58 D12 -0.01086 0.01079 0.000001000.00000 59 D13 -0.07849 0.00392 0.000001000.00000 60 D14 0.10696 -0.01486 0.000001000.00000 61 D15 -0.00454 -0.00214 0.000001000.00000 62 D16 0.09900 -0.00402 0.000001000.00000 63 D17 0.05570 -0.00255 0.000001000.00000 64 D18 -0.09447 0.07594 0.000001000.00000 65 D19 0.13717 0.02489 0.000001000.00000 66 D20 0.09387 0.02637 0.000001000.00000 67 D21 -0.05630 0.10486 0.000001000.00000 68 D22 0.03919 -0.00653 0.000001000.00000 69 D23 0.02073 -0.00280 0.000001000.00000 70 D24 0.02438 -0.02209 0.000001000.00000 71 D25 -0.00964 0.01271 0.000001000.00000 72 D26 -0.02809 0.01644 0.000001000.00000 73 D27 -0.02445 -0.00285 0.000001000.00000 74 D28 0.00564 -0.01982 0.000001000.00000 75 D29 -0.01281 -0.01608 0.000001000.00000 76 D30 -0.00917 -0.03537 0.000001000.00000 77 D31 0.08009 0.07356 0.000001000.00000 78 D32 0.13093 0.11899 0.000001000.00000 79 D33 0.03889 0.03847 0.000001000.00000 80 D34 0.08973 0.08390 0.000001000.00000 81 D35 -0.08878 0.11716 0.000001000.00000 82 D36 -0.03794 0.16260 0.000001000.00000 83 D37 -0.13894 0.08033 0.000001000.00000 84 D38 -0.02530 0.04029 0.000001000.00000 85 D39 -0.00170 0.13418 0.000001000.00000 86 D40 -0.16535 0.08865 0.000001000.00000 87 D41 -0.05171 0.04861 0.000001000.00000 88 D42 -0.02811 0.14250 0.000001000.00000 RFO step: Lambda0=4.596753203D-02 Lambda=-1.39463607D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.06210609 RMS(Int)= 0.00541331 Iteration 2 RMS(Cart)= 0.00774316 RMS(Int)= 0.00039312 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00039303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76189 0.03519 0.00000 -0.00325 -0.00322 2.75867 R2 4.23667 -0.02628 0.00000 0.24889 0.24900 4.48567 R3 2.04473 -0.00031 0.00000 -0.00071 -0.00071 2.04402 R4 2.03886 -0.00170 0.00000 -0.00225 -0.00225 2.03661 R5 2.55064 -0.01561 0.00000 0.00745 0.00759 2.55822 R6 2.01814 -0.00929 0.00000 -0.00595 -0.00595 2.01219 R7 5.72249 0.05501 0.00000 -0.06466 -0.06477 5.65772 R8 2.03801 0.00019 0.00000 -0.00007 -0.00007 2.03794 R9 2.03693 -0.00038 0.00000 -0.00067 -0.00067 2.03626 R10 2.59900 -0.01705 0.00000 0.00337 0.00337 2.60237 R11 2.04052 0.00147 0.00000 0.00141 0.00141 2.04193 R12 2.03577 -0.00086 0.00000 -0.00091 -0.00091 2.03486 R13 2.82492 0.03407 0.00000 -0.00671 -0.00682 2.81810 R14 2.01642 -0.00874 0.00000 -0.00402 -0.00402 2.01240 R15 2.04538 0.00117 0.00000 0.00165 0.00165 2.04703 R16 2.03365 -0.00568 0.00000 -0.00420 -0.00420 2.02946 A1 1.56138 0.01512 0.00000 -0.00800 -0.00695 1.55443 A2 2.06778 -0.00094 0.00000 0.01130 0.01090 2.07868 A3 2.03794 -0.00551 0.00000 0.00220 0.00182 2.03977 A4 1.69567 -0.01127 0.00000 -0.01503 -0.01523 1.68044 A5 2.07747 0.00068 0.00000 -0.00997 -0.01039 2.06709 A6 1.96331 0.00320 0.00000 0.00954 0.00945 1.97276 A7 2.10767 0.01804 0.00000 0.00270 0.00191 2.10958 A8 1.85442 0.00411 0.00000 0.01133 0.01153 1.86595 A9 1.98341 -0.00720 0.00000 0.00755 0.00768 1.99109 A10 1.11582 0.00555 0.00000 0.07177 0.07250 1.18832 A11 2.15961 0.00185 0.00000 -0.00961 -0.00858 2.15103 A12 2.12086 -0.00479 0.00000 -0.00130 -0.00252 2.11834 A13 1.96358 -0.01444 0.00000 -0.05096 -0.05140 1.91218 A14 1.81946 0.00511 0.00000 0.00705 0.00704 1.82650 A15 1.98593 0.00345 0.00000 0.00519 0.00486 1.99079 A16 1.30246 0.00927 0.00000 0.05821 0.05881 1.36127 A17 1.84162 -0.01877 0.00000 -0.03770 -0.03806 1.80356 A18 1.81565 0.00804 0.00000 0.00835 0.00835 1.82400 A19 2.14779 0.00230 0.00000 -0.00460 -0.00419 2.14360 A20 2.11559 -0.00461 0.00000 -0.00425 -0.00515 2.11044 A21 1.98896 0.00258 0.00000 0.00085 0.00075 1.98971 A22 2.03990 -0.01959 0.00000 -0.02404 -0.02473 2.01516 A23 2.01951 0.00926 0.00000 0.03337 0.03396 2.05347 A24 1.56508 0.02703 0.00000 0.03953 0.03968 1.60476 A25 1.50193 0.02218 0.00000 0.00779 0.00838 1.51030 A26 1.85965 -0.01442 0.00000 -0.03387 -0.03399 1.82565 A27 1.84310 0.00442 0.00000 0.00827 0.00791 1.85101 A28 1.83083 0.01806 0.00000 0.05419 0.05431 1.88514 A29 2.19094 -0.01799 0.00000 -0.02587 -0.02586 2.16508 A30 2.11074 -0.00609 0.00000 -0.01594 -0.01618 2.09456 D1 -2.10922 0.01399 0.00000 0.09842 0.09827 -2.01095 D2 0.18181 0.02407 0.00000 0.12391 0.12388 0.30570 D3 -0.40140 0.00935 0.00000 0.07766 0.07765 -0.32375 D4 1.88963 0.01943 0.00000 0.10314 0.10327 1.99290 D5 2.03417 0.00595 0.00000 0.11407 0.11387 2.14804 D6 -1.95798 0.01603 0.00000 0.13955 0.13948 -1.81850 D7 0.88295 0.01178 0.00000 0.04136 0.04097 0.92391 D8 -0.93884 -0.01340 0.00000 -0.01726 -0.01727 -0.95611 D9 3.07931 0.00003 0.00000 0.01758 0.01738 3.09669 D10 -1.18777 0.01130 0.00000 0.03193 0.03163 -1.15614 D11 -3.00956 -0.01388 0.00000 -0.02669 -0.02661 -3.03616 D12 1.00859 -0.00045 0.00000 0.00815 0.00805 1.01663 D13 2.98875 0.01513 0.00000 0.03568 0.03555 3.02430 D14 1.16697 -0.01005 0.00000 -0.02294 -0.02269 1.14428 D15 -1.09807 0.00338 0.00000 0.01190 0.01197 -1.08610 D16 1.92699 -0.03111 0.00000 -0.06302 -0.06276 1.86423 D17 0.16943 -0.01550 0.00000 -0.04460 -0.04457 0.12486 D18 -2.76399 -0.01901 0.00000 -0.01021 -0.01008 -2.77407 D19 -0.30749 -0.04799 0.00000 -0.09161 -0.09144 -0.39893 D20 -2.06505 -0.03238 0.00000 -0.07319 -0.07325 -2.13831 D21 1.28472 -0.03588 0.00000 -0.03880 -0.03876 1.24596 D22 -1.11832 -0.01409 0.00000 -0.02450 -0.02318 -1.14149 D23 0.98861 -0.00729 0.00000 -0.01420 -0.01356 0.97505 D24 3.08737 -0.00909 0.00000 -0.02634 -0.02582 3.06156 D25 0.93787 -0.00599 0.00000 -0.00323 -0.00314 0.93472 D26 3.04479 0.00080 0.00000 0.00706 0.00647 3.05126 D27 -1.13963 -0.00099 0.00000 -0.00508 -0.00578 -1.14541 D28 3.09776 -0.00674 0.00000 -0.02181 -0.02162 3.07613 D29 -1.07850 0.00005 0.00000 -0.01151 -0.01201 -1.09051 D30 1.02026 -0.00174 0.00000 -0.02366 -0.02426 0.99600 D31 1.79303 -0.03416 0.00000 -0.03434 -0.03436 1.75867 D32 -0.01695 -0.06257 0.00000 -0.09141 -0.09145 -0.10839 D33 0.06957 -0.01683 0.00000 -0.02556 -0.02567 0.04390 D34 -1.74041 -0.04523 0.00000 -0.08262 -0.08275 -1.82316 D35 -2.79166 -0.01836 0.00000 0.00993 0.00996 -2.78170 D36 1.68154 -0.04677 0.00000 -0.04714 -0.04713 1.63442 D37 -1.86445 0.01073 0.00000 0.06343 0.06302 -1.80142 D38 -0.01287 0.00160 0.00000 0.03065 0.03068 0.01781 D39 2.56205 -0.00831 0.00000 0.05114 0.05106 2.61310 D40 0.21095 0.03163 0.00000 0.11813 0.11767 0.32862 D41 2.06253 0.02250 0.00000 0.08534 0.08533 2.14785 D42 -1.64575 0.01259 0.00000 0.10583 0.10571 -1.54004 Item Value Threshold Converged? Maximum Force 0.062566 0.000450 NO RMS Force 0.019075 0.000300 NO Maximum Displacement 0.270829 0.001800 NO RMS Displacement 0.066409 0.001200 NO Predicted change in Energy=-3.910862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124119 0.234682 -1.337610 2 6 0 -1.729601 0.080113 -0.018296 3 6 0 -0.962689 -0.125499 1.078162 4 6 0 -2.096438 2.644658 1.011026 5 6 0 -1.260093 2.650862 -0.083021 6 6 0 -1.929557 2.466621 -1.402782 7 1 0 -0.074358 0.485557 -1.408507 8 1 0 -2.440856 0.865099 0.089972 9 1 0 -0.641297 1.797965 -0.236990 10 1 0 -2.994963 2.377681 -1.228383 11 1 0 -1.569146 2.885677 -2.323568 12 1 0 -1.446774 -0.449936 -2.104871 13 1 0 0.114476 -0.075196 1.064124 14 1 0 -1.370373 -0.565214 1.973450 15 1 0 -3.160986 2.476469 0.933447 16 1 0 -1.789377 3.084491 1.944706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459825 0.000000 3 C 2.447804 1.353754 0.000000 4 C 3.502781 2.787645 2.993938 0.000000 5 C 2.725877 2.614073 3.024066 1.377117 0.000000 6 C 2.373716 2.766262 3.716047 2.426112 1.491274 7 H 1.081648 2.199295 2.710358 3.821605 2.802039 8 H 2.041865 1.064805 2.035382 2.033173 2.147807 9 H 1.971886 2.045300 2.352155 2.095678 1.064916 10 H 2.846828 2.888645 3.964366 2.427670 2.096725 11 H 2.863204 3.634724 4.583311 3.384619 2.273918 12 H 1.077728 2.171345 3.235939 4.439301 3.706437 13 H 2.720012 2.143915 1.078430 3.505504 3.261407 14 H 3.415200 2.124275 1.077542 3.428805 3.818950 15 H 3.785780 2.949102 3.409354 1.080541 2.162640 16 H 4.397451 3.589323 3.426128 1.076800 2.140060 6 7 8 9 10 6 C 0.000000 7 H 2.714113 0.000000 8 H 2.248247 2.826624 0.000000 9 H 1.861662 1.848320 2.053181 0.000000 10 H 1.083244 3.484611 2.081585 2.618907 0.000000 11 H 1.073942 2.971919 3.266158 2.529393 1.868274 12 H 3.038472 1.800998 2.744969 3.031639 3.340739 13 H 4.089564 2.542441 2.891858 2.402670 4.576112 14 H 4.572051 3.771128 2.596000 3.316958 4.642376 15 H 2.640924 4.356116 1.956157 2.859916 2.170445 16 H 3.406919 4.576001 2.964821 2.780834 3.467206 11 12 13 14 15 11 H 0.000000 12 H 3.345014 0.000000 13 H 4.803937 3.552529 0.000000 14 H 5.514755 4.080665 1.808803 0.000000 15 H 3.648226 4.553433 4.154121 3.679638 0.000000 16 H 4.278574 5.385967 3.792586 3.673791 1.809322 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 0.960925 -1.368067 -0.043990 2 6 0 1.135794 -0.042410 0.541795 3 6 0 1.700073 0.962124 -0.168944 4 6 0 -1.252997 1.339529 0.148239 5 6 0 -1.191055 0.201206 -0.624312 6 6 0 -1.390613 -1.082346 0.108197 7 1 0 0.997572 -1.476920 -1.119522 8 1 0 0.211453 0.217122 1.002279 9 1 0 -0.233948 -0.106161 -0.975766 10 1 0 -1.570430 -0.848669 1.150539 11 1 0 -1.825548 -1.962171 -0.327796 12 1 0 1.412305 -2.195166 0.479137 13 1 0 1.943247 0.881110 -1.216472 14 1 0 2.138073 1.817243 0.318932 15 1 0 -1.393987 1.313501 1.219226 16 1 0 -1.451502 2.299906 -0.296473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165314 3.1819779 2.1553335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7874978557 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) = -231.370273399 A.U. after 15 cycles Convg = 0.3777D-08 -V/T = 2.0015 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 -0.017279336 0.055932589 -0.015463117 2 6 0.058370065 0.006922722 0.020361826 3 6 -0.009424755 -0.034593486 -0.014100065 4 6 0.020085734 0.046460874 -0.014991124 5 6 -0.067665508 -0.022356936 -0.020374219 6 6 0.000134421 -0.053886937 0.017667044 7 1 0.001723030 -0.011117208 0.001471568 8 1 -0.055061956 -0.049277759 0.010451741 9 1 0.077187350 0.045927876 0.035332454 10 1 -0.003303907 0.005555243 -0.023962733 11 1 0.002669636 -0.002655152 0.003954819 12 1 -0.008493446 0.010629623 -0.004209744 13 1 0.000707804 -0.019103585 -0.009559282 14 1 -0.005946859 0.028206536 0.010354189 15 1 -0.002684833 0.023441271 -0.007514069 16 1 0.008982560 -0.030085669 0.010580712 ------------------------------------------------------------------- Cartesian Forces: Max 0.077187350 RMS 0.028680969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047209287 RMS 0.014300482 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03134 0.00575 0.00977 0.01671 0.02587 Eigenvalues --- 0.04064 0.04358 0.04463 0.04682 0.04893 Eigenvalues --- 0.05440 0.05549 0.05951 0.06706 0.07303 Eigenvalues --- 0.07490 0.08076 0.08307 0.08776 0.09389 Eigenvalues --- 0.09587 0.10780 0.11231 0.12534 0.13060 Eigenvalues --- 0.15962 0.17425 0.24043 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36023 0.36044 Eigenvalues --- 0.36102 0.36400 0.37314 0.38639 0.39869 Eigenvalues --- 0.44552 0.449751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D36 D6 1 0.68255 -0.41901 0.19654 0.18895 0.18343 D32 D39 D1 D35 D42 1 0.15036 0.12836 0.12757 0.12414 0.12322 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03658 -0.06213 -0.06491 -0.03134 2 R2 -0.38635 0.68255 0.07478 0.00575 3 R3 0.00242 -0.00103 0.02185 0.00977 4 R4 0.00208 -0.00220 -0.02106 0.01671 5 R5 -0.04181 0.03002 -0.00924 0.02587 6 R6 -0.00114 0.00345 -0.01157 0.04064 7 R7 0.40718 -0.41901 0.00643 0.04358 8 R8 -0.00209 0.00025 0.00829 0.04463 9 R9 -0.00283 -0.00076 -0.00856 0.04682 10 R10 -0.03327 0.03591 -0.00246 0.04893 11 R11 -0.00189 0.00167 0.00635 0.05440 12 R12 -0.00290 -0.00052 0.00770 0.05549 13 R13 0.05036 -0.08471 0.01166 0.05951 14 R14 -0.00113 0.00687 -0.00357 0.06706 15 R15 0.00229 0.00322 -0.00540 0.07303 16 R16 0.00200 0.00000 0.00992 0.07490 17 A1 0.05734 -0.08868 0.00863 0.08076 18 A2 -0.00905 0.02363 0.00708 0.08307 19 A3 -0.03283 0.02897 0.02315 0.08776 20 A4 -0.00090 0.01186 -0.00036 0.09389 21 A5 0.03951 -0.02206 0.00075 0.09587 22 A6 -0.01898 0.01229 -0.00733 0.10780 23 A7 0.02265 -0.03552 -0.00990 0.11231 24 A8 -0.03415 -0.01547 0.00663 0.12534 25 A9 -0.02092 0.02520 -0.01880 0.13060 26 A10 -0.16798 0.12224 -0.04363 0.15962 27 A11 0.02296 -0.02446 0.02936 0.17425 28 A12 0.01205 0.00764 -0.03176 0.24043 29 A13 0.11121 -0.06627 -0.00043 0.35903 30 A14 -0.06697 0.00539 0.00030 0.35980 31 A15 -0.00518 0.00257 -0.00355 0.35983 32 A16 -0.11366 0.09344 0.00113 0.35984 33 A17 0.08275 -0.02224 -0.00009 0.36022 34 A18 -0.07836 -0.01287 0.00003 0.36023 35 A19 0.01589 -0.01332 0.00020 0.36044 36 A20 0.01712 -0.00278 -0.00085 0.36102 37 A21 0.00079 -0.00216 -0.00116 0.36400 38 A22 0.01860 -0.00347 -0.00594 0.37314 39 A23 -0.01130 0.02762 -0.03281 0.38639 40 A24 -0.06042 -0.06166 0.00795 0.39869 41 A25 -0.01919 -0.09557 -0.00522 0.44552 42 A26 0.10668 -0.01195 0.01680 0.44975 43 A27 -0.09263 0.00366 0.000001000.00000 44 A28 -0.15893 0.03853 0.000001000.00000 45 A29 0.08059 0.02134 0.000001000.00000 46 A30 0.07707 -0.00338 0.000001000.00000 47 D1 -0.19698 0.12757 0.000001000.00000 48 D2 -0.24414 0.11446 0.000001000.00000 49 D3 -0.16643 0.09278 0.000001000.00000 50 D4 -0.21359 0.07966 0.000001000.00000 51 D5 -0.26670 0.19654 0.000001000.00000 52 D6 -0.31386 0.18343 0.000001000.00000 53 D7 -0.07751 0.02569 0.000001000.00000 54 D8 0.08954 0.01039 0.000001000.00000 55 D9 -0.01047 0.01912 0.000001000.00000 56 D10 -0.07507 0.01177 0.000001000.00000 57 D11 0.09198 -0.00353 0.000001000.00000 58 D12 -0.00803 0.00519 0.000001000.00000 59 D13 -0.06890 -0.00162 0.000001000.00000 60 D14 0.09815 -0.01692 0.000001000.00000 61 D15 -0.00186 -0.00819 0.000001000.00000 62 D16 0.08136 0.01246 0.000001000.00000 63 D17 0.05137 0.01393 0.000001000.00000 64 D18 -0.10267 0.08741 0.000001000.00000 65 D19 0.13515 0.04632 0.000001000.00000 66 D20 0.10515 0.04779 0.000001000.00000 67 D21 -0.04889 0.12127 0.000001000.00000 68 D22 0.02214 -0.00399 0.000001000.00000 69 D23 0.01304 -0.00158 0.000001000.00000 70 D24 0.01680 -0.01898 0.000001000.00000 71 D25 -0.01284 0.00912 0.000001000.00000 72 D26 -0.02194 0.01154 0.000001000.00000 73 D27 -0.01817 -0.00586 0.000001000.00000 74 D28 0.00139 -0.02033 0.000001000.00000 75 D29 -0.00771 -0.01792 0.000001000.00000 76 D30 -0.00395 -0.03532 0.000001000.00000 77 D31 0.06096 0.08555 0.000001000.00000 78 D32 0.13445 0.15036 0.000001000.00000 79 D33 0.03447 0.05251 0.000001000.00000 80 D34 0.10797 0.11732 0.000001000.00000 81 D35 -0.09761 0.12414 0.000001000.00000 82 D36 -0.02412 0.18895 0.000001000.00000 83 D37 -0.12720 0.07010 0.000001000.00000 84 D38 -0.02433 0.02771 0.000001000.00000 85 D39 -0.01301 0.12836 0.000001000.00000 86 D40 -0.16923 0.06496 0.000001000.00000 87 D41 -0.06635 0.02257 0.000001000.00000 88 D42 -0.05504 0.12322 0.000001000.00000 RFO step: Lambda0=5.110539088D-02 Lambda=-9.34832498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.05421712 RMS(Int)= 0.00177287 Iteration 2 RMS(Cart)= 0.00213970 RMS(Int)= 0.00034918 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00034917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.01936 0.00000 -0.01940 -0.01923 2.73944 R2 4.48567 -0.03487 0.00000 0.20395 0.20391 4.68959 R3 2.04402 -0.00100 0.00000 -0.00237 -0.00237 2.04165 R4 2.03661 -0.00121 0.00000 -0.00213 -0.00213 2.03448 R5 2.55822 -0.01549 0.00000 0.00049 0.00055 2.55877 R6 2.01219 0.00151 0.00000 0.01354 0.01354 2.02573 R7 5.65772 0.03349 0.00000 -0.16736 -0.16733 5.49040 R8 2.03794 -0.00006 0.00000 -0.00047 -0.00047 2.03746 R9 2.03626 -0.00066 0.00000 -0.00174 -0.00174 2.03452 R10 2.60237 -0.01944 0.00000 -0.00904 -0.00922 2.59315 R11 2.04193 -0.00046 0.00000 -0.00198 -0.00198 2.03995 R12 2.03486 -0.00055 0.00000 -0.00087 -0.00087 2.03398 R13 2.81810 0.01698 0.00000 -0.03236 -0.03244 2.78566 R14 2.01240 0.00296 0.00000 0.01858 0.01858 2.03098 R15 2.04703 -0.00106 0.00000 -0.00218 -0.00218 2.04485 R16 2.02946 -0.00353 0.00000 -0.00256 -0.00256 2.02690 A1 1.55443 0.01132 0.00000 -0.01572 -0.01502 1.53941 A2 2.07868 -0.00328 0.00000 -0.00064 -0.00064 2.07804 A3 2.03977 -0.00076 0.00000 0.01919 0.01805 2.05781 A4 1.68044 -0.00393 0.00000 0.01021 0.00989 1.69033 A5 2.06709 -0.00539 0.00000 -0.04136 -0.04120 2.02588 A6 1.97276 0.00228 0.00000 0.01057 0.01048 1.98324 A7 2.10958 0.00715 0.00000 -0.01481 -0.01441 2.09518 A8 1.86595 0.00507 0.00000 0.01487 0.01476 1.88071 A9 1.99109 -0.00064 0.00000 0.02841 0.02799 2.01908 A10 1.18832 0.00027 0.00000 0.05554 0.05579 1.24412 A11 2.15103 0.00134 0.00000 -0.01479 -0.01435 2.13668 A12 2.11834 -0.00279 0.00000 0.00619 0.00625 2.12459 A13 1.91218 -0.00644 0.00000 -0.02979 -0.02944 1.88274 A14 1.82650 0.00081 0.00000 -0.01862 -0.01940 1.80711 A15 1.99079 0.00255 0.00000 0.00686 0.00633 1.99712 A16 1.36127 0.00373 0.00000 0.04195 0.04243 1.40370 A17 1.80356 -0.00925 0.00000 -0.01293 -0.01305 1.79051 A18 1.82400 0.00193 0.00000 -0.02179 -0.02210 1.80190 A19 2.14360 0.00060 0.00000 -0.01251 -0.01244 2.13116 A20 2.11044 -0.00153 0.00000 0.00750 0.00759 2.11804 A21 1.98971 0.00194 0.00000 0.00240 0.00217 1.99188 A22 2.01516 -0.00785 0.00000 0.00476 0.00478 2.01995 A23 2.05347 0.00640 0.00000 0.03280 0.03221 2.08568 A24 1.60476 0.02208 0.00000 0.03475 0.03357 1.63833 A25 1.51030 0.01329 0.00000 -0.02766 -0.02791 1.48239 A26 1.82565 -0.00673 0.00000 -0.00553 -0.00479 1.82087 A27 1.85101 0.00037 0.00000 -0.01571 -0.01597 1.83505 A28 1.88514 0.01357 0.00000 0.04793 0.04777 1.93291 A29 2.16508 -0.01101 0.00000 -0.00524 -0.00615 2.15893 A30 2.09456 -0.00531 0.00000 -0.01242 -0.01309 2.08148 D1 -2.01095 0.00489 0.00000 0.06645 0.06651 -1.94444 D2 0.30570 0.01638 0.00000 0.11142 0.11153 0.41722 D3 -0.32375 0.00654 0.00000 0.06934 0.06944 -0.25431 D4 1.99290 0.01803 0.00000 0.11431 0.11445 2.10735 D5 2.14804 0.00473 0.00000 0.11795 0.11813 2.26617 D6 -1.81850 0.01622 0.00000 0.16292 0.16314 -1.65536 D7 0.92391 0.00545 0.00000 0.01903 0.01906 0.94297 D8 -0.95611 -0.01182 0.00000 -0.02337 -0.02334 -0.97944 D9 3.09669 -0.00195 0.00000 0.00308 0.00307 3.09977 D10 -1.15614 0.00760 0.00000 0.02108 0.02112 -1.13503 D11 -3.03616 -0.00967 0.00000 -0.02132 -0.02128 -3.05744 D12 1.01663 0.00020 0.00000 0.00513 0.00513 1.02177 D13 3.02430 0.00995 0.00000 0.01955 0.01990 3.04421 D14 1.14428 -0.00732 0.00000 -0.02284 -0.02249 1.12179 D15 -1.08610 0.00255 0.00000 0.00361 0.00392 -1.08218 D16 1.86423 -0.02035 0.00000 -0.02966 -0.02907 1.83516 D17 0.12486 -0.01217 0.00000 -0.03047 -0.02998 0.09488 D18 -2.77407 -0.01819 0.00000 -0.02239 -0.02195 -2.79602 D19 -0.39893 -0.03535 0.00000 -0.06990 -0.06972 -0.46865 D20 -2.13831 -0.02718 0.00000 -0.07071 -0.07063 -2.20894 D21 1.24596 -0.03320 0.00000 -0.06262 -0.06260 1.18335 D22 -1.14149 -0.00691 0.00000 -0.00396 -0.00418 -1.14567 D23 0.97505 -0.00476 0.00000 -0.00931 -0.00937 0.96568 D24 3.06156 -0.00579 0.00000 -0.02135 -0.02122 3.04034 D25 0.93472 -0.00369 0.00000 -0.00211 -0.00261 0.93211 D26 3.05126 -0.00155 0.00000 -0.00745 -0.00780 3.04347 D27 -1.14541 -0.00257 0.00000 -0.01950 -0.01965 -1.16506 D28 3.07613 -0.00365 0.00000 -0.02097 -0.02101 3.05512 D29 -1.09051 -0.00151 0.00000 -0.02632 -0.02620 -1.11671 D30 0.99600 -0.00253 0.00000 -0.03836 -0.03805 0.95795 D31 1.75867 -0.01959 0.00000 0.01617 0.01604 1.77471 D32 -0.10839 -0.04721 0.00000 -0.05411 -0.05466 -0.16305 D33 0.04390 -0.01076 0.00000 0.00408 0.00428 0.04818 D34 -1.82316 -0.03838 0.00000 -0.06620 -0.06642 -1.88958 D35 -2.78170 -0.01503 0.00000 0.01378 0.01409 -2.76762 D36 1.63442 -0.04265 0.00000 -0.05650 -0.05661 1.57780 D37 -1.80142 0.00316 0.00000 0.03243 0.03232 -1.76911 D38 0.01781 0.00061 0.00000 0.01872 0.01811 0.03592 D39 2.61310 -0.00484 0.00000 0.07132 0.07124 2.68434 D40 0.32862 0.02079 0.00000 0.09228 0.09242 0.42104 D41 2.14785 0.01824 0.00000 0.07857 0.07821 2.22606 D42 -1.54004 0.01279 0.00000 0.13117 0.13134 -1.40870 Item Value Threshold Converged? Maximum Force 0.047209 0.000450 NO RMS Force 0.014300 0.000300 NO Maximum Displacement 0.181689 0.001800 NO RMS Displacement 0.054534 0.001200 NO Predicted change in Energy=-1.727706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115021 0.183550 -1.323496 2 6 0 -1.740952 0.046054 -0.023190 3 6 0 -0.976511 -0.083373 1.086908 4 6 0 -2.071831 2.606753 1.017583 5 6 0 -1.262159 2.661411 -0.088979 6 6 0 -1.943938 2.521739 -1.388462 7 1 0 -0.061871 0.418685 -1.376779 8 1 0 -2.530139 0.768953 0.037832 9 1 0 -0.574033 1.858587 -0.281443 10 1 0 -3.013547 2.430544 -1.252326 11 1 0 -1.564984 2.927919 -2.305988 12 1 0 -1.453980 -0.460887 -2.116510 13 1 0 0.098414 -0.003748 1.061084 14 1 0 -1.370793 -0.492570 2.001355 15 1 0 -3.133596 2.426635 0.943292 16 1 0 -1.761210 3.023776 1.959979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449651 0.000000 3 C 2.429090 1.354045 0.000000 4 C 3.502577 2.783859 2.905393 0.000000 5 C 2.772269 2.659636 2.999691 1.372237 0.000000 6 C 2.481623 2.834464 3.721556 2.410941 1.474105 7 H 1.080394 2.188691 2.675515 3.815829 2.851130 8 H 2.049017 1.071972 2.059315 2.132479 2.281502 9 H 2.045553 2.171099 2.409478 2.119108 1.074749 10 H 2.942525 2.969186 3.992657 2.463811 2.115192 11 H 2.949461 3.680663 4.574486 3.377302 2.253411 12 H 1.076599 2.172862 3.260733 4.428848 3.727791 13 H 2.682112 2.135743 1.078180 3.395080 3.205757 14 H 3.402527 2.127420 1.076621 3.326419 3.785352 15 H 3.774176 2.922450 3.312670 1.079494 2.150111 16 H 4.389265 3.577737 3.321503 1.076338 2.139764 6 7 8 9 10 6 C 0.000000 7 H 2.822259 0.000000 8 H 2.334567 2.866384 0.000000 9 H 1.881993 1.880262 2.261766 0.000000 10 H 1.082088 3.574277 2.158489 2.687187 0.000000 11 H 1.072587 3.069044 3.329587 2.494842 1.859011 12 H 3.109047 1.805220 2.704037 3.085731 3.396975 13 H 4.068115 2.479378 2.924620 2.392250 4.578422 14 H 4.572243 3.735699 2.605944 3.372526 4.672224 15 H 2.619429 4.341669 1.982908 2.893789 2.198901 16 H 3.390795 4.561601 3.061066 2.791242 3.498453 11 12 13 14 15 11 H 0.000000 12 H 3.395914 0.000000 13 H 4.764319 3.565951 0.000000 14 H 5.503695 4.118827 1.811525 0.000000 15 H 3.642753 4.530042 4.045556 3.570536 0.000000 16 H 4.271554 5.371688 3.664985 3.538195 1.809330 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 1.006232 -1.368644 -0.058064 2 6 0 1.167466 -0.062558 0.549909 3 6 0 1.657964 0.968294 -0.178236 4 6 0 -1.204402 1.339932 0.153504 5 6 0 -1.209377 0.202261 -0.613774 6 6 0 -1.450013 -1.058105 0.111870 7 1 0 1.050937 -1.455835 -1.134006 8 1 0 0.280144 0.147481 1.113529 9 1 0 -0.292118 -0.142288 -1.055373 10 1 0 -1.623836 -0.868146 1.162877 11 1 0 -1.874944 -1.933139 -0.340006 12 1 0 1.412651 -2.219716 0.461133 13 1 0 1.860729 0.885440 -1.233931 14 1 0 2.081280 1.840843 0.289285 15 1 0 -1.322914 1.309150 1.226032 16 1 0 -1.379143 2.309130 -0.280804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6090712 3.1528359 2.1498813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1396219486 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) = -231.387885816 A.U. after 14 cycles Convg = 0.9113D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015518694 0.044884443 -0.010103865 2 6 0.052116626 0.016991368 0.011295675 3 6 -0.010091645 -0.027423099 -0.009893285 4 6 0.018345890 0.038379824 -0.007704206 5 6 -0.061061716 -0.030143602 -0.029024151 6 6 0.000759834 -0.044928288 0.020460813 7 1 0.001885599 -0.011799873 0.001295394 8 1 -0.044027031 -0.050922158 0.008753439 9 1 0.063693701 0.049256210 0.032402601 10 1 -0.002019011 0.007103553 -0.018724257 11 1 0.004086950 -0.005557000 0.002054877 12 1 -0.008833027 0.012061385 -0.004658924 13 1 0.000736080 -0.017362124 -0.006970472 14 1 -0.006525289 0.025826956 0.007914322 15 1 -0.002866477 0.021619356 -0.005616432 16 1 0.009318210 -0.027986952 0.008518469 ------------------------------------------------------------------- Cartesian Forces: Max 0.063693701 RMS 0.025734346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040988243 RMS 0.012217530 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 --- -0.04094 0.00933 0.01450 0.01653 0.02602 Eigenvalues --- 0.04123 0.04475 0.04572 0.04795 0.04900 Eigenvalues --- 0.05452 0.05533 0.06046 0.06805 0.07403 Eigenvalues --- 0.07545 0.08020 0.08238 0.08647 0.09193 Eigenvalues --- 0.09418 0.10878 0.11197 0.12602 0.13003 Eigenvalues --- 0.15870 0.17171 0.23784 0.35903 0.35980 Eigenvalues --- 0.35982 0.35984 0.36022 0.36023 0.36044 Eigenvalues --- 0.36101 0.36400 0.37269 0.38727 0.39918 Eigenvalues --- 0.44605 0.449821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.69197 -0.39907 0.22236 0.19937 0.16995 D1 A10 D21 D39 D32 1 0.14661 0.13907 0.13352 0.13109 0.12586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03861 -0.06450 -0.04659 -0.04094 2 R2 -0.39530 0.69197 0.00796 0.00933 3 R3 0.00236 -0.00148 -0.07328 0.01450 4 R4 0.00193 -0.00296 -0.02453 0.01653 5 R5 -0.04766 0.02598 -0.01804 0.02602 6 R6 -0.00066 -0.00564 -0.01296 0.04123 7 R7 0.42774 -0.39907 -0.00837 0.04475 8 R8 -0.00224 -0.00089 -0.00181 0.04572 9 R9 -0.00314 -0.00158 -0.00765 0.04795 10 R10 -0.03820 0.03416 -0.00488 0.04900 11 R11 -0.00206 0.00155 0.00196 0.05452 12 R12 -0.00318 -0.00161 0.00771 0.05533 13 R13 0.05212 -0.09468 0.00939 0.06046 14 R14 -0.00028 -0.00733 -0.00404 0.06805 15 R15 0.00234 0.00250 0.01008 0.07403 16 R16 0.00165 -0.00025 0.00372 0.07545 17 A1 0.05880 -0.08968 0.00536 0.08020 18 A2 -0.00771 0.02506 -0.00606 0.08238 19 A3 -0.03138 0.02727 0.02076 0.08647 20 A4 -0.00252 0.00926 0.00133 0.09193 21 A5 0.04076 -0.02593 -0.00007 0.09418 22 A6 -0.01822 0.01259 0.00325 0.10878 23 A7 0.01768 -0.01843 -0.01047 0.11197 24 A8 -0.03894 -0.01572 -0.00548 0.12602 25 A9 -0.02182 0.00913 -0.01336 0.13003 26 A10 -0.16361 0.13907 0.03725 0.15870 27 A11 0.02217 -0.01748 0.02051 0.17171 28 A12 0.01263 -0.00466 -0.02505 0.23784 29 A13 0.09771 -0.07328 -0.00050 0.35903 30 A14 -0.06268 0.00404 0.00008 0.35980 31 A15 -0.00262 0.00475 -0.00242 0.35982 32 A16 -0.11200 0.10022 -0.00101 0.35984 33 A17 0.07124 -0.02602 -0.00025 0.36022 34 A18 -0.07371 -0.01332 -0.00010 0.36023 35 A19 0.01736 -0.00967 -0.00050 0.36044 36 A20 0.01748 -0.00986 -0.00072 0.36101 37 A21 0.00195 -0.00039 -0.00001 0.36400 38 A22 0.01355 -0.00108 -0.01017 0.37269 39 A23 -0.01615 0.00977 -0.02118 0.38727 40 A24 -0.06865 -0.05383 0.00513 0.39918 41 A25 -0.00629 -0.07043 -0.00625 0.44605 42 A26 0.09494 -0.01272 0.01049 0.44982 43 A27 -0.08441 -0.00181 0.000001000.00000 44 A28 -0.14571 0.03536 0.000001000.00000 45 A29 0.07022 0.01152 0.000001000.00000 46 A30 0.06977 -0.00445 0.000001000.00000 47 D1 -0.18341 0.14661 0.000001000.00000 48 D2 -0.24356 0.12362 0.000001000.00000 49 D3 -0.15387 0.10822 0.000001000.00000 50 D4 -0.21403 0.08523 0.000001000.00000 51 D5 -0.25720 0.22236 0.000001000.00000 52 D6 -0.31736 0.19937 0.000001000.00000 53 D7 -0.06923 0.02602 0.000001000.00000 54 D8 0.08273 0.00638 0.000001000.00000 55 D9 -0.00416 0.01912 0.000001000.00000 56 D10 -0.06843 0.01124 0.000001000.00000 57 D11 0.08353 -0.00839 0.000001000.00000 58 D12 -0.00336 0.00435 0.000001000.00000 59 D13 -0.06255 0.00141 0.000001000.00000 60 D14 0.08941 -0.01823 0.000001000.00000 61 D15 0.00252 -0.00548 0.000001000.00000 62 D16 0.06224 0.00855 0.000001000.00000 63 D17 0.04538 0.01140 0.000001000.00000 64 D18 -0.11430 0.09724 0.000001000.00000 65 D19 0.13199 0.04484 0.000001000.00000 66 D20 0.11513 0.04768 0.000001000.00000 67 D21 -0.04456 0.13352 0.000001000.00000 68 D22 0.01271 -0.00270 0.000001000.00000 69 D23 0.00824 0.00496 0.000001000.00000 70 D24 0.00994 -0.01079 0.000001000.00000 71 D25 -0.01347 0.01898 0.000001000.00000 72 D26 -0.01795 0.02664 0.000001000.00000 73 D27 -0.01625 0.01089 0.000001000.00000 74 D28 -0.00248 -0.00869 0.000001000.00000 75 D29 -0.00696 -0.00103 0.000001000.00000 76 D30 -0.00526 -0.01678 0.000001000.00000 77 D31 0.04695 0.05878 0.000001000.00000 78 D32 0.14167 0.12586 0.000001000.00000 79 D33 0.03211 0.02786 0.000001000.00000 80 D34 0.12684 0.09494 0.000001000.00000 81 D35 -0.10666 0.10287 0.000001000.00000 82 D36 -0.01194 0.16995 0.000001000.00000 83 D37 -0.11998 0.08296 0.000001000.00000 84 D38 -0.02066 0.04339 0.000001000.00000 85 D39 -0.02004 0.13109 0.000001000.00000 86 D40 -0.17735 0.05965 0.000001000.00000 87 D41 -0.07803 0.02008 0.000001000.00000 88 D42 -0.07741 0.10779 0.000001000.00000 RFO step: Lambda0=3.041530631D-02 Lambda=-8.39648761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.05890088 RMS(Int)= 0.00205992 Iteration 2 RMS(Cart)= 0.00231843 RMS(Int)= 0.00034537 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00034536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73944 0.01215 0.00000 -0.02604 -0.02584 2.71361 R2 4.68959 -0.02900 0.00000 0.19655 0.19662 4.88621 R3 2.04165 -0.00079 0.00000 -0.00282 -0.00282 2.03883 R4 2.03448 -0.00101 0.00000 -0.00276 -0.00276 2.03171 R5 2.55877 -0.01156 0.00000 -0.00164 -0.00140 2.55737 R6 2.02573 -0.00143 0.00000 0.00482 0.00482 2.03055 R7 5.49040 0.02523 0.00000 -0.16189 -0.16196 5.32844 R8 2.03746 -0.00038 0.00000 -0.00179 -0.00179 2.03567 R9 2.03452 -0.00070 0.00000 -0.00268 -0.00268 2.03184 R10 2.59315 -0.01376 0.00000 -0.00893 -0.00911 2.58404 R11 2.03995 -0.00040 0.00000 -0.00237 -0.00237 2.03758 R12 2.03398 -0.00070 0.00000 -0.00203 -0.00203 2.03196 R13 2.78566 0.00833 0.00000 -0.04711 -0.04735 2.73831 R14 2.03098 -0.00182 0.00000 0.00451 0.00451 2.03549 R15 2.04485 -0.00096 0.00000 -0.00314 -0.00314 2.04171 R16 2.02690 -0.00242 0.00000 -0.00219 -0.00219 2.02471 A1 1.53941 0.00836 0.00000 -0.01697 -0.01641 1.52300 A2 2.07804 -0.00291 0.00000 -0.00090 -0.00111 2.07693 A3 2.05781 0.00052 0.00000 0.02231 0.02109 2.07890 A4 1.69033 -0.00282 0.00000 0.01158 0.01143 1.70176 A5 2.02588 -0.00503 0.00000 -0.05049 -0.05031 1.97557 A6 1.98324 0.00172 0.00000 0.01116 0.01089 1.99413 A7 2.09518 0.00643 0.00000 -0.00098 -0.00088 2.09430 A8 1.88071 0.00476 0.00000 0.01686 0.01650 1.89721 A9 2.01908 -0.00152 0.00000 0.01620 0.01573 2.03481 A10 1.24412 0.00178 0.00000 0.07158 0.07203 1.31614 A11 2.13668 0.00068 0.00000 -0.01133 -0.01080 2.12588 A12 2.12459 -0.00212 0.00000 -0.00140 -0.00119 2.12341 A13 1.88274 -0.00511 0.00000 -0.03354 -0.03353 1.84921 A14 1.80711 -0.00118 0.00000 -0.02689 -0.02740 1.77971 A15 1.99712 0.00239 0.00000 0.00956 0.00875 2.00587 A16 1.40370 0.00271 0.00000 0.04574 0.04566 1.44936 A17 1.79051 -0.00699 0.00000 -0.01261 -0.01261 1.77791 A18 1.80190 0.00064 0.00000 -0.02851 -0.02851 1.77339 A19 2.13116 -0.00002 0.00000 -0.01187 -0.01181 2.11935 A20 2.11804 -0.00052 0.00000 0.00533 0.00566 2.12370 A21 1.99188 0.00159 0.00000 0.00448 0.00410 1.99599 A22 2.01995 -0.00633 0.00000 0.00938 0.00885 2.02879 A23 2.08568 0.00385 0.00000 0.01537 0.01433 2.10001 A24 1.63833 0.01958 0.00000 0.04710 0.04614 1.68447 A25 1.48239 0.01262 0.00000 -0.00397 -0.00455 1.47784 A26 1.82087 -0.00531 0.00000 -0.00352 -0.00338 1.81749 A27 1.83505 -0.00194 0.00000 -0.02800 -0.02810 1.80694 A28 1.93291 0.01014 0.00000 0.04280 0.04276 1.97567 A29 2.15893 -0.00840 0.00000 -0.01047 -0.01086 2.14807 A30 2.08148 -0.00363 0.00000 -0.01121 -0.01181 2.06967 D1 -1.94444 0.00606 0.00000 0.08516 0.08492 -1.85952 D2 0.41722 0.01585 0.00000 0.12864 0.12855 0.54578 D3 -0.25431 0.00738 0.00000 0.08895 0.08887 -0.16544 D4 2.10735 0.01717 0.00000 0.13243 0.13251 2.23986 D5 2.26617 0.00686 0.00000 0.14800 0.14814 2.41431 D6 -1.65536 0.01664 0.00000 0.19148 0.19178 -1.46358 D7 0.94297 0.00374 0.00000 0.01575 0.01545 0.95842 D8 -0.97944 -0.00974 0.00000 -0.02747 -0.02758 -1.00703 D9 3.09977 -0.00177 0.00000 0.00177 0.00146 3.10122 D10 -1.13503 0.00576 0.00000 0.01834 0.01829 -1.11674 D11 -3.05744 -0.00773 0.00000 -0.02489 -0.02474 -3.08218 D12 1.02177 0.00025 0.00000 0.00436 0.00430 1.02607 D13 3.04421 0.00767 0.00000 0.01925 0.01950 3.06371 D14 1.12179 -0.00582 0.00000 -0.02398 -0.02353 1.09826 D15 -1.08218 0.00216 0.00000 0.00527 0.00551 -1.07667 D16 1.83516 -0.01613 0.00000 -0.03388 -0.03358 1.80158 D17 0.09488 -0.01084 0.00000 -0.03801 -0.03771 0.05717 D18 -2.79602 -0.01589 0.00000 -0.02360 -0.02342 -2.81943 D19 -0.46865 -0.02962 0.00000 -0.08005 -0.08001 -0.54867 D20 -2.20894 -0.02433 0.00000 -0.08418 -0.08414 -2.29308 D21 1.18335 -0.02938 0.00000 -0.06977 -0.06985 1.11351 D22 -1.14567 -0.00425 0.00000 0.00184 0.00165 -1.14403 D23 0.96568 -0.00340 0.00000 -0.00227 -0.00238 0.96330 D24 3.04034 -0.00415 0.00000 -0.01327 -0.01302 3.02732 D25 0.93211 -0.00214 0.00000 0.00963 0.00903 0.94114 D26 3.04347 -0.00129 0.00000 0.00552 0.00500 3.04846 D27 -1.16506 -0.00204 0.00000 -0.00548 -0.00564 -1.17070 D28 3.05512 -0.00246 0.00000 -0.00964 -0.00951 3.04561 D29 -1.11671 -0.00161 0.00000 -0.01376 -0.01354 -1.13025 D30 0.95795 -0.00236 0.00000 -0.02476 -0.02418 0.93376 D31 1.77471 -0.01648 0.00000 -0.00652 -0.00701 1.76771 D32 -0.16305 -0.04099 0.00000 -0.08944 -0.08987 -0.25292 D33 0.04818 -0.00986 0.00000 -0.02030 -0.02028 0.02790 D34 -1.88958 -0.03437 0.00000 -0.10323 -0.10314 -1.99273 D35 -2.76762 -0.01410 0.00000 -0.01336 -0.01344 -2.78106 D36 1.57780 -0.03861 0.00000 -0.09629 -0.09631 1.48149 D37 -1.76911 0.00353 0.00000 0.04357 0.04322 -1.72589 D38 0.03592 0.00249 0.00000 0.03831 0.03786 0.07378 D39 2.68434 -0.00182 0.00000 0.08085 0.08065 2.76499 D40 0.42104 0.01794 0.00000 0.09601 0.09618 0.51722 D41 2.22606 0.01691 0.00000 0.09075 0.09083 2.31689 D42 -1.40870 0.01259 0.00000 0.13329 0.13362 -1.27508 Item Value Threshold Converged? Maximum Force 0.040988 0.000450 NO RMS Force 0.012218 0.000300 NO Maximum Displacement 0.244739 0.001800 NO RMS Displacement 0.058839 0.001200 NO Predicted change in Energy=-2.637901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108240 0.123509 -1.317875 2 6 0 -1.743176 0.001257 -0.035711 3 6 0 -0.992939 -0.035540 1.089998 4 6 0 -2.047854 2.578559 1.024584 5 6 0 -1.269210 2.686111 -0.094334 6 6 0 -1.954295 2.566376 -1.365580 7 1 0 -0.051992 0.339370 -1.360036 8 1 0 -2.607448 0.639443 -0.016975 9 1 0 -0.505441 1.954331 -0.297741 10 1 0 -3.026215 2.476367 -1.264541 11 1 0 -1.556419 2.951587 -2.282785 12 1 0 -1.471605 -0.466542 -2.139900 13 1 0 0.078079 0.076634 1.062376 14 1 0 -1.385460 -0.411255 2.017807 15 1 0 -3.107034 2.388584 0.956378 16 1 0 -1.726900 2.965239 1.975195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435978 0.000000 3 C 2.415873 1.353304 0.000000 4 C 3.520974 2.803487 2.819688 0.000000 5 C 2.844274 2.726999 2.980999 1.367418 0.000000 6 C 2.585669 2.897060 3.704596 2.392025 1.449049 7 H 1.078903 2.174456 2.651151 3.831951 2.931009 8 H 2.050891 1.074523 2.070659 2.271158 2.446572 9 H 2.180815 2.327047 2.474482 2.125380 1.077135 10 H 3.036019 3.046700 3.998467 2.491531 2.121425 11 H 3.021579 3.713309 4.540496 3.364424 2.223125 12 H 1.075136 2.172601 3.293497 4.429296 3.763579 13 H 2.659915 2.128015 1.077231 3.283390 3.156349 14 H 3.389631 2.124868 1.075204 3.219355 3.750777 15 H 3.781266 2.922957 3.219259 1.078241 2.137783 16 H 4.393459 3.581787 3.213557 1.075265 2.137836 6 7 8 9 10 6 C 0.000000 7 H 2.928881 0.000000 8 H 2.440986 2.902449 0.000000 9 H 1.901067 1.985494 2.495235 0.000000 10 H 1.080427 3.663588 2.259663 2.749823 0.000000 11 H 1.071429 3.152530 3.403611 2.457534 1.850123 12 H 3.167200 1.809138 2.649558 3.191810 3.441480 13 H 4.027944 2.440088 2.948527 2.390849 4.561787 14 H 4.542815 3.708288 2.595681 3.425229 4.669501 15 H 2.598443 4.347221 2.063127 2.920561 2.224122 16 H 3.372177 4.563362 3.186445 2.771306 3.524643 11 12 13 14 15 11 H 0.000000 12 H 3.422166 0.000000 13 H 4.703939 3.598768 0.000000 14 H 5.461962 4.158967 1.814616 0.000000 15 H 3.635046 4.518109 3.937168 3.453917 0.000000 16 H 4.261414 5.364355 3.526362 3.393981 1.809776 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 1.098542 -1.345317 -0.076084 2 6 0 1.215059 -0.056692 0.546737 3 6 0 1.578472 1.019733 -0.188566 4 6 0 -1.204192 1.307376 0.164534 5 6 0 -1.250242 0.172086 -0.596274 6 6 0 -1.465043 -1.069939 0.118553 7 1 0 1.151708 -1.413201 -1.151536 8 1 0 0.387455 0.077239 1.218848 9 1 0 -0.380944 -0.151016 -1.144129 10 1 0 -1.635663 -0.928361 1.175987 11 1 0 -1.848379 -1.954689 -0.348597 12 1 0 1.471745 -2.211441 0.440120 13 1 0 1.736683 0.953597 -1.252061 14 1 0 1.955352 1.915841 0.270798 15 1 0 -1.296615 1.268889 1.238117 16 1 0 -1.376914 2.279657 -0.260946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6010502 3.1109755 2.1360169 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 222.5008261738 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) = -231.414838165 A.U. after 15 cycles Convg = 0.6015D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012500123 0.032576382 -0.001064316 2 6 0.043108443 0.025399117 -0.005130544 3 6 -0.008455167 -0.016399478 -0.001458077 4 6 0.015527465 0.026014657 0.003366916 5 6 -0.052180547 -0.037488713 -0.037752596 6 6 0.000241878 -0.031389366 0.019921285 7 1 0.002145016 -0.011911640 0.001136042 8 1 -0.035674042 -0.049336924 0.007831234 9 1 0.053167375 0.047495144 0.028533019 10 1 -0.001512383 0.007803549 -0.014379646 11 1 0.004722771 -0.008365890 -0.000048662 12 1 -0.009298851 0.013910853 -0.004995157 13 1 0.001188603 -0.014993595 -0.004312353 14 1 -0.006599437 0.022314771 0.005774421 15 1 -0.002747595 0.018248028 -0.003642483 16 1 0.008866593 -0.023876895 0.006220917 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167375 RMS 0.022498364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034428777 RMS 0.010030131 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 --- -0.04444 0.00806 0.01435 0.01669 0.02579 Eigenvalues --- 0.04134 0.04429 0.04779 0.04898 0.05022 Eigenvalues --- 0.05505 0.05637 0.06142 0.06990 0.07456 Eigenvalues --- 0.07703 0.07934 0.08163 0.08455 0.08875 Eigenvalues --- 0.09279 0.10851 0.11326 0.12758 0.12813 Eigenvalues --- 0.15781 0.17077 0.23677 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36023 0.36044 Eigenvalues --- 0.36101 0.36400 0.37265 0.38896 0.39986 Eigenvalues --- 0.44645 0.449781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.67811 -0.41754 0.23082 0.21143 0.15153 D1 A10 D39 D2 D21 1 0.15032 0.14706 0.13744 0.13094 0.12281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04029 -0.07300 -0.02654 -0.04444 2 R2 -0.40432 0.67811 0.03425 0.00806 3 R3 0.00219 -0.00089 -0.06709 0.01435 4 R4 0.00166 -0.00320 -0.00056 0.01669 5 R5 -0.05493 0.03999 -0.01803 0.02579 6 R6 -0.00043 -0.00577 -0.01003 0.04134 7 R7 0.45198 -0.41754 -0.00741 0.04429 8 R8 -0.00259 -0.00087 -0.00572 0.04779 9 R9 -0.00372 -0.00142 -0.00003 0.04898 10 R10 -0.04448 0.04820 -0.00761 0.05022 11 R11 -0.00241 0.00183 0.00179 0.05505 12 R12 -0.00370 -0.00166 0.00580 0.05637 13 R13 0.05278 -0.10047 0.00646 0.06142 14 R14 0.00006 -0.00524 -0.00223 0.06990 15 R15 0.00225 0.00327 0.00977 0.07456 16 R16 0.00119 0.00022 0.00159 0.07703 17 A1 0.06313 -0.08428 0.00369 0.07934 18 A2 -0.00663 0.02664 -0.00428 0.08163 19 A3 -0.02928 0.02206 0.01562 0.08455 20 A4 -0.00482 0.00441 -0.00188 0.08875 21 A5 0.03948 -0.03021 0.00117 0.09279 22 A6 -0.01668 0.01238 -0.00109 0.10851 23 A7 0.01305 -0.01483 -0.00883 0.11326 24 A8 -0.04314 -0.00483 -0.00402 0.12758 25 A9 -0.02242 0.00215 -0.00778 0.12813 26 A10 -0.15654 0.14706 0.02619 0.15781 27 A11 0.02194 -0.01730 0.01299 0.17077 28 A12 0.01328 -0.00639 -0.01631 0.23677 29 A13 0.08229 -0.08104 -0.00016 0.35903 30 A14 -0.06211 0.00454 -0.00001 0.35980 31 A15 0.00078 0.00486 -0.00115 0.35983 32 A16 -0.10751 0.10449 -0.00068 0.35984 33 A17 0.05738 -0.03654 -0.00012 0.36022 34 A18 -0.07200 -0.00522 0.00000 0.36023 35 A19 0.01867 -0.01010 0.00004 0.36044 36 A20 0.01782 -0.01184 -0.00050 0.36101 37 A21 0.00368 0.00076 -0.00030 0.36400 38 A22 0.00899 0.00365 -0.00580 0.37265 39 A23 -0.02008 -0.00281 -0.00786 0.38896 40 A24 -0.07601 -0.03026 0.00429 0.39986 41 A25 0.00939 -0.07194 -0.00029 0.44645 42 A26 0.08294 -0.01409 0.00694 0.44978 43 A27 -0.07725 -0.00440 0.000001000.00000 44 A28 -0.13126 0.04127 0.000001000.00000 45 A29 0.05920 0.00764 0.000001000.00000 46 A30 0.06270 -0.00744 0.000001000.00000 47 D1 -0.16584 0.15032 0.000001000.00000 48 D2 -0.24053 0.13094 0.000001000.00000 49 D3 -0.13660 0.10933 0.000001000.00000 50 D4 -0.21129 0.08995 0.000001000.00000 51 D5 -0.24309 0.23082 0.000001000.00000 52 D6 -0.31778 0.21143 0.000001000.00000 53 D7 -0.05842 0.03305 0.000001000.00000 54 D8 0.07442 0.00737 0.000001000.00000 55 D9 0.00125 0.02444 0.000001000.00000 56 D10 -0.05947 0.01655 0.000001000.00000 57 D11 0.07336 -0.00912 0.000001000.00000 58 D12 0.00020 0.00795 0.000001000.00000 59 D13 -0.05333 0.01189 0.000001000.00000 60 D14 0.07950 -0.01379 0.000001000.00000 61 D15 0.00634 0.00328 0.000001000.00000 62 D16 0.04034 0.00414 0.000001000.00000 63 D17 0.03749 0.01176 0.000001000.00000 64 D18 -0.12966 0.09842 0.000001000.00000 65 D19 0.12716 0.02852 0.000001000.00000 66 D20 0.12431 0.03615 0.000001000.00000 67 D21 -0.04283 0.12281 0.000001000.00000 68 D22 0.00387 0.00269 0.000001000.00000 69 D23 0.00349 0.01095 0.000001000.00000 70 D24 0.00219 -0.00270 0.000001000.00000 71 D25 -0.01280 0.02233 0.000001000.00000 72 D26 -0.01318 0.03059 0.000001000.00000 73 D27 -0.01447 0.01694 0.000001000.00000 74 D28 -0.00616 -0.00380 0.000001000.00000 75 D29 -0.00654 0.00446 0.000001000.00000 76 D30 -0.00784 -0.00918 0.000001000.00000 77 D31 0.02942 0.05195 0.000001000.00000 78 D32 0.14642 0.09416 0.000001000.00000 79 D33 0.02694 0.03199 0.000001000.00000 80 D34 0.14393 0.07419 0.000001000.00000 81 D35 -0.12066 0.10933 0.000001000.00000 82 D36 -0.00367 0.15153 0.000001000.00000 83 D37 -0.10913 0.08605 0.000001000.00000 84 D38 -0.01550 0.04079 0.000001000.00000 85 D39 -0.02595 0.13744 0.000001000.00000 86 D40 -0.18394 0.06273 0.000001000.00000 87 D41 -0.09031 0.01747 0.000001000.00000 88 D42 -0.10077 0.11411 0.000001000.00000 RFO step: Lambda0=1.239615524D-02 Lambda=-7.69044977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.06402861 RMS(Int)= 0.00340558 Iteration 2 RMS(Cart)= 0.00333590 RMS(Int)= 0.00067809 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00067804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71361 0.00359 0.00000 -0.04078 -0.04049 2.67312 R2 4.88621 -0.02360 0.00000 0.12037 0.12040 5.00661 R3 2.03883 -0.00033 0.00000 -0.00194 -0.00194 2.03689 R4 2.03171 -0.00067 0.00000 -0.00281 -0.00281 2.02891 R5 2.55737 -0.00160 0.00000 0.01921 0.01929 2.57666 R6 2.03055 -0.00047 0.00000 0.00677 0.00677 2.03732 R7 5.32844 0.01279 0.00000 -0.18945 -0.18947 5.13897 R8 2.03567 -0.00027 0.00000 -0.00188 -0.00188 2.03379 R9 2.03184 -0.00041 0.00000 -0.00252 -0.00252 2.02932 R10 2.58404 -0.00341 0.00000 0.01161 0.01131 2.59535 R11 2.03758 -0.00029 0.00000 -0.00248 -0.00248 2.03510 R12 2.03196 -0.00044 0.00000 -0.00204 -0.00204 2.02992 R13 2.73831 0.00327 0.00000 -0.05584 -0.05594 2.68237 R14 2.03549 0.00004 0.00000 0.01005 0.01005 2.04554 R15 2.04171 -0.00049 0.00000 -0.00251 -0.00251 2.03920 R16 2.02471 -0.00121 0.00000 -0.00077 -0.00077 2.02393 A1 1.52300 0.00649 0.00000 -0.00652 -0.00612 1.51688 A2 2.07693 -0.00208 0.00000 -0.00078 -0.00098 2.07596 A3 2.07890 0.00086 0.00000 0.02111 0.01989 2.09878 A4 1.70176 -0.00183 0.00000 0.01077 0.01062 1.71238 A5 1.97557 -0.00558 0.00000 -0.06427 -0.06401 1.91156 A6 1.99413 0.00150 0.00000 0.01179 0.01124 2.00537 A7 2.09430 0.00345 0.00000 -0.00054 -0.00078 2.09352 A8 1.89721 0.00577 0.00000 0.03599 0.03533 1.93254 A9 2.03481 -0.00139 0.00000 0.01095 0.00987 2.04469 A10 1.31614 0.00240 0.00000 0.07457 0.07483 1.39098 A11 2.12588 -0.00033 0.00000 -0.01496 -0.01445 2.11143 A12 2.12341 -0.00068 0.00000 0.00305 0.00375 2.12715 A13 1.84921 -0.00367 0.00000 -0.03581 -0.03566 1.81355 A14 1.77971 -0.00245 0.00000 -0.03665 -0.03727 1.74244 A15 2.00587 0.00186 0.00000 0.01082 0.00968 2.01555 A16 1.44936 0.00174 0.00000 0.04362 0.04303 1.49240 A17 1.77791 -0.00471 0.00000 -0.01834 -0.01795 1.75996 A18 1.77339 -0.00043 0.00000 -0.02875 -0.02877 1.74462 A19 2.11935 -0.00088 0.00000 -0.01625 -0.01609 2.10326 A20 2.12370 0.00065 0.00000 0.00964 0.01011 2.13381 A21 1.99599 0.00124 0.00000 0.00698 0.00647 2.00246 A22 2.02879 -0.00311 0.00000 0.02066 0.01936 2.04815 A23 2.10001 0.00013 0.00000 -0.00391 -0.00775 2.09226 A24 1.68447 0.01831 0.00000 0.08926 0.08802 1.77249 A25 1.47784 0.00863 0.00000 -0.00276 -0.00319 1.47466 A26 1.81749 -0.00363 0.00000 0.00006 -0.00016 1.81733 A27 1.80694 -0.00276 0.00000 -0.04129 -0.04130 1.76565 A28 1.97567 0.00805 0.00000 0.04633 0.04625 2.02192 A29 2.14807 -0.00579 0.00000 -0.01098 -0.01175 2.13632 A30 2.06967 -0.00282 0.00000 -0.01230 -0.01307 2.05660 D1 -1.85952 0.00608 0.00000 0.08570 0.08537 -1.77414 D2 0.54578 0.01487 0.00000 0.14723 0.14738 0.69316 D3 -0.16544 0.00752 0.00000 0.09440 0.09412 -0.07132 D4 2.23986 0.01632 0.00000 0.15594 0.15613 2.39599 D5 2.41431 0.00854 0.00000 0.15994 0.15997 2.57428 D6 -1.46358 0.01733 0.00000 0.22148 0.22198 -1.24160 D7 0.95842 0.00309 0.00000 0.02089 0.02074 0.97917 D8 -1.00703 -0.00722 0.00000 -0.02624 -0.02621 -1.03323 D9 3.10122 -0.00104 0.00000 0.00714 0.00698 3.10821 D10 -1.11674 0.00442 0.00000 0.02229 0.02233 -1.09441 D11 -3.08218 -0.00589 0.00000 -0.02484 -0.02462 -3.10680 D12 1.02607 0.00029 0.00000 0.00854 0.00857 1.03464 D13 3.06371 0.00598 0.00000 0.02844 0.02863 3.09234 D14 1.09826 -0.00433 0.00000 -0.01869 -0.01832 1.07994 D15 -1.07667 0.00186 0.00000 0.01469 0.01487 -1.06180 D16 1.80158 -0.01153 0.00000 -0.04172 -0.04172 1.75986 D17 0.05717 -0.00863 0.00000 -0.04510 -0.04486 0.01230 D18 -2.81943 -0.01289 0.00000 -0.04166 -0.04159 -2.86102 D19 -0.54867 -0.02403 0.00000 -0.11722 -0.11722 -0.66589 D20 -2.29308 -0.02113 0.00000 -0.12059 -0.12037 -2.41344 D21 1.11351 -0.02539 0.00000 -0.11715 -0.11709 0.99641 D22 -1.14403 -0.00110 0.00000 0.01725 0.01720 -1.12683 D23 0.96330 -0.00162 0.00000 0.00845 0.00823 0.97153 D24 3.02732 -0.00206 0.00000 -0.00040 -0.00009 3.02723 D25 0.94114 -0.00050 0.00000 0.01999 0.01940 0.96054 D26 3.04846 -0.00102 0.00000 0.01119 0.01044 3.05890 D27 -1.17070 -0.00147 0.00000 0.00234 0.00211 -1.16859 D28 3.04561 -0.00106 0.00000 0.00049 0.00100 3.04660 D29 -1.13025 -0.00158 0.00000 -0.00831 -0.00797 -1.13822 D30 0.93376 -0.00202 0.00000 -0.01716 -0.01629 0.91747 D31 1.76771 -0.01099 0.00000 -0.01310 -0.01384 1.75387 D32 -0.25292 -0.03443 0.00000 -0.15539 -0.15510 -0.40803 D33 0.02790 -0.00653 0.00000 -0.01806 -0.01834 0.00956 D34 -1.99273 -0.02997 0.00000 -0.16034 -0.15960 -2.15233 D35 -2.78106 -0.01045 0.00000 -0.02070 -0.02127 -2.80233 D36 1.48149 -0.03389 0.00000 -0.16299 -0.16253 1.31896 D37 -1.72589 0.00359 0.00000 0.04201 0.04110 -1.68479 D38 0.07378 0.00329 0.00000 0.04111 0.03990 0.11368 D39 2.76499 0.00160 0.00000 0.09367 0.09260 2.85760 D40 0.51722 0.01528 0.00000 0.11264 0.11410 0.63133 D41 2.31689 0.01498 0.00000 0.11174 0.11290 2.42980 D42 -1.27508 0.01329 0.00000 0.16430 0.16561 -1.10947 Item Value Threshold Converged? Maximum Force 0.034429 0.000450 NO RMS Force 0.010030 0.000300 NO Maximum Displacement 0.295681 0.001800 NO RMS Displacement 0.064335 0.001200 NO Predicted change in Energy=-4.017442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109445 0.083661 -1.312392 2 6 0 -1.750621 -0.035502 -0.057141 3 6 0 -1.015982 0.017998 1.090294 4 6 0 -2.017783 2.545587 1.035876 5 6 0 -1.276885 2.698832 -0.110343 6 6 0 -1.962009 2.591853 -1.348888 7 1 0 -0.050447 0.282551 -1.340418 8 1 0 -2.695860 0.482975 -0.060777 9 1 0 -0.415200 2.067110 -0.283917 10 1 0 -3.035877 2.505909 -1.286615 11 1 0 -1.540808 2.940670 -2.269758 12 1 0 -1.494102 -0.438559 -2.167993 13 1 0 0.050185 0.161560 1.059222 14 1 0 -1.410042 -0.315248 2.032025 15 1 0 -3.074176 2.343585 0.981105 16 1 0 -1.677097 2.901048 1.990580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414553 0.000000 3 C 2.405400 1.363512 0.000000 4 C 3.521438 2.815685 2.719425 0.000000 5 C 2.883068 2.775579 2.948978 1.373402 0.000000 6 C 2.649382 2.935352 3.670056 2.385865 1.419449 7 H 1.077877 2.153729 2.628803 3.826031 2.975844 8 H 2.059783 1.078104 2.088818 2.432448 2.631724 9 H 2.339617 2.501151 2.539342 2.130509 1.082452 10 H 3.095011 3.101977 3.989909 2.536150 2.124827 11 H 3.043866 3.714470 4.484128 3.363155 2.188884 12 H 1.073652 2.164245 3.324678 4.409552 3.758235 13 H 2.641092 2.127910 1.076237 3.156045 3.093016 14 H 3.381510 2.135150 1.073868 3.089666 3.700291 15 H 3.771943 2.913728 3.107482 1.076927 2.132537 16 H 4.378302 3.580767 3.091855 1.074187 2.148241 6 7 8 9 10 6 C 0.000000 7 H 2.997835 0.000000 8 H 2.577815 2.945481 0.000000 9 H 1.949907 2.105680 2.785801 0.000000 10 H 1.079100 3.722769 2.389676 2.840052 0.000000 11 H 1.071020 3.185976 3.500572 2.444107 1.841417 12 H 3.173841 1.813565 2.594959 3.315441 3.438573 13 H 3.969162 2.404795 2.983030 2.377336 4.530199 14 H 4.492936 3.685001 2.582693 3.468275 4.649262 15 H 2.593727 4.333621 2.165759 2.957512 2.273845 16 H 3.365832 4.538509 3.330618 2.731515 3.569654 11 12 13 14 15 11 H 0.000000 12 H 3.381083 0.000000 13 H 4.619179 3.627656 0.000000 14 H 5.396613 4.202669 1.818228 0.000000 15 H 3.643602 4.489296 3.811688 3.308046 0.000000 16 H 4.262701 5.336684 3.369825 3.227631 1.811528 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 1.160495 -1.320559 -0.100002 2 6 0 1.254996 -0.062593 0.539962 3 6 0 1.496429 1.059317 -0.196375 4 6 0 -1.187771 1.289204 0.174427 5 6 0 -1.280281 0.139720 -0.571469 6 6 0 -1.467848 -1.079755 0.130338 7 1 0 1.215569 -1.364082 -1.175591 8 1 0 0.530446 0.016753 1.334342 9 1 0 -0.484531 -0.124299 -1.256143 10 1 0 -1.631982 -0.990480 1.193140 11 1 0 -1.801326 -1.975062 -0.353709 12 1 0 1.484975 -2.210387 0.405614 13 1 0 1.606332 1.007041 -1.265709 14 1 0 1.823450 1.976008 0.257418 15 1 0 -1.247854 1.249988 1.248961 16 1 0 -1.351204 2.262528 -0.249610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816043 3.1132023 2.1407577 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 222.2854995513 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) = -231.455280355 A.U. after 15 cycles Convg = 0.6958D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010540212 0.018192662 0.005172689 2 6 0.034098657 0.028258371 -0.012054822 3 6 -0.012912253 0.000379050 0.001502217 4 6 0.016574824 0.008835885 0.007363855 5 6 -0.040165710 -0.041382591 -0.035912825 6 6 0.002778980 -0.018429492 0.017794840 7 1 0.001772734 -0.011343785 0.000330374 8 1 -0.023596955 -0.046513563 0.006555499 9 1 0.036101104 0.048136317 0.022802508 10 1 -0.000518353 0.007892139 -0.009450759 11 1 0.004509092 -0.010352659 -0.001421924 12 1 -0.008976328 0.015175010 -0.004995207 13 1 0.001158976 -0.011809171 -0.001893080 14 1 -0.005880985 0.016160923 0.002794457 15 1 -0.002446717 0.014658318 -0.001818224 16 1 0.008043147 -0.017857416 0.003230401 ------------------------------------------------------------------- Cartesian Forces: Max 0.048136317 RMS 0.018902177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028027868 RMS 0.008154879 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 --- -0.04958 0.00854 0.01622 0.01727 0.02613 Eigenvalues --- 0.04084 0.04353 0.04673 0.05172 0.05271 Eigenvalues --- 0.05555 0.05784 0.06234 0.07195 0.07573 Eigenvalues --- 0.07841 0.07880 0.08175 0.08292 0.08572 Eigenvalues --- 0.09132 0.10731 0.11835 0.12596 0.13069 Eigenvalues --- 0.15702 0.17001 0.23522 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36023 0.36044 Eigenvalues --- 0.36101 0.36400 0.37238 0.39053 0.40012 Eigenvalues --- 0.44700 0.449781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D1 1 0.65564 -0.43679 0.24137 0.22178 0.15981 A10 D39 D2 D36 D21 1 0.15517 0.14454 0.14021 0.13600 0.12016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04017 -0.07938 -0.00519 -0.04958 2 R2 -0.42298 0.65564 0.02103 0.00854 3 R3 0.00201 -0.00128 -0.05689 0.01622 4 R4 0.00123 -0.00294 0.02006 0.01727 5 R5 -0.06069 0.04235 -0.02634 0.02613 6 R6 0.00031 -0.00879 -0.00715 0.04084 7 R7 0.47730 -0.43679 -0.00987 0.04353 8 R8 -0.00315 -0.00131 -0.00605 0.04673 9 R9 -0.00456 -0.00183 -0.00659 0.05172 10 R10 -0.04984 0.05092 -0.00490 0.05271 11 R11 -0.00298 0.00167 0.00090 0.05555 12 R12 -0.00448 -0.00221 0.00508 0.05784 13 R13 0.05107 -0.10614 0.00356 0.06234 14 R14 0.00139 -0.01122 0.00159 0.07195 15 R15 0.00212 0.00254 0.00895 0.07573 16 R16 0.00077 0.00050 -0.00066 0.07841 17 A1 0.07180 -0.07688 0.00365 0.07880 18 A2 -0.00618 0.02644 0.00152 0.08175 19 A3 -0.02624 0.01783 0.01056 0.08292 20 A4 -0.00751 -0.00154 -0.00199 0.08572 21 A5 0.03356 -0.03258 -0.00071 0.09132 22 A6 -0.01446 0.01023 -0.00186 0.10731 23 A7 0.00847 -0.00787 -0.00696 0.11835 24 A8 -0.04466 0.00264 -0.00337 0.12596 25 A9 -0.02172 -0.00730 -0.00342 0.13069 26 A10 -0.14583 0.15517 0.01603 0.15702 27 A11 0.02108 -0.01687 0.00736 0.17001 28 A12 0.01392 -0.00938 -0.00995 0.23522 29 A13 0.06258 -0.08572 -0.00028 0.35903 30 A14 -0.06486 0.00745 -0.00007 0.35980 31 A15 0.00457 0.00511 -0.00060 0.35983 32 A16 -0.10146 0.11022 -0.00017 0.35984 33 A17 0.04022 -0.04397 -0.00017 0.36022 34 A18 -0.07282 0.00265 0.00001 0.36023 35 A19 0.01865 -0.01029 -0.00056 0.36044 36 A20 0.01946 -0.01508 -0.00011 0.36101 37 A21 0.00563 0.00208 0.00068 0.36400 38 A22 0.00600 0.00775 -0.00609 0.37238 39 A23 -0.02231 -0.01411 -0.00199 0.39053 40 A24 -0.07679 -0.01459 0.00316 0.40012 41 A25 0.02737 -0.06291 0.00044 0.44700 42 A26 0.07056 -0.01792 0.00258 0.44978 43 A27 -0.07320 -0.00606 0.000001000.00000 44 A28 -0.11434 0.03961 0.000001000.00000 45 A29 0.04812 0.00505 0.000001000.00000 46 A30 0.05506 -0.00954 0.000001000.00000 47 D1 -0.14449 0.15981 0.000001000.00000 48 D2 -0.23380 0.14021 0.000001000.00000 49 D3 -0.11365 0.11621 0.000001000.00000 50 D4 -0.20295 0.09661 0.000001000.00000 51 D5 -0.22275 0.24137 0.000001000.00000 52 D6 -0.31206 0.22178 0.000001000.00000 53 D7 -0.04564 0.02920 0.000001000.00000 54 D8 0.06503 0.00322 0.000001000.00000 55 D9 0.00743 0.02344 0.000001000.00000 56 D10 -0.04882 0.01273 0.000001000.00000 57 D11 0.06185 -0.01325 0.000001000.00000 58 D12 0.00425 0.00697 0.000001000.00000 59 D13 -0.04131 0.01407 0.000001000.00000 60 D14 0.06936 -0.01191 0.000001000.00000 61 D15 0.01176 0.00831 0.000001000.00000 62 D16 0.01367 -0.00135 0.000001000.00000 63 D17 0.02635 0.00795 0.000001000.00000 64 D18 -0.15352 0.10296 0.000001000.00000 65 D19 0.11587 0.01585 0.000001000.00000 66 D20 0.12854 0.02516 0.000001000.00000 67 D21 -0.05133 0.12016 0.000001000.00000 68 D22 -0.00167 0.00194 0.000001000.00000 69 D23 0.00032 0.00993 0.000001000.00000 70 D24 -0.00416 -0.00021 0.000001000.00000 71 D25 -0.01066 0.01855 0.000001000.00000 72 D26 -0.00867 0.02654 0.000001000.00000 73 D27 -0.01314 0.01641 0.000001000.00000 74 D28 -0.00928 -0.00216 0.000001000.00000 75 D29 -0.00730 0.00584 0.000001000.00000 76 D30 -0.01177 -0.00430 0.000001000.00000 77 D31 0.00823 0.03560 0.000001000.00000 78 D32 0.14213 0.06412 0.000001000.00000 79 D33 0.02039 0.02247 0.000001000.00000 80 D34 0.15430 0.05099 0.000001000.00000 81 D35 -0.14108 0.10748 0.000001000.00000 82 D36 -0.00717 0.13600 0.000001000.00000 83 D37 -0.09605 0.09795 0.000001000.00000 84 D38 -0.00616 0.04868 0.000001000.00000 85 D39 -0.02706 0.14454 0.000001000.00000 86 D40 -0.19030 0.07166 0.000001000.00000 87 D41 -0.10041 0.02239 0.000001000.00000 88 D42 -0.12131 0.11825 0.000001000.00000 RFO step: Lambda0=5.372978255D-04 Lambda=-6.48259245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.06724842 RMS(Int)= 0.01030529 Iteration 2 RMS(Cart)= 0.00902042 RMS(Int)= 0.00150579 Iteration 3 RMS(Cart)= 0.00015371 RMS(Int)= 0.00149857 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00149857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67312 -0.00239 0.00000 -0.04217 -0.04161 2.63151 R2 5.00661 -0.01642 0.00000 -0.12526 -0.12574 4.88086 R3 2.03689 -0.00036 0.00000 -0.00252 -0.00252 2.03438 R4 2.02891 -0.00018 0.00000 -0.00113 -0.00113 2.02778 R5 2.57666 0.00068 0.00000 0.01549 0.01495 2.59162 R6 2.03732 -0.00170 0.00000 0.00235 0.00235 2.03968 R7 5.13897 -0.00030 0.00000 -0.15726 -0.15673 4.98223 R8 2.03379 -0.00037 0.00000 -0.00273 -0.00273 2.03106 R9 2.02932 -0.00041 0.00000 -0.00315 -0.00315 2.02617 R10 2.59535 -0.00003 0.00000 0.00815 0.00752 2.60288 R11 2.03510 -0.00026 0.00000 -0.00351 -0.00351 2.03159 R12 2.02992 -0.00049 0.00000 -0.00283 -0.00283 2.02709 R13 2.68237 -0.00164 0.00000 -0.04803 -0.04755 2.63482 R14 2.04554 -0.00301 0.00000 -0.00118 -0.00118 2.04435 R15 2.03920 -0.00066 0.00000 -0.00505 -0.00505 2.03415 R16 2.02393 -0.00038 0.00000 0.00059 0.00059 2.02452 A1 1.51688 0.00432 0.00000 0.02304 0.02202 1.53890 A2 2.07596 -0.00121 0.00000 -0.00456 -0.00432 2.07164 A3 2.09878 0.00119 0.00000 0.01716 0.01711 2.11590 A4 1.71238 -0.00156 0.00000 0.00333 0.00341 1.71580 A5 1.91156 -0.00514 0.00000 -0.06825 -0.06758 1.84398 A6 2.00537 0.00106 0.00000 0.00732 0.00641 2.01178 A7 2.09352 0.00279 0.00000 0.01136 0.01018 2.10370 A8 1.93254 0.00578 0.00000 0.05531 0.05447 1.98701 A9 2.04469 -0.00275 0.00000 -0.00835 -0.01062 2.03407 A10 1.39098 0.00403 0.00000 0.05305 0.05318 1.44415 A11 2.11143 -0.00106 0.00000 -0.01595 -0.01614 2.09530 A12 2.12715 -0.00002 0.00000 0.00528 0.00628 2.13343 A13 1.81355 -0.00340 0.00000 -0.02288 -0.02266 1.79089 A14 1.74244 -0.00228 0.00000 -0.03882 -0.03915 1.70329 A15 2.01555 0.00143 0.00000 0.01232 0.01156 2.02711 A16 1.49240 0.00202 0.00000 0.02529 0.02354 1.51593 A17 1.75996 -0.00383 0.00000 -0.01771 -0.01621 1.74375 A18 1.74462 -0.00003 0.00000 -0.02152 -0.02171 1.72290 A19 2.10326 -0.00133 0.00000 -0.01864 -0.01876 2.08450 A20 2.13381 0.00076 0.00000 0.01145 0.01216 2.14596 A21 2.00246 0.00109 0.00000 0.01093 0.01048 2.01294 A22 2.04815 -0.00097 0.00000 0.03091 0.02792 2.07607 A23 2.09226 -0.00311 0.00000 -0.03286 -0.04128 2.05098 A24 1.77249 0.01565 0.00000 0.13169 0.13098 1.90347 A25 1.47466 0.00650 0.00000 0.03192 0.03193 1.50658 A26 1.81733 -0.00316 0.00000 -0.00171 -0.00352 1.81381 A27 1.76565 -0.00312 0.00000 -0.05179 -0.05099 1.71466 A28 2.02192 0.00493 0.00000 0.02710 0.02734 2.04926 A29 2.13632 -0.00315 0.00000 -0.00837 -0.00847 2.12786 A30 2.05660 -0.00168 0.00000 -0.00823 -0.00889 2.04771 D1 -1.77414 0.00707 0.00000 0.06847 0.06818 -1.70596 D2 0.69316 0.01401 0.00000 0.14609 0.14715 0.84031 D3 -0.07132 0.00764 0.00000 0.08489 0.08403 0.01272 D4 2.39599 0.01458 0.00000 0.16250 0.16300 2.55899 D5 2.57428 0.01027 0.00000 0.13155 0.13129 2.70557 D6 -1.24160 0.01721 0.00000 0.20917 0.21026 -1.03134 D7 0.97917 0.00173 0.00000 0.00809 0.00916 0.98833 D8 -1.03323 -0.00483 0.00000 -0.02726 -0.02655 -1.05978 D9 3.10821 -0.00039 0.00000 0.00457 0.00481 3.11302 D10 -1.09441 0.00240 0.00000 0.00957 0.01032 -1.08408 D11 -3.10680 -0.00416 0.00000 -0.02578 -0.02539 -3.13219 D12 1.03464 0.00028 0.00000 0.00605 0.00597 1.04060 D13 3.09234 0.00388 0.00000 0.02499 0.02516 3.11750 D14 1.07994 -0.00268 0.00000 -0.01037 -0.01055 1.06939 D15 -1.06180 0.00176 0.00000 0.02146 0.02080 -1.04100 D16 1.75986 -0.00822 0.00000 -0.05569 -0.05633 1.70352 D17 0.01230 -0.00665 0.00000 -0.06080 -0.06118 -0.04887 D18 -2.86102 -0.00847 0.00000 -0.07008 -0.07062 -2.93164 D19 -0.66589 -0.01891 0.00000 -0.16208 -0.16161 -0.82750 D20 -2.41344 -0.01734 0.00000 -0.16719 -0.16646 -2.57990 D21 0.99641 -0.01916 0.00000 -0.17647 -0.17590 0.82051 D22 -1.12683 0.00076 0.00000 0.02806 0.02867 -1.09816 D23 0.97153 -0.00032 0.00000 0.01315 0.01320 0.98473 D24 3.02723 -0.00033 0.00000 0.01280 0.01331 3.04053 D25 0.96054 0.00063 0.00000 0.02279 0.02283 0.98337 D26 3.05890 -0.00045 0.00000 0.00788 0.00736 3.06626 D27 -1.16859 -0.00045 0.00000 0.00753 0.00747 -1.16112 D28 3.04660 0.00015 0.00000 0.01352 0.01432 3.06092 D29 -1.13822 -0.00093 0.00000 -0.00138 -0.00115 -1.13937 D30 0.91747 -0.00093 0.00000 -0.00173 -0.00104 0.91643 D31 1.75387 -0.00820 0.00000 -0.04933 -0.05018 1.70369 D32 -0.40803 -0.02803 0.00000 -0.25007 -0.24702 -0.65505 D33 0.00956 -0.00490 0.00000 -0.04312 -0.04437 -0.03480 D34 -2.15233 -0.02473 0.00000 -0.24386 -0.24121 -2.39354 D35 -2.80233 -0.00697 0.00000 -0.05871 -0.06061 -2.86294 D36 1.31896 -0.02679 0.00000 -0.25944 -0.25745 1.06151 D37 -1.68479 0.00453 0.00000 0.03997 0.03846 -1.64634 D38 0.11368 0.00417 0.00000 0.05359 0.05137 0.16505 D39 2.85760 0.00418 0.00000 0.08139 0.07889 2.93649 D40 0.63133 0.01354 0.00000 0.13632 0.14067 0.77200 D41 2.42980 0.01318 0.00000 0.14993 0.15359 2.58339 D42 -1.10947 0.01319 0.00000 0.17773 0.18111 -0.92836 Item Value Threshold Converged? Maximum Force 0.028028 0.000450 NO RMS Force 0.008155 0.000300 NO Maximum Displacement 0.301256 0.001800 NO RMS Displacement 0.071120 0.001200 NO Predicted change in Energy=-5.037467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133929 0.100930 -1.315905 2 6 0 -1.760645 -0.047494 -0.081258 3 6 0 -1.042510 0.060631 1.082099 4 6 0 -1.987135 2.521784 1.043905 5 6 0 -1.283092 2.692919 -0.127513 6 6 0 -1.950932 2.550997 -1.343195 7 1 0 -0.074358 0.290022 -1.338350 8 1 0 -2.773964 0.323557 -0.058832 9 1 0 -0.312285 2.221172 -0.200565 10 1 0 -3.023612 2.466695 -1.312490 11 1 0 -1.507532 2.850435 -2.271356 12 1 0 -1.537795 -0.348815 -2.202511 13 1 0 0.020290 0.216618 1.046039 14 1 0 -1.445271 -0.230943 2.032040 15 1 0 -3.041219 2.314744 1.001316 16 1 0 -1.622161 2.850778 1.997437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392536 0.000000 3 C 2.400084 1.371425 0.000000 4 C 3.486718 2.813979 2.636484 0.000000 5 C 2.855334 2.782096 2.906885 1.377383 0.000000 6 C 2.582841 2.894970 3.592938 2.387554 1.394287 7 H 1.076546 2.130202 2.616966 3.783466 2.949758 8 H 2.078343 1.079350 2.090164 2.582117 2.800230 9 H 2.532689 2.694221 2.616561 2.108127 1.081826 10 H 3.027831 3.071183 3.930390 2.574862 2.117725 11 H 2.934662 3.641234 4.386902 3.365856 2.161306 12 H 1.073055 2.154105 3.346881 4.356772 3.690885 13 H 2.631423 2.124213 1.074791 3.056722 3.034484 14 H 3.378729 2.144561 1.072203 2.974481 3.638535 15 H 3.729376 2.896896 3.013701 1.075069 2.123272 16 H 4.333391 3.569332 2.993119 1.072691 2.157615 6 7 8 9 10 6 C 0.000000 7 H 2.938292 0.000000 8 H 2.699714 2.987668 0.000000 9 H 2.024735 2.253997 3.111413 0.000000 10 H 1.076426 3.665607 2.495400 2.940740 0.000000 11 H 1.071330 3.078993 3.589459 2.472400 1.834443 12 H 3.052543 1.815636 2.564284 3.480589 3.305584 13 H 3.878593 2.387395 3.006664 2.383876 4.459915 14 H 4.403078 3.675641 2.538630 3.504433 4.577586 15 H 2.596397 4.286701 2.271600 2.983347 2.318857 16 H 3.370131 4.481143 3.455682 2.635032 3.614859 11 12 13 14 15 11 H 0.000000 12 H 3.200134 0.000000 13 H 4.502925 3.646974 0.000000 14 H 5.293201 4.237201 1.822190 0.000000 15 H 3.653703 4.429373 3.711735 3.176471 0.000000 16 H 4.270332 5.280538 3.246784 3.086988 1.814749 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 1.157643 -1.295208 -0.124410 2 6 0 1.273608 -0.066485 0.520531 3 6 0 1.423169 1.088845 -0.203107 4 6 0 -1.177485 1.275162 0.187959 5 6 0 -1.293459 0.109968 -0.537340 6 6 0 -1.403833 -1.101240 0.144444 7 1 0 1.199700 -1.320533 -1.199836 8 1 0 0.696605 0.005224 1.429883 9 1 0 -0.632009 -0.019911 -1.383486 10 1 0 -1.549935 -1.058615 1.210056 11 1 0 -1.679723 -2.008612 -0.353862 12 1 0 1.431859 -2.209228 0.366325 13 1 0 1.496951 1.047106 -1.274550 14 1 0 1.702030 2.017854 0.253837 15 1 0 -1.206507 1.234085 1.261851 16 1 0 -1.336835 2.246373 -0.238683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592219 3.2198325 2.1903227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4263460830 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) = -231.505688068 A.U. after 14 cycles Convg = 0.9659D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009173465 0.015352621 0.000249837 2 6 0.020994149 0.022501391 0.000327189 3 6 -0.015884449 0.008874203 -0.002712917 4 6 0.015302894 -0.000208399 0.001811227 5 6 -0.023478674 -0.035412335 -0.012863340 6 6 0.008310596 -0.017154421 0.007070884 7 1 0.001382338 -0.009039986 -0.000911865 8 1 -0.012207612 -0.040194496 0.002778002 9 1 0.018559067 0.044279360 0.011254841 10 1 -0.000508672 0.005690419 -0.006173798 11 1 0.003056056 -0.008433132 -0.001065173 12 1 -0.007500115 0.013357271 -0.003121548 13 1 0.001460953 -0.008773121 0.000381469 14 1 -0.004733043 0.010536699 0.001232560 15 1 -0.002815557 0.011438722 0.000339565 16 1 0.007235533 -0.012814796 0.001403068 ------------------------------------------------------------------- Cartesian Forces: Max 0.044279360 RMS 0.014056479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021135030 RMS 0.006511005 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04924 0.00907 0.01558 0.01772 0.02424 Eigenvalues --- 0.03944 0.04266 0.04602 0.05361 0.05496 Eigenvalues --- 0.05711 0.05969 0.06331 0.07332 0.07684 Eigenvalues --- 0.07843 0.07942 0.08161 0.08190 0.08397 Eigenvalues --- 0.08978 0.10613 0.12301 0.12634 0.13593 Eigenvalues --- 0.15648 0.17036 0.23339 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36024 0.36044 Eigenvalues --- 0.36101 0.36400 0.37224 0.39200 0.39944 Eigenvalues --- 0.44724 0.449771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D1 1 0.65981 -0.43376 0.24091 0.21769 0.16071 A10 D39 D36 D2 D21 1 0.15690 0.14346 0.14276 0.13749 0.12655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03685 -0.07723 -0.00230 -0.04924 2 R2 -0.47102 0.65981 0.01335 0.00907 3 R3 0.00166 -0.00126 -0.05350 0.01558 4 R4 0.00095 -0.00297 0.00653 0.01772 5 R5 -0.06407 0.04162 -0.01142 0.02424 6 R6 0.00075 -0.00947 -0.00223 0.03944 7 R7 0.49185 -0.43376 0.01068 0.04266 8 R8 -0.00391 -0.00115 -0.00416 0.04602 9 R9 -0.00556 -0.00170 -0.00566 0.05361 10 R10 -0.05334 0.05001 0.00161 0.05496 11 R11 -0.00383 0.00197 0.00001 0.05711 12 R12 -0.00541 -0.00216 -0.00298 0.05969 13 R13 0.04712 -0.10443 0.00096 0.06331 14 R14 0.00148 -0.01207 0.00321 0.07332 15 R15 0.00145 0.00269 0.00543 0.07684 16 R16 0.00062 0.00044 -0.00123 0.07843 17 A1 0.08534 -0.07303 0.00211 0.07942 18 A2 -0.00727 0.02399 -0.00333 0.08161 19 A3 -0.02266 0.01541 0.00429 0.08190 20 A4 -0.01019 -0.00375 -0.00080 0.08397 21 A5 0.02226 -0.03131 -0.00010 0.08978 22 A6 -0.01273 0.00853 -0.00174 0.10613 23 A7 0.00823 -0.00821 0.00062 0.12301 24 A8 -0.03937 0.00142 -0.00446 0.12634 25 A9 -0.02077 -0.00594 -0.00186 0.13593 26 A10 -0.13693 0.15690 0.00934 0.15648 27 A11 0.02004 -0.01574 0.00442 0.17036 28 A12 0.01368 -0.00927 -0.00510 0.23339 29 A13 0.04718 -0.08667 -0.00016 0.35903 30 A14 -0.07107 0.00903 -0.00008 0.35980 31 A15 0.00776 0.00381 -0.00008 0.35983 32 A16 -0.09627 0.11118 -0.00006 0.35984 33 A17 0.02527 -0.04600 -0.00007 0.36022 34 A18 -0.07558 0.00554 0.00039 0.36024 35 A19 0.01674 -0.00906 -0.00019 0.36044 36 A20 0.02103 -0.01547 -0.00005 0.36101 37 A21 0.00778 0.00168 0.00045 0.36400 38 A22 0.00888 0.00741 -0.00465 0.37224 39 A23 -0.02297 -0.01351 -0.00643 0.39200 40 A24 -0.06295 -0.01603 0.00298 0.39944 41 A25 0.04640 -0.06207 -0.00159 0.44724 42 A26 0.06229 -0.02067 0.00462 0.44977 43 A27 -0.07651 -0.00388 0.000001000.00000 44 A28 -0.10309 0.03867 0.000001000.00000 45 A29 0.04113 0.00453 0.000001000.00000 46 A30 0.05001 -0.01103 0.000001000.00000 47 D1 -0.12572 0.16071 0.000001000.00000 48 D2 -0.22123 0.13749 0.000001000.00000 49 D3 -0.09087 0.11754 0.000001000.00000 50 D4 -0.18638 0.09432 0.000001000.00000 51 D5 -0.20181 0.24091 0.000001000.00000 52 D6 -0.29732 0.21769 0.000001000.00000 53 D7 -0.03535 0.02265 0.000001000.00000 54 D8 0.05613 -0.00083 0.000001000.00000 55 D9 0.01120 0.01907 0.000001000.00000 56 D10 -0.04027 0.00944 0.000001000.00000 57 D11 0.05121 -0.01404 0.000001000.00000 58 D12 0.00628 0.00586 0.000001000.00000 59 D13 -0.02954 0.01182 0.000001000.00000 60 D14 0.06194 -0.01166 0.000001000.00000 61 D15 0.01701 0.00825 0.000001000.00000 62 D16 -0.01090 -0.00404 0.000001000.00000 63 D17 0.01240 0.00712 0.000001000.00000 64 D18 -0.18144 0.10508 0.000001000.00000 65 D19 0.09270 0.01743 0.000001000.00000 66 D20 0.11599 0.02859 0.000001000.00000 67 D21 -0.07784 0.12655 0.000001000.00000 68 D22 -0.00192 0.00083 0.000001000.00000 69 D23 -0.00035 0.00886 0.000001000.00000 70 D24 -0.00650 -0.00005 0.000001000.00000 71 D25 -0.00769 0.01553 0.000001000.00000 72 D26 -0.00612 0.02356 0.000001000.00000 73 D27 -0.01228 0.01465 0.000001000.00000 74 D28 -0.00985 -0.00143 0.000001000.00000 75 D29 -0.00828 0.00660 0.000001000.00000 76 D30 -0.01444 -0.00230 0.000001000.00000 77 D31 -0.01449 0.02905 0.000001000.00000 78 D32 0.11274 0.06482 0.000001000.00000 79 D33 0.01001 0.01967 0.000001000.00000 80 D34 0.13724 0.05544 0.000001000.00000 81 D35 -0.16609 0.10699 0.000001000.00000 82 D36 -0.03885 0.14276 0.000001000.00000 83 D37 -0.08168 0.10050 0.000001000.00000 84 D38 0.00635 0.04737 0.000001000.00000 85 D39 -0.02095 0.14346 0.000001000.00000 86 D40 -0.18594 0.06744 0.000001000.00000 87 D41 -0.09791 0.01431 0.000001000.00000 88 D42 -0.12522 0.11040 0.000001000.00000 RFO step: Lambda0=1.069903540D-04 Lambda=-5.14116896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.07019358 RMS(Int)= 0.00431310 Iteration 2 RMS(Cart)= 0.00388902 RMS(Int)= 0.00088038 Iteration 3 RMS(Cart)= 0.00001461 RMS(Int)= 0.00088020 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63151 0.00284 0.00000 -0.01761 -0.01723 2.61429 R2 4.88086 -0.01503 0.00000 -0.18675 -0.18705 4.69381 R3 2.03438 -0.00021 0.00000 -0.00202 -0.00202 2.03236 R4 2.02778 -0.00020 0.00000 -0.00119 -0.00119 2.02659 R5 2.59162 -0.00240 0.00000 0.00064 0.00037 2.59199 R6 2.03968 -0.00230 0.00000 -0.00307 -0.00307 2.03661 R7 4.98223 -0.00559 0.00000 -0.16063 -0.16031 4.82193 R8 2.03106 0.00016 0.00000 -0.00066 -0.00066 2.03041 R9 2.02617 0.00000 0.00000 -0.00156 -0.00156 2.02461 R10 2.60288 -0.00170 0.00000 -0.00211 -0.00252 2.60036 R11 2.03159 0.00054 0.00000 -0.00009 -0.00009 2.03150 R12 2.02709 -0.00022 0.00000 -0.00202 -0.00202 2.02507 R13 2.63482 0.00236 0.00000 -0.02338 -0.02314 2.61168 R14 2.04435 -0.00341 0.00000 -0.00720 -0.00720 2.03715 R15 2.03415 -0.00011 0.00000 -0.00309 -0.00309 2.03106 R16 2.02452 -0.00017 0.00000 0.00058 0.00058 2.02510 A1 1.53890 0.00389 0.00000 0.03770 0.03696 1.57586 A2 2.07164 -0.00056 0.00000 0.00086 0.00089 2.07253 A3 2.11590 0.00072 0.00000 0.00749 0.00817 2.12407 A4 1.71580 -0.00230 0.00000 -0.01320 -0.01332 1.70248 A5 1.84398 -0.00388 0.00000 -0.05477 -0.05449 1.78949 A6 2.01178 0.00077 0.00000 0.00473 0.00366 2.01544 A7 2.10370 0.00155 0.00000 0.00871 0.00689 2.11059 A8 1.98701 0.00323 0.00000 0.03483 0.03492 2.02193 A9 2.03407 -0.00140 0.00000 -0.00800 -0.00858 2.02549 A10 1.44415 0.00483 0.00000 0.05608 0.05609 1.50024 A11 2.09530 -0.00053 0.00000 -0.00793 -0.00802 2.08728 A12 2.13343 -0.00029 0.00000 -0.00079 -0.00017 2.13326 A13 1.79089 -0.00414 0.00000 -0.03124 -0.03122 1.75968 A14 1.70329 -0.00071 0.00000 -0.01912 -0.01918 1.68410 A15 2.02711 0.00077 0.00000 0.00677 0.00624 2.03335 A16 1.51593 0.00261 0.00000 0.02929 0.02802 1.54396 A17 1.74375 -0.00370 0.00000 -0.02138 -0.02048 1.72327 A18 1.72290 0.00048 0.00000 -0.01087 -0.01081 1.71210 A19 2.08450 -0.00037 0.00000 -0.00612 -0.00636 2.07814 A20 2.14596 -0.00028 0.00000 -0.00126 -0.00058 2.14538 A21 2.01294 0.00076 0.00000 0.00766 0.00736 2.02030 A22 2.07607 0.00024 0.00000 0.02623 0.02296 2.09903 A23 2.05098 -0.00171 0.00000 -0.02851 -0.03210 2.01887 A24 1.90347 0.00835 0.00000 0.07969 0.07976 1.98323 A25 1.50658 0.00584 0.00000 0.05022 0.05001 1.55660 A26 1.81381 -0.00441 0.00000 -0.02719 -0.02833 1.78547 A27 1.71466 -0.00159 0.00000 -0.03137 -0.03079 1.68387 A28 2.04926 0.00238 0.00000 0.01186 0.01225 2.06152 A29 2.12786 -0.00130 0.00000 -0.00256 -0.00211 2.12575 A30 2.04771 -0.00100 0.00000 -0.00574 -0.00662 2.04109 D1 -1.70596 0.00718 0.00000 0.08084 0.08090 -1.62507 D2 0.84031 0.01242 0.00000 0.13845 0.13903 0.97934 D3 0.01272 0.00666 0.00000 0.08650 0.08615 0.09887 D4 2.55899 0.01190 0.00000 0.14412 0.14429 2.70328 D5 2.70557 0.00921 0.00000 0.12073 0.12066 2.82623 D6 -1.03134 0.01445 0.00000 0.17834 0.17880 -0.85254 D7 0.98833 0.00050 0.00000 0.00247 0.00251 0.99084 D8 -1.05978 -0.00314 0.00000 -0.02060 -0.02002 -1.07980 D9 3.11302 -0.00007 0.00000 0.00600 0.00572 3.11874 D10 -1.08408 0.00059 0.00000 -0.00344 -0.00318 -1.08726 D11 -3.13219 -0.00306 0.00000 -0.02651 -0.02571 3.12529 D12 1.04060 0.00002 0.00000 0.00009 0.00004 1.04064 D13 3.11750 0.00194 0.00000 0.01450 0.01389 3.13139 D14 1.06939 -0.00171 0.00000 -0.00857 -0.00864 1.06075 D15 -1.04100 0.00137 0.00000 0.01803 0.01711 -1.02389 D16 1.70352 -0.00830 0.00000 -0.07597 -0.07639 1.62714 D17 -0.04887 -0.00626 0.00000 -0.07173 -0.07204 -0.12091 D18 -2.93164 -0.00611 0.00000 -0.06364 -0.06405 -2.99569 D19 -0.82750 -0.01520 0.00000 -0.14906 -0.14874 -0.97624 D20 -2.57990 -0.01316 0.00000 -0.14483 -0.14439 -2.72429 D21 0.82051 -0.01301 0.00000 -0.13673 -0.13640 0.68411 D22 -1.09816 0.00031 0.00000 0.01744 0.01864 -1.07952 D23 0.98473 0.00025 0.00000 0.01543 0.01590 1.00063 D24 3.04053 0.00020 0.00000 0.01477 0.01555 3.05608 D25 0.98337 0.00075 0.00000 0.02033 0.02058 1.00395 D26 3.06626 0.00068 0.00000 0.01833 0.01783 3.08410 D27 -1.16112 0.00063 0.00000 0.01767 0.01749 -1.14363 D28 3.06092 0.00018 0.00000 0.01257 0.01334 3.07426 D29 -1.13937 0.00012 0.00000 0.01057 0.01059 -1.12878 D30 0.91643 0.00006 0.00000 0.00991 0.01025 0.92668 D31 1.70369 -0.00865 0.00000 -0.07688 -0.07748 1.62621 D32 -0.65505 -0.02114 0.00000 -0.21115 -0.20926 -0.86431 D33 -0.03480 -0.00586 0.00000 -0.06856 -0.06938 -0.10418 D34 -2.39354 -0.01834 0.00000 -0.20283 -0.20116 -2.59469 D35 -2.86294 -0.00640 0.00000 -0.07094 -0.07222 -2.93516 D36 1.06151 -0.01888 0.00000 -0.20520 -0.20400 0.85751 D37 -1.64634 0.00509 0.00000 0.05839 0.05795 -1.58839 D38 0.16505 0.00328 0.00000 0.05447 0.05352 0.21857 D39 2.93649 0.00336 0.00000 0.06426 0.06323 2.99972 D40 0.77200 0.01283 0.00000 0.14011 0.14243 0.91443 D41 2.58339 0.01103 0.00000 0.13619 0.13800 2.72139 D42 -0.92836 0.01111 0.00000 0.14599 0.14771 -0.78065 Item Value Threshold Converged? Maximum Force 0.021135 0.000450 NO RMS Force 0.006511 0.000300 NO Maximum Displacement 0.308030 0.001800 NO RMS Displacement 0.070264 0.001200 NO Predicted change in Energy=-3.697152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164937 0.131427 -1.320944 2 6 0 -1.776606 -0.061731 -0.095218 3 6 0 -1.078687 0.100825 1.074326 4 6 0 -1.951552 2.498428 1.051000 5 6 0 -1.278760 2.692536 -0.133562 6 6 0 -1.922792 2.496765 -1.340595 7 1 0 -0.106782 0.321959 -1.346664 8 1 0 -2.829022 0.166794 -0.054063 9 1 0 -0.245808 2.384175 -0.139938 10 1 0 -2.992676 2.394475 -1.333094 11 1 0 -1.466862 2.762067 -2.273412 12 1 0 -1.586177 -0.255406 -2.228143 13 1 0 -0.018479 0.271769 1.040155 14 1 0 -1.489109 -0.168245 2.026693 15 1 0 -3.005501 2.288250 1.024689 16 1 0 -1.562401 2.809943 1.999629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383421 0.000000 3 C 2.397018 1.371622 0.000000 4 C 3.442031 2.810487 2.551654 0.000000 5 C 2.825263 2.799162 2.866354 1.376050 0.000000 6 C 2.483859 2.849252 3.504981 2.391769 1.382039 7 H 1.075479 2.121709 2.618147 3.726793 2.909430 8 H 2.091749 1.077728 2.083576 2.725369 2.964625 9 H 2.704523 2.885792 2.716949 2.083494 1.078015 10 H 2.908980 3.007343 3.836647 2.603585 2.113108 11 H 2.814005 3.579708 4.294210 3.369888 2.149226 12 H 1.072424 2.150150 3.360171 4.297660 3.629343 13 H 2.628469 2.119269 1.074444 2.948711 2.970864 14 H 3.376620 2.143946 1.071376 2.876974 3.590963 15 H 3.679885 2.878677 2.915459 1.075024 2.118166 16 H 4.284697 3.561008 2.903358 1.071623 2.155166 6 7 8 9 10 6 C 0.000000 7 H 2.833322 0.000000 8 H 2.811615 3.017529 0.000000 9 H 2.065558 2.393376 3.405458 0.000000 10 H 1.074789 3.553012 2.573958 2.994831 0.000000 11 H 1.071636 2.943265 3.676470 2.487063 1.829599 12 H 2.911270 1.816305 2.539594 3.622785 3.130690 13 H 3.774253 2.388979 3.017861 2.430341 4.357068 14 H 4.316132 3.678405 2.497432 3.571405 4.485133 15 H 2.609656 4.229915 2.386509 2.996908 2.360209 16 H 3.374176 4.416624 3.578857 2.548027 3.650390 11 12 13 14 15 11 H 0.000000 12 H 3.020170 0.000000 13 H 4.390800 3.662972 0.000000 14 H 5.203665 4.256836 1.824725 0.000000 15 H 3.670065 4.366414 3.603988 3.055785 0.000000 16 H 4.274377 5.222163 3.121956 2.979213 1.818024 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 1.146396 -1.265334 -0.152854 2 6 0 1.300773 -0.050762 0.491224 3 6 0 1.339566 1.123017 -0.217355 4 6 0 -1.173231 1.252078 0.207066 5 6 0 -1.314942 0.078340 -0.497043 6 6 0 -1.313689 -1.135180 0.164320 7 1 0 1.149315 -1.284633 -1.228157 8 1 0 0.888516 0.009763 1.485145 9 1 0 -0.825704 0.047699 -1.457159 10 1 0 -1.406466 -1.128562 1.235077 11 1 0 -1.549027 -2.052161 -0.337841 12 1 0 1.393977 -2.192514 0.325825 13 1 0 1.361562 1.094064 -1.291184 14 1 0 1.588043 2.059047 0.240852 15 1 0 -1.159309 1.218213 1.281466 16 1 0 -1.350141 2.216126 -0.226169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417548 3.3466487 2.2451041 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 224.8048848571 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) = -231.542803928 A.U. after 13 cycles Convg = 0.8145D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009684507 0.017879752 -0.002852003 2 6 0.011905390 0.015883550 0.005929895 3 6 -0.014279619 0.011353279 -0.003242279 4 6 0.011216772 -0.004707526 -0.001945845 5 6 -0.011322762 -0.025555884 0.003057958 6 6 0.009839100 -0.019849337 -0.000814052 7 1 0.001087938 -0.007088300 -0.001253435 8 1 -0.006230908 -0.032741542 -0.000196655 9 1 0.010368043 0.036468827 0.002758444 10 1 -0.000652716 0.004009472 -0.004473711 11 1 0.002113835 -0.005436442 -0.000411182 12 1 -0.005861921 0.009816797 -0.001553117 13 1 0.001085227 -0.006380425 0.001717890 14 1 -0.003651769 0.007010039 0.000825113 15 1 -0.002009207 0.008612796 0.001603968 16 1 0.006077105 -0.009275056 0.000849010 ------------------------------------------------------------------- Cartesian Forces: Max 0.036468827 RMS 0.010948051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015741691 RMS 0.005382611 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 --- -0.04893 0.00933 0.01300 0.01832 0.02333 Eigenvalues --- 0.03835 0.04129 0.04605 0.05537 0.05679 Eigenvalues --- 0.05889 0.06170 0.06466 0.07448 0.07715 Eigenvalues --- 0.07900 0.07985 0.08049 0.08122 0.08213 Eigenvalues --- 0.08823 0.10558 0.11891 0.13225 0.13980 Eigenvalues --- 0.15749 0.17069 0.23181 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36024 0.36044 Eigenvalues --- 0.36101 0.36400 0.37217 0.39334 0.39895 Eigenvalues --- 0.44740 0.449681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.68109 -0.42045 0.23094 0.20311 0.15663 A10 D1 D39 D21 D2 1 0.15420 0.15256 0.13869 0.13716 0.12473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03613 -0.07568 -0.00553 -0.04893 2 R2 -0.52719 0.68109 0.01211 0.00933 3 R3 0.00131 -0.00112 -0.04504 0.01300 4 R4 0.00068 -0.00290 -0.00369 0.01832 5 R5 -0.06841 0.04215 -0.00330 0.02333 6 R6 0.00030 -0.00948 -0.00111 0.03835 7 R7 0.49002 -0.42045 0.00801 0.04129 8 R8 -0.00430 -0.00107 -0.00333 0.04605 9 R9 -0.00624 -0.00157 -0.00413 0.05537 10 R10 -0.05760 0.05014 -0.00019 0.05679 11 R11 -0.00411 0.00204 -0.00005 0.05889 12 R12 -0.00615 -0.00202 -0.00123 0.06170 13 R13 0.04553 -0.10308 0.00077 0.06466 14 R14 0.00039 -0.01187 0.00224 0.07448 15 R15 0.00092 0.00293 0.00253 0.07715 16 R16 0.00059 0.00038 0.00143 0.07900 17 A1 0.09918 -0.07426 -0.00006 0.07985 18 A2 -0.00684 0.02039 -0.00172 0.08049 19 A3 -0.02044 0.01541 0.00313 0.08122 20 A4 -0.01570 -0.00243 -0.00009 0.08213 21 A5 0.01213 -0.02815 -0.00011 0.08823 22 A6 -0.01178 0.00707 -0.00156 0.10558 23 A7 0.00722 -0.00929 0.00066 0.11891 24 A8 -0.03323 -0.00064 0.00182 0.13225 25 A9 -0.02003 -0.00370 0.00019 0.13980 26 A10 -0.12753 0.15420 0.00691 0.15749 27 A11 0.01942 -0.01498 0.00308 0.17069 28 A12 0.01625 -0.00957 -0.00379 0.23181 29 A13 0.03518 -0.08506 -0.00003 0.35903 30 A14 -0.07685 0.01080 0.00002 0.35980 31 A15 0.00924 0.00246 0.00029 0.35983 32 A16 -0.09081 0.10904 -0.00030 0.35984 33 A17 0.01433 -0.04646 -0.00002 0.36022 34 A18 -0.07912 0.00880 0.00001 0.36024 35 A19 0.01594 -0.00881 0.00018 0.36044 36 A20 0.02266 -0.01498 0.00017 0.36101 37 A21 0.00920 0.00095 -0.00034 0.36400 38 A22 0.01288 0.00500 -0.00097 0.37217 39 A23 -0.02468 -0.01041 -0.00802 0.39334 40 A24 -0.05025 -0.01898 0.00318 0.39895 41 A25 0.06551 -0.06718 0.00030 0.44740 42 A26 0.05157 -0.01876 0.00659 0.44968 43 A27 -0.08057 -0.00165 0.000001000.00000 44 A28 -0.09626 0.03702 0.000001000.00000 45 A29 0.03727 0.00583 0.000001000.00000 46 A30 0.04629 -0.01148 0.000001000.00000 47 D1 -0.10492 0.15256 0.000001000.00000 48 D2 -0.20231 0.12473 0.000001000.00000 49 D3 -0.06837 0.11033 0.000001000.00000 50 D4 -0.16576 0.08250 0.000001000.00000 51 D5 -0.17938 0.23094 0.000001000.00000 52 D6 -0.27677 0.20311 0.000001000.00000 53 D7 -0.02798 0.01575 0.000001000.00000 54 D8 0.04997 -0.00424 0.000001000.00000 55 D9 0.01342 0.01314 0.000001000.00000 56 D10 -0.03512 0.00677 0.000001000.00000 57 D11 0.04282 -0.01321 0.000001000.00000 58 D12 0.00628 0.00416 0.000001000.00000 59 D13 -0.02084 0.00768 0.000001000.00000 60 D14 0.05711 -0.01231 0.000001000.00000 61 D15 0.02056 0.00507 0.000001000.00000 62 D16 -0.03437 0.00064 0.000001000.00000 63 D17 -0.00346 0.01193 0.000001000.00000 64 D18 -0.20536 0.11017 0.000001000.00000 65 D19 0.06701 0.02764 0.000001000.00000 66 D20 0.09793 0.03893 0.000001000.00000 67 D21 -0.10397 0.13716 0.000001000.00000 68 D22 -0.00223 0.00239 0.000001000.00000 69 D23 0.00008 0.00847 0.000001000.00000 70 D24 -0.00655 0.00042 0.000001000.00000 71 D25 -0.00443 0.01258 0.000001000.00000 72 D26 -0.00211 0.01865 0.000001000.00000 73 D27 -0.00874 0.01060 0.000001000.00000 74 D28 -0.00805 -0.00173 0.000001000.00000 75 D29 -0.00573 0.00434 0.000001000.00000 76 D30 -0.01237 -0.00371 0.000001000.00000 77 D31 -0.03796 0.03059 0.000001000.00000 78 D32 0.07887 0.07624 0.000001000.00000 79 D33 -0.00463 0.02345 0.000001000.00000 80 D34 0.11220 0.06910 0.000001000.00000 81 D35 -0.18986 0.11098 0.000001000.00000 82 D36 -0.07303 0.15663 0.000001000.00000 83 D37 -0.06369 0.09526 0.000001000.00000 84 D38 0.01989 0.04141 0.000001000.00000 85 D39 -0.01192 0.13869 0.000001000.00000 86 D40 -0.17005 0.05322 0.000001000.00000 87 D41 -0.08647 -0.00064 0.000001000.00000 88 D42 -0.11828 0.09664 0.000001000.00000 RFO step: Lambda0=6.164021628D-04 Lambda=-4.20574272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.06792837 RMS(Int)= 0.00328447 Iteration 2 RMS(Cart)= 0.00341504 RMS(Int)= 0.00060993 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00060993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61429 0.00566 0.00000 -0.00773 -0.00770 2.60658 R2 4.69381 -0.01574 0.00000 -0.14942 -0.14934 4.54447 R3 2.03236 -0.00016 0.00000 -0.00181 -0.00181 2.03055 R4 2.02659 0.00008 0.00000 -0.00046 -0.00046 2.02613 R5 2.59199 -0.00126 0.00000 0.00409 0.00423 2.59622 R6 2.03661 -0.00087 0.00000 -0.00148 -0.00148 2.03513 R7 4.82193 -0.00748 0.00000 -0.21140 -0.21148 4.61045 R8 2.03041 0.00000 0.00000 -0.00096 -0.00096 2.02945 R9 2.02461 0.00037 0.00000 0.00006 0.00006 2.02466 R10 2.60036 -0.00127 0.00000 0.00136 0.00135 2.60170 R11 2.03150 0.00025 0.00000 -0.00011 -0.00011 2.03139 R12 2.02507 0.00026 0.00000 -0.00026 -0.00026 2.02482 R13 2.61168 0.00709 0.00000 -0.00828 -0.00841 2.60326 R14 2.03715 -0.00051 0.00000 -0.00089 -0.00089 2.03626 R15 2.03106 0.00024 0.00000 -0.00088 -0.00088 2.03017 R16 2.02510 -0.00009 0.00000 0.00050 0.00050 2.02560 A1 1.57586 0.00382 0.00000 0.03836 0.03829 1.61416 A2 2.07253 -0.00003 0.00000 0.00474 0.00437 2.07690 A3 2.12407 -0.00016 0.00000 -0.00048 0.00049 2.12455 A4 1.70248 -0.00271 0.00000 -0.02293 -0.02300 1.67948 A5 1.78949 -0.00228 0.00000 -0.03827 -0.03848 1.75102 A6 2.01544 0.00060 0.00000 0.00452 0.00370 2.01914 A7 2.11059 0.00079 0.00000 0.00090 -0.00151 2.10907 A8 2.02193 0.00060 0.00000 0.01326 0.01391 2.03584 A9 2.02549 0.00064 0.00000 0.00568 0.00642 2.03191 A10 1.50024 0.00442 0.00000 0.06982 0.06996 1.57020 A11 2.08728 0.00015 0.00000 -0.00256 -0.00212 2.08516 A12 2.13326 -0.00049 0.00000 -0.00371 -0.00393 2.12933 A13 1.75968 -0.00446 0.00000 -0.04932 -0.04960 1.71008 A14 1.68410 0.00050 0.00000 -0.00242 -0.00237 1.68173 A15 2.03335 0.00017 0.00000 0.00097 0.00050 2.03385 A16 1.54396 0.00296 0.00000 0.04523 0.04494 1.58889 A17 1.72327 -0.00368 0.00000 -0.03351 -0.03353 1.68975 A18 1.71210 0.00054 0.00000 -0.00318 -0.00289 1.70921 A19 2.07814 0.00039 0.00000 0.00152 0.00148 2.07962 A20 2.14538 -0.00084 0.00000 -0.00855 -0.00829 2.13709 A21 2.02030 0.00043 0.00000 0.00372 0.00347 2.02377 A22 2.09903 -0.00093 0.00000 0.00864 0.00544 2.10447 A23 2.01887 0.00192 0.00000 0.00141 0.00133 2.02020 A24 1.98323 0.00295 0.00000 0.03224 0.03259 2.01582 A25 1.55660 0.00503 0.00000 0.04719 0.04695 1.60355 A26 1.78547 -0.00496 0.00000 -0.04323 -0.04347 1.74200 A27 1.68387 0.00022 0.00000 -0.00898 -0.00895 1.67491 A28 2.06152 0.00168 0.00000 0.01170 0.01181 2.07333 A29 2.12575 -0.00107 0.00000 -0.00400 -0.00350 2.12225 A30 2.04109 -0.00076 0.00000 -0.00621 -0.00680 2.03429 D1 -1.62507 0.00654 0.00000 0.10045 0.10028 -1.52478 D2 0.97934 0.01073 0.00000 0.14141 0.14125 1.12059 D3 0.09887 0.00557 0.00000 0.09596 0.09588 0.19474 D4 2.70328 0.00975 0.00000 0.13692 0.13684 2.84012 D5 2.82623 0.00684 0.00000 0.12140 0.12131 2.94754 D6 -0.85254 0.01102 0.00000 0.16236 0.16227 -0.69027 D7 0.99084 0.00066 0.00000 0.00810 0.00674 0.99758 D8 -1.07980 -0.00177 0.00000 -0.01085 -0.01093 -1.09073 D9 3.11874 0.00022 0.00000 0.00948 0.00881 3.12755 D10 -1.08726 0.00031 0.00000 -0.00080 -0.00131 -1.08857 D11 3.12529 -0.00212 0.00000 -0.01974 -0.01898 3.10630 D12 1.04064 -0.00013 0.00000 0.00059 0.00076 1.04140 D13 3.13139 0.00117 0.00000 0.01217 0.01093 -3.14086 D14 1.06075 -0.00126 0.00000 -0.00677 -0.00674 1.05401 D15 -1.02389 0.00073 0.00000 0.01355 0.01300 -1.01089 D16 1.62714 -0.00825 0.00000 -0.08829 -0.08850 1.53864 D17 -0.12091 -0.00561 0.00000 -0.07087 -0.07105 -0.19197 D18 -2.99569 -0.00488 0.00000 -0.04735 -0.04751 -3.04320 D19 -0.97624 -0.01242 0.00000 -0.13152 -0.13156 -1.10780 D20 -2.72429 -0.00979 0.00000 -0.11410 -0.11411 -2.83840 D21 0.68411 -0.00906 0.00000 -0.09059 -0.09057 0.59355 D22 -1.07952 -0.00025 0.00000 0.00819 0.00995 -1.06957 D23 1.00063 0.00042 0.00000 0.01517 0.01598 1.01660 D24 3.05608 0.00012 0.00000 0.01015 0.01119 3.06727 D25 1.00395 0.00058 0.00000 0.01682 0.01708 1.02103 D26 3.08410 0.00125 0.00000 0.02379 0.02310 3.10720 D27 -1.14363 0.00095 0.00000 0.01878 0.01831 -1.12532 D28 3.07426 -0.00015 0.00000 0.00561 0.00624 3.08050 D29 -1.12878 0.00052 0.00000 0.01259 0.01227 -1.11652 D30 0.92668 0.00022 0.00000 0.00757 0.00748 0.93415 D31 1.62621 -0.00838 0.00000 -0.08426 -0.08456 1.54165 D32 -0.86431 -0.01571 0.00000 -0.16260 -0.16233 -1.02663 D33 -0.10418 -0.00585 0.00000 -0.07123 -0.07150 -0.17568 D34 -2.59469 -0.01318 0.00000 -0.14957 -0.14926 -2.74396 D35 -2.93516 -0.00586 0.00000 -0.05923 -0.05965 -2.99481 D36 0.85751 -0.01319 0.00000 -0.13757 -0.13741 0.72010 D37 -1.58839 0.00515 0.00000 0.07755 0.07725 -1.51114 D38 0.21857 0.00244 0.00000 0.05539 0.05524 0.27381 D39 2.99972 0.00182 0.00000 0.05898 0.05881 3.05853 D40 0.91443 0.01202 0.00000 0.14393 0.14406 1.05850 D41 2.72139 0.00931 0.00000 0.12178 0.12205 2.84344 D42 -0.78065 0.00869 0.00000 0.12536 0.12563 -0.65502 Item Value Threshold Converged? Maximum Force 0.015742 0.000450 NO RMS Force 0.005383 0.000300 NO Maximum Displacement 0.297573 0.001800 NO RMS Displacement 0.067777 0.001200 NO Predicted change in Energy=-2.710108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196101 0.154183 -1.321888 2 6 0 -1.797916 -0.082835 -0.103598 3 6 0 -1.125603 0.151121 1.071458 4 6 0 -1.908100 2.461932 1.057383 5 6 0 -1.260501 2.700274 -0.133954 6 6 0 -1.890104 2.456660 -1.334786 7 1 0 -0.140101 0.350573 -1.351795 8 1 0 -2.870338 0.009326 -0.068615 9 1 0 -0.195015 2.539652 -0.127876 10 1 0 -2.956465 2.326366 -1.342863 11 1 0 -1.430712 2.706241 -2.270545 12 1 0 -1.632315 -0.183177 -2.241388 13 1 0 -0.070695 0.350768 1.045883 14 1 0 -1.540517 -0.108808 2.024451 15 1 0 -2.959931 2.240377 1.046470 16 1 0 -1.501735 2.761377 2.002520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379344 0.000000 3 C 2.394386 1.373863 0.000000 4 C 3.390218 2.799260 2.439744 0.000000 5 C 2.810323 2.834685 2.823013 1.376763 0.000000 6 C 2.404830 2.823714 3.419062 2.392242 1.377586 7 H 1.074523 2.119950 2.623576 3.658934 2.873940 8 H 2.096365 1.076943 2.089013 2.865144 3.136407 9 H 2.849263 3.073650 2.830103 2.084596 1.077542 10 H 2.796015 2.946568 3.729973 2.622714 2.116025 11 H 2.732762 3.550978 4.217904 3.370859 2.143369 12 H 1.072182 2.146540 3.368006 4.237281 3.590796 13 H 2.628978 2.119578 1.073939 2.798786 2.885799 14 H 3.374281 2.143717 1.071406 2.771109 3.553599 15 H 3.615580 2.840819 2.780355 1.074966 2.119662 16 H 4.235866 3.551479 2.796747 1.071487 2.150918 6 7 8 9 10 6 C 0.000000 7 H 2.738321 0.000000 8 H 2.924636 3.035984 0.000000 9 H 2.082509 2.508597 3.682855 0.000000 10 H 1.074322 3.440311 2.645714 3.024448 0.000000 11 H 1.071903 2.838828 3.767542 2.479058 1.825601 12 H 2.803056 1.817407 2.508127 3.734510 2.976328 13 H 3.662323 2.398682 3.032605 2.486841 4.235182 14 H 4.241263 3.683915 2.482601 3.668410 4.390193 15 H 2.619482 4.156257 2.495803 3.018843 2.390883 16 H 3.373617 4.349420 3.706274 2.509038 3.673835 11 12 13 14 15 11 H 0.000000 12 H 2.896589 0.000000 13 H 4.289125 3.678302 0.000000 14 H 5.136492 4.267474 1.824605 0.000000 15 H 3.682136 4.294903 3.452290 2.913736 0.000000 16 H 4.274011 5.167031 2.962106 2.870532 1.819837 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 1.144266 -1.232148 -0.186228 2 6 0 1.339530 -0.025014 0.451963 3 6 0 1.237891 1.159891 -0.235909 4 6 0 -1.156171 1.223163 0.229724 5 6 0 -1.345688 0.043177 -0.453791 6 6 0 -1.229625 -1.167667 0.192839 7 1 0 1.090480 -1.251381 -1.259231 8 1 0 1.105511 0.009246 1.502614 9 1 0 -1.043406 0.047553 -1.488056 10 1 0 -1.243977 -1.184139 1.266938 11 1 0 -1.446867 -2.092525 -0.303568 12 1 0 1.388665 -2.164381 0.283651 13 1 0 1.180879 1.145096 -1.308232 14 1 0 1.471936 2.101775 0.217951 15 1 0 -1.078287 1.200743 1.301630 16 1 0 -1.366156 2.179594 -0.205283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391099 3.4653692 2.2951596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0712609207 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) = -231.569948354 A.U. after 14 cycles Convg = 0.3861D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010048709 0.017050797 -0.001947721 2 6 0.006833114 0.012172586 0.003143610 3 6 -0.013514315 0.015499393 -0.000959603 4 6 0.010342665 -0.011141330 -0.001022870 5 6 -0.005432333 -0.018927320 0.003866775 6 6 0.009986989 -0.018508117 -0.002456983 7 1 0.000881538 -0.005666773 -0.001309520 8 1 -0.002027116 -0.026033728 -0.000438740 9 1 0.004250631 0.029351408 0.000378158 10 1 -0.000313448 0.003394484 -0.002977919 11 1 0.001574132 -0.003485582 -0.000322746 12 1 -0.004164280 0.006651984 -0.000806360 13 1 0.000872785 -0.005355926 0.001963044 14 1 -0.002505217 0.003998299 0.000570841 15 1 -0.001119561 0.007032947 0.001692789 16 1 0.004383126 -0.006033122 0.000627246 ------------------------------------------------------------------- Cartesian Forces: Max 0.029351408 RMS 0.009090431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014267636 RMS 0.004402927 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 --- -0.04826 0.00954 0.01154 0.01881 0.02298 Eigenvalues --- 0.03749 0.04052 0.04620 0.05649 0.05813 Eigenvalues --- 0.05952 0.06414 0.06624 0.07568 0.07707 Eigenvalues --- 0.07816 0.07890 0.07991 0.08116 0.08171 Eigenvalues --- 0.08740 0.10579 0.11431 0.13599 0.14204 Eigenvalues --- 0.15918 0.17068 0.23063 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36024 0.36044 Eigenvalues --- 0.36102 0.36401 0.37207 0.39451 0.39916 Eigenvalues --- 0.44770 0.449531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.69505 -0.41421 0.22189 0.19298 0.16356 A10 D1 D21 D39 D2 1 0.15290 0.14455 0.14263 0.13450 0.11564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05382 -0.07470 -0.00424 -0.04826 2 R2 -0.55463 0.69505 0.01223 0.00954 3 R3 0.00122 -0.00103 -0.03685 0.01154 4 R4 0.00086 -0.00277 -0.00414 0.01881 5 R5 -0.08719 0.04340 -0.00329 0.02298 6 R6 0.00003 -0.00946 -0.00120 0.03749 7 R7 0.47154 -0.41421 0.00543 0.04052 8 R8 -0.00409 -0.00109 -0.00299 0.04620 9 R9 -0.00569 -0.00141 -0.00242 0.05649 10 R10 -0.07457 0.05091 -0.00008 0.05813 11 R11 -0.00381 0.00190 -0.00038 0.05952 12 R12 -0.00566 -0.00182 -0.00017 0.06414 13 R13 0.06544 -0.10216 0.00069 0.06624 14 R14 0.00020 -0.01186 0.00100 0.07568 15 R15 0.00096 0.00298 0.00121 0.07707 16 R16 0.00098 0.00041 0.00021 0.07816 17 A1 0.12720 -0.07563 -0.00025 0.07890 18 A2 0.01017 0.01734 -0.00033 0.07991 19 A3 -0.04024 0.01621 -0.00222 0.08116 20 A4 -0.04595 -0.00080 -0.00056 0.08171 21 A5 0.01755 -0.02649 -0.00028 0.08740 22 A6 -0.00834 0.00596 -0.00129 0.10579 23 A7 0.00370 -0.00887 0.00054 0.11431 24 A8 -0.04057 -0.00185 0.00058 0.13599 25 A9 -0.01772 -0.00235 -0.00013 0.14204 26 A10 -0.08647 0.15290 0.00422 0.15918 27 A11 0.00281 -0.01386 0.00162 0.17068 28 A12 0.03145 -0.01180 -0.00242 0.23063 29 A13 -0.00633 -0.08413 0.00001 0.35903 30 A14 -0.05771 0.01272 0.00009 0.35980 31 A15 0.00882 0.00111 0.00047 0.35983 32 A16 -0.04741 0.10823 -0.00036 0.35984 33 A17 -0.02778 -0.04733 0.00005 0.36022 34 A18 -0.06256 0.01198 -0.00028 0.36024 35 A19 -0.00036 -0.00876 -0.00029 0.36044 36 A20 0.03281 -0.01556 0.00031 0.36102 37 A21 0.01065 0.00018 -0.00006 0.36401 38 A22 0.01700 0.00343 0.00016 0.37207 39 A23 -0.02324 -0.00781 0.00510 0.39451 40 A24 -0.05799 -0.01987 0.00236 0.39916 41 A25 0.09257 -0.07116 0.00207 0.44770 42 A26 0.02485 -0.01688 0.00572 0.44953 43 A27 -0.08599 -0.00018 0.000001000.00000 44 A28 -0.09588 0.03542 0.000001000.00000 45 A29 0.02697 0.00745 0.000001000.00000 46 A30 0.05738 -0.01171 0.000001000.00000 47 D1 -0.05803 0.14455 0.000001000.00000 48 D2 -0.18196 0.11564 0.000001000.00000 49 D3 -0.03749 0.10295 0.000001000.00000 50 D4 -0.16142 0.07404 0.000001000.00000 51 D5 -0.15338 0.22189 0.000001000.00000 52 D6 -0.27731 0.19298 0.000001000.00000 53 D7 -0.00233 0.01070 0.000001000.00000 54 D8 0.07232 -0.00778 0.000001000.00000 55 D9 0.02929 0.00799 0.000001000.00000 56 D10 -0.02657 0.00459 0.000001000.00000 57 D11 0.04808 -0.01390 0.000001000.00000 58 D12 0.00505 0.00187 0.000001000.00000 59 D13 -0.00966 0.00439 0.000001000.00000 60 D14 0.06499 -0.01410 0.000001000.00000 61 D15 0.02196 0.00167 0.000001000.00000 62 D16 -0.10704 0.00348 0.000001000.00000 63 D17 -0.05052 0.01416 0.000001000.00000 64 D18 -0.22719 0.11391 0.000001000.00000 65 D19 0.02281 0.03220 0.000001000.00000 66 D20 0.07933 0.04288 0.000001000.00000 67 D21 -0.09734 0.14263 0.000001000.00000 68 D22 0.02504 0.00584 0.000001000.00000 69 D23 0.01522 0.00877 0.000001000.00000 70 D24 0.00714 0.00106 0.000001000.00000 71 D25 0.01344 0.00975 0.000001000.00000 72 D26 0.00362 0.01268 0.000001000.00000 73 D27 -0.00445 0.00497 0.000001000.00000 74 D28 0.00868 -0.00323 0.000001000.00000 75 D29 -0.00114 -0.00030 0.000001000.00000 76 D30 -0.00922 -0.00800 0.000001000.00000 77 D31 -0.11247 0.03029 0.000001000.00000 78 D32 0.02397 0.08110 0.000001000.00000 79 D33 -0.05365 0.02425 0.000001000.00000 80 D34 0.08280 0.07506 0.000001000.00000 81 D35 -0.21351 0.11275 0.000001000.00000 82 D36 -0.07707 0.16356 0.000001000.00000 83 D37 -0.01183 0.09064 0.000001000.00000 84 D38 0.05483 0.03610 0.000001000.00000 85 D39 0.02843 0.13450 0.000001000.00000 86 D40 -0.13728 0.04366 0.000001000.00000 87 D41 -0.07062 -0.01089 0.000001000.00000 88 D42 -0.09703 0.08752 0.000001000.00000 RFO step: Lambda0=3.702575717D-04 Lambda=-3.44225464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05868113 RMS(Int)= 0.00343607 Iteration 2 RMS(Cart)= 0.00424055 RMS(Int)= 0.00051442 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00051441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60658 0.00444 0.00000 -0.00348 -0.00357 2.60301 R2 4.54447 -0.01427 0.00000 -0.14776 -0.14764 4.39683 R3 2.03055 -0.00013 0.00000 -0.00147 -0.00147 2.02909 R4 2.02613 0.00029 0.00000 0.00056 0.00056 2.02669 R5 2.59622 0.00105 0.00000 0.00898 0.00913 2.60535 R6 2.03513 -0.00022 0.00000 -0.00080 -0.00080 2.03433 R7 4.61045 -0.01041 0.00000 -0.22434 -0.22446 4.38598 R8 2.02945 -0.00019 0.00000 -0.00141 -0.00141 2.02804 R9 2.02466 0.00051 0.00000 0.00113 0.00113 2.02579 R10 2.60170 0.00068 0.00000 0.00717 0.00727 2.60898 R11 2.03139 -0.00037 0.00000 -0.00183 -0.00183 2.02956 R12 2.02482 0.00053 0.00000 0.00118 0.00118 2.02600 R13 2.60326 0.00628 0.00000 -0.00073 -0.00087 2.60239 R14 2.03626 -0.00017 0.00000 -0.00067 -0.00067 2.03559 R15 2.03017 -0.00008 0.00000 -0.00112 -0.00112 2.02905 R16 2.02560 0.00014 0.00000 0.00102 0.00102 2.02663 A1 1.61416 0.00329 0.00000 0.03650 0.03653 1.65068 A2 2.07690 0.00017 0.00000 0.00420 0.00389 2.08080 A3 2.12455 -0.00047 0.00000 -0.00409 -0.00343 2.12113 A4 1.67948 -0.00252 0.00000 -0.02602 -0.02595 1.65353 A5 1.75102 -0.00095 0.00000 -0.01594 -0.01618 1.73484 A6 2.01914 0.00031 0.00000 0.00141 0.00105 2.02019 A7 2.10907 0.00035 0.00000 -0.00308 -0.00514 2.10394 A8 2.03584 0.00015 0.00000 0.00854 0.00919 2.04503 A9 2.03191 0.00088 0.00000 0.00842 0.00925 2.04116 A10 1.57020 0.00365 0.00000 0.06131 0.06140 1.63160 A11 2.08516 0.00013 0.00000 -0.00291 -0.00265 2.08251 A12 2.12933 -0.00037 0.00000 -0.00299 -0.00370 2.12563 A13 1.71008 -0.00356 0.00000 -0.04324 -0.04337 1.66671 A14 1.68173 0.00127 0.00000 0.01030 0.01027 1.69200 A15 2.03385 -0.00019 0.00000 -0.00274 -0.00285 2.03100 A16 1.58889 0.00324 0.00000 0.04940 0.04944 1.63833 A17 1.68975 -0.00300 0.00000 -0.03180 -0.03189 1.65786 A18 1.70921 0.00061 0.00000 0.00482 0.00494 1.71415 A19 2.07962 0.00012 0.00000 -0.00147 -0.00149 2.07813 A20 2.13709 -0.00062 0.00000 -0.00651 -0.00674 2.13035 A21 2.02377 0.00018 0.00000 0.00027 0.00015 2.02392 A22 2.10447 -0.00110 0.00000 -0.00017 -0.00261 2.10186 A23 2.02020 0.00234 0.00000 0.01279 0.01331 2.03351 A24 2.01582 0.00124 0.00000 0.01496 0.01534 2.03116 A25 1.60355 0.00375 0.00000 0.03912 0.03903 1.64258 A26 1.74200 -0.00437 0.00000 -0.04258 -0.04248 1.69952 A27 1.67491 0.00129 0.00000 0.00734 0.00717 1.68209 A28 2.07333 0.00106 0.00000 0.00649 0.00642 2.07975 A29 2.12225 -0.00080 0.00000 -0.00348 -0.00332 2.11894 A30 2.03429 -0.00055 0.00000 -0.00489 -0.00500 2.02929 D1 -1.52478 0.00565 0.00000 0.08893 0.08864 -1.43614 D2 1.12059 0.00890 0.00000 0.12155 0.12127 1.24186 D3 0.19474 0.00464 0.00000 0.08023 0.08014 0.27488 D4 2.84012 0.00789 0.00000 0.11285 0.11277 2.95289 D5 2.94754 0.00474 0.00000 0.08510 0.08497 3.03251 D6 -0.69027 0.00800 0.00000 0.11773 0.11759 -0.57268 D7 0.99758 0.00043 0.00000 0.00621 0.00472 1.00230 D8 -1.09073 -0.00088 0.00000 -0.00315 -0.00357 -1.09430 D9 3.12755 0.00030 0.00000 0.00908 0.00856 3.13611 D10 -1.08857 0.00005 0.00000 -0.00061 -0.00128 -1.08985 D11 3.10630 -0.00126 0.00000 -0.00997 -0.00957 3.09673 D12 1.04140 -0.00009 0.00000 0.00226 0.00255 1.04395 D13 -3.14086 0.00059 0.00000 0.00823 0.00720 -3.13366 D14 1.05401 -0.00072 0.00000 -0.00113 -0.00109 1.05292 D15 -1.01089 0.00045 0.00000 0.01110 0.01104 -0.99985 D16 1.53864 -0.00684 0.00000 -0.08127 -0.08144 1.45720 D17 -0.19197 -0.00484 0.00000 -0.06628 -0.06636 -0.25833 D18 -3.04320 -0.00306 0.00000 -0.03070 -0.03076 -3.07396 D19 -1.10780 -0.00989 0.00000 -0.11386 -0.11399 -1.22179 D20 -2.83840 -0.00789 0.00000 -0.09888 -0.09892 -2.93732 D21 0.59355 -0.00611 0.00000 -0.06329 -0.06331 0.53023 D22 -1.06957 0.00025 0.00000 0.01028 0.01193 -1.05764 D23 1.01660 0.00058 0.00000 0.01327 0.01406 1.03066 D24 3.06727 0.00024 0.00000 0.00757 0.00835 3.07562 D25 1.02103 0.00069 0.00000 0.01378 0.01423 1.03525 D26 3.10720 0.00102 0.00000 0.01676 0.01635 3.12355 D27 -1.12532 0.00068 0.00000 0.01107 0.01065 -1.11467 D28 3.08050 0.00006 0.00000 0.00453 0.00490 3.08540 D29 -1.11652 0.00039 0.00000 0.00751 0.00703 -1.10949 D30 0.93415 0.00005 0.00000 0.00182 0.00132 0.93547 D31 1.54165 -0.00677 0.00000 -0.07852 -0.07866 1.46299 D32 -1.02663 -0.01176 0.00000 -0.13380 -0.13389 -1.16052 D33 -0.17568 -0.00517 0.00000 -0.06981 -0.06986 -0.24555 D34 -2.74396 -0.01016 0.00000 -0.12510 -0.12510 -2.86906 D35 -2.99481 -0.00403 0.00000 -0.04156 -0.04166 -3.03647 D36 0.72010 -0.00901 0.00000 -0.09685 -0.09690 0.62320 D37 -1.51114 0.00508 0.00000 0.07792 0.07762 -1.43352 D38 0.27381 0.00235 0.00000 0.05217 0.05209 0.32590 D39 3.05853 0.00130 0.00000 0.04518 0.04509 3.10362 D40 1.05850 0.01040 0.00000 0.13242 0.13217 1.19067 D41 2.84344 0.00767 0.00000 0.10668 0.10664 2.95008 D42 -0.65502 0.00662 0.00000 0.09968 0.09963 -0.55539 Item Value Threshold Converged? Maximum Force 0.014268 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.250641 0.001800 NO RMS Displacement 0.059264 0.001200 NO Predicted change in Energy=-1.974023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226585 0.181313 -1.320428 2 6 0 -1.820246 -0.094132 -0.108374 3 6 0 -1.172646 0.201455 1.072321 4 6 0 -1.864085 2.417005 1.061586 5 6 0 -1.238303 2.704104 -0.135101 6 6 0 -1.858008 2.420669 -1.331805 7 1 0 -0.173052 0.386010 -1.353600 8 1 0 -2.896187 -0.117717 -0.082039 9 1 0 -0.161587 2.672286 -0.134424 10 1 0 -2.920184 2.264305 -1.346802 11 1 0 -1.401403 2.668402 -2.270035 12 1 0 -1.670003 -0.130395 -2.245860 13 1 0 -0.122395 0.421471 1.054821 14 1 0 -1.588608 -0.059525 2.025241 15 1 0 -2.913251 2.187394 1.059857 16 1 0 -1.449608 2.711386 2.005501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377453 0.000000 3 C 2.393441 1.378694 0.000000 4 C 3.328470 2.770656 2.320962 0.000000 5 C 2.787402 2.858233 2.779466 1.380612 0.000000 6 C 2.326701 2.796862 3.342821 2.393401 1.377124 7 H 1.073747 2.119994 2.630274 3.580176 2.827200 8 H 2.100142 1.076522 2.098812 2.966130 3.273236 9 H 2.957325 3.225663 2.929758 2.096213 1.077186 10 H 2.684740 2.881978 3.627864 2.634197 2.119048 11 H 2.667945 3.532677 4.160469 3.372978 2.141453 12 H 1.072477 2.143067 3.371619 4.179248 3.560344 13 H 2.630346 2.121690 1.073192 2.648714 2.805633 14 H 3.373805 2.146430 1.072003 2.671650 3.525257 15 H 3.540474 2.786537 2.640799 1.073999 2.121407 16 H 4.184831 3.532247 2.692079 1.072113 2.151019 6 7 8 9 10 6 C 0.000000 7 H 2.641853 0.000000 8 H 3.013824 3.047307 0.000000 9 H 2.091620 2.591058 3.907033 0.000000 10 H 1.073728 3.327878 2.697078 3.040751 0.000000 11 H 1.072444 2.749184 3.845019 2.469412 1.822732 12 H 2.716389 1.817598 2.487129 3.819490 2.847076 13 H 3.564425 2.409216 3.045833 2.545979 4.122069 14 H 4.182546 3.690375 2.480681 3.763420 4.306269 15 H 2.624500 4.071665 2.572500 3.038599 2.407897 16 H 3.374747 4.280249 3.801873 2.497961 3.687873 11 12 13 14 15 11 H 0.000000 12 H 2.811760 0.000000 13 H 4.211797 3.687024 0.000000 14 H 5.091761 4.272464 1.822869 0.000000 15 H 3.688528 4.224402 3.302633 2.781239 0.000000 16 H 4.276024 5.118433 2.812294 2.774465 1.819632 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 1.118859 -1.215511 -0.215989 2 6 0 1.368127 -0.013784 0.409389 3 6 0 1.154643 1.177405 -0.251133 4 6 0 -1.111865 1.210952 0.247542 5 6 0 -1.369652 0.025058 -0.410707 6 6 0 -1.166217 -1.181683 0.220846 7 1 0 1.004824 -1.237183 -1.283444 8 1 0 1.299688 0.004897 1.483571 9 1 0 -1.245384 0.032165 -1.480677 10 1 0 -1.102100 -1.207160 1.292356 11 1 0 -1.393804 -2.111178 -0.263282 12 1 0 1.371415 -2.150509 0.244663 13 1 0 1.025403 1.171718 -1.316500 14 1 0 1.399233 2.121561 0.193765 15 1 0 -0.973387 1.197211 1.312488 16 1 0 -1.349256 2.163854 -0.182632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487396 3.5980111 2.3472184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5066681662 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) = -231.589423779 A.U. after 13 cycles Convg = 0.9667D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009432693 0.014069268 -0.000454702 2 6 0.004849833 0.008904970 0.000673244 3 6 -0.012563441 0.018937198 -0.000058812 4 6 0.010345086 -0.015842786 -0.000665957 5 6 -0.003911636 -0.013521624 0.000907245 6 6 0.009666322 -0.015005366 -0.000668593 7 1 0.000801551 -0.005012705 -0.001227694 8 1 0.000464677 -0.020189111 -0.000127243 9 1 0.000540858 0.022738518 0.000386421 10 1 -0.000307346 0.003331821 -0.002120441 11 1 0.001138014 -0.002264573 -0.000223205 12 1 -0.002864743 0.004509921 -0.000515992 13 1 0.001192909 -0.005710605 0.001914155 14 1 -0.001566823 0.001825768 0.000266030 15 1 -0.001285502 0.006763274 0.001670499 16 1 0.002932936 -0.003533970 0.000245048 ------------------------------------------------------------------- Cartesian Forces: Max 0.022738518 RMS 0.007775207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011250183 RMS 0.003465422 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 --- -0.04826 0.00987 0.01301 0.01890 0.02272 Eigenvalues --- 0.03662 0.04087 0.04593 0.05711 0.05862 Eigenvalues --- 0.05927 0.06656 0.06733 0.07527 0.07672 Eigenvalues --- 0.07771 0.07890 0.07944 0.08106 0.08208 Eigenvalues --- 0.08807 0.10613 0.11096 0.13884 0.14376 Eigenvalues --- 0.16100 0.17089 0.22972 0.35903 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36024 0.36044 Eigenvalues --- 0.36102 0.36401 0.37197 0.39531 0.39942 Eigenvalues --- 0.44795 0.449471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 D36 1 0.69215 -0.42389 0.22116 0.19369 0.15975 A10 D1 D21 D39 D2 1 0.15565 0.14368 0.14036 0.13403 0.11622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05451 -0.07510 -0.00051 -0.04826 2 R2 -0.59056 0.69215 0.00448 0.00987 3 R3 0.00096 -0.00108 -0.03104 0.01301 4 R4 0.00090 -0.00268 -0.00248 0.01890 5 R5 -0.08683 0.04474 -0.00272 0.02272 6 R6 -0.00009 -0.00948 -0.00106 0.03662 7 R7 0.44538 -0.42389 0.00455 0.04087 8 R8 -0.00444 -0.00109 -0.00252 0.04593 9 R9 -0.00570 -0.00133 -0.00127 0.05711 10 R10 -0.07502 0.05175 0.00010 0.05862 11 R11 -0.00421 0.00187 -0.00050 0.05927 12 R12 -0.00567 -0.00175 0.00004 0.06656 13 R13 0.06596 -0.10289 0.00043 0.06733 14 R14 0.00010 -0.01189 -0.00050 0.07527 15 R15 0.00076 0.00293 -0.00028 0.07672 16 R16 0.00109 0.00047 0.00040 0.07771 17 A1 0.13603 -0.07471 -0.00048 0.07890 18 A2 0.01080 0.01510 0.00031 0.07944 19 A3 -0.04029 0.01818 -0.00080 0.08106 20 A4 -0.05313 0.00013 0.00107 0.08208 21 A5 0.01581 -0.02760 -0.00040 0.08807 22 A6 -0.00869 0.00544 -0.00087 0.10613 23 A7 -0.00174 -0.00864 -0.00009 0.11096 24 A8 -0.03480 -0.00185 0.00019 0.13884 25 A9 -0.01439 -0.00116 0.00001 0.14376 26 A10 -0.07635 0.15565 0.00194 0.16100 27 A11 0.00156 -0.01331 0.00051 0.17089 28 A12 0.03826 -0.01523 -0.00145 0.22972 29 A13 -0.01473 -0.08481 -0.00002 0.35903 30 A14 -0.06004 0.01409 0.00004 0.35980 31 A15 0.00837 -0.00031 0.00034 0.35983 32 A16 -0.03976 0.11066 -0.00027 0.35984 33 A17 -0.03496 -0.04860 0.00006 0.36022 34 A18 -0.06453 0.01394 -0.00004 0.36024 35 A19 -0.00112 -0.00896 -0.00020 0.36044 36 A20 0.03749 -0.01764 0.00029 0.36102 37 A21 0.01068 -0.00076 0.00007 0.36401 38 A22 0.01250 0.00262 0.00018 0.37197 39 A23 -0.01883 -0.00642 0.00214 0.39531 40 A24 -0.05072 -0.01802 0.00088 0.39942 41 A25 0.10371 -0.07082 0.00162 0.44795 42 A26 0.01376 -0.01696 0.00332 0.44947 43 A27 -0.08394 0.00019 0.000001000.00000 44 A28 -0.09146 0.03395 0.000001000.00000 45 A29 0.02450 0.00943 0.000001000.00000 46 A30 0.05408 -0.01191 0.000001000.00000 47 D1 -0.03837 0.14368 0.000001000.00000 48 D2 -0.16152 0.11622 0.000001000.00000 49 D3 -0.01973 0.10320 0.000001000.00000 50 D4 -0.14288 0.07573 0.000001000.00000 51 D5 -0.13652 0.22116 0.000001000.00000 52 D6 -0.25968 0.19369 0.000001000.00000 53 D7 -0.00193 0.00698 0.000001000.00000 54 D8 0.06939 -0.01144 0.000001000.00000 55 D9 0.02836 0.00404 0.000001000.00000 56 D10 -0.02470 0.00224 0.000001000.00000 57 D11 0.04662 -0.01617 0.000001000.00000 58 D12 0.00559 -0.00069 0.000001000.00000 59 D13 -0.00644 0.00152 0.000001000.00000 60 D14 0.06489 -0.01689 0.000001000.00000 61 D15 0.02386 -0.00141 0.000001000.00000 62 D16 -0.12261 -0.00111 0.000001000.00000 63 D17 -0.06179 0.00911 0.000001000.00000 64 D18 -0.23627 0.11278 0.000001000.00000 65 D19 0.00550 0.02647 0.000001000.00000 66 D20 0.06632 0.03669 0.000001000.00000 67 D21 -0.10816 0.14036 0.000001000.00000 68 D22 0.02853 0.01081 0.000001000.00000 69 D23 0.01742 0.01092 0.000001000.00000 70 D24 0.01001 0.00248 0.000001000.00000 71 D25 0.01712 0.00941 0.000001000.00000 72 D26 0.00600 0.00952 0.000001000.00000 73 D27 -0.00140 0.00108 0.000001000.00000 74 D28 0.01260 -0.00437 0.000001000.00000 75 D29 0.00148 -0.00426 0.000001000.00000 76 D30 -0.00592 -0.01270 0.000001000.00000 77 D31 -0.12901 0.02400 0.000001000.00000 78 D32 0.00324 0.07415 0.000001000.00000 79 D33 -0.06583 0.01822 0.000001000.00000 80 D34 0.06642 0.06836 0.000001000.00000 81 D35 -0.22468 0.10961 0.000001000.00000 82 D36 -0.09243 0.15975 0.000001000.00000 83 D37 0.00640 0.09116 0.000001000.00000 84 D38 0.06625 0.03639 0.000001000.00000 85 D39 0.03585 0.13403 0.000001000.00000 86 D40 -0.11668 0.04435 0.000001000.00000 87 D41 -0.05682 -0.01041 0.000001000.00000 88 D42 -0.08723 0.08722 0.000001000.00000 RFO step: Lambda0=5.381855213D-06 Lambda=-2.60582318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05152058 RMS(Int)= 0.00212864 Iteration 2 RMS(Cart)= 0.00245097 RMS(Int)= 0.00045579 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00045579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60301 0.00233 0.00000 0.00000 -0.00004 2.60297 R2 4.39683 -0.01081 0.00000 -0.18090 -0.18084 4.21599 R3 2.02909 -0.00013 0.00000 -0.00134 -0.00134 2.02774 R4 2.02669 0.00032 0.00000 0.00121 0.00121 2.02790 R5 2.60535 0.00156 0.00000 0.00835 0.00838 2.61373 R6 2.03433 -0.00003 0.00000 -0.00012 -0.00012 2.03421 R7 4.38598 -0.01125 0.00000 -0.20993 -0.20999 4.17600 R8 2.02804 -0.00003 0.00000 -0.00082 -0.00082 2.02722 R9 2.02579 0.00040 0.00000 0.00145 0.00145 2.02724 R10 2.60898 0.00096 0.00000 0.00602 0.00606 2.61504 R11 2.02956 -0.00019 0.00000 -0.00145 -0.00145 2.02811 R12 2.02600 0.00038 0.00000 0.00137 0.00137 2.02737 R13 2.60239 0.00292 0.00000 0.00203 0.00200 2.60439 R14 2.03559 -0.00013 0.00000 -0.00026 -0.00026 2.03533 R15 2.02905 -0.00015 0.00000 -0.00132 -0.00132 2.02774 R16 2.02663 0.00016 0.00000 0.00106 0.00106 2.02768 A1 1.65068 0.00237 0.00000 0.03898 0.03899 1.68967 A2 2.08080 0.00004 0.00000 0.00068 0.00041 2.08120 A3 2.12113 -0.00031 0.00000 -0.00509 -0.00490 2.11623 A4 1.65353 -0.00168 0.00000 -0.02262 -0.02254 1.63099 A5 1.73484 -0.00017 0.00000 -0.00032 -0.00047 1.73437 A6 2.02019 0.00004 0.00000 -0.00216 -0.00226 2.01793 A7 2.10394 0.00008 0.00000 -0.00475 -0.00659 2.09735 A8 2.04503 0.00028 0.00000 0.00885 0.00953 2.05457 A9 2.04116 0.00058 0.00000 0.00703 0.00778 2.04894 A10 1.63160 0.00277 0.00000 0.04771 0.04770 1.67929 A11 2.08251 -0.00008 0.00000 -0.00460 -0.00507 2.07744 A12 2.12563 -0.00041 0.00000 -0.00456 -0.00530 2.12033 A13 1.66671 -0.00162 0.00000 -0.01885 -0.01876 1.64795 A14 1.69200 0.00150 0.00000 0.01748 0.01742 1.70942 A15 2.03100 -0.00038 0.00000 -0.00602 -0.00615 2.02485 A16 1.63833 0.00309 0.00000 0.04680 0.04682 1.68515 A17 1.65786 -0.00146 0.00000 -0.01419 -0.01408 1.64377 A18 1.71415 0.00060 0.00000 0.00966 0.00965 1.72380 A19 2.07813 -0.00017 0.00000 -0.00477 -0.00530 2.07282 A20 2.13035 -0.00056 0.00000 -0.00674 -0.00717 2.12317 A21 2.02392 -0.00007 0.00000 -0.00343 -0.00360 2.02033 A22 2.10186 -0.00087 0.00000 -0.00384 -0.00587 2.09599 A23 2.03351 0.00139 0.00000 0.01139 0.01190 2.04541 A24 2.03116 0.00107 0.00000 0.01349 0.01398 2.04513 A25 1.64258 0.00273 0.00000 0.03973 0.03973 1.68230 A26 1.69952 -0.00316 0.00000 -0.03588 -0.03577 1.66375 A27 1.68209 0.00152 0.00000 0.01710 0.01694 1.69903 A28 2.07975 0.00055 0.00000 0.00066 0.00056 2.08031 A29 2.11894 -0.00055 0.00000 -0.00402 -0.00431 2.11462 A30 2.02929 -0.00044 0.00000 -0.00464 -0.00456 2.02474 D1 -1.43614 0.00466 0.00000 0.07546 0.07529 -1.36085 D2 1.24186 0.00701 0.00000 0.10345 0.10331 1.34517 D3 0.27488 0.00410 0.00000 0.07186 0.07179 0.34667 D4 2.95289 0.00645 0.00000 0.09985 0.09981 3.05269 D5 3.03251 0.00339 0.00000 0.05162 0.05153 3.08404 D6 -0.57268 0.00574 0.00000 0.07961 0.07955 -0.49313 D7 1.00230 -0.00002 0.00000 0.00011 -0.00131 1.00099 D8 -1.09430 -0.00061 0.00000 -0.00249 -0.00300 -1.09730 D9 3.13611 0.00014 0.00000 0.00573 0.00540 3.14150 D10 -1.08985 -0.00016 0.00000 -0.00293 -0.00366 -1.09352 D11 3.09673 -0.00075 0.00000 -0.00553 -0.00535 3.09138 D12 1.04395 0.00000 0.00000 0.00269 0.00305 1.04700 D13 -3.13366 0.00021 0.00000 0.00451 0.00373 -3.12993 D14 1.05292 -0.00038 0.00000 0.00191 0.00204 1.05497 D15 -0.99985 0.00038 0.00000 0.01013 0.01044 -0.98941 D16 1.45720 -0.00504 0.00000 -0.07621 -0.07623 1.38097 D17 -0.25833 -0.00475 0.00000 -0.08127 -0.08118 -0.33951 D18 -3.07396 -0.00154 0.00000 -0.02563 -0.02568 -3.09965 D19 -1.22179 -0.00731 0.00000 -0.10461 -0.10463 -1.32642 D20 -2.93732 -0.00702 0.00000 -0.10967 -0.10958 -3.04690 D21 0.53023 -0.00381 0.00000 -0.05403 -0.05408 0.47615 D22 -1.05764 0.00053 0.00000 0.01273 0.01410 -1.04354 D23 1.03066 0.00060 0.00000 0.01260 0.01335 1.04401 D24 3.07562 0.00033 0.00000 0.00780 0.00832 3.08395 D25 1.03525 0.00065 0.00000 0.01267 0.01329 1.04854 D26 3.12355 0.00072 0.00000 0.01254 0.01253 3.13609 D27 -1.11467 0.00045 0.00000 0.00775 0.00751 -1.10716 D28 3.08540 0.00022 0.00000 0.00599 0.00627 3.09167 D29 -1.10949 0.00028 0.00000 0.00586 0.00552 -1.10397 D30 0.93547 0.00002 0.00000 0.00106 0.00050 0.93597 D31 1.46299 -0.00492 0.00000 -0.07687 -0.07684 1.38615 D32 -1.16052 -0.00852 0.00000 -0.12417 -0.12416 -1.28468 D33 -0.24555 -0.00498 0.00000 -0.08651 -0.08640 -0.33195 D34 -2.86906 -0.00857 0.00000 -0.13382 -0.13372 -3.00278 D35 -3.03647 -0.00229 0.00000 -0.03601 -0.03605 -3.07252 D36 0.62320 -0.00589 0.00000 -0.08331 -0.08337 0.53983 D37 -1.43352 0.00453 0.00000 0.07513 0.07495 -1.35857 D38 0.32590 0.00256 0.00000 0.05678 0.05670 0.38260 D39 3.10362 0.00109 0.00000 0.03044 0.03036 3.13398 D40 1.19067 0.00821 0.00000 0.12179 0.12167 1.31234 D41 2.95008 0.00624 0.00000 0.10344 0.10342 3.05351 D42 -0.55539 0.00478 0.00000 0.07710 0.07709 -0.47830 Item Value Threshold Converged? Maximum Force 0.011250 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.222577 0.001800 NO RMS Displacement 0.051470 0.001200 NO Predicted change in Energy=-1.472721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257998 0.219841 -1.318371 2 6 0 -1.840629 -0.095259 -0.110658 3 6 0 -1.213915 0.247221 1.073815 4 6 0 -1.824109 2.371114 1.061996 5 6 0 -1.218580 2.702702 -0.137310 6 6 0 -1.825635 2.377388 -1.331061 7 1 0 -0.206270 0.429588 -1.354145 8 1 0 -2.909713 -0.218900 -0.087629 9 1 0 -0.145083 2.790069 -0.139080 10 1 0 -2.884048 2.201808 -1.349216 11 1 0 -1.374791 2.632364 -2.270776 12 1 0 -1.702525 -0.083276 -2.246863 13 1 0 -0.163140 0.463018 1.063299 14 1 0 -1.629644 -0.021156 2.025641 15 1 0 -2.874471 2.150787 1.066649 16 1 0 -1.405599 2.666722 2.004569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377431 0.000000 3 C 2.392748 1.383126 0.000000 4 C 3.258006 2.731004 2.209842 0.000000 5 C 2.749737 2.866398 2.737925 1.383817 0.000000 6 C 2.231005 2.757461 3.270358 2.393065 1.378182 7 H 1.073036 2.119635 2.635070 3.496379 2.769929 8 H 2.106034 1.076457 2.107594 3.034526 3.376115 9 H 3.038977 3.346760 3.013236 2.106475 1.077049 10 H 2.563822 2.810564 3.532823 2.639333 2.119763 11 H 2.596340 3.510419 4.111092 3.373056 2.140333 12 H 1.073118 2.140698 3.372665 4.121573 3.527902 13 H 2.632528 2.122220 1.072756 2.529753 2.751654 14 H 3.373220 2.147971 1.072768 2.586384 3.502389 15 H 3.468408 2.738541 2.526077 1.073231 2.120401 16 H 4.129278 3.505991 2.599429 1.072837 2.150329 6 7 8 9 10 6 C 0.000000 7 H 2.533141 0.000000 8 H 3.076046 3.055029 0.000000 9 H 2.101281 2.655560 4.086530 0.000000 10 H 1.073031 3.211119 2.729852 3.051625 0.000000 11 H 1.073004 2.656666 3.905358 2.466006 1.820029 12 H 2.628444 1.816248 2.477496 3.889022 2.724588 13 H 3.487358 2.418060 3.055047 2.619391 4.030753 14 H 4.130239 3.694877 2.478626 3.846157 4.231402 15 H 2.626864 3.992751 2.636099 3.051560 2.416423 16 H 3.374399 4.210002 3.868652 2.489849 3.694568 11 12 13 14 15 11 H 0.000000 12 H 2.735449 0.000000 13 H 4.158151 3.691249 0.000000 14 H 5.056216 4.273578 1.819660 0.000000 15 H 3.690441 4.164596 3.193727 2.680783 0.000000 16 H 4.275594 5.072014 2.699260 2.697281 1.817544 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 1.062425 -1.216937 -0.238003 2 6 0 1.384618 -0.022309 0.367282 3 6 0 1.098761 1.175408 -0.262637 4 6 0 -1.047863 1.214646 0.260687 5 6 0 -1.385373 0.029025 -0.368075 6 6 0 -1.116099 -1.177369 0.241425 7 1 0 0.894925 -1.239295 -1.297650 8 1 0 1.465075 -0.010566 1.440663 9 1 0 -1.428868 0.037617 -1.444211 10 1 0 -0.984395 -1.208076 1.305900 11 1 0 -1.376684 -2.106666 -0.227447 12 1 0 1.323024 -2.156368 0.210483 13 1 0 0.925833 1.178451 -1.321359 14 1 0 1.374478 2.116725 0.171799 15 1 0 -0.870545 1.205627 1.319130 16 1 0 -1.301660 2.167760 -0.161380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719029 3.7531172 2.4052638 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 229.2601602064 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) = -231.603718307 A.U. after 13 cycles Convg = 0.7777D-08 -V/T = 2.0019 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 -0.007288809 0.010805168 -0.000157459 2 6 0.003564745 0.005182022 0.000538014 3 6 -0.009940790 0.018167379 -0.000437743 4 6 0.008228475 -0.015756226 -0.000561426 5 6 -0.002627316 -0.008148795 -0.000317083 6 6 0.007852484 -0.011416252 0.000496911 7 1 0.001036224 -0.005265158 -0.001224009 8 1 0.001827728 -0.014634150 -0.000159555 9 1 -0.001621285 0.016159733 0.000271762 10 1 -0.000626461 0.003860963 -0.001837525 11 1 0.000664556 -0.001216892 -0.000238517 12 1 -0.001896665 0.002945591 -0.000326043 13 1 0.001421912 -0.005908780 0.001933557 14 1 -0.000972671 0.000549449 0.000075309 15 1 -0.001500521 0.006454516 0.001891296 16 1 0.001878394 -0.001778567 0.000052512 ------------------------------------------------------------------- Cartesian Forces: Max 0.018167379 RMS 0.006227543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008688781 RMS 0.002514776 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 --- -0.04799 0.01011 0.01562 0.01901 0.02251 Eigenvalues --- 0.03564 0.04193 0.04524 0.05765 0.05826 Eigenvalues --- 0.05931 0.06655 0.07038 0.07415 0.07634 Eigenvalues --- 0.07878 0.07901 0.07926 0.08048 0.08295 Eigenvalues --- 0.08946 0.10485 0.11055 0.14132 0.14531 Eigenvalues --- 0.16277 0.17146 0.22889 0.35903 0.35980 Eigenvalues --- 0.35984 0.35984 0.36022 0.36025 0.36044 Eigenvalues --- 0.36102 0.36401 0.37187 0.39573 0.39949 Eigenvalues --- 0.44804 0.449491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A10 1 0.67546 -0.44614 0.22414 0.19921 0.16100 D36 D1 D39 D21 D2 1 0.14960 0.14805 0.13547 0.13337 0.12312 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05583 -0.07587 0.00264 -0.04799 2 R2 -0.62013 0.67546 0.00179 0.01011 3 R3 0.00076 -0.00120 -0.02204 0.01562 4 R4 0.00110 -0.00261 0.00579 0.01901 5 R5 -0.08587 0.04604 -0.00094 0.02251 6 R6 -0.00011 -0.00955 0.00074 0.03564 7 R7 0.41483 -0.44614 0.00352 0.04193 8 R8 -0.00457 -0.00121 -0.00152 0.04524 9 R9 -0.00548 -0.00125 -0.00066 0.05765 10 R10 -0.07497 0.05273 -0.00015 0.05826 11 R11 -0.00443 0.00172 -0.00035 0.05931 12 R12 -0.00546 -0.00168 0.00002 0.06655 13 R13 0.06698 -0.10352 -0.00015 0.07038 14 R14 0.00006 -0.01192 -0.00038 0.07415 15 R15 0.00057 0.00281 -0.00048 0.07634 16 R16 0.00127 0.00055 0.00010 0.07878 17 A1 0.14289 -0.07160 0.00025 0.07901 18 A2 0.01110 0.01348 0.00025 0.07926 19 A3 -0.04309 0.02134 -0.00062 0.08048 20 A4 -0.05877 -0.00100 0.00087 0.08295 21 A5 0.01738 -0.02895 -0.00011 0.08946 22 A6 -0.00949 0.00557 0.00016 0.10485 23 A7 -0.00686 -0.00983 0.00044 0.11055 24 A8 -0.02906 -0.00085 -0.00019 0.14132 25 A9 -0.01104 0.00063 -0.00018 0.14531 26 A10 -0.06890 0.16100 0.00040 0.16277 27 A11 0.00101 -0.01443 -0.00004 0.17146 28 A12 0.04451 -0.01888 -0.00070 0.22889 29 A13 -0.01670 -0.08785 0.00007 0.35903 30 A14 -0.06012 0.01571 0.00003 0.35980 31 A15 0.00849 -0.00220 0.00035 0.35984 32 A16 -0.03243 0.11581 -0.00012 0.35984 33 A17 -0.03725 -0.05146 0.00006 0.36022 34 A18 -0.06473 0.01569 0.00021 0.36025 35 A19 -0.00169 -0.01057 0.00005 0.36044 36 A20 0.04206 -0.02020 0.00020 0.36102 37 A21 0.01119 -0.00224 0.00010 0.36401 38 A22 0.00834 0.00125 -0.00008 0.37187 39 A23 -0.01431 -0.00434 0.00083 0.39573 40 A24 -0.04409 -0.01529 0.00045 0.39949 41 A25 0.11059 -0.06750 0.00098 0.44804 42 A26 0.00661 -0.01963 0.00237 0.44949 43 A27 -0.08073 0.00087 0.000001000.00000 44 A28 -0.09028 0.03257 0.000001000.00000 45 A29 0.02198 0.01217 0.000001000.00000 46 A30 0.05302 -0.01163 0.000001000.00000 47 D1 -0.02431 0.14805 0.000001000.00000 48 D2 -0.14465 0.12312 0.000001000.00000 49 D3 -0.00737 0.10791 0.000001000.00000 50 D4 -0.12771 0.08298 0.000001000.00000 51 D5 -0.12734 0.22414 0.000001000.00000 52 D6 -0.24768 0.19921 0.000001000.00000 53 D7 -0.00339 0.00289 0.000001000.00000 54 D8 0.06843 -0.01507 0.000001000.00000 55 D9 0.02674 0.00045 0.000001000.00000 56 D10 -0.02432 -0.00072 0.000001000.00000 57 D11 0.04750 -0.01868 0.000001000.00000 58 D12 0.00580 -0.00316 0.000001000.00000 59 D13 -0.00458 -0.00186 0.000001000.00000 60 D14 0.06725 -0.01983 0.000001000.00000 61 D15 0.02555 -0.00430 0.000001000.00000 62 D16 -0.13258 -0.01130 0.000001000.00000 63 D17 -0.07360 0.00040 0.000001000.00000 64 D18 -0.23846 0.10817 0.000001000.00000 65 D19 -0.00824 0.01390 0.000001000.00000 66 D20 0.05074 0.02560 0.000001000.00000 67 D21 -0.11413 0.13337 0.000001000.00000 68 D22 0.03319 0.01712 0.000001000.00000 69 D23 0.02016 0.01473 0.000001000.00000 70 D24 0.01344 0.00414 0.000001000.00000 71 D25 0.02093 0.01193 0.000001000.00000 72 D26 0.00790 0.00954 0.000001000.00000 73 D27 0.00118 -0.00105 0.000001000.00000 74 D28 0.01682 -0.00506 0.000001000.00000 75 D29 0.00379 -0.00745 0.000001000.00000 76 D30 -0.00293 -0.01804 0.000001000.00000 77 D31 -0.14131 0.01305 0.000001000.00000 78 D32 -0.01515 0.05910 0.000001000.00000 79 D33 -0.07930 0.00847 0.000001000.00000 80 D34 0.04686 0.05452 0.000001000.00000 81 D35 -0.22936 0.10356 0.000001000.00000 82 D36 -0.10320 0.14960 0.000001000.00000 83 D37 0.02260 0.09604 0.000001000.00000 84 D38 0.07618 0.04045 0.000001000.00000 85 D39 0.04230 0.13547 0.000001000.00000 86 D40 -0.09576 0.05287 0.000001000.00000 87 D41 -0.04217 -0.00273 0.000001000.00000 88 D42 -0.07606 0.09230 0.000001000.00000 RFO step: Lambda0=1.444192594D-04 Lambda=-1.65123930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.04493562 RMS(Int)= 0.00277073 Iteration 2 RMS(Cart)= 0.00356590 RMS(Int)= 0.00053455 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00053455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60297 0.00160 0.00000 0.00703 0.00714 2.61010 R2 4.21599 -0.00597 0.00000 -0.22087 -0.22090 3.99508 R3 2.02774 0.00003 0.00000 -0.00077 -0.00077 2.02698 R4 2.02790 0.00024 0.00000 0.00163 0.00163 2.02953 R5 2.61373 0.00128 0.00000 0.00553 0.00544 2.61917 R6 2.03421 -0.00014 0.00000 0.00057 0.00057 2.03477 R7 4.17600 -0.00869 0.00000 -0.16992 -0.16988 4.00611 R8 2.02722 0.00019 0.00000 0.00025 0.00025 2.02746 R9 2.02724 0.00031 0.00000 0.00186 0.00186 2.02909 R10 2.61504 0.00118 0.00000 0.00369 0.00358 2.61862 R11 2.02811 0.00015 0.00000 -0.00041 -0.00041 2.02770 R12 2.02737 0.00029 0.00000 0.00181 0.00181 2.02918 R13 2.60439 0.00129 0.00000 0.00893 0.00902 2.61340 R14 2.03533 -0.00031 0.00000 0.00020 0.00020 2.03553 R15 2.02774 0.00002 0.00000 -0.00112 -0.00112 2.02662 R16 2.02768 0.00020 0.00000 0.00151 0.00151 2.02919 A1 1.68967 0.00136 0.00000 0.04491 0.04491 1.73458 A2 2.08120 -0.00026 0.00000 -0.00514 -0.00595 2.07526 A3 2.11623 -0.00008 0.00000 -0.00752 -0.00800 2.10823 A4 1.63099 -0.00009 0.00000 -0.00384 -0.00378 1.62721 A5 1.73437 0.00013 0.00000 0.00930 0.00931 1.74368 A6 2.01793 -0.00023 0.00000 -0.00760 -0.00786 2.01007 A7 2.09735 -0.00005 0.00000 -0.00490 -0.00676 2.09059 A8 2.05457 0.00021 0.00000 0.00741 0.00824 2.06281 A9 2.04894 0.00040 0.00000 0.00638 0.00712 2.05606 A10 1.67929 0.00210 0.00000 0.03646 0.03636 1.71565 A11 2.07744 -0.00034 0.00000 -0.00666 -0.00812 2.06932 A12 2.12033 -0.00044 0.00000 -0.00842 -0.00904 2.11129 A13 1.64795 0.00020 0.00000 0.01343 0.01372 1.66167 A14 1.70942 0.00113 0.00000 0.02022 0.02018 1.72960 A15 2.02485 -0.00051 0.00000 -0.01105 -0.01178 2.01307 A16 1.68515 0.00228 0.00000 0.03988 0.03972 1.72487 A17 1.64377 0.00017 0.00000 0.01233 0.01263 1.65640 A18 1.72380 0.00055 0.00000 0.01212 0.01212 1.73592 A19 2.07282 -0.00033 0.00000 -0.00623 -0.00766 2.06517 A20 2.12317 -0.00051 0.00000 -0.00955 -0.00995 2.11323 A21 2.02033 -0.00035 0.00000 -0.00943 -0.00999 2.01033 A22 2.09599 -0.00048 0.00000 -0.00347 -0.00552 2.09047 A23 2.04541 0.00074 0.00000 0.00815 0.00870 2.05412 A24 2.04513 0.00067 0.00000 0.01190 0.01260 2.05773 A25 1.68230 0.00178 0.00000 0.04679 0.04673 1.72903 A26 1.66375 -0.00128 0.00000 -0.01785 -0.01774 1.64601 A27 1.69903 0.00130 0.00000 0.02513 0.02511 1.72414 A28 2.08031 0.00014 0.00000 -0.00589 -0.00642 2.07389 A29 2.11462 -0.00032 0.00000 -0.00650 -0.00758 2.10705 A30 2.02474 -0.00053 0.00000 -0.00869 -0.00887 2.01587 D1 -1.36085 0.00342 0.00000 0.06661 0.06667 -1.29419 D2 1.34517 0.00491 0.00000 0.09053 0.09061 1.43578 D3 0.34667 0.00406 0.00000 0.08725 0.08711 0.43378 D4 3.05269 0.00555 0.00000 0.11117 0.11105 -3.11944 D5 3.08404 0.00239 0.00000 0.02786 0.02793 3.11197 D6 -0.49313 0.00388 0.00000 0.05178 0.05188 -0.44125 D7 1.00099 -0.00037 0.00000 -0.00876 -0.01006 0.99092 D8 -1.09730 -0.00059 0.00000 -0.00756 -0.00807 -1.10538 D9 3.14150 -0.00002 0.00000 0.00048 0.00041 -3.14128 D10 -1.09352 -0.00029 0.00000 -0.00909 -0.00996 -1.10348 D11 3.09138 -0.00050 0.00000 -0.00789 -0.00797 3.08341 D12 1.04700 0.00006 0.00000 0.00015 0.00051 1.04751 D13 -3.12993 -0.00005 0.00000 -0.00188 -0.00247 -3.13240 D14 1.05497 -0.00027 0.00000 -0.00068 -0.00048 1.05449 D15 -0.98941 0.00030 0.00000 0.00736 0.00800 -0.98141 D16 1.38097 -0.00322 0.00000 -0.07606 -0.07585 1.30512 D17 -0.33951 -0.00459 0.00000 -0.11141 -0.11105 -0.45056 D18 -3.09965 -0.00060 0.00000 -0.03006 -0.03016 -3.12980 D19 -1.32642 -0.00466 0.00000 -0.10016 -0.09999 -1.42641 D20 -3.04690 -0.00604 0.00000 -0.13551 -0.13519 3.10110 D21 0.47615 -0.00204 0.00000 -0.05416 -0.05430 0.42185 D22 -1.04354 0.00059 0.00000 0.01696 0.01807 -1.02547 D23 1.04401 0.00063 0.00000 0.01871 0.01946 1.06346 D24 3.08395 0.00039 0.00000 0.01358 0.01402 3.09797 D25 1.04854 0.00060 0.00000 0.01800 0.01864 1.06718 D26 3.13609 0.00064 0.00000 0.01975 0.02003 -3.12707 D27 -1.10716 0.00040 0.00000 0.01462 0.01459 -1.09256 D28 3.09167 0.00030 0.00000 0.01254 0.01290 3.10457 D29 -1.10397 0.00034 0.00000 0.01429 0.01428 -1.08969 D30 0.93597 0.00010 0.00000 0.00916 0.00885 0.94482 D31 1.38615 -0.00326 0.00000 -0.08166 -0.08143 1.30472 D32 -1.28468 -0.00555 0.00000 -0.12272 -0.12252 -1.40720 D33 -0.33195 -0.00469 0.00000 -0.11751 -0.11716 -0.44911 D34 -3.00278 -0.00698 0.00000 -0.15857 -0.15825 3.12216 D35 -3.07252 -0.00121 0.00000 -0.04311 -0.04319 -3.11571 D36 0.53983 -0.00350 0.00000 -0.08418 -0.08428 0.45555 D37 -1.35857 0.00333 0.00000 0.07298 0.07303 -1.28554 D38 0.38260 0.00291 0.00000 0.07838 0.07823 0.46083 D39 3.13398 0.00071 0.00000 0.01441 0.01452 -3.13469 D40 1.31234 0.00564 0.00000 0.11306 0.11317 1.42550 D41 3.05351 0.00522 0.00000 0.11846 0.11837 -3.11131 D42 -0.47830 0.00302 0.00000 0.05449 0.05466 -0.42364 Item Value Threshold Converged? Maximum Force 0.008689 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.212522 0.001800 NO RMS Displacement 0.045504 0.001200 NO Predicted change in Energy=-1.004069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288544 0.270084 -1.317965 2 6 0 -1.855115 -0.092387 -0.111588 3 6 0 -1.246773 0.284210 1.075466 4 6 0 -1.791444 2.332944 1.061935 5 6 0 -1.206472 2.700581 -0.139251 6 6 0 -1.793631 2.322914 -1.333056 7 1 0 -0.234844 0.466766 -1.357575 8 1 0 -2.909954 -0.307373 -0.089213 9 1 0 -0.148416 2.902530 -0.139650 10 1 0 -2.851060 2.145568 -1.355857 11 1 0 -1.349993 2.594070 -2.272583 12 1 0 -1.731302 -0.035955 -2.247342 13 1 0 -0.189165 0.464635 1.075178 14 1 0 -1.664849 0.003621 2.023845 15 1 0 -2.848116 2.147060 1.077780 16 1 0 -1.366472 2.634761 2.000735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381207 0.000000 3 C 2.393838 1.386003 0.000000 4 C 3.189393 2.695077 2.119943 0.000000 5 C 2.702484 2.867433 2.704812 1.385712 0.000000 6 C 2.114107 2.707294 3.202553 2.395013 1.382953 7 H 1.072631 2.119060 2.641404 3.429235 2.723656 8 H 2.114772 1.076756 2.114857 3.089900 3.457187 9 H 3.101305 3.447193 3.088445 2.113711 1.077156 10 H 2.441379 2.747462 3.456837 2.646435 2.119632 11 H 2.513161 3.484551 4.068850 3.373733 2.140805 12 H 1.073981 2.140084 3.373178 4.070211 3.494013 13 H 2.640761 2.119924 1.072887 2.461311 2.740293 14 H 3.373471 2.146041 1.073751 2.523300 3.487505 15 H 3.419781 2.723191 2.456525 1.073015 2.117203 16 H 4.075726 3.483966 2.528940 1.073797 2.146969 6 7 8 9 10 6 C 0.000000 7 H 2.423985 0.000000 8 H 3.116365 3.060106 0.000000 9 H 2.113505 2.724657 4.234633 0.000000 10 H 1.072440 3.108531 2.761300 3.058829 0.000000 11 H 1.073802 2.570257 3.952082 2.467455 1.815143 12 H 2.530626 1.812126 2.473946 3.947479 2.609147 13 H 3.439055 2.433182 3.058512 2.724115 3.977581 14 H 4.082216 3.700462 2.472249 3.922239 4.173418 15 H 2.637233 3.947598 2.718444 3.056346 2.433639 16 H 3.375482 4.154399 3.925095 2.477218 3.702705 11 12 13 14 15 11 H 0.000000 12 H 2.657643 0.000000 13 H 4.133947 3.697014 0.000000 14 H 5.026813 4.271887 1.813876 0.000000 15 H 3.697178 4.131497 3.146519 2.624784 0.000000 16 H 4.273544 5.031102 2.636694 2.648105 1.812448 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 0.983165 -1.229975 -0.249303 2 6 0 1.393645 -0.044553 0.328636 3 6 0 1.068284 1.162256 -0.270326 4 6 0 -0.980816 1.228955 0.269027 5 6 0 -1.396189 0.049091 -0.327280 6 6 0 -1.069977 -1.164325 0.250444 7 1 0 0.788052 -1.252369 -1.303801 8 1 0 1.606330 -0.040146 1.384169 9 1 0 -1.594929 0.066128 -1.385806 10 1 0 -0.896779 -1.203517 1.308080 11 1 0 -1.378526 -2.087973 -0.202019 12 1 0 1.249178 -2.174995 0.186140 13 1 0 0.891054 1.178508 -1.328349 14 1 0 1.386698 2.094577 0.156677 15 1 0 -0.797484 1.228028 1.326264 16 1 0 -1.242270 2.183063 -0.148538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964594 3.9143918 2.4596533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0002665555 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) = -231.613395482 A.U. after 12 cycles Convg = 0.6212D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003168648 0.008417827 -0.001088067 2 6 0.001975823 0.001790843 0.003204817 3 6 -0.006417645 0.010099152 -0.002267856 4 6 0.004866368 -0.008488450 -0.001691958 5 6 -0.000793444 -0.003608818 0.001515184 6 6 0.004054346 -0.008641912 0.000686673 7 1 0.001513911 -0.005860396 -0.001345399 8 1 0.002330242 -0.008875670 -0.000402931 9 1 -0.002447412 0.009392032 -0.000231818 10 1 -0.001341270 0.004758059 -0.001868482 11 1 0.000272237 -0.000161400 -0.000165733 12 1 -0.001164265 0.001444729 -0.000130675 13 1 0.000968314 -0.003769942 0.001907176 14 1 -0.000869354 0.000205189 -0.000062883 15 1 -0.001119968 0.004068624 0.002069626 16 1 0.001340765 -0.000769867 -0.000127673 ------------------------------------------------------------------- Cartesian Forces: Max 0.010099152 RMS 0.003943880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004863579 RMS 0.001578357 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04735 0.01031 0.01485 0.02066 0.02245 Eigenvalues --- 0.03450 0.04288 0.04442 0.05784 0.05854 Eigenvalues --- 0.05988 0.06681 0.07221 0.07280 0.07629 Eigenvalues --- 0.07874 0.07888 0.08031 0.08044 0.08426 Eigenvalues --- 0.09121 0.10224 0.11264 0.14348 0.14676 Eigenvalues --- 0.16444 0.17249 0.22812 0.35904 0.35980 Eigenvalues --- 0.35984 0.35984 0.36022 0.36025 0.36046 Eigenvalues --- 0.36102 0.36401 0.37180 0.39632 0.39946 Eigenvalues --- 0.44805 0.449591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A10 1 0.65862 -0.46648 0.22517 0.20192 0.16512 D1 D36 D39 D2 D21 1 0.15250 0.14018 0.13510 0.12925 0.12656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05801 -0.07668 0.00302 -0.04735 2 R2 -0.64055 0.65862 0.00124 0.01031 3 R3 0.00073 -0.00140 -0.01117 0.01485 4 R4 0.00139 -0.00252 -0.00745 0.02066 5 R5 -0.08501 0.04743 -0.00125 0.02245 6 R6 -0.00002 -0.00952 0.00034 0.03450 7 R7 0.38894 -0.46648 0.00150 0.04288 8 R8 -0.00439 -0.00130 -0.00065 0.04442 9 R9 -0.00505 -0.00116 0.00018 0.05784 10 R10 -0.07454 0.05391 0.00025 0.05854 11 R11 -0.00436 0.00157 0.00015 0.05988 12 R12 -0.00504 -0.00160 0.00085 0.06681 13 R13 0.06894 -0.10398 0.00094 0.07221 14 R14 0.00009 -0.01186 0.00007 0.07280 15 R15 0.00047 0.00259 0.00151 0.07629 16 R16 0.00155 0.00062 0.00069 0.07874 17 A1 0.14745 -0.06842 0.00016 0.07888 18 A2 0.00913 0.01265 -0.00069 0.08031 19 A3 -0.04891 0.02613 -0.00050 0.08044 20 A4 -0.06003 -0.00221 0.00187 0.08426 21 A5 0.02151 -0.02935 0.00102 0.09121 22 A6 -0.01124 0.00661 -0.00005 0.10224 23 A7 -0.01104 -0.01199 0.00001 0.11264 24 A8 -0.02397 0.00045 -0.00033 0.14348 25 A9 -0.00807 0.00254 -0.00045 0.14676 26 A10 -0.06535 0.16512 -0.00026 0.16444 27 A11 0.00149 -0.01779 0.00019 0.17249 28 A12 0.04969 -0.02291 -0.00032 0.22812 29 A13 -0.01044 -0.08819 0.00041 0.35904 30 A14 -0.05901 0.01768 0.00002 0.35980 31 A15 0.00912 -0.00509 0.00037 0.35984 32 A16 -0.02689 0.12033 0.00015 0.35984 33 A17 -0.03288 -0.05203 0.00012 0.36022 34 A18 -0.06392 0.01752 0.00018 0.36025 35 A19 -0.00192 -0.01409 0.00051 0.36046 36 A20 0.04565 -0.02301 0.00018 0.36102 37 A21 0.01213 -0.00477 0.00001 0.36401 38 A22 0.00574 -0.00060 -0.00068 0.37180 39 A23 -0.01062 -0.00257 0.00242 0.39632 40 A24 -0.03866 -0.01263 0.00012 0.39946 41 A25 0.11272 -0.06384 -0.00038 0.44805 42 A26 0.00619 -0.02266 0.00255 0.44959 43 A27 -0.07609 0.00256 0.000001000.00000 44 A28 -0.09343 0.03188 0.000001000.00000 45 A29 0.01873 0.01595 0.000001000.00000 46 A30 0.05398 -0.01060 0.000001000.00000 47 D1 -0.01699 0.15250 0.000001000.00000 48 D2 -0.13328 0.12925 0.000001000.00000 49 D3 0.00136 0.11310 0.000001000.00000 50 D4 -0.11493 0.08985 0.000001000.00000 51 D5 -0.12538 0.22517 0.000001000.00000 52 D6 -0.24167 0.20192 0.000001000.00000 53 D7 -0.00574 -0.00373 0.000001000.00000 54 D8 0.06869 -0.01988 0.000001000.00000 55 D9 0.02438 -0.00465 0.000001000.00000 56 D10 -0.02538 -0.00522 0.000001000.00000 57 D11 0.04904 -0.02137 0.000001000.00000 58 D12 0.00474 -0.00615 0.000001000.00000 59 D13 -0.00370 -0.00713 0.000001000.00000 60 D14 0.07073 -0.02328 0.000001000.00000 61 D15 0.02642 -0.00806 0.000001000.00000 62 D16 -0.13613 -0.02096 0.000001000.00000 63 D17 -0.08636 -0.00965 0.000001000.00000 64 D18 -0.23500 0.10293 0.000001000.00000 65 D19 -0.01660 0.00266 0.000001000.00000 66 D20 0.03318 0.01397 0.000001000.00000 67 D21 -0.11546 0.12656 0.000001000.00000 68 D22 0.03863 0.02329 0.000001000.00000 69 D23 0.02413 0.01948 0.000001000.00000 70 D24 0.01762 0.00578 0.000001000.00000 71 D25 0.02551 0.01674 0.000001000.00000 72 D26 0.01101 0.01293 0.000001000.00000 73 D27 0.00450 -0.00076 0.000001000.00000 74 D28 0.02176 -0.00512 0.000001000.00000 75 D29 0.00726 -0.00893 0.000001000.00000 76 D30 0.00075 -0.02263 0.000001000.00000 77 D31 -0.14846 0.00257 0.000001000.00000 78 D32 -0.02940 0.04540 0.000001000.00000 79 D33 -0.09414 -0.00261 0.000001000.00000 80 D34 0.02492 0.04022 0.000001000.00000 81 D35 -0.22875 0.09735 0.000001000.00000 82 D36 -0.10969 0.14018 0.000001000.00000 83 D37 0.03602 0.10118 0.000001000.00000 84 D38 0.08519 0.04545 0.000001000.00000 85 D39 0.04704 0.13510 0.000001000.00000 86 D40 -0.07648 0.06070 0.000001000.00000 87 D41 -0.02730 0.00497 0.000001000.00000 88 D42 -0.06546 0.09462 0.000001000.00000 RFO step: Lambda0=1.923504096D-04 Lambda=-7.79915277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04052066 RMS(Int)= 0.00275854 Iteration 2 RMS(Cart)= 0.00346471 RMS(Int)= 0.00080781 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00080781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00258 0.00000 0.01851 0.01862 2.62872 R2 3.99508 -0.00105 0.00000 -0.22105 -0.22119 3.77390 R3 2.02698 0.00046 0.00000 0.00155 0.00155 2.02853 R4 2.02953 0.00018 0.00000 0.00207 0.00207 2.03160 R5 2.61917 -0.00059 0.00000 -0.00230 -0.00240 2.61676 R6 2.03477 -0.00052 0.00000 0.00026 0.00026 2.03504 R7 4.00611 -0.00350 0.00000 -0.09626 -0.09612 3.90999 R8 2.02746 0.00032 0.00000 0.00146 0.00146 2.02892 R9 2.02909 0.00023 0.00000 0.00229 0.00229 2.03139 R10 2.61862 -0.00006 0.00000 -0.00391 -0.00403 2.61459 R11 2.02770 0.00043 0.00000 0.00104 0.00104 2.02874 R12 2.02918 0.00020 0.00000 0.00224 0.00224 2.03143 R13 2.61340 0.00154 0.00000 0.01840 0.01849 2.63190 R14 2.03553 -0.00064 0.00000 -0.00029 -0.00029 2.03524 R15 2.02662 0.00058 0.00000 0.00126 0.00126 2.02788 R16 2.02919 0.00022 0.00000 0.00224 0.00224 2.03144 A1 1.73458 0.00028 0.00000 0.04679 0.04655 1.78114 A2 2.07526 -0.00053 0.00000 -0.01218 -0.01518 2.06007 A3 2.10823 -0.00007 0.00000 -0.01701 -0.01827 2.08996 A4 1.62721 0.00194 0.00000 0.04318 0.04334 1.67055 A5 1.74368 0.00025 0.00000 0.01374 0.01426 1.75795 A6 2.01007 -0.00049 0.00000 -0.01712 -0.01882 1.99125 A7 2.09059 -0.00015 0.00000 -0.00204 -0.00403 2.08656 A8 2.06281 0.00005 0.00000 0.00198 0.00294 2.06575 A9 2.05606 0.00035 0.00000 0.00581 0.00666 2.06271 A10 1.71565 0.00164 0.00000 0.03123 0.03103 1.74668 A11 2.06932 -0.00024 0.00000 -0.00234 -0.00407 2.06525 A12 2.11129 -0.00040 0.00000 -0.01466 -0.01498 2.09631 A13 1.66167 0.00025 0.00000 0.02527 0.02544 1.68711 A14 1.72960 0.00043 0.00000 0.01662 0.01672 1.74633 A15 2.01307 -0.00042 0.00000 -0.01558 -0.01644 1.99664 A16 1.72487 0.00132 0.00000 0.02990 0.02958 1.75445 A17 1.65640 0.00033 0.00000 0.02365 0.02383 1.68023 A18 1.73592 0.00039 0.00000 0.01121 0.01133 1.74724 A19 2.06517 -0.00008 0.00000 0.00082 -0.00074 2.06442 A20 2.11323 -0.00045 0.00000 -0.01587 -0.01591 2.09732 A21 2.01033 -0.00042 0.00000 -0.01450 -0.01514 1.99520 A22 2.09047 -0.00026 0.00000 -0.00024 -0.00235 2.08812 A23 2.05412 0.00062 0.00000 0.00518 0.00591 2.06003 A24 2.05773 0.00009 0.00000 0.00618 0.00709 2.06482 A25 1.72903 0.00080 0.00000 0.05134 0.05110 1.78013 A26 1.64601 0.00116 0.00000 0.02732 0.02752 1.67353 A27 1.72414 0.00081 0.00000 0.03160 0.03207 1.75621 A28 2.07389 -0.00017 0.00000 -0.01180 -0.01449 2.05940 A29 2.10705 -0.00034 0.00000 -0.01709 -0.01924 2.08780 A30 2.01587 -0.00071 0.00000 -0.01979 -0.02172 1.99414 D1 -1.29419 0.00185 0.00000 0.06096 0.06116 -1.23303 D2 1.43578 0.00256 0.00000 0.07762 0.07781 1.51359 D3 0.43378 0.00415 0.00000 0.13576 0.13509 0.56887 D4 -3.11944 0.00486 0.00000 0.15243 0.15175 -2.96769 D5 3.11197 0.00139 0.00000 0.01867 0.01927 3.13124 D6 -0.44125 0.00210 0.00000 0.03533 0.03592 -0.40533 D7 0.99092 -0.00022 0.00000 -0.01496 -0.01551 0.97541 D8 -1.10538 -0.00046 0.00000 -0.01828 -0.01860 -1.12398 D9 -3.14128 -0.00011 0.00000 -0.00887 -0.00858 3.13333 D10 -1.10348 -0.00016 0.00000 -0.01962 -0.02054 -1.12402 D11 3.08341 -0.00039 0.00000 -0.02294 -0.02363 3.05978 D12 1.04751 -0.00005 0.00000 -0.01353 -0.01360 1.03391 D13 -3.13240 -0.00012 0.00000 -0.01372 -0.01408 3.13671 D14 1.05449 -0.00036 0.00000 -0.01703 -0.01717 1.03733 D15 -0.98141 -0.00001 0.00000 -0.00763 -0.00714 -0.98855 D16 1.30512 -0.00186 0.00000 -0.07973 -0.07944 1.22568 D17 -0.45056 -0.00305 0.00000 -0.12675 -0.12635 -0.57691 D18 -3.12980 -0.00037 0.00000 -0.04357 -0.04372 3.10967 D19 -1.42641 -0.00250 0.00000 -0.09545 -0.09520 -1.52161 D20 3.10110 -0.00369 0.00000 -0.14247 -0.14211 2.95898 D21 0.42185 -0.00101 0.00000 -0.05929 -0.05948 0.36237 D22 -1.02547 0.00047 0.00000 0.02804 0.02901 -0.99645 D23 1.06346 0.00071 0.00000 0.03987 0.04054 1.10400 D24 3.09797 0.00043 0.00000 0.03237 0.03284 3.13081 D25 1.06718 0.00059 0.00000 0.03711 0.03774 1.10492 D26 -3.12707 0.00084 0.00000 0.04894 0.04926 -3.07781 D27 -1.09256 0.00055 0.00000 0.04145 0.04157 -1.05100 D28 3.10457 0.00029 0.00000 0.02981 0.03021 3.13478 D29 -1.08969 0.00053 0.00000 0.04163 0.04174 -1.04795 D30 0.94482 0.00025 0.00000 0.03414 0.03404 0.97886 D31 1.30472 -0.00194 0.00000 -0.08588 -0.08550 1.21922 D32 -1.40720 -0.00308 0.00000 -0.11537 -0.11502 -1.52223 D33 -0.44911 -0.00306 0.00000 -0.13089 -0.13052 -0.57963 D34 3.12216 -0.00420 0.00000 -0.16038 -0.16005 2.96210 D35 -3.11571 -0.00072 0.00000 -0.05746 -0.05756 3.10991 D36 0.45555 -0.00186 0.00000 -0.08696 -0.08709 0.36846 D37 -1.28554 0.00145 0.00000 0.06369 0.06385 -1.22169 D38 0.46083 0.00324 0.00000 0.12275 0.12207 0.58290 D39 -3.13469 0.00005 0.00000 -0.00291 -0.00217 -3.13686 D40 1.42550 0.00273 0.00000 0.09299 0.09317 1.51867 D41 -3.11131 0.00451 0.00000 0.15206 0.15139 -2.95992 D42 -0.42364 0.00132 0.00000 0.02640 0.02715 -0.39649 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.199469 0.001800 NO RMS Displacement 0.040770 0.001200 NO Predicted change in Energy=-5.044602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309773 0.321806 -1.321082 2 6 0 -1.856338 -0.096506 -0.112226 3 6 0 -1.271761 0.305322 1.077011 4 6 0 -1.767541 2.314080 1.063540 5 6 0 -1.207101 2.704593 -0.139664 6 6 0 -1.768906 2.265314 -1.335963 7 1 0 -0.246838 0.462669 -1.372300 8 1 0 -2.890603 -0.396003 -0.094879 9 1 0 -0.173747 3.008085 -0.141845 10 1 0 -2.832434 2.126876 -1.372102 11 1 0 -1.330605 2.565342 -2.270563 12 1 0 -1.755391 0.003907 -2.246370 13 1 0 -0.206857 0.439968 1.101316 14 1 0 -1.703771 0.011639 2.016513 15 1 0 -2.830857 2.172711 1.107313 16 1 0 -1.323629 2.624228 1.992163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391061 0.000000 3 C 2.398451 1.384731 0.000000 4 C 3.140880 2.683512 2.069079 0.000000 5 C 2.661572 2.875485 2.690907 1.383579 0.000000 6 C 1.997060 2.661460 3.148200 2.399999 1.392740 7 H 1.073451 2.119187 2.659765 3.416662 2.732713 8 H 2.125523 1.076895 2.117979 3.154006 3.528439 9 H 3.145989 3.531356 3.161672 2.115366 1.077002 10 H 2.362070 2.735594 3.428106 2.664844 2.119992 11 H 2.436268 3.467023 4.039481 3.371986 2.139013 12 H 1.075078 2.138889 3.371886 4.036403 3.468795 13 H 2.664282 2.116903 1.073658 2.439151 2.769304 14 H 3.375052 2.136937 1.074963 2.492681 3.485366 15 H 3.411253 2.754325 2.432866 1.073565 2.115285 16 H 4.034716 3.480607 2.493495 1.074984 2.136521 6 7 8 9 10 6 C 0.000000 7 H 2.359564 0.000000 8 H 3.143422 3.059185 0.000000 9 H 2.126537 2.828163 4.355609 0.000000 10 H 1.073109 3.074880 2.828356 3.059196 0.000000 11 H 1.074989 2.530348 3.992087 2.462881 1.804155 12 H 2.437823 1.802829 2.465269 3.994460 2.536013 13 H 3.422311 2.474043 3.054869 2.853378 3.982098 14 H 4.040098 3.716199 2.456159 3.997270 4.151002 15 H 2.665692 3.968612 2.836746 3.052619 2.479839 16 H 3.376909 4.141428 3.991610 2.454296 3.720501 11 12 13 14 15 11 H 0.000000 12 H 2.596531 0.000000 13 H 4.141206 3.714177 0.000000 14 H 5.003966 4.263203 1.806047 0.000000 15 H 3.716849 4.136125 3.144489 2.601384 0.000000 16 H 4.263139 5.001766 2.609939 2.640212 1.805149 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 0.932999 -1.224739 -0.250532 2 6 0 1.404998 -0.036184 0.296829 3 6 0 1.033349 1.171536 -0.269537 4 6 0 -0.963897 1.224277 0.268347 5 6 0 -1.408209 0.040516 -0.293425 6 6 0 -0.999862 -1.175377 0.249327 7 1 0 0.768359 -1.261617 -1.310640 8 1 0 1.726348 -0.038476 1.324658 9 1 0 -1.732995 0.058096 -1.320138 10 1 0 -0.840716 -1.225719 1.309375 11 1 0 -1.341744 -2.094965 -0.190078 12 1 0 1.227222 -2.164512 0.180808 13 1 0 0.877545 1.209931 -1.331136 14 1 0 1.368933 2.096301 0.163753 15 1 0 -0.799005 1.253693 1.328766 16 1 0 -1.250221 2.167095 -0.161424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137194 4.0286746 2.4893503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1006599940 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) = -231.618683545 A.U. after 12 cycles Convg = 0.7293D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001201293 0.008920704 -0.003846564 2 6 -0.000624516 0.001367739 0.008060529 3 6 -0.002690852 -0.005736595 -0.004093828 4 6 0.001324051 0.005874103 -0.002958061 5 6 0.001842144 -0.002122094 0.006363774 6 6 -0.000489656 -0.008526294 -0.002037702 7 1 0.001428817 -0.004013778 -0.001255887 8 1 0.001691551 -0.003291466 -0.000415918 9 1 -0.001705201 0.003299483 -0.000646096 10 1 -0.001601792 0.003682451 -0.001519795 11 1 0.000230674 0.000522152 -0.000222065 12 1 -0.000593533 -0.000248227 -0.000085691 13 1 -0.000054441 0.001033640 0.001317008 14 1 -0.000966540 0.000758897 -0.000019227 15 1 -0.000082220 -0.000777416 0.001445542 16 1 0.001090221 -0.000743297 -0.000086018 ------------------------------------------------------------------- Cartesian Forces: Max 0.008920704 RMS 0.003116685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005573589 RMS 0.001287592 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04892 0.01046 0.01220 0.02155 0.02320 Eigenvalues --- 0.03323 0.04360 0.04384 0.05808 0.05885 Eigenvalues --- 0.06046 0.06811 0.07029 0.07427 0.07682 Eigenvalues --- 0.07847 0.07875 0.08021 0.08156 0.08485 Eigenvalues --- 0.09271 0.10017 0.11578 0.14513 0.14800 Eigenvalues --- 0.16614 0.17394 0.22747 0.35904 0.35980 Eigenvalues --- 0.35984 0.35984 0.36022 0.36025 0.36045 Eigenvalues --- 0.36102 0.36401 0.37172 0.39665 0.39961 Eigenvalues --- 0.44800 0.449491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D6 A10 1 0.68518 -0.45302 0.21437 0.18833 0.15755 D36 D1 D21 D39 A16 1 0.14890 0.13926 0.13214 0.12929 0.11450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06104 -0.08197 -0.00370 -0.04892 2 R2 -0.64860 0.68518 -0.00132 0.01046 3 R3 0.00106 -0.00225 0.00505 0.01220 4 R4 0.00172 -0.00308 0.00180 0.02155 5 R5 -0.08546 0.04982 -0.00139 0.02320 6 R6 0.00002 -0.00916 0.00029 0.03323 7 R7 0.37602 -0.45302 -0.00048 0.04360 8 R8 -0.00398 -0.00146 0.00107 0.04384 9 R9 -0.00452 -0.00156 0.00003 0.05808 10 R10 -0.07443 0.05596 -0.00037 0.05885 11 R11 -0.00400 0.00138 -0.00035 0.06046 12 R12 -0.00451 -0.00199 0.00380 0.06811 13 R13 0.07229 -0.10849 0.00063 0.07029 14 R14 0.00004 -0.01138 0.00067 0.07427 15 R15 0.00075 0.00160 0.00167 0.07682 16 R16 0.00192 -0.00006 0.00002 0.07847 17 A1 0.15026 -0.07518 -0.00021 0.07875 18 A2 0.00157 0.01719 -0.00033 0.08021 19 A3 -0.05811 0.03631 -0.00034 0.08156 20 A4 -0.05414 -0.01239 0.00248 0.08485 21 A5 0.02747 -0.03196 -0.00081 0.09271 22 A6 -0.01532 0.01368 0.00113 0.10017 23 A7 -0.01428 -0.01398 0.00079 0.11578 24 A8 -0.02024 0.00144 -0.00017 0.14513 25 A9 -0.00578 0.00287 -0.00040 0.14800 26 A10 -0.06539 0.15755 -0.00016 0.16614 27 A11 0.00285 -0.02173 0.00079 0.17394 28 A12 0.05325 -0.02304 -0.00005 0.22747 29 A13 -0.00028 -0.08679 0.00087 0.35904 30 A14 -0.05816 0.01540 0.00001 0.35980 31 A15 0.00899 -0.00455 0.00056 0.35984 32 A16 -0.02374 0.11450 0.00034 0.35984 33 A17 -0.02537 -0.05202 0.00022 0.36022 34 A18 -0.06333 0.01649 -0.00038 0.36025 35 A19 -0.00165 -0.01867 0.00073 0.36045 36 A20 0.04738 -0.02166 0.00044 0.36102 37 A21 0.01247 -0.00415 -0.00012 0.36401 38 A22 0.00542 -0.00269 -0.00071 0.37172 39 A23 -0.00845 -0.00252 0.00675 0.39665 40 A24 -0.03562 -0.01101 -0.00001 0.39961 41 A25 0.10991 -0.07096 -0.00194 0.44800 42 A26 0.01559 -0.03185 0.00427 0.44949 43 A27 -0.06849 -0.00143 0.000001000.00000 44 A28 -0.10213 0.03645 0.000001000.00000 45 A29 0.01303 0.02480 0.000001000.00000 46 A30 0.05537 -0.00298 0.000001000.00000 47 D1 -0.01560 0.13926 0.000001000.00000 48 D2 -0.12838 0.11323 0.000001000.00000 49 D3 0.01057 0.08562 0.000001000.00000 50 D4 -0.10220 0.05958 0.000001000.00000 51 D5 -0.12715 0.21437 0.000001000.00000 52 D6 -0.23993 0.18833 0.000001000.00000 53 D7 -0.00659 -0.00832 0.000001000.00000 54 D8 0.06921 -0.01959 0.000001000.00000 55 D9 0.02183 -0.00794 0.000001000.00000 56 D10 -0.02784 -0.00450 0.000001000.00000 57 D11 0.04796 -0.01577 0.000001000.00000 58 D12 0.00058 -0.00412 0.000001000.00000 59 D13 -0.00350 -0.00900 0.000001000.00000 60 D14 0.07230 -0.02027 0.000001000.00000 61 D15 0.02492 -0.00862 0.000001000.00000 62 D16 -0.13519 -0.00935 0.000001000.00000 63 D17 -0.09678 0.00570 0.000001000.00000 64 D18 -0.22954 0.10584 0.000001000.00000 65 D19 -0.01938 0.01695 0.000001000.00000 66 D20 0.01903 0.03200 0.000001000.00000 67 D21 -0.11373 0.13214 0.000001000.00000 68 D22 0.04484 0.02081 0.000001000.00000 69 D23 0.03042 0.01380 0.000001000.00000 70 D24 0.02366 -0.00018 0.000001000.00000 71 D25 0.03206 0.01208 0.000001000.00000 72 D26 0.01765 0.00507 0.000001000.00000 73 D27 0.01089 -0.00892 0.000001000.00000 74 D28 0.02864 -0.01148 0.000001000.00000 75 D29 0.01423 -0.01849 0.000001000.00000 76 D30 0.00747 -0.03247 0.000001000.00000 77 D31 -0.15089 0.01346 0.000001000.00000 78 D32 -0.03763 0.06003 0.000001000.00000 79 D33 -0.10633 0.01248 0.000001000.00000 80 D34 0.00692 0.05905 0.000001000.00000 81 D35 -0.22576 0.10233 0.000001000.00000 82 D36 -0.11250 0.14890 0.000001000.00000 83 D37 0.04579 0.08992 0.000001000.00000 84 D38 0.09464 0.02242 0.000001000.00000 85 D39 0.04954 0.12929 0.000001000.00000 86 D40 -0.06157 0.04516 0.000001000.00000 87 D41 -0.01273 -0.02234 0.000001000.00000 88 D42 -0.05783 0.08453 0.000001000.00000 RFO step: Lambda0=2.782924453D-04 Lambda=-2.62226409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03470748 RMS(Int)= 0.00089200 Iteration 2 RMS(Cart)= 0.00086623 RMS(Int)= 0.00037862 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00037862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62872 0.00557 0.00000 0.01375 0.01359 2.64232 R2 3.77390 -0.00165 0.00000 -0.01783 -0.01775 3.75615 R3 2.02853 0.00095 0.00000 0.00377 0.00377 2.03230 R4 2.03160 0.00039 0.00000 0.00212 0.00212 2.03372 R5 2.61676 -0.00343 0.00000 -0.00420 -0.00408 2.61268 R6 2.03504 -0.00072 0.00000 -0.00265 -0.00265 2.03238 R7 3.90999 0.00266 0.00000 -0.06505 -0.06513 3.84487 R8 2.02892 0.00011 0.00000 0.00042 0.00042 2.02934 R9 2.03139 0.00016 0.00000 0.00138 0.00138 2.03276 R10 2.61459 -0.00216 0.00000 -0.00273 -0.00257 2.61201 R11 2.02874 0.00024 0.00000 0.00086 0.00086 2.02961 R12 2.03143 0.00016 0.00000 0.00135 0.00135 2.03278 R13 2.63190 0.00455 0.00000 0.00831 0.00820 2.64009 R14 2.03524 -0.00071 0.00000 -0.00323 -0.00323 2.03201 R15 2.02788 0.00116 0.00000 0.00468 0.00468 2.03256 R16 2.03144 0.00043 0.00000 0.00296 0.00296 2.03440 A1 1.78114 -0.00020 0.00000 0.01591 0.01529 1.79643 A2 2.06007 -0.00060 0.00000 -0.00410 -0.00569 2.05439 A3 2.08996 -0.00016 0.00000 -0.01815 -0.01812 2.07184 A4 1.67055 0.00241 0.00000 0.05402 0.05424 1.72479 A5 1.75795 0.00016 0.00000 -0.00138 -0.00118 1.75677 A6 1.99125 -0.00051 0.00000 -0.01482 -0.01558 1.97567 A7 2.08656 0.00015 0.00000 0.00852 0.00763 2.09418 A8 2.06575 -0.00028 0.00000 -0.00676 -0.00647 2.05928 A9 2.06271 0.00031 0.00000 0.00147 0.00198 2.06469 A10 1.74668 0.00071 0.00000 0.03834 0.03805 1.78473 A11 2.06525 0.00059 0.00000 0.01072 0.01100 2.07625 A12 2.09631 -0.00005 0.00000 -0.01146 -0.01180 2.08452 A13 1.68711 -0.00178 0.00000 -0.03300 -0.03322 1.65389 A14 1.74633 0.00001 0.00000 0.00918 0.00950 1.75583 A15 1.99664 -0.00003 0.00000 -0.00797 -0.00800 1.98863 A16 1.75445 0.00016 0.00000 0.02310 0.02278 1.77723 A17 1.68023 -0.00144 0.00000 -0.02380 -0.02390 1.65634 A18 1.74724 0.00021 0.00000 0.00796 0.00829 1.75553 A19 2.06442 0.00071 0.00000 0.01455 0.01467 2.07910 A20 2.09732 -0.00008 0.00000 -0.01288 -0.01294 2.08438 A21 1.99520 -0.00009 0.00000 -0.00612 -0.00613 1.98907 A22 2.08812 0.00005 0.00000 0.00876 0.00794 2.09606 A23 2.06003 0.00073 0.00000 0.00061 0.00105 2.06108 A24 2.06482 -0.00051 0.00000 -0.00732 -0.00702 2.05780 A25 1.78013 0.00000 0.00000 0.01852 0.01815 1.79828 A26 1.67353 0.00237 0.00000 0.04393 0.04398 1.71751 A27 1.75621 0.00005 0.00000 0.01233 0.01254 1.76875 A28 2.05940 -0.00049 0.00000 -0.00217 -0.00369 2.05571 A29 2.08780 -0.00016 0.00000 -0.01815 -0.01836 2.06944 A30 1.99414 -0.00065 0.00000 -0.02060 -0.02162 1.97252 D1 -1.23303 -0.00017 0.00000 0.05847 0.05830 -1.17473 D2 1.51359 0.00039 0.00000 0.06771 0.06747 1.58106 D3 0.56887 0.00236 0.00000 0.13053 0.13011 0.69899 D4 -2.96769 0.00291 0.00000 0.13977 0.13929 -2.82841 D5 3.13124 -0.00016 0.00000 0.05715 0.05737 -3.09458 D6 -0.40533 0.00040 0.00000 0.06639 0.06654 -0.33878 D7 0.97541 -0.00012 0.00000 -0.02401 -0.02404 0.95137 D8 -1.12398 -0.00033 0.00000 -0.03969 -0.03979 -1.16377 D9 3.13333 -0.00028 0.00000 -0.03224 -0.03228 3.10106 D10 -1.12402 -0.00018 0.00000 -0.04004 -0.04038 -1.16439 D11 3.05978 -0.00039 0.00000 -0.05573 -0.05614 3.00364 D12 1.03391 -0.00034 0.00000 -0.04828 -0.04862 0.98529 D13 3.13671 -0.00031 0.00000 -0.03838 -0.03855 3.09816 D14 1.03733 -0.00051 0.00000 -0.05406 -0.05431 0.98301 D15 -0.98855 -0.00046 0.00000 -0.04661 -0.04679 -1.03534 D16 1.22568 -0.00121 0.00000 -0.05318 -0.05338 1.17230 D17 -0.57691 0.00028 0.00000 -0.04048 -0.04064 -0.61755 D18 3.10967 -0.00074 0.00000 -0.02074 -0.02098 3.08869 D19 -1.52161 -0.00163 0.00000 -0.06055 -0.06070 -1.58232 D20 2.95898 -0.00014 0.00000 -0.04786 -0.04796 2.91102 D21 0.36237 -0.00116 0.00000 -0.02812 -0.02830 0.33408 D22 -0.99645 0.00029 0.00000 0.02971 0.03028 -0.96617 D23 1.10400 0.00066 0.00000 0.04370 0.04401 1.14801 D24 3.13081 0.00025 0.00000 0.03301 0.03331 -3.11906 D25 1.10492 0.00059 0.00000 0.04102 0.04108 1.14600 D26 -3.07781 0.00096 0.00000 0.05502 0.05480 -3.02301 D27 -1.05100 0.00055 0.00000 0.04433 0.04410 -1.00689 D28 3.13478 0.00011 0.00000 0.02631 0.02634 -3.12206 D29 -1.04795 0.00048 0.00000 0.04030 0.04006 -1.00789 D30 0.97886 0.00007 0.00000 0.02961 0.02937 1.00823 D31 1.21922 -0.00108 0.00000 -0.04448 -0.04459 1.17463 D32 -1.52223 -0.00171 0.00000 -0.04831 -0.04838 -1.57060 D33 -0.57963 0.00030 0.00000 -0.03477 -0.03485 -0.61449 D34 2.96210 -0.00033 0.00000 -0.03860 -0.03864 2.92347 D35 3.10991 -0.00075 0.00000 -0.02420 -0.02438 3.08553 D36 0.36846 -0.00138 0.00000 -0.02803 -0.02816 0.34030 D37 -1.22169 -0.00072 0.00000 0.03978 0.03965 -1.18204 D38 0.58290 0.00192 0.00000 0.10210 0.10172 0.68462 D39 -3.13686 -0.00071 0.00000 0.01984 0.02012 -3.11673 D40 1.51867 0.00020 0.00000 0.04543 0.04525 1.56392 D41 -2.95992 0.00284 0.00000 0.10774 0.10732 -2.85260 D42 -0.39649 0.00020 0.00000 0.02549 0.02572 -0.37077 Item Value Threshold Converged? Maximum Force 0.005574 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.142347 0.001800 NO RMS Displacement 0.034671 0.001200 NO Predicted change in Energy=-1.355757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315126 0.323390 -1.328655 2 6 0 -1.844512 -0.112950 -0.110265 3 6 0 -1.291471 0.323444 1.079360 4 6 0 -1.753325 2.304920 1.069211 5 6 0 -1.214128 2.715336 -0.135509 6 6 0 -1.759948 2.260620 -1.338481 7 1 0 -0.245496 0.399328 -1.410568 8 1 0 -2.858484 -0.471330 -0.099957 9 1 0 -0.195311 3.059147 -0.143315 10 1 0 -2.830241 2.175865 -1.403084 11 1 0 -1.306264 2.577347 -2.261970 12 1 0 -1.788700 0.005846 -2.241398 13 1 0 -0.230355 0.479527 1.133120 14 1 0 -1.736002 0.021393 2.011172 15 1 0 -2.813937 2.152301 1.142253 16 1 0 -1.292851 2.619846 1.988947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398255 0.000000 3 C 2.408132 1.382571 0.000000 4 C 3.141376 2.691761 2.034616 0.000000 5 C 2.674922 2.897797 2.683848 1.382218 0.000000 6 C 1.987668 2.673855 3.133381 2.408109 1.397078 7 H 1.075446 2.123692 2.701771 3.471907 2.815656 8 H 2.126790 1.075492 2.116125 3.208722 3.586086 9 H 3.184867 3.575354 3.190701 2.113406 1.075293 10 H 2.394322 2.807440 3.458585 2.699750 2.123581 11 H 2.439564 3.486724 4.030482 3.372069 2.132924 12 H 1.076199 2.135170 3.372764 4.030772 3.479402 13 H 2.694706 2.121918 1.073881 2.378147 2.752467 14 H 3.379761 2.128454 1.075692 2.470240 3.483952 15 H 3.420049 2.764046 2.380457 1.074023 2.123458 16 H 4.034934 3.489871 2.469983 1.075699 2.128058 6 7 8 9 10 6 C 0.000000 7 H 2.400660 0.000000 8 H 3.194413 3.050157 0.000000 9 H 2.124654 2.946707 4.422515 0.000000 10 H 1.075585 3.136407 2.950692 3.051239 0.000000 11 H 1.076558 2.567855 4.046989 2.440296 1.794819 12 H 2.429010 1.796270 2.440882 4.032801 2.548835 13 H 3.408923 2.544997 3.054778 2.878359 4.008653 14 H 4.029253 3.751366 2.441230 4.030321 4.182852 15 H 2.697529 4.023270 2.903189 3.054874 2.545498 16 H 3.379201 4.193371 4.045998 2.438057 3.750542 11 12 13 14 15 11 H 0.000000 12 H 2.616445 0.000000 13 H 4.133408 3.747023 0.000000 14 H 4.997731 4.252924 1.802175 0.000000 15 H 3.747329 4.136117 3.077849 2.541207 0.000000 16 H 4.251151 4.997467 2.538170 2.636064 1.802552 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 0.996815 -1.179193 -0.250496 2 6 0 1.423243 0.045037 0.273467 3 6 0 0.946403 1.228395 -0.259251 4 6 0 -1.020074 1.174463 0.260097 5 6 0 -1.421163 -0.035507 -0.274344 6 6 0 -0.925948 -1.231787 0.250540 7 1 0 0.891304 -1.256701 -1.317944 8 1 0 1.810862 0.057141 1.276606 9 1 0 -1.794415 -0.044779 -1.282735 10 1 0 -0.808584 -1.300582 1.317488 11 1 0 -1.236705 -2.159118 -0.199418 12 1 0 1.346844 -2.087761 0.207968 13 1 0 0.758248 1.284814 -1.315014 14 1 0 1.242053 2.163793 0.182037 15 1 0 -0.838011 1.244746 1.316240 16 1 0 -1.367247 2.090004 -0.185306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078973 4.0279919 2.4719585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8428995013 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) = -231.619363728 A.U. after 12 cycles Convg = 0.7575D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195438 0.005954539 -0.002413792 2 6 -0.002263400 0.004943078 0.003003680 3 6 0.003642998 -0.009322988 -0.000739822 4 6 -0.003546132 0.008264222 -0.000977123 5 6 0.002351807 -0.004888889 0.003837310 6 6 -0.000872675 -0.005436662 -0.003166993 7 1 -0.000198763 0.002176965 -0.000451293 8 1 -0.000166136 -0.000726852 0.000262282 9 1 0.000118226 0.001652451 0.000057511 10 1 0.000205302 -0.001513601 -0.000154543 11 1 0.000538893 -0.000245658 0.000102484 12 1 -0.000126400 -0.000974529 0.000095856 13 1 0.000108721 -0.000600023 0.000282614 14 1 -0.000513020 0.000749810 0.000102689 15 1 0.000015158 0.000795499 0.000059894 16 1 0.000509982 -0.000827360 0.000099244 ------------------------------------------------------------------- Cartesian Forces: Max 0.009322988 RMS 0.002745819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007373775 RMS 0.001277204 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04527 0.00967 0.01604 0.02179 0.02626 Eigenvalues --- 0.03222 0.04307 0.04487 0.05727 0.05876 Eigenvalues --- 0.06109 0.06824 0.06980 0.07406 0.07771 Eigenvalues --- 0.07911 0.07997 0.08041 0.08218 0.08701 Eigenvalues --- 0.09427 0.09975 0.11729 0.14599 0.14876 Eigenvalues --- 0.16779 0.17506 0.22732 0.35904 0.35980 Eigenvalues --- 0.35984 0.35984 0.36022 0.36025 0.36045 Eigenvalues --- 0.36102 0.36401 0.37177 0.39712 0.40017 Eigenvalues --- 0.44818 0.449491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D21 D5 1 0.71401 -0.37199 0.17370 0.15996 0.14597 D18 D35 D41 A10 D6 1 0.12791 0.12708 -0.12619 0.11911 0.11303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07384 -0.08676 -0.00954 -0.04527 2 R2 -0.62923 0.71401 0.00030 0.00967 3 R3 0.00153 -0.00406 -0.00219 0.01604 4 R4 0.00192 -0.00453 -0.00016 0.02179 5 R5 -0.09726 0.04808 0.00259 0.02626 6 R6 -0.00030 -0.00773 0.00030 0.03222 7 R7 0.37513 -0.37199 -0.00032 0.04307 8 R8 -0.00362 -0.00172 0.00272 0.04487 9 R9 -0.00402 -0.00274 0.00004 0.05727 10 R10 -0.08529 0.05407 0.00212 0.05876 11 R11 -0.00359 0.00095 -0.00005 0.06109 12 R12 -0.00402 -0.00311 -0.00072 0.06824 13 R13 0.08597 -0.10935 -0.00170 0.06980 14 R14 -0.00035 -0.00943 -0.00021 0.07406 15 R15 0.00135 -0.00077 -0.00047 0.07771 16 R16 0.00222 -0.00219 -0.00035 0.07911 17 A1 0.14640 -0.09541 -0.00068 0.07997 18 A2 0.00984 0.02161 -0.00015 0.08041 19 A3 -0.07535 0.06049 0.00249 0.08218 20 A4 -0.06890 -0.05546 -0.00249 0.08701 21 A5 0.04976 -0.03154 -0.00095 0.09427 22 A6 -0.01730 0.03195 0.00004 0.09975 23 A7 -0.00807 -0.02230 0.00070 0.11729 24 A8 0.02003 0.00756 -0.00025 0.14599 25 A9 -0.02765 0.00287 -0.00087 0.14876 26 A10 -0.04428 0.11911 -0.00034 0.16779 27 A11 -0.01671 -0.03032 -0.00051 0.17506 28 A12 0.06632 -0.01045 -0.00027 0.22732 29 A13 -0.05110 -0.06230 0.00001 0.35904 30 A14 -0.01688 0.00450 -0.00003 0.35980 31 A15 0.00915 0.00376 0.00007 0.35984 32 A16 -0.00323 0.08834 -0.00001 0.35984 33 A17 -0.07590 -0.03566 0.00006 0.36022 34 A18 -0.02210 0.00906 -0.00004 0.36025 35 A19 -0.02109 -0.03090 -0.00007 0.36045 36 A20 0.05919 -0.00691 0.00026 0.36102 37 A21 0.01303 0.00216 -0.00014 0.36401 38 A22 0.01312 -0.01195 0.00098 0.37177 39 A23 -0.03116 -0.00049 0.00242 0.39712 40 A24 0.00426 -0.00407 0.00014 0.40017 41 A25 0.10422 -0.09309 0.00012 0.44818 42 A26 0.00138 -0.06525 0.00158 0.44949 43 A27 -0.04184 -0.01419 0.000001000.00000 44 A28 -0.08959 0.03995 0.000001000.00000 45 A29 -0.00606 0.04858 0.000001000.00000 46 A30 0.05366 0.02034 0.000001000.00000 47 D1 -0.00835 0.07064 0.000001000.00000 48 D2 -0.05887 0.03770 0.000001000.00000 49 D3 0.00402 -0.04650 0.000001000.00000 50 D4 -0.04650 -0.07943 0.000001000.00000 51 D5 -0.13335 0.14597 0.000001000.00000 52 D6 -0.18387 0.11303 0.000001000.00000 53 D7 0.01390 0.01830 0.000001000.00000 54 D8 0.07693 0.02805 0.000001000.00000 55 D9 0.03093 0.02948 0.000001000.00000 56 D10 -0.01864 0.04577 0.000001000.00000 57 D11 0.04439 0.05552 0.000001000.00000 58 D12 -0.00161 0.05695 0.000001000.00000 59 D13 0.00600 0.03623 0.000001000.00000 60 D14 0.06903 0.04599 0.000001000.00000 61 D15 0.02303 0.04742 0.000001000.00000 62 D16 -0.17280 0.04617 0.000001000.00000 63 D17 -0.07876 0.05776 0.000001000.00000 64 D18 -0.19474 0.12791 0.000001000.00000 65 D19 -0.13251 0.07822 0.000001000.00000 66 D20 -0.03848 0.08981 0.000001000.00000 67 D21 -0.15445 0.15996 0.000001000.00000 68 D22 0.10393 -0.01055 0.000001000.00000 69 D23 0.05863 -0.03344 0.000001000.00000 70 D24 0.04921 -0.03839 0.000001000.00000 71 D25 0.06081 -0.03412 0.000001000.00000 72 D26 0.01552 -0.05701 0.000001000.00000 73 D27 0.00610 -0.06196 0.000001000.00000 74 D28 0.05460 -0.04481 0.000001000.00000 75 D29 0.00930 -0.06769 0.000001000.00000 76 D30 -0.00012 -0.07264 0.000001000.00000 77 D31 -0.18749 0.05951 0.000001000.00000 78 D32 -0.15004 0.10612 0.000001000.00000 79 D33 -0.08777 0.05800 0.000001000.00000 80 D34 -0.05033 0.10462 0.000001000.00000 81 D35 -0.19174 0.12708 0.000001000.00000 82 D36 -0.15429 0.17370 0.000001000.00000 83 D37 0.05114 0.03959 0.000001000.00000 84 D38 0.08148 -0.08046 0.000001000.00000 85 D39 0.03529 0.09733 0.000001000.00000 86 D40 0.00588 -0.00614 0.000001000.00000 87 D41 0.03623 -0.12619 0.000001000.00000 88 D42 -0.00997 0.05161 0.000001000.00000 RFO step: Lambda0=1.928449522D-03 Lambda=-1.02745089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01911672 RMS(Int)= 0.00040899 Iteration 2 RMS(Cart)= 0.00038175 RMS(Int)= 0.00026859 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64232 0.00261 0.00000 -0.01357 -0.01352 2.62880 R2 3.75615 -0.00737 0.00000 0.12815 0.12806 3.88420 R3 2.03230 -0.00001 0.00000 -0.00142 -0.00142 2.03088 R4 2.03372 0.00026 0.00000 -0.00096 -0.00096 2.03276 R5 2.61268 -0.00115 0.00000 0.00580 0.00577 2.61845 R6 2.03238 0.00040 0.00000 -0.00018 -0.00018 2.03221 R7 3.84487 0.00538 0.00000 -0.01107 -0.01098 3.83389 R8 2.02934 0.00003 0.00000 -0.00042 -0.00042 2.02893 R9 2.03276 0.00009 0.00000 -0.00087 -0.00087 2.03190 R10 2.61201 -0.00091 0.00000 0.00673 0.00669 2.61870 R11 2.02961 -0.00012 0.00000 -0.00027 -0.00027 2.02934 R12 2.03278 0.00006 0.00000 -0.00095 -0.00095 2.03183 R13 2.64009 0.00324 0.00000 -0.01493 -0.01489 2.62520 R14 2.03201 0.00064 0.00000 0.00008 0.00008 2.03209 R15 2.03256 -0.00008 0.00000 -0.00121 -0.00121 2.03135 R16 2.03440 0.00007 0.00000 -0.00107 -0.00107 2.03333 A1 1.79643 0.00044 0.00000 -0.02477 -0.02489 1.77153 A2 2.05439 0.00037 0.00000 0.00951 0.00839 2.06277 A3 2.07184 -0.00010 0.00000 0.01824 0.01769 2.08953 A4 1.72479 -0.00081 0.00000 -0.03314 -0.03315 1.69164 A5 1.75677 -0.00029 0.00000 -0.00976 -0.00939 1.74738 A6 1.97567 0.00012 0.00000 0.01419 0.01342 1.98909 A7 2.09418 0.00096 0.00000 -0.00340 -0.00368 2.09051 A8 2.05928 -0.00056 0.00000 0.00350 0.00366 2.06294 A9 2.06469 0.00002 0.00000 0.00128 0.00137 2.06606 A10 1.78473 -0.00189 0.00000 -0.00207 -0.00217 1.78256 A11 2.07625 0.00027 0.00000 -0.00895 -0.00906 2.06719 A12 2.08452 0.00034 0.00000 0.00817 0.00829 2.09281 A13 1.65389 0.00077 0.00000 -0.00274 -0.00268 1.65121 A14 1.75583 0.00042 0.00000 -0.00022 -0.00026 1.75557 A15 1.98863 -0.00019 0.00000 0.00326 0.00326 1.99189 A16 1.77723 -0.00138 0.00000 -0.00268 -0.00280 1.77442 A17 1.65634 0.00079 0.00000 0.00054 0.00061 1.65695 A18 1.75553 0.00011 0.00000 0.00076 0.00073 1.75626 A19 2.07910 0.00004 0.00000 -0.01093 -0.01102 2.06807 A20 2.08438 0.00035 0.00000 0.00860 0.00873 2.09310 A21 1.98907 -0.00009 0.00000 0.00288 0.00287 1.99194 A22 2.09606 0.00029 0.00000 -0.00375 -0.00405 2.09201 A23 2.06108 0.00037 0.00000 0.00204 0.00213 2.06321 A24 2.05780 -0.00025 0.00000 0.00267 0.00285 2.06065 A25 1.79828 0.00036 0.00000 -0.02597 -0.02608 1.77220 A26 1.71751 -0.00045 0.00000 -0.02943 -0.02942 1.68809 A27 1.76875 -0.00093 0.00000 -0.01517 -0.01477 1.75398 A28 2.05571 0.00000 0.00000 0.00999 0.00890 2.06461 A29 2.06944 0.00036 0.00000 0.01908 0.01839 2.08783 A30 1.97252 0.00025 0.00000 0.01517 0.01430 1.98682 D1 -1.17473 -0.00169 0.00000 -0.01911 -0.01899 -1.19372 D2 1.58106 -0.00050 0.00000 -0.01488 -0.01479 1.56627 D3 0.69899 -0.00223 0.00000 -0.07043 -0.07065 0.62833 D4 -2.82841 -0.00105 0.00000 -0.06621 -0.06646 -2.89487 D5 -3.09458 -0.00158 0.00000 0.00125 0.00160 -3.09297 D6 -0.33878 -0.00039 0.00000 0.00548 0.00580 -0.33299 D7 0.95137 -0.00043 0.00000 0.01156 0.01178 0.96315 D8 -1.16377 -0.00038 0.00000 0.01956 0.01958 -1.14419 D9 3.10106 -0.00028 0.00000 0.01618 0.01635 3.11741 D10 -1.16439 -0.00068 0.00000 0.02130 0.02122 -1.14317 D11 3.00364 -0.00063 0.00000 0.02930 0.02902 3.03267 D12 0.98529 -0.00052 0.00000 0.02591 0.02579 1.01108 D13 3.09816 -0.00050 0.00000 0.01835 0.01844 3.11660 D14 0.98301 -0.00045 0.00000 0.02636 0.02625 1.00926 D15 -1.03534 -0.00034 0.00000 0.02297 0.02301 -1.01233 D16 1.17230 0.00016 0.00000 0.03679 0.03687 1.20917 D17 -0.61755 0.00030 0.00000 0.04443 0.04446 -0.57309 D18 3.08869 -0.00045 0.00000 0.03865 0.03868 3.12737 D19 -1.58232 -0.00090 0.00000 0.03207 0.03217 -1.55015 D20 2.91102 -0.00076 0.00000 0.03971 0.03977 2.95079 D21 0.33408 -0.00152 0.00000 0.03393 0.03398 0.36805 D22 -0.96617 -0.00011 0.00000 -0.01984 -0.01965 -0.98582 D23 1.14801 -0.00015 0.00000 -0.03172 -0.03163 1.11638 D24 -3.11906 -0.00003 0.00000 -0.02847 -0.02837 3.13575 D25 1.14600 -0.00002 0.00000 -0.03053 -0.03043 1.11557 D26 -3.02301 -0.00006 0.00000 -0.04241 -0.04240 -3.06542 D27 -1.00689 0.00006 0.00000 -0.03916 -0.03915 -1.04604 D28 -3.12206 0.00005 0.00000 -0.02788 -0.02777 3.13335 D29 -1.00789 0.00001 0.00000 -0.03976 -0.03975 -1.04763 D30 1.00823 0.00013 0.00000 -0.03651 -0.03649 0.97174 D31 1.17463 0.00030 0.00000 0.03905 0.03913 1.21376 D32 -1.57060 -0.00081 0.00000 0.03577 0.03587 -1.53473 D33 -0.61449 0.00019 0.00000 0.04375 0.04379 -0.57070 D34 2.92347 -0.00091 0.00000 0.04047 0.04053 2.96400 D35 3.08553 -0.00035 0.00000 0.04180 0.04182 3.12735 D36 0.34030 -0.00145 0.00000 0.03852 0.03856 0.37886 D37 -1.18204 -0.00152 0.00000 -0.02115 -0.02104 -1.20308 D38 0.68462 -0.00183 0.00000 -0.06858 -0.06882 0.61581 D39 -3.11673 -0.00079 0.00000 0.00619 0.00658 -3.11015 D40 1.56392 -0.00028 0.00000 -0.01801 -0.01794 1.54598 D41 -2.85260 -0.00059 0.00000 -0.06544 -0.06572 -2.91832 D42 -0.37077 0.00046 0.00000 0.00932 0.00968 -0.36109 Item Value Threshold Converged? Maximum Force 0.007374 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.063881 0.001800 NO RMS Displacement 0.019166 0.001200 NO Predicted change in Energy= 4.713949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308262 0.291068 -1.325143 2 6 0 -1.852053 -0.112590 -0.110026 3 6 0 -1.287361 0.326970 1.076508 4 6 0 -1.757267 2.300582 1.066969 5 6 0 -1.206058 2.714080 -0.135323 6 6 0 -1.767908 2.294424 -1.334524 7 1 0 -0.241456 0.402603 -1.391847 8 1 0 -2.874154 -0.446675 -0.096684 9 1 0 -0.178211 3.030055 -0.141363 10 1 0 -2.835422 2.178332 -1.383978 11 1 0 -1.319491 2.594047 -2.265600 12 1 0 -1.774090 -0.013999 -2.245498 13 1 0 -0.226773 0.490985 1.108138 14 1 0 -1.713925 0.026882 2.016782 15 1 0 -2.818380 2.143162 1.116797 16 1 0 -1.315339 2.614105 1.995651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391100 0.000000 3 C 2.402010 1.385623 0.000000 4 C 3.156257 2.686579 2.028805 0.000000 5 C 2.701315 2.899658 2.678328 1.385756 0.000000 6 C 2.055432 2.701887 3.148790 2.401525 1.389197 7 H 1.074693 2.121912 2.681868 3.456268 2.802184 8 H 2.122591 1.075398 2.119626 3.185742 3.574130 9 H 3.190674 3.560751 3.165453 2.117927 1.075336 10 H 2.428465 2.799695 3.446452 2.680393 2.121554 11 H 2.487630 3.500859 4.038609 3.373988 2.136669 12 H 1.075693 2.139168 3.374743 4.041041 3.495413 13 H 2.670289 2.118905 1.073661 2.370390 2.728983 14 H 3.376806 2.135847 1.075233 2.464496 3.480018 15 H 3.416691 2.743592 2.375752 1.073883 2.119748 16 H 4.052681 3.486661 2.465075 1.075196 2.136115 6 7 8 9 10 6 C 0.000000 7 H 2.431529 0.000000 8 H 3.204630 3.054475 0.000000 9 H 2.119416 2.910535 4.399745 0.000000 10 H 1.074946 3.143555 2.923917 3.054554 0.000000 11 H 1.075991 2.593845 4.045636 2.450512 1.802255 12 H 2.481679 1.803121 2.452499 4.029948 2.583594 13 H 3.405009 2.501590 3.056047 2.830281 3.982817 14 H 4.046717 3.732035 2.457056 4.004380 4.177519 15 H 2.671206 3.995419 2.860577 3.056147 2.501080 16 H 3.375956 4.185584 4.021957 2.456197 3.731279 11 12 13 14 15 11 H 0.000000 12 H 2.647446 0.000000 13 H 4.122986 3.727744 0.000000 14 H 5.008465 4.262901 1.803510 0.000000 15 H 3.727006 4.129033 3.073465 2.551164 0.000000 16 H 4.261301 5.010462 2.545642 2.617831 1.803691 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 1.021874 -1.182081 -0.254833 2 6 0 1.422324 0.035365 0.286113 3 6 0 0.951907 1.218905 -0.259683 4 6 0 -1.008689 1.178701 0.260410 5 6 0 -1.419344 -0.026017 -0.287619 6 6 0 -0.968718 -1.222486 0.255765 7 1 0 0.883978 -1.244017 -1.318841 8 1 0 1.782275 0.047353 1.299411 9 1 0 -1.761442 -0.030414 -1.307078 10 1 0 -0.824627 -1.276635 1.319632 11 1 0 -1.266701 -2.155022 -0.190709 12 1 0 1.351604 -2.100786 0.197245 13 1 0 0.760339 1.254513 -1.315515 14 1 0 1.249666 2.160774 0.164991 15 1 0 -0.824837 1.224444 1.317449 16 1 0 -1.346375 2.105471 -0.167507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140524 3.9801490 2.4640812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5119300489 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) = -231.618613779 A.U. after 11 cycles Convg = 0.7404D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262733 0.000473444 0.001946129 2 6 -0.001084183 0.004331024 -0.005299535 3 6 0.003566310 0.002609586 0.002776413 4 6 -0.003507941 -0.003112240 0.002163308 5 6 0.001285950 -0.004308700 -0.003707484 6 6 0.000419041 -0.000388536 0.000322598 7 1 -0.000516355 0.001473286 -0.000802345 8 1 0.000245452 -0.002007283 0.000224592 9 1 -0.000341431 0.002980731 0.000170182 10 1 0.000600961 -0.000952458 -0.000553092 11 1 0.000756186 -0.000666805 0.000474960 12 1 -0.000485545 -0.000201219 0.000452186 13 1 0.000866738 -0.003123643 0.001078307 14 1 -0.000702434 0.000191335 -0.000069625 15 1 -0.000663735 0.003083307 0.000899952 16 1 0.000823720 -0.000381829 -0.000076547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005299535 RMS 0.001964630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003524677 RMS 0.001001936 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03987 0.00805 0.01602 0.02157 0.02610 Eigenvalues --- 0.03286 0.04262 0.04370 0.05766 0.05876 Eigenvalues --- 0.06044 0.06971 0.07256 0.07560 0.07874 Eigenvalues --- 0.07960 0.08021 0.08074 0.08171 0.09154 Eigenvalues --- 0.09421 0.10191 0.11587 0.14592 0.14909 Eigenvalues --- 0.16714 0.17588 0.22750 0.35907 0.35980 Eigenvalues --- 0.35983 0.35988 0.36022 0.36038 0.36046 Eigenvalues --- 0.36104 0.36401 0.37195 0.39979 0.40700 Eigenvalues --- 0.44911 0.453441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D35 D18 1 0.67738 -0.41188 0.16882 0.15042 0.14905 D5 D36 D38 D42 D21 1 0.14729 0.14153 -0.12955 0.12896 0.12735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06098 -0.10521 -0.00128 -0.03987 2 R2 -0.65440 0.67738 -0.00088 0.00805 3 R3 0.00133 -0.00695 0.00083 0.01602 4 R4 0.00188 -0.00545 0.00011 0.02157 5 R5 -0.08602 0.08109 -0.00091 0.02610 6 R6 -0.00039 -0.00534 -0.00019 0.03286 7 R7 0.36614 -0.41188 0.00141 0.04262 8 R8 -0.00415 0.00310 0.00093 0.04370 9 R9 -0.00461 -0.00058 0.00010 0.05766 10 R10 -0.07422 0.08944 0.00072 0.05876 11 R11 -0.00409 0.00422 0.00004 0.06044 12 R12 -0.00462 -0.00108 0.00023 0.06971 13 R13 0.07261 -0.11736 0.00077 0.07256 14 R14 -0.00040 -0.00517 0.00119 0.07560 15 R15 0.00118 -0.00493 -0.00059 0.07874 16 R16 0.00217 -0.00493 -0.00028 0.07960 17 A1 0.15419 -0.10083 -0.00069 0.08021 18 A2 -0.00173 0.04479 0.00114 0.08074 19 A3 -0.05567 0.04892 0.00185 0.08171 20 A4 -0.05350 -0.09635 -0.00343 0.09154 21 A5 0.02579 -0.03381 0.00128 0.09421 22 A6 -0.01628 0.03445 -0.00243 0.10191 23 A7 -0.01898 0.00080 -0.00002 0.11587 24 A8 -0.01723 0.00355 -0.00067 0.14592 25 A9 -0.00293 0.00292 -0.00141 0.14909 26 A10 -0.05776 0.09337 -0.00095 0.16714 27 A11 0.00203 -0.03612 -0.00236 0.17588 28 A12 0.05661 -0.01589 -0.00006 0.22750 29 A13 -0.00891 0.00688 -0.00021 0.35907 30 A14 -0.05863 0.01672 0.00002 0.35980 31 A15 0.00803 -0.01276 0.00005 0.35983 32 A16 -0.01879 0.07628 -0.00024 0.35988 33 A17 -0.03137 0.02987 0.00004 0.36022 34 A18 -0.06437 0.01411 0.00060 0.36038 35 A19 -0.00213 -0.03999 -0.00018 0.36046 36 A20 0.04974 -0.01426 -0.00021 0.36104 37 A21 0.01193 -0.01111 -0.00003 0.36401 38 A22 0.00087 -0.00013 0.00070 0.37195 39 A23 -0.00612 0.00631 -0.00039 0.39979 40 A24 -0.03291 -0.00278 0.00496 0.40700 41 A25 0.11610 -0.10303 0.00090 0.44911 42 A26 0.01375 -0.10127 0.00430 0.45344 43 A27 -0.06683 -0.02813 0.000001000.00000 44 A28 -0.10099 0.05453 0.000001000.00000 45 A29 0.01170 0.04835 0.000001000.00000 46 A30 0.05157 0.02692 0.000001000.00000 47 D1 -0.00125 0.05820 0.000001000.00000 48 D2 -0.11418 0.07972 0.000001000.00000 49 D3 0.02803 -0.10162 0.000001000.00000 50 D4 -0.08490 -0.08010 0.000001000.00000 51 D5 -0.11367 0.14729 0.000001000.00000 52 D6 -0.22659 0.16882 0.000001000.00000 53 D7 -0.00940 0.00396 0.000001000.00000 54 D8 0.06269 0.00434 0.000001000.00000 55 D9 0.02015 0.00915 0.000001000.00000 56 D10 -0.03146 0.01292 0.000001000.00000 57 D11 0.04063 0.01330 0.000001000.00000 58 D12 -0.00191 0.01811 0.000001000.00000 59 D13 -0.00648 0.00941 0.000001000.00000 60 D14 0.06561 0.00979 0.000001000.00000 61 D15 0.02307 0.01461 0.000001000.00000 62 D16 -0.14605 0.07098 0.000001000.00000 63 D17 -0.10150 0.01893 0.000001000.00000 64 D18 -0.23349 0.14905 0.000001000.00000 65 D19 -0.02983 0.04928 0.000001000.00000 66 D20 0.01472 -0.00277 0.000001000.00000 67 D21 -0.11726 0.12735 0.000001000.00000 68 D22 0.04902 -0.01127 0.000001000.00000 69 D23 0.03352 -0.02748 0.000001000.00000 70 D24 0.02604 -0.02889 0.000001000.00000 71 D25 0.03582 -0.02652 0.000001000.00000 72 D26 0.02032 -0.04273 0.000001000.00000 73 D27 0.01284 -0.04414 0.000001000.00000 74 D28 0.03142 -0.03501 0.000001000.00000 75 D29 0.01593 -0.05122 0.000001000.00000 76 D30 0.00845 -0.05263 0.000001000.00000 77 D31 -0.15895 0.08688 0.000001000.00000 78 D32 -0.04508 0.07799 0.000001000.00000 79 D33 -0.10982 0.01888 0.000001000.00000 80 D34 0.00406 0.00999 0.000001000.00000 81 D35 -0.22984 0.15042 0.000001000.00000 82 D36 -0.11597 0.14153 0.000001000.00000 83 D37 0.05306 0.03432 0.000001000.00000 84 D38 0.10482 -0.12955 0.000001000.00000 85 D39 0.05171 0.11807 0.000001000.00000 86 D40 -0.05473 0.04521 0.000001000.00000 87 D41 -0.00297 -0.11866 0.000001000.00000 88 D42 -0.05608 0.12896 0.000001000.00000 RFO step: Lambda0=4.122108246D-05 Lambda=-6.94509764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01268942 RMS(Int)= 0.00012263 Iteration 2 RMS(Cart)= 0.00012716 RMS(Int)= 0.00004532 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62880 -0.00213 0.00000 -0.00508 -0.00507 2.62373 R2 3.88420 -0.00347 0.00000 0.00200 0.00198 3.88619 R3 2.03088 -0.00031 0.00000 -0.00058 -0.00058 2.03030 R4 2.03276 -0.00012 0.00000 -0.00002 -0.00002 2.03274 R5 2.61845 0.00352 0.00000 0.00855 0.00855 2.62699 R6 2.03221 0.00039 0.00000 0.00024 0.00024 2.03244 R7 3.83389 -0.00003 0.00000 -0.02302 -0.02301 3.81088 R8 2.02893 0.00041 0.00000 0.00110 0.00110 2.03003 R9 2.03190 0.00016 0.00000 0.00060 0.00060 2.03250 R10 2.61870 0.00332 0.00000 0.00936 0.00935 2.62805 R11 2.02934 0.00025 0.00000 0.00076 0.00076 2.03011 R12 2.03183 0.00016 0.00000 0.00055 0.00055 2.03237 R13 2.62520 -0.00085 0.00000 -0.00308 -0.00307 2.62213 R14 2.03209 0.00055 0.00000 0.00069 0.00069 2.03278 R15 2.03135 -0.00047 0.00000 -0.00077 -0.00077 2.03058 R16 2.03333 -0.00028 0.00000 -0.00035 -0.00035 2.03298 A1 1.77153 0.00037 0.00000 -0.00082 -0.00083 1.77070 A2 2.06277 0.00051 0.00000 0.01433 0.01431 2.07708 A3 2.08953 -0.00020 0.00000 -0.00677 -0.00683 2.08270 A4 1.69164 -0.00099 0.00000 -0.01461 -0.01458 1.67705 A5 1.74738 -0.00013 0.00000 -0.00281 -0.00280 1.74458 A6 1.98909 0.00008 0.00000 0.00252 0.00244 1.99153 A7 2.09051 0.00095 0.00000 0.00953 0.00948 2.09999 A8 2.06294 -0.00039 0.00000 -0.00078 -0.00090 2.06204 A9 2.06606 -0.00017 0.00000 -0.00028 -0.00042 2.06564 A10 1.78256 -0.00160 0.00000 -0.00567 -0.00567 1.77689 A11 2.06719 -0.00039 0.00000 -0.00030 -0.00031 2.06688 A12 2.09281 0.00029 0.00000 -0.00302 -0.00303 2.08977 A13 1.65121 0.00264 0.00000 0.01745 0.01746 1.66867 A14 1.75557 0.00016 0.00000 0.00612 0.00611 1.76168 A15 1.99189 -0.00047 0.00000 -0.00579 -0.00591 1.98598 A16 1.77442 -0.00095 0.00000 -0.00311 -0.00311 1.77131 A17 1.65695 0.00237 0.00000 0.01757 0.01757 1.67451 A18 1.75626 -0.00021 0.00000 0.00487 0.00486 1.76112 A19 2.06807 -0.00050 0.00000 -0.00141 -0.00145 2.06663 A20 2.09310 0.00024 0.00000 -0.00382 -0.00385 2.08925 A21 1.99194 -0.00034 0.00000 -0.00461 -0.00473 1.98721 A22 2.09201 0.00024 0.00000 0.00743 0.00737 2.09938 A23 2.06321 0.00006 0.00000 0.00118 0.00104 2.06425 A24 2.06065 0.00008 0.00000 0.00035 0.00022 2.06087 A25 1.77220 0.00024 0.00000 -0.00249 -0.00251 1.76969 A26 1.68809 -0.00085 0.00000 -0.01335 -0.01333 1.67476 A27 1.75398 -0.00038 0.00000 -0.00753 -0.00752 1.74647 A28 2.06461 0.00023 0.00000 0.01051 0.01046 2.07507 A29 2.08783 0.00013 0.00000 -0.00233 -0.00243 2.08540 A30 1.98682 0.00017 0.00000 0.00484 0.00470 1.99153 D1 -1.19372 -0.00066 0.00000 0.00498 0.00504 -1.18868 D2 1.56627 0.00040 0.00000 0.02920 0.02925 1.59552 D3 0.62833 -0.00143 0.00000 -0.00787 -0.00789 0.62044 D4 -2.89487 -0.00037 0.00000 0.01635 0.01632 -2.87854 D5 -3.09297 -0.00067 0.00000 0.01175 0.01177 -3.08120 D6 -0.33299 0.00039 0.00000 0.03596 0.03599 -0.29700 D7 0.96315 -0.00029 0.00000 -0.01908 -0.01903 0.94412 D8 -1.14419 -0.00032 0.00000 -0.02539 -0.02535 -1.16954 D9 3.11741 -0.00019 0.00000 -0.02526 -0.02524 3.09216 D10 -1.14317 -0.00062 0.00000 -0.02945 -0.02942 -1.17259 D11 3.03267 -0.00066 0.00000 -0.03576 -0.03574 2.99693 D12 1.01108 -0.00053 0.00000 -0.03562 -0.03563 0.97545 D13 3.11660 -0.00042 0.00000 -0.02769 -0.02768 3.08893 D14 1.00926 -0.00046 0.00000 -0.03400 -0.03400 0.97526 D15 -1.01233 -0.00032 0.00000 -0.03386 -0.03389 -1.04622 D16 1.20917 0.00086 0.00000 0.00854 0.00855 1.21772 D17 -0.57309 -0.00118 0.00000 -0.00866 -0.00864 -0.58173 D18 3.12737 0.00008 0.00000 0.01087 0.01086 3.13823 D19 -1.55015 -0.00016 0.00000 -0.01562 -0.01561 -1.56576 D20 2.95079 -0.00219 0.00000 -0.03282 -0.03280 2.91798 D21 0.36805 -0.00094 0.00000 -0.01329 -0.01330 0.35476 D22 -0.98582 0.00026 0.00000 -0.00529 -0.00531 -0.99114 D23 1.11638 0.00022 0.00000 -0.00236 -0.00238 1.11399 D24 3.13575 0.00043 0.00000 -0.00183 -0.00181 3.13394 D25 1.11557 0.00028 0.00000 -0.00168 -0.00172 1.11385 D26 -3.06542 0.00025 0.00000 0.00126 0.00121 -3.06421 D27 -1.04604 0.00045 0.00000 0.00178 0.00178 -1.04426 D28 3.13335 0.00048 0.00000 -0.00227 -0.00225 3.13110 D29 -1.04763 0.00044 0.00000 0.00066 0.00068 -1.04696 D30 0.97174 0.00064 0.00000 0.00119 0.00125 0.97299 D31 1.21376 0.00089 0.00000 0.01006 0.01008 1.22384 D32 -1.53473 -0.00019 0.00000 -0.01496 -0.01495 -1.54968 D33 -0.57070 -0.00119 0.00000 -0.00841 -0.00839 -0.57909 D34 2.96400 -0.00227 0.00000 -0.03343 -0.03342 2.93058 D35 3.12735 0.00008 0.00000 0.01229 0.01229 3.13964 D36 0.37886 -0.00100 0.00000 -0.01273 -0.01274 0.36612 D37 -1.20308 -0.00026 0.00000 0.00579 0.00584 -1.19724 D38 0.61581 -0.00104 0.00000 -0.00793 -0.00796 0.60785 D39 -3.11015 -0.00001 0.00000 0.01765 0.01768 -3.09247 D40 1.54598 0.00081 0.00000 0.03096 0.03100 1.57698 D41 -2.91832 0.00003 0.00000 0.01724 0.01720 -2.90112 D42 -0.36109 0.00106 0.00000 0.04281 0.04284 -0.31825 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.050548 0.001800 NO RMS Displacement 0.012696 0.001200 NO Predicted change in Energy=-3.339060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315603 0.289879 -1.327930 2 6 0 -1.850345 -0.104770 -0.108912 3 6 0 -1.282194 0.333798 1.081619 4 6 0 -1.762499 2.292368 1.071198 5 6 0 -1.206538 2.707495 -0.134054 6 6 0 -1.760706 2.297586 -1.338307 7 1 0 -0.251442 0.408630 -1.416082 8 1 0 -2.866504 -0.456682 -0.090741 9 1 0 -0.184325 3.042482 -0.135074 10 1 0 -2.826198 2.175252 -1.404569 11 1 0 -1.293563 2.588956 -2.262559 12 1 0 -1.800839 -0.012921 -2.238945 13 1 0 -0.219393 0.486528 1.115224 14 1 0 -1.705979 0.024762 2.020615 15 1 0 -2.825695 2.146419 1.120244 16 1 0 -1.324327 2.614248 1.999134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388417 0.000000 3 C 2.410181 1.390145 0.000000 4 C 3.156817 2.673322 2.016630 0.000000 5 C 2.698538 2.885127 2.667962 1.390703 0.000000 6 C 2.056481 2.700142 3.153012 2.409512 1.387571 7 H 1.074388 2.128089 2.703065 3.466745 2.800105 8 H 2.119736 1.075523 2.123517 3.182170 3.573427 9 H 3.206169 3.561110 3.165853 2.123298 1.075703 10 H 2.417106 2.798127 3.457750 2.697145 2.126215 11 H 2.481889 3.493475 4.033534 3.379616 2.133579 12 H 1.075681 2.132586 3.378661 4.033965 3.490620 13 H 2.685023 2.123240 1.074245 2.375747 2.732736 14 H 3.381632 2.138342 1.075551 2.458989 3.476938 15 H 3.423547 2.744082 2.381067 1.074287 2.123614 16 H 4.058586 3.480462 2.458467 1.075485 2.138471 6 7 8 9 10 6 C 0.000000 7 H 2.419108 0.000000 8 H 3.219504 3.056769 0.000000 9 H 2.118400 2.929618 4.409104 0.000000 10 H 1.074537 3.122572 2.941912 3.056664 0.000000 11 H 1.075807 2.560540 4.057936 2.441780 1.804513 12 H 2.480162 1.804283 2.438717 4.046588 2.556491 13 H 3.416927 2.532707 3.057972 2.845589 3.999572 14 H 4.055994 3.751522 2.456915 4.008624 4.196592 15 H 2.683566 4.009942 2.871286 3.058691 2.524977 16 H 3.380712 4.204704 4.022002 2.457200 3.746135 11 12 13 14 15 11 H 0.000000 12 H 2.650972 0.000000 13 H 4.121100 3.741773 0.000000 14 H 5.009068 4.260782 1.800806 0.000000 15 H 3.739869 4.122769 3.089996 2.562394 0.000000 16 H 4.261879 5.009031 2.555263 2.617549 1.801505 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 1.014705 -1.192719 -0.248732 2 6 0 1.415218 0.025696 0.283016 3 6 0 0.953483 1.216625 -0.265612 4 6 0 -0.991402 1.189555 0.266824 5 6 0 -1.413047 -0.015106 -0.285499 6 6 0 -0.980242 -1.219870 0.249830 7 1 0 0.868095 -1.275118 -1.309876 8 1 0 1.794091 0.040042 1.289495 9 1 0 -1.775281 -0.012146 -1.298374 10 1 0 -0.828962 -1.291862 1.311225 11 1 0 -1.277714 -2.143229 -0.215229 12 1 0 1.336597 -2.104579 0.222422 13 1 0 0.772114 1.255732 -1.323713 14 1 0 1.267353 2.155119 0.155727 15 1 0 -0.817363 1.233045 1.326027 16 1 0 -1.331221 2.117912 -0.156666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920939 4.0034788 2.4650450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5001436288 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) = -231.619131004 A.U. after 12 cycles Convg = 0.2469D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520311 -0.002383251 0.003250593 2 6 0.000443461 0.001067646 -0.005358953 3 6 0.002196354 0.005343990 0.001571272 4 6 -0.001726289 -0.005398094 0.000791922 5 6 -0.000386814 -0.001308463 -0.004567193 6 6 0.000956631 0.002087123 0.002766768 7 1 -0.000544981 0.000904337 -0.000016485 8 1 0.000034897 -0.000805345 0.000342790 9 1 -0.000337094 0.001564236 0.000360539 10 1 0.000577427 -0.000450946 -0.000165823 11 1 0.000186867 -0.000147219 0.000305336 12 1 0.000042484 -0.000220258 0.000114029 13 1 0.000499326 -0.002389083 0.000623631 14 1 -0.000921929 -0.000042055 -0.000338420 15 1 -0.000413571 0.002302952 0.000597752 16 1 0.000913543 -0.000125568 -0.000277757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398094 RMS 0.001894506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003641052 RMS 0.000788345 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06108 0.01127 0.01533 0.02182 0.02516 Eigenvalues --- 0.03252 0.04354 0.04520 0.05820 0.05998 Eigenvalues --- 0.06159 0.06959 0.07225 0.07519 0.07827 Eigenvalues --- 0.07952 0.08006 0.08051 0.08256 0.08982 Eigenvalues --- 0.09416 0.10169 0.11580 0.14727 0.15034 Eigenvalues --- 0.16749 0.17553 0.22741 0.35908 0.35980 Eigenvalues --- 0.35983 0.35988 0.36023 0.36036 0.36047 Eigenvalues --- 0.36104 0.36401 0.37199 0.39960 0.40622 Eigenvalues --- 0.44972 0.452801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D42 R13 1 0.63995 -0.45302 0.18038 0.16258 -0.14309 D5 D35 D18 R1 D39 1 0.13901 0.13540 0.13332 -0.13331 0.12539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06825 -0.13331 0.00356 -0.06108 2 R2 -0.64581 0.63995 -0.00134 0.01127 3 R3 0.00125 -0.01128 0.00036 0.01533 4 R4 0.00185 -0.00491 0.00014 0.02182 5 R5 -0.08909 0.09540 -0.00077 0.02516 6 R6 -0.00034 -0.00309 0.00025 0.03252 7 R7 0.37037 -0.45302 -0.00043 0.04354 8 R8 -0.00385 0.00502 -0.00011 0.04520 9 R9 -0.00438 0.00089 0.00002 0.05820 10 R10 -0.08105 0.09936 0.00002 0.05998 11 R11 -0.00384 0.00559 -0.00030 0.06159 12 R12 -0.00440 0.00055 0.00015 0.06959 13 R13 0.07659 -0.14309 0.00071 0.07225 14 R14 -0.00029 -0.00386 0.00092 0.07519 15 R15 0.00108 -0.00990 -0.00046 0.07827 16 R16 0.00210 -0.00645 -0.00068 0.07952 17 A1 0.17185 -0.09254 -0.00040 0.08006 18 A2 0.00718 0.05517 -0.00151 0.08051 19 A3 -0.06609 0.03319 0.00118 0.08256 20 A4 -0.08385 -0.11015 -0.00112 0.08982 21 A5 0.03859 -0.01955 -0.00001 0.09416 22 A6 -0.01261 0.03102 -0.00123 0.10169 23 A7 -0.00656 0.00333 -0.00033 0.11580 24 A8 0.01526 0.00983 -0.00016 0.14727 25 A9 -0.02429 0.00016 -0.00007 0.15034 26 A10 -0.06793 0.08522 0.00000 0.16749 27 A11 -0.00535 -0.03700 -0.00061 0.17553 28 A12 0.06465 -0.03476 -0.00026 0.22741 29 A13 -0.04770 0.05828 -0.00031 0.35908 30 A14 -0.00829 0.01344 0.00002 0.35980 31 A15 0.00810 -0.01541 0.00002 0.35983 32 A16 0.00684 0.07962 -0.00020 0.35988 33 A17 -0.03501 0.07292 -0.00006 0.36023 34 A18 -0.07373 0.00747 0.00035 0.36036 35 A19 -0.01332 -0.04248 -0.00025 0.36047 36 A20 0.05262 -0.03192 -0.00010 0.36104 37 A21 0.01466 -0.01401 0.00009 0.36401 38 A22 0.00019 -0.00016 -0.00015 0.37199 39 A23 -0.00425 0.00435 -0.00127 0.39960 40 A24 -0.02955 0.00785 0.00407 0.40622 41 A25 0.09186 -0.09401 -0.00181 0.44972 42 A26 0.01866 -0.11200 0.00285 0.45280 43 A27 -0.06071 -0.01758 0.000001000.00000 44 A28 -0.08896 0.06566 0.000001000.00000 45 A29 0.00926 0.02989 0.000001000.00000 46 A30 0.05132 0.02421 0.000001000.00000 47 D1 0.00032 0.06750 0.000001000.00000 48 D2 -0.05289 0.10887 0.000001000.00000 49 D3 0.00921 -0.10243 0.000001000.00000 50 D4 -0.04401 -0.06106 0.000001000.00000 51 D5 -0.13346 0.13901 0.000001000.00000 52 D6 -0.18667 0.18038 0.000001000.00000 53 D7 -0.00119 -0.00990 0.000001000.00000 54 D8 0.06417 -0.02246 0.000001000.00000 55 D9 0.01866 -0.01624 0.000001000.00000 56 D10 -0.02602 -0.01164 0.000001000.00000 57 D11 0.03934 -0.02420 0.000001000.00000 58 D12 -0.00617 -0.01798 0.000001000.00000 59 D13 -0.00014 -0.01261 0.000001000.00000 60 D14 0.06523 -0.02517 0.000001000.00000 61 D15 0.01972 -0.01895 0.000001000.00000 62 D16 -0.18428 0.07346 0.000001000.00000 63 D17 -0.08478 -0.03462 0.000001000.00000 64 D18 -0.21310 0.13332 0.000001000.00000 65 D19 -0.13890 0.03006 0.000001000.00000 66 D20 -0.03941 -0.07802 0.000001000.00000 67 D21 -0.16772 0.08992 0.000001000.00000 68 D22 0.07533 -0.01999 0.000001000.00000 69 D23 0.05259 -0.02361 0.000001000.00000 70 D24 0.04322 -0.01736 0.000001000.00000 71 D25 0.03921 -0.02099 0.000001000.00000 72 D26 0.01647 -0.02461 0.000001000.00000 73 D27 0.00710 -0.01836 0.000001000.00000 74 D28 0.03349 -0.01906 0.000001000.00000 75 D29 0.01075 -0.02268 0.000001000.00000 76 D30 0.00138 -0.01643 0.000001000.00000 77 D31 -0.15096 0.08560 0.000001000.00000 78 D32 -0.04344 0.04762 0.000001000.00000 79 D33 -0.10909 -0.03464 0.000001000.00000 80 D34 -0.00157 -0.07263 0.000001000.00000 81 D35 -0.21453 0.13540 0.000001000.00000 82 D36 -0.10702 0.09742 0.000001000.00000 83 D37 0.04956 0.05358 0.000001000.00000 84 D38 0.09818 -0.11546 0.000001000.00000 85 D39 0.05871 0.12539 0.000001000.00000 86 D40 -0.05255 0.09077 0.000001000.00000 87 D41 -0.00393 -0.07827 0.000001000.00000 88 D42 -0.04340 0.16258 0.000001000.00000 RFO step: Lambda0=2.070434543D-04 Lambda=-3.71848128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01095708 RMS(Int)= 0.00009193 Iteration 2 RMS(Cart)= 0.00010104 RMS(Int)= 0.00003877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 -0.00364 0.00000 0.00330 0.00332 2.62705 R2 3.88619 0.00059 0.00000 -0.05970 -0.05973 3.82645 R3 2.03030 -0.00044 0.00000 -0.00016 -0.00016 2.03014 R4 2.03274 -0.00005 0.00000 0.00087 0.00087 2.03361 R5 2.62699 0.00202 0.00000 -0.00361 -0.00363 2.62337 R6 2.03244 0.00024 0.00000 0.00076 0.00076 2.03321 R7 3.81088 -0.00195 0.00000 0.00670 0.00674 3.81762 R8 2.03003 0.00017 0.00000 0.00015 0.00015 2.03017 R9 2.03250 0.00008 0.00000 0.00054 0.00054 2.03304 R10 2.62805 0.00146 0.00000 -0.00503 -0.00506 2.62299 R11 2.03011 0.00012 0.00000 -0.00006 -0.00006 2.03005 R12 2.03237 0.00009 0.00000 0.00060 0.00060 2.03297 R13 2.62213 -0.00318 0.00000 0.00421 0.00423 2.62636 R14 2.03278 0.00017 0.00000 0.00053 0.00053 2.03332 R15 2.03058 -0.00051 0.00000 -0.00036 -0.00036 2.03022 R16 2.03298 -0.00022 0.00000 0.00043 0.00043 2.03341 A1 1.77070 0.00011 0.00000 0.01067 0.01065 1.78135 A2 2.07708 0.00033 0.00000 0.00171 0.00163 2.07871 A3 2.08270 -0.00019 0.00000 -0.01014 -0.01025 2.07245 A4 1.67705 -0.00080 0.00000 0.00522 0.00517 1.68222 A5 1.74458 0.00029 0.00000 0.00674 0.00683 1.75141 A6 1.99153 0.00006 0.00000 -0.00366 -0.00374 1.98779 A7 2.09999 0.00004 0.00000 0.00271 0.00269 2.10268 A8 2.06204 0.00020 0.00000 0.00035 0.00036 2.06240 A9 2.06564 -0.00018 0.00000 -0.00140 -0.00141 2.06423 A10 1.77689 -0.00044 0.00000 -0.00388 -0.00390 1.77298 A11 2.06688 -0.00034 0.00000 0.00523 0.00520 2.07209 A12 2.08977 -0.00021 0.00000 -0.00818 -0.00817 2.08161 A13 1.66867 0.00184 0.00000 0.01191 0.01192 1.68059 A14 1.76168 -0.00016 0.00000 -0.00124 -0.00131 1.76037 A15 1.98598 -0.00008 0.00000 -0.00019 -0.00020 1.98579 A16 1.77131 0.00005 0.00000 -0.00061 -0.00064 1.77067 A17 1.67451 0.00155 0.00000 0.00888 0.00890 1.68341 A18 1.76112 -0.00039 0.00000 -0.00164 -0.00167 1.75945 A19 2.06663 -0.00038 0.00000 0.00488 0.00485 2.07147 A20 2.08925 -0.00020 0.00000 -0.00765 -0.00763 2.08162 A21 1.98721 -0.00005 0.00000 -0.00048 -0.00048 1.98673 A22 2.09938 -0.00021 0.00000 0.00283 0.00279 2.10217 A23 2.06425 -0.00016 0.00000 -0.00157 -0.00159 2.06266 A24 2.06087 0.00045 0.00000 0.00162 0.00164 2.06251 A25 1.76969 0.00017 0.00000 0.01127 0.01124 1.78093 A26 1.67476 -0.00076 0.00000 0.00612 0.00607 1.68083 A27 1.74647 0.00025 0.00000 0.00588 0.00598 1.75245 A28 2.07507 0.00036 0.00000 0.00211 0.00201 2.07707 A29 2.08540 -0.00026 0.00000 -0.01116 -0.01126 2.07415 A30 1.99153 0.00008 0.00000 -0.00332 -0.00340 1.98813 D1 -1.18868 0.00021 0.00000 0.00534 0.00535 -1.18333 D2 1.59552 0.00037 0.00000 0.01018 0.01019 1.60571 D3 0.62044 -0.00055 0.00000 0.01877 0.01877 0.63921 D4 -2.87854 -0.00040 0.00000 0.02361 0.02361 -2.85493 D5 -3.08120 -0.00014 0.00000 -0.00583 -0.00576 -3.08696 D6 -0.29700 0.00001 0.00000 -0.00098 -0.00092 -0.29792 D7 0.94412 0.00019 0.00000 -0.00909 -0.00907 0.93506 D8 -1.16954 0.00000 0.00000 -0.01587 -0.01587 -1.18541 D9 3.09216 0.00006 0.00000 -0.01514 -0.01511 3.07705 D10 -1.17259 0.00006 0.00000 -0.01511 -0.01510 -1.18770 D11 2.99693 -0.00013 0.00000 -0.02189 -0.02191 2.97502 D12 0.97545 -0.00007 0.00000 -0.02116 -0.02115 0.95429 D13 3.08893 0.00013 0.00000 -0.01398 -0.01395 3.07498 D14 0.97526 -0.00006 0.00000 -0.02076 -0.02076 0.95450 D15 -1.04622 -0.00001 0.00000 -0.02003 -0.02000 -1.06622 D16 1.21772 0.00055 0.00000 -0.01068 -0.01065 1.20707 D17 -0.58173 -0.00126 0.00000 -0.02425 -0.02424 -0.60597 D18 3.13823 -0.00004 0.00000 -0.01839 -0.01836 3.11988 D19 -1.56576 0.00032 0.00000 -0.01589 -0.01586 -1.58161 D20 2.91798 -0.00149 0.00000 -0.02946 -0.02944 2.88854 D21 0.35476 -0.00027 0.00000 -0.02359 -0.02356 0.33120 D22 -0.99114 -0.00004 0.00000 0.00410 0.00414 -0.98700 D23 1.11399 0.00003 0.00000 0.01172 0.01175 1.12574 D24 3.13394 0.00031 0.00000 0.01323 0.01325 -3.13599 D25 1.11385 0.00006 0.00000 0.01225 0.01226 1.12611 D26 -3.06421 0.00013 0.00000 0.01987 0.01987 -3.04433 D27 -1.04426 0.00040 0.00000 0.02138 0.02138 -1.02288 D28 3.13110 0.00042 0.00000 0.01491 0.01493 -3.13716 D29 -1.04696 0.00049 0.00000 0.02253 0.02254 -1.02442 D30 0.97299 0.00077 0.00000 0.02404 0.02405 0.99704 D31 1.22384 0.00049 0.00000 -0.01347 -0.01344 1.21040 D32 -1.54968 0.00018 0.00000 -0.02247 -0.02243 -1.57211 D33 -0.57909 -0.00125 0.00000 -0.02528 -0.02528 -0.60436 D34 2.93058 -0.00156 0.00000 -0.03428 -0.03426 2.89632 D35 3.13964 -0.00004 0.00000 -0.01911 -0.01910 3.12054 D36 0.36612 -0.00036 0.00000 -0.02811 -0.02809 0.33804 D37 -1.19724 0.00051 0.00000 0.00955 0.00957 -1.18767 D38 0.60785 -0.00017 0.00000 0.02449 0.02449 0.63234 D39 -3.09247 0.00019 0.00000 -0.00059 -0.00052 -3.09299 D40 1.57698 0.00070 0.00000 0.01787 0.01788 1.59487 D41 -2.90112 0.00002 0.00000 0.03281 0.03281 -2.86830 D42 -0.31825 0.00039 0.00000 0.00773 0.00780 -0.31045 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.034726 0.001800 NO RMS Displacement 0.010952 0.001200 NO Predicted change in Energy=-8.505312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320613 0.304690 -1.328933 2 6 0 -1.847144 -0.101981 -0.108291 3 6 0 -1.280293 0.331508 1.082482 4 6 0 -1.762948 2.293167 1.071071 5 6 0 -1.210933 2.705783 -0.133771 6 6 0 -1.756121 2.282141 -1.339950 7 1 0 -0.256702 0.416126 -1.427943 8 1 0 -2.859198 -0.466606 -0.087902 9 1 0 -0.195225 3.060858 -0.132223 10 1 0 -2.821476 2.167876 -1.418571 11 1 0 -1.280595 2.580808 -2.257843 12 1 0 -1.812352 -0.006603 -2.234121 13 1 0 -0.216156 0.472359 1.126523 14 1 0 -1.715739 0.021019 2.015974 15 1 0 -2.826750 2.156099 1.130802 16 1 0 -1.313906 2.616786 1.993556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390174 0.000000 3 C 2.411901 1.388227 0.000000 4 C 3.147971 2.671089 2.020196 0.000000 5 C 2.684342 2.879054 2.668569 1.388026 0.000000 6 C 2.024871 2.685015 3.146356 2.411056 1.389809 7 H 1.074303 2.130592 2.712403 3.469457 2.797850 8 H 2.121862 1.075928 2.121255 3.187684 3.575322 9 H 3.208594 3.568327 3.178401 2.120147 1.075985 10 H 2.394178 2.796142 3.464500 2.708228 2.129296 11 H 2.458697 3.484093 4.027048 3.375955 2.128886 12 H 1.076139 2.128252 3.375983 4.026869 3.482845 13 H 2.697630 2.124796 1.074322 2.389767 2.750655 14 H 3.380088 2.131877 1.075836 2.461244 3.476231 15 H 3.427311 2.755704 2.392278 1.074257 2.124184 16 H 4.047810 3.477614 2.460422 1.075800 2.131676 6 7 8 9 10 6 C 0.000000 7 H 2.395415 0.000000 8 H 3.215589 3.057435 0.000000 9 H 2.121650 2.945722 4.420601 0.000000 10 H 1.074346 3.105927 2.951712 3.057662 0.000000 11 H 1.076036 2.534352 4.060463 2.434489 1.802554 12 H 2.457855 1.802407 2.431819 4.054922 2.532155 13 H 3.424952 2.555407 3.056494 2.878404 4.017459 14 H 4.046792 3.761045 2.443679 4.020862 4.198541 15 H 2.695690 4.022416 2.892209 3.055935 2.549406 16 H 3.379319 4.203241 4.028361 2.442864 3.757246 11 12 13 14 15 11 H 0.000000 12 H 2.641595 0.000000 13 H 4.127048 3.751157 0.000000 14 H 5.000737 4.251282 1.800994 0.000000 15 H 3.748851 4.126619 3.106477 2.564457 0.000000 16 H 4.251681 5.000386 2.560345 2.626780 1.801464 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 0.991803 -1.200128 -0.245204 2 6 0 1.412740 0.017106 0.277996 3 6 0 0.963151 1.211492 -0.268341 4 6 0 -0.984175 1.195849 0.269122 5 6 0 -1.411776 -0.005415 -0.279276 6 6 0 -0.972634 -1.215065 0.245578 7 1 0 0.850561 -1.291959 -1.306215 8 1 0 1.805638 0.030795 1.279527 9 1 0 -1.795237 0.002862 -1.284578 10 1 0 -0.828471 -1.300868 1.306744 11 1 0 -1.284267 -2.129850 -0.227609 12 1 0 1.317050 -2.108485 0.231428 13 1 0 0.792457 1.262695 -1.327779 14 1 0 1.285471 2.142154 0.164558 15 1 0 -0.817303 1.248416 1.329037 16 1 0 -1.320550 2.121206 -0.164366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922689 4.0305758 2.4719411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7535186437 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) = -231.619242321 A.U. after 11 cycles Convg = 0.5756D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001060345 -0.000051883 0.000472152 2 6 0.000206987 -0.000005445 -0.001585394 3 6 0.000927151 0.000250294 0.000661172 4 6 -0.000896089 -0.000408482 0.000621770 5 6 0.000112603 -0.000127835 -0.001483473 6 6 0.000758990 -0.000108955 0.000411748 7 1 -0.000144268 0.000259050 0.000325711 8 1 0.000078603 0.000042321 0.000114042 9 1 -0.000230768 0.000412450 -0.000012318 10 1 0.000146435 -0.000001346 0.000196928 11 1 -0.000342941 0.000041779 -0.000118855 12 1 0.000505427 -0.000203358 -0.000128954 13 1 0.000019838 -0.000493151 0.000265174 14 1 -0.000486839 0.000290498 -0.000059298 15 1 -0.000052585 0.000457348 0.000346059 16 1 0.000457801 -0.000353284 -0.000026465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585394 RMS 0.000497087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000976438 RMS 0.000226494 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05840 0.01134 0.01689 0.02193 0.02475 Eigenvalues --- 0.03211 0.04324 0.04554 0.05853 0.06010 Eigenvalues --- 0.06260 0.06905 0.07050 0.07427 0.07759 Eigenvalues --- 0.07861 0.07945 0.08020 0.08261 0.08962 Eigenvalues --- 0.09423 0.10109 0.11624 0.14772 0.15062 Eigenvalues --- 0.16787 0.17566 0.22730 0.35906 0.35980 Eigenvalues --- 0.35983 0.35987 0.36023 0.36033 0.36046 Eigenvalues --- 0.36104 0.36401 0.37201 0.39905 0.40325 Eigenvalues --- 0.44919 0.451561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D42 R13 1 0.63952 -0.44723 0.18238 0.16910 -0.13894 D5 D35 D18 R1 D39 1 0.13672 0.13609 0.13370 -0.12955 0.12615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07193 -0.12955 0.00017 -0.05840 2 R2 -0.63340 0.63952 0.00035 0.01134 3 R3 0.00122 -0.01099 -0.00020 0.01689 4 R4 0.00190 -0.00504 -0.00012 0.02193 5 R5 -0.09591 0.09458 -0.00042 0.02475 6 R6 -0.00022 -0.00366 -0.00017 0.03211 7 R7 0.37152 -0.44723 -0.00021 0.04324 8 R8 -0.00363 0.00462 -0.00003 0.04554 9 R9 -0.00409 0.00096 0.00002 0.05853 10 R10 -0.08507 0.10008 -0.00002 0.06010 11 R11 -0.00364 0.00539 0.00041 0.06260 12 R12 -0.00410 0.00060 0.00012 0.06905 13 R13 0.08323 -0.13894 -0.00060 0.07050 14 R14 -0.00020 -0.00422 -0.00024 0.07427 15 R15 0.00102 -0.00959 -0.00043 0.07759 16 R16 0.00209 -0.00617 0.00015 0.07861 17 A1 0.14655 -0.09283 0.00014 0.07945 18 A2 0.01650 0.05875 -0.00001 0.08020 19 A3 -0.07170 0.03500 -0.00005 0.08261 20 A4 -0.07481 -0.11341 0.00004 0.08962 21 A5 0.04790 -0.02039 -0.00006 0.09423 22 A6 -0.01442 0.03334 0.00017 0.10109 23 A7 -0.00746 0.00585 0.00004 0.11624 24 A8 0.01704 0.00882 -0.00019 0.14772 25 A9 -0.02344 -0.00019 -0.00025 0.15062 26 A10 -0.04239 0.08238 -0.00001 0.16787 27 A11 -0.01529 -0.03684 -0.00014 0.17566 28 A12 0.06543 -0.03304 -0.00008 0.22730 29 A13 -0.04997 0.05719 -0.00014 0.35906 30 A14 -0.01852 0.01346 0.00001 0.35980 31 A15 0.01028 -0.01610 0.00006 0.35983 32 A16 -0.00251 0.07695 -0.00008 0.35987 33 A17 -0.07408 0.07164 -0.00007 0.36023 34 A18 -0.02307 0.00805 0.00006 0.36033 35 A19 -0.02013 -0.04221 -0.00013 0.36046 36 A20 0.05869 -0.03046 -0.00008 0.36104 37 A21 0.01442 -0.01495 0.00001 0.36401 38 A22 0.01115 0.00296 -0.00016 0.37201 39 A23 -0.02634 0.00457 -0.00033 0.39905 40 A24 0.00292 0.00604 0.00148 0.40325 41 A25 0.10904 -0.09480 -0.00009 0.44919 42 A26 -0.00700 -0.11436 0.00082 0.45156 43 A27 -0.04614 -0.02035 0.000001000.00000 44 A28 -0.08266 0.06886 0.000001000.00000 45 A29 -0.00387 0.03238 0.000001000.00000 46 A30 0.05315 0.02725 0.000001000.00000 47 D1 -0.00407 0.06579 0.000001000.00000 48 D2 -0.05242 0.11145 0.000001000.00000 49 D3 0.00438 -0.10750 0.000001000.00000 50 D4 -0.04397 -0.06183 0.000001000.00000 51 D5 -0.12828 0.13672 0.000001000.00000 52 D6 -0.17663 0.18238 0.000001000.00000 53 D7 0.00985 -0.01613 0.000001000.00000 54 D8 0.07091 -0.02777 0.000001000.00000 55 D9 0.02727 -0.02234 0.000001000.00000 56 D10 -0.02218 -0.01747 0.000001000.00000 57 D11 0.03888 -0.02910 0.000001000.00000 58 D12 -0.00477 -0.02367 0.000001000.00000 59 D13 0.00183 -0.01864 0.000001000.00000 60 D14 0.06289 -0.03028 0.000001000.00000 61 D15 0.01924 -0.02484 0.000001000.00000 62 D16 -0.17419 0.07605 0.000001000.00000 63 D17 -0.08326 -0.03001 0.000001000.00000 64 D18 -0.19779 0.13370 0.000001000.00000 65 D19 -0.13379 0.02856 0.000001000.00000 66 D20 -0.04286 -0.07750 0.000001000.00000 67 D21 -0.15739 0.08621 0.000001000.00000 68 D22 0.10069 -0.02138 0.000001000.00000 69 D23 0.05633 -0.02439 0.000001000.00000 70 D24 0.04655 -0.01908 0.000001000.00000 71 D25 0.05864 -0.02185 0.000001000.00000 72 D26 0.01428 -0.02486 0.000001000.00000 73 D27 0.00450 -0.01956 0.000001000.00000 74 D28 0.05206 -0.02050 0.000001000.00000 75 D29 0.00770 -0.02351 0.000001000.00000 76 D30 -0.00208 -0.01820 0.000001000.00000 77 D31 -0.18901 0.08761 0.000001000.00000 78 D32 -0.15148 0.04436 0.000001000.00000 79 D33 -0.09230 -0.03042 0.000001000.00000 80 D34 -0.05477 -0.07367 0.000001000.00000 81 D35 -0.19457 0.13609 0.000001000.00000 82 D36 -0.15704 0.09284 0.000001000.00000 83 D37 0.05150 0.05263 0.000001000.00000 84 D38 0.08156 -0.11901 0.000001000.00000 85 D39 0.03754 0.12615 0.000001000.00000 86 D40 0.00808 0.09557 0.000001000.00000 87 D41 0.03814 -0.07607 0.000001000.00000 88 D42 -0.00588 0.16910 0.000001000.00000 RFO step: Lambda0=4.899154849D-07 Lambda=-4.33685169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423920 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62705 -0.00072 0.00000 -0.00039 -0.00039 2.62666 R2 3.82645 -0.00005 0.00000 -0.00177 -0.00177 3.82469 R3 2.03014 -0.00015 0.00000 -0.00029 -0.00029 2.02985 R4 2.03361 -0.00006 0.00000 -0.00002 -0.00002 2.03359 R5 2.62337 0.00078 0.00000 0.00097 0.00098 2.62434 R6 2.03321 -0.00009 0.00000 -0.00021 -0.00021 2.03300 R7 3.81762 -0.00002 0.00000 -0.00326 -0.00326 3.81435 R8 2.03017 -0.00003 0.00000 -0.00018 -0.00018 2.03000 R9 2.03304 0.00006 0.00000 0.00027 0.00027 2.03330 R10 2.62299 0.00098 0.00000 0.00169 0.00169 2.62468 R11 2.03005 0.00001 0.00000 -0.00004 -0.00004 2.03001 R12 2.03297 0.00006 0.00000 0.00027 0.00027 2.03324 R13 2.62636 -0.00056 0.00000 -0.00019 -0.00019 2.62617 R14 2.03332 -0.00008 0.00000 -0.00024 -0.00024 2.03308 R15 2.03022 -0.00016 0.00000 -0.00032 -0.00032 2.02990 R16 2.03341 -0.00004 0.00000 0.00011 0.00011 2.03352 A1 1.78135 0.00011 0.00000 -0.00048 -0.00048 1.78086 A2 2.07871 -0.00006 0.00000 -0.00052 -0.00052 2.07819 A3 2.07245 0.00005 0.00000 0.00046 0.00046 2.07291 A4 1.68222 -0.00019 0.00000 -0.00051 -0.00051 1.68172 A5 1.75141 0.00013 0.00000 0.00172 0.00172 1.75313 A6 1.98779 -0.00003 0.00000 -0.00035 -0.00035 1.98744 A7 2.10268 0.00014 0.00000 0.00202 0.00201 2.10470 A8 2.06240 -0.00004 0.00000 -0.00073 -0.00074 2.06167 A9 2.06423 -0.00010 0.00000 -0.00054 -0.00054 2.06369 A10 1.77298 -0.00017 0.00000 0.00089 0.00088 1.77386 A11 2.07209 -0.00010 0.00000 0.00177 0.00177 2.07386 A12 2.08161 0.00010 0.00000 -0.00234 -0.00234 2.07926 A13 1.68059 0.00040 0.00000 0.00221 0.00220 1.68279 A14 1.76037 -0.00022 0.00000 -0.00194 -0.00194 1.75843 A15 1.98579 0.00000 0.00000 0.00000 0.00001 1.98579 A16 1.77067 -0.00006 0.00000 0.00163 0.00162 1.77229 A17 1.68341 0.00029 0.00000 0.00131 0.00130 1.68472 A18 1.75945 -0.00026 0.00000 -0.00206 -0.00206 1.75739 A19 2.07147 -0.00006 0.00000 0.00210 0.00210 2.07357 A20 2.08162 0.00011 0.00000 -0.00203 -0.00203 2.07959 A21 1.98673 -0.00003 0.00000 -0.00054 -0.00054 1.98619 A22 2.10217 0.00000 0.00000 0.00216 0.00216 2.10433 A23 2.06266 0.00006 0.00000 0.00024 0.00024 2.06290 A24 2.06251 -0.00004 0.00000 -0.00115 -0.00116 2.06136 A25 1.78093 0.00009 0.00000 -0.00045 -0.00045 1.78048 A26 1.68083 -0.00014 0.00000 -0.00019 -0.00019 1.68064 A27 1.75245 0.00013 0.00000 0.00187 0.00187 1.75432 A28 2.07707 -0.00001 0.00000 0.00089 0.00089 2.07796 A29 2.07415 0.00001 0.00000 -0.00058 -0.00058 2.07357 A30 1.98813 -0.00004 0.00000 -0.00098 -0.00098 1.98714 D1 -1.18333 0.00001 0.00000 -0.00059 -0.00059 -1.18393 D2 1.60571 -0.00001 0.00000 0.00162 0.00162 1.60733 D3 0.63921 -0.00016 0.00000 -0.00169 -0.00169 0.63752 D4 -2.85493 -0.00018 0.00000 0.00052 0.00052 -2.85441 D5 -3.08696 -0.00024 0.00000 -0.00255 -0.00255 -3.08951 D6 -0.29792 -0.00026 0.00000 -0.00034 -0.00034 -0.29826 D7 0.93506 0.00004 0.00000 0.00116 0.00116 0.93622 D8 -1.18541 0.00007 0.00000 0.00040 0.00040 -1.18502 D9 3.07705 0.00012 0.00000 0.00107 0.00107 3.07812 D10 -1.18770 0.00013 0.00000 0.00200 0.00199 -1.18570 D11 2.97502 0.00016 0.00000 0.00123 0.00123 2.97625 D12 0.95429 0.00021 0.00000 0.00191 0.00191 0.95620 D13 3.07498 0.00018 0.00000 0.00212 0.00212 3.07710 D14 0.95450 0.00021 0.00000 0.00136 0.00136 0.95586 D15 -1.06622 0.00026 0.00000 0.00203 0.00203 -1.06419 D16 1.20707 0.00007 0.00000 -0.00249 -0.00249 1.20457 D17 -0.60597 -0.00027 0.00000 -0.00628 -0.00628 -0.61225 D18 3.11988 -0.00028 0.00000 -0.00524 -0.00524 3.11463 D19 -1.58161 0.00008 0.00000 -0.00467 -0.00467 -1.58629 D20 2.88854 -0.00026 0.00000 -0.00846 -0.00846 2.88008 D21 0.33120 -0.00027 0.00000 -0.00742 -0.00742 0.32377 D22 -0.98700 0.00018 0.00000 0.00627 0.00627 -0.98074 D23 1.12574 0.00019 0.00000 0.00929 0.00929 1.13503 D24 -3.13599 0.00018 0.00000 0.00863 0.00863 -3.12736 D25 1.12611 0.00015 0.00000 0.00903 0.00903 1.13514 D26 -3.04433 0.00016 0.00000 0.01205 0.01205 -3.03228 D27 -1.02288 0.00015 0.00000 0.01139 0.01139 -1.01149 D28 -3.13716 0.00021 0.00000 0.00920 0.00920 -3.12795 D29 -1.02442 0.00022 0.00000 0.01223 0.01223 -1.01219 D30 0.99704 0.00021 0.00000 0.01157 0.01157 1.00860 D31 1.21040 0.00002 0.00000 -0.00368 -0.00368 1.20672 D32 -1.57211 -0.00001 0.00000 -0.00729 -0.00729 -1.57940 D33 -0.60436 -0.00027 0.00000 -0.00696 -0.00696 -0.61132 D34 2.89632 -0.00029 0.00000 -0.01057 -0.01058 2.88574 D35 3.12054 -0.00030 0.00000 -0.00594 -0.00594 3.11460 D36 0.33804 -0.00032 0.00000 -0.00956 -0.00956 0.32848 D37 -1.18767 0.00013 0.00000 0.00097 0.00096 -1.18670 D38 0.63234 0.00002 0.00000 0.00078 0.00078 0.63313 D39 -3.09299 -0.00008 0.00000 -0.00077 -0.00077 -3.09376 D40 1.59487 0.00018 0.00000 0.00486 0.00486 1.59972 D41 -2.86830 0.00007 0.00000 0.00468 0.00467 -2.86363 D42 -0.31045 -0.00003 0.00000 0.00312 0.00312 -0.30733 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.016729 0.001800 NO RMS Displacement 0.004239 0.001200 NO Predicted change in Energy=-2.147269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319458 0.305330 -1.329643 2 6 0 -1.846380 -0.101303 -0.109392 3 6 0 -1.282213 0.331555 1.083486 4 6 0 -1.760655 2.292469 1.072126 5 6 0 -1.212179 2.705418 -0.135246 6 6 0 -1.757481 2.281266 -1.341076 7 1 0 -0.255763 0.418773 -1.427044 8 1 0 -2.857464 -0.468368 -0.090644 9 1 0 -0.198438 3.065701 -0.136262 10 1 0 -2.822468 2.165344 -1.419980 11 1 0 -1.283284 2.582226 -2.258974 12 1 0 -1.808738 -0.008244 -2.235364 13 1 0 -0.217855 0.467955 1.133540 14 1 0 -1.724233 0.022499 2.014522 15 1 0 -2.824487 2.158988 1.138672 16 1 0 -1.305053 2.614421 1.992141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389968 0.000000 3 C 2.413559 1.388743 0.000000 4 C 3.148312 2.670857 2.018469 0.000000 5 C 2.683005 2.877596 2.669351 1.388920 0.000000 6 C 2.023936 2.683577 3.147341 2.413230 1.389707 7 H 1.074152 2.129964 2.713663 3.467173 2.795035 8 H 2.121129 1.075816 2.121291 3.190179 3.575174 9 H 3.209438 3.570202 3.184007 2.120992 1.075860 10 H 2.393084 2.794293 3.464463 2.711862 2.129613 11 H 2.459516 3.484122 4.029585 3.377583 2.128485 12 H 1.076129 2.128341 3.377493 4.029279 3.482864 13 H 2.703192 2.126270 1.074228 2.390158 2.757669 14 H 3.380425 2.131022 1.075977 2.458088 3.475882 15 H 3.434201 2.761027 2.391896 1.074237 2.126262 16 H 4.045535 3.476295 2.457163 1.075943 2.131357 6 7 8 9 10 6 C 0.000000 7 H 2.394041 0.000000 8 H 3.214659 3.056441 0.000000 9 H 2.120738 2.945443 4.422911 0.000000 10 H 1.074178 3.104599 2.950389 3.056813 0.000000 11 H 1.076093 2.535436 4.060273 2.432395 1.801884 12 H 2.458503 1.802070 2.431330 4.055667 2.533177 13 H 3.432531 2.561337 3.056609 2.891549 4.023133 14 H 4.045142 3.762687 2.440673 4.026785 4.194485 15 H 2.702333 4.026114 2.900914 3.056750 2.558660 16 H 3.380239 4.196749 4.031322 2.440973 3.761221 11 12 13 14 15 11 H 0.000000 12 H 2.643331 0.000000 13 H 4.136959 3.755954 0.000000 14 H 5.000940 4.250837 1.801037 0.000000 15 H 3.754788 4.136757 3.107113 2.557783 0.000000 16 H 4.251292 5.000387 2.554703 2.625694 1.801252 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 0.985702 -1.204935 -0.246609 2 6 0 1.412075 0.009987 0.277014 3 6 0 0.968422 1.208480 -0.266487 4 6 0 -0.978253 1.201501 0.267019 5 6 0 -1.411494 -0.000366 -0.277882 6 6 0 -0.977128 -1.211645 0.246918 7 1 0 0.841912 -1.294442 -1.307324 8 1 0 1.807577 0.020212 1.277441 9 1 0 -1.800217 0.007133 -1.281033 10 1 0 -0.831552 -1.298456 1.307640 11 1 0 -1.295134 -2.125008 -0.224903 12 1 0 1.309198 -2.115287 0.227379 13 1 0 0.802274 1.266519 -1.326200 14 1 0 1.293667 2.135175 0.173034 15 1 0 -0.814556 1.260074 1.327094 16 1 0 -1.309113 2.125944 -0.172970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877730 4.0339590 2.4709087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7330359769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619275274 A.U. after 11 cycles Convg = 0.3518D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719241 -0.000302511 0.000700360 2 6 0.000214415 -0.000317933 -0.001512366 3 6 0.000399752 0.000367844 0.000463477 4 6 -0.000291184 -0.000443501 0.000241224 5 6 -0.000180335 0.000115169 -0.001179929 6 6 0.000554063 0.000232833 0.000577113 7 1 -0.000012037 0.000276559 0.000258465 8 1 -0.000073843 0.000165737 0.000157938 9 1 -0.000047826 0.000157669 0.000124361 10 1 0.000006968 -0.000084431 0.000269214 11 1 -0.000274234 -0.000040631 -0.000089102 12 1 0.000401790 -0.000122049 -0.000094101 13 1 0.000059456 -0.000314043 0.000113159 14 1 -0.000263854 0.000148638 -0.000078620 15 1 -0.000043643 0.000306301 0.000128091 16 1 0.000269750 -0.000145651 -0.000079284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512366 RMS 0.000396187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000831531 RMS 0.000171390 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05791 0.00694 0.01890 0.02074 0.02281 Eigenvalues --- 0.03167 0.04283 0.04714 0.05860 0.06005 Eigenvalues --- 0.06072 0.06600 0.06905 0.07387 0.07644 Eigenvalues --- 0.07864 0.07945 0.08019 0.08263 0.09016 Eigenvalues --- 0.09458 0.10103 0.11623 0.14792 0.15104 Eigenvalues --- 0.16801 0.17576 0.22722 0.35902 0.35980 Eigenvalues --- 0.35983 0.35984 0.36022 0.36031 0.36045 Eigenvalues --- 0.36102 0.36401 0.37195 0.39498 0.40006 Eigenvalues --- 0.44811 0.450591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 R13 1 0.63062 -0.45231 0.18630 0.18347 -0.13897 R1 D5 D39 D35 D18 1 -0.13027 0.12996 0.12861 0.12075 0.11914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07212 -0.13027 0.00040 -0.05791 2 R2 -0.63219 0.63062 0.00059 0.00694 3 R3 0.00119 -0.01033 -0.00005 0.01890 4 R4 0.00190 -0.00518 -0.00022 0.02074 5 R5 -0.09566 0.09458 -0.00015 0.02281 6 R6 -0.00024 -0.00331 -0.00008 0.03167 7 R7 0.37098 -0.45231 -0.00012 0.04283 8 R8 -0.00364 0.00458 0.00007 0.04714 9 R9 -0.00405 0.00115 -0.00002 0.05860 10 R10 -0.08466 0.09884 -0.00005 0.06005 11 R11 -0.00364 0.00518 -0.00042 0.06072 12 R12 -0.00406 0.00085 0.00033 0.06600 13 R13 0.08338 -0.13897 -0.00002 0.06905 14 R14 -0.00023 -0.00399 -0.00004 0.07387 15 R15 0.00099 -0.00905 -0.00017 0.07644 16 R16 0.00210 -0.00594 0.00010 0.07864 17 A1 0.14587 -0.09394 0.00002 0.07945 18 A2 0.01679 0.06263 0.00004 0.08019 19 A3 -0.07197 0.03243 -0.00004 0.08263 20 A4 -0.07486 -0.11857 0.00003 0.09016 21 A5 0.04845 -0.01612 -0.00013 0.09458 22 A6 -0.01442 0.03336 0.00005 0.10103 23 A7 -0.00677 0.00996 0.00004 0.11623 24 A8 0.01674 0.00950 0.00001 0.14792 25 A9 -0.02353 -0.00248 0.00010 0.15104 26 A10 -0.04269 0.08417 0.00008 0.16801 27 A11 -0.01509 -0.03108 0.00010 0.17576 28 A12 0.06533 -0.04163 -0.00014 0.22722 29 A13 -0.04930 0.06428 -0.00002 0.35902 30 A14 -0.01856 0.00954 0.00001 0.35980 31 A15 0.01023 -0.01595 0.00002 0.35983 32 A16 -0.00272 0.08178 -0.00006 0.35984 33 A17 -0.07362 0.07601 0.00001 0.36022 34 A18 -0.02301 0.00550 0.00004 0.36031 35 A19 -0.01994 -0.03667 0.00003 0.36045 36 A20 0.05868 -0.03900 -0.00008 0.36102 37 A21 0.01426 -0.01568 0.00001 0.36401 38 A22 0.01191 0.00871 -0.00016 0.37195 39 A23 -0.02628 0.00292 -0.00103 0.39498 40 A24 0.00250 0.00660 0.00019 0.40006 41 A25 0.10814 -0.09523 -0.00065 0.44811 42 A26 -0.00684 -0.11740 0.00013 0.45059 43 A27 -0.04574 -0.01893 0.000001000.00000 44 A28 -0.08262 0.07419 0.000001000.00000 45 A29 -0.00397 0.02842 0.000001000.00000 46 A30 0.05328 0.02743 0.000001000.00000 47 D1 -0.00460 0.06232 0.000001000.00000 48 D2 -0.05235 0.11583 0.000001000.00000 49 D3 0.00332 -0.11633 0.000001000.00000 50 D4 -0.04443 -0.06281 0.000001000.00000 51 D5 -0.12908 0.12996 0.000001000.00000 52 D6 -0.17682 0.18347 0.000001000.00000 53 D7 0.01023 -0.01207 0.000001000.00000 54 D8 0.07144 -0.02831 0.000001000.00000 55 D9 0.02755 -0.02237 0.000001000.00000 56 D10 -0.02182 -0.01579 0.000001000.00000 57 D11 0.03940 -0.03203 0.000001000.00000 58 D12 -0.00449 -0.02609 0.000001000.00000 59 D13 0.00220 -0.01636 0.000001000.00000 60 D14 0.06342 -0.03261 0.000001000.00000 61 D15 0.01953 -0.02667 0.000001000.00000 62 D16 -0.17402 0.06895 0.000001000.00000 63 D17 -0.08344 -0.04903 0.000001000.00000 64 D18 -0.19784 0.11914 0.000001000.00000 65 D19 -0.13412 0.01302 0.000001000.00000 66 D20 -0.04353 -0.10495 0.000001000.00000 67 D21 -0.15794 0.06322 0.000001000.00000 68 D22 0.10197 -0.00433 0.000001000.00000 69 D23 0.05759 0.00156 0.000001000.00000 70 D24 0.04790 0.00658 0.000001000.00000 71 D25 0.05991 0.00439 0.000001000.00000 72 D26 0.01553 0.01029 0.000001000.00000 73 D27 0.00584 0.01530 0.000001000.00000 74 D28 0.05348 0.00690 0.000001000.00000 75 D29 0.00909 0.01279 0.000001000.00000 76 D30 -0.00059 0.01781 0.000001000.00000 77 D31 -0.18913 0.07594 0.000001000.00000 78 D32 -0.15222 0.01747 0.000001000.00000 79 D33 -0.09261 -0.05257 0.000001000.00000 80 D34 -0.05570 -0.11104 0.000001000.00000 81 D35 -0.19476 0.12075 0.000001000.00000 82 D36 -0.15785 0.06228 0.000001000.00000 83 D37 0.05138 0.05491 0.000001000.00000 84 D38 0.08121 -0.11889 0.000001000.00000 85 D39 0.03758 0.12861 0.000001000.00000 86 D40 0.00878 0.11260 0.000001000.00000 87 D41 0.03861 -0.06120 0.000001000.00000 88 D42 -0.00502 0.18630 0.000001000.00000 RFO step: Lambda0=2.794243119D-06 Lambda=-6.26751453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054754 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00006184 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62666 -0.00083 0.00000 -0.00077 -0.00077 2.62588 R2 3.82469 0.00016 0.00000 -0.00447 -0.00447 3.82022 R3 2.02985 -0.00001 0.00000 0.00041 0.00041 2.03026 R4 2.03359 -0.00007 0.00000 -0.00022 -0.00022 2.03337 R5 2.62434 0.00048 0.00000 0.00005 0.00005 2.62439 R6 2.03300 0.00002 0.00000 0.00027 0.00027 2.03327 R7 3.81435 -0.00006 0.00000 0.00067 0.00067 3.81502 R8 2.03000 0.00002 0.00000 -0.00005 -0.00005 2.02995 R9 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R10 2.62468 0.00030 0.00000 -0.00090 -0.00090 2.62378 R11 2.03001 0.00001 0.00000 -0.00013 -0.00013 2.02988 R12 2.03324 0.00000 0.00000 0.00009 0.00009 2.03333 R13 2.62617 -0.00070 0.00000 -0.00056 -0.00056 2.62560 R14 2.03308 0.00001 0.00000 0.00016 0.00016 2.03324 R15 2.02990 -0.00002 0.00000 0.00033 0.00033 2.03024 R16 2.03352 -0.00006 0.00000 0.00001 0.00001 2.03354 A1 1.78086 0.00006 0.00000 -0.00179 -0.00182 1.77904 A2 2.07819 0.00006 0.00000 -0.00027 -0.00026 2.07793 A3 2.07291 -0.00003 0.00000 0.00049 0.00050 2.07341 A4 1.68172 -0.00018 0.00000 0.00044 0.00045 1.68217 A5 1.75313 0.00010 0.00000 0.00155 0.00157 1.75470 A6 1.98744 -0.00002 0.00000 -0.00030 -0.00030 1.98714 A7 2.10470 -0.00004 0.00000 0.00018 0.00016 2.10486 A8 2.06167 0.00010 0.00000 0.00066 0.00066 2.06233 A9 2.06369 -0.00010 0.00000 -0.00093 -0.00092 2.06277 A10 1.77386 -0.00005 0.00000 0.00327 0.00323 1.77709 A11 2.07386 -0.00008 0.00000 0.00239 0.00239 2.07624 A12 2.07926 0.00004 0.00000 -0.00384 -0.00383 2.07543 A13 1.68279 0.00023 0.00000 0.00098 0.00098 1.68377 A14 1.75843 -0.00012 0.00000 -0.00245 -0.00242 1.75601 A15 1.98579 0.00002 0.00000 0.00048 0.00047 1.98627 A16 1.77229 0.00005 0.00000 0.00441 0.00437 1.77665 A17 1.68472 0.00015 0.00000 -0.00014 -0.00013 1.68458 A18 1.75739 -0.00012 0.00000 -0.00152 -0.00149 1.75590 A19 2.07357 -0.00008 0.00000 0.00234 0.00234 2.07591 A20 2.07959 0.00001 0.00000 -0.00405 -0.00404 2.07555 A21 1.98619 0.00003 0.00000 0.00016 0.00016 1.98635 A22 2.10433 -0.00010 0.00000 0.00085 0.00082 2.10515 A23 2.06290 -0.00005 0.00000 -0.00064 -0.00063 2.06227 A24 2.06136 0.00013 0.00000 0.00082 0.00082 2.06218 A25 1.78048 0.00011 0.00000 -0.00127 -0.00131 1.77917 A26 1.68064 -0.00014 0.00000 0.00065 0.00066 1.68130 A27 1.75432 0.00002 0.00000 0.00139 0.00141 1.75573 A28 2.07796 0.00001 0.00000 0.00063 0.00063 2.07859 A29 2.07357 -0.00003 0.00000 -0.00042 -0.00041 2.07316 A30 1.98714 0.00001 0.00000 -0.00059 -0.00059 1.98655 D1 -1.18393 0.00005 0.00000 -0.00545 -0.00544 -1.18936 D2 1.60733 -0.00007 0.00000 -0.00591 -0.00591 1.60142 D3 0.63752 -0.00011 0.00000 -0.00614 -0.00614 0.63138 D4 -2.85441 -0.00022 0.00000 -0.00660 -0.00661 -2.86102 D5 -3.08951 -0.00010 0.00000 -0.00637 -0.00635 -3.09587 D6 -0.29826 -0.00021 0.00000 -0.00683 -0.00683 -0.30508 D7 0.93622 0.00018 0.00000 0.01297 0.01297 0.94918 D8 -1.18502 0.00018 0.00000 0.01243 0.01243 -1.17259 D9 3.07812 0.00020 0.00000 0.01258 0.01258 3.09069 D10 -1.18570 0.00016 0.00000 0.01358 0.01358 -1.17212 D11 2.97625 0.00016 0.00000 0.01304 0.01304 2.98929 D12 0.95620 0.00018 0.00000 0.01319 0.01319 0.96939 D13 3.07710 0.00020 0.00000 0.01344 0.01344 3.09053 D14 0.95586 0.00020 0.00000 0.01291 0.01291 0.96877 D15 -1.06419 0.00022 0.00000 0.01305 0.01305 -1.05114 D16 1.20457 -0.00001 0.00000 -0.00779 -0.00780 1.19677 D17 -0.61225 -0.00022 0.00000 -0.01182 -0.01182 -0.62407 D18 3.11463 -0.00017 0.00000 -0.01019 -0.01020 3.10443 D19 -1.58629 0.00007 0.00000 -0.00763 -0.00764 -1.59392 D20 2.88008 -0.00014 0.00000 -0.01167 -0.01166 2.86842 D21 0.32377 -0.00010 0.00000 -0.01003 -0.01004 0.31374 D22 -0.98074 0.00010 0.00000 0.01563 0.01563 -0.96511 D23 1.13503 0.00008 0.00000 0.01919 0.01918 1.15421 D24 -3.12736 0.00012 0.00000 0.01898 0.01899 -3.10838 D25 1.13514 0.00007 0.00000 0.01928 0.01928 1.15442 D26 -3.03228 0.00005 0.00000 0.02284 0.02284 -3.00944 D27 -1.01149 0.00009 0.00000 0.02264 0.02264 -0.98885 D28 -3.12795 0.00012 0.00000 0.01951 0.01951 -3.10845 D29 -1.01219 0.00010 0.00000 0.02306 0.02307 -0.98912 D30 1.00860 0.00014 0.00000 0.02286 0.02287 1.03147 D31 1.20672 -0.00004 0.00000 -0.00968 -0.00969 1.19703 D32 -1.57940 -0.00001 0.00000 -0.01305 -0.01305 -1.59245 D33 -0.61132 -0.00022 0.00000 -0.01306 -0.01307 -0.62439 D34 2.88574 -0.00020 0.00000 -0.01643 -0.01643 2.86931 D35 3.11460 -0.00015 0.00000 -0.01027 -0.01029 3.10432 D36 0.32848 -0.00012 0.00000 -0.01364 -0.01365 0.31483 D37 -1.18670 0.00011 0.00000 -0.00323 -0.00321 -1.18992 D38 0.63313 0.00002 0.00000 -0.00302 -0.00302 0.63010 D39 -3.09376 0.00002 0.00000 -0.00391 -0.00389 -3.09765 D40 1.59972 0.00005 0.00000 -0.00015 -0.00014 1.59958 D41 -2.86363 -0.00004 0.00000 0.00006 0.00005 -2.86358 D42 -0.30733 -0.00005 0.00000 -0.00083 -0.00082 -0.30815 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.039020 0.001800 NO RMS Displacement 0.010545 0.001200 NO Predicted change in Energy=-3.013516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313271 0.307577 -1.329242 2 6 0 -1.846094 -0.101859 -0.112963 3 6 0 -1.288878 0.329148 1.083874 4 6 0 -1.753190 2.293817 1.072363 5 6 0 -1.213474 2.705901 -0.138698 6 6 0 -1.763767 2.278282 -1.340686 7 1 0 -0.249413 0.427762 -1.418861 8 1 0 -2.857117 -0.469752 -0.099530 9 1 0 -0.201842 3.072252 -0.145336 10 1 0 -2.828649 2.155967 -1.413514 11 1 0 -1.297263 2.582556 -2.261438 12 1 0 -1.793524 -0.009334 -2.238486 13 1 0 -0.224070 0.456717 1.145727 14 1 0 -1.744145 0.023362 2.009616 15 1 0 -2.817050 2.168180 1.151435 16 1 0 -1.284404 2.613454 1.986599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389558 0.000000 3 C 2.413336 1.388767 0.000000 4 C 3.147441 2.674489 2.018822 0.000000 5 C 2.679424 2.878261 2.673822 1.388444 0.000000 6 C 2.021573 2.679394 3.146925 2.413123 1.389408 7 H 1.074369 2.129614 2.711806 3.456834 2.785345 8 H 2.121295 1.075961 2.120862 3.198328 3.576012 9 H 3.206297 3.574856 3.196440 2.120244 1.075945 10 H 2.391656 2.784713 3.456170 2.712048 2.129876 11 H 2.458613 3.481845 4.033489 3.377199 2.127971 12 H 1.076011 2.128185 3.377471 4.033342 3.481101 13 H 2.708149 2.127738 1.074204 2.391344 2.772633 14 H 3.378521 2.128713 1.075998 2.456316 3.477482 15 H 3.446296 2.773903 2.392053 1.074168 2.127215 16 H 4.038899 3.478014 2.456214 1.075990 2.128489 6 7 8 9 10 6 C 0.000000 7 H 2.392447 0.000000 8 H 3.207425 3.057169 0.000000 9 H 2.121052 2.935551 4.427005 0.000000 10 H 1.074355 3.104703 2.936284 3.057445 0.000000 11 H 1.076101 2.539894 4.052601 2.432620 1.801693 12 H 2.457665 1.801975 2.432765 4.051037 2.537832 13 H 3.445434 2.564877 3.056459 2.916910 4.027530 14 H 4.038512 3.761944 2.435234 4.039585 4.176359 15 H 2.707803 4.028429 2.919795 3.055859 2.565004 16 H 3.378307 4.176795 4.041227 2.434663 3.762281 11 12 13 14 15 11 H 0.000000 12 H 2.639071 0.000000 13 H 4.156887 3.759426 0.000000 14 H 4.999108 4.248515 1.801313 0.000000 15 H 3.758878 4.157010 3.106877 2.547125 0.000000 16 H 4.248169 4.998956 2.546152 2.630678 1.801325 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 0.981582 -1.204989 -0.253256 2 6 0 1.412495 0.005303 0.276253 3 6 0 0.972172 1.208319 -0.259978 4 6 0 -0.978511 1.203520 0.260077 5 6 0 -1.412239 -0.001492 -0.276209 6 6 0 -0.975528 -1.209591 0.253162 7 1 0 0.830672 -1.286316 -1.313860 8 1 0 1.809098 0.009560 1.276443 9 1 0 -1.807283 0.001043 -1.277004 10 1 0 -0.823325 -1.290723 1.313582 11 1 0 -1.297861 -2.125385 -0.210967 12 1 0 1.307196 -2.119284 0.211331 13 1 0 0.814661 1.278503 -1.320251 14 1 0 1.295723 2.129176 0.192912 15 1 0 -0.822208 1.274272 1.320454 16 1 0 -1.306497 2.122738 -0.192933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893211 4.0341595 2.4705551 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7469416185 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) = -231.619309630 A.U. after 11 cycles Convg = 0.2995D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313428 -0.000154826 0.000225635 2 6 0.000139648 -0.000237082 -0.000860806 3 6 0.000030550 0.000068479 0.000563630 4 6 -0.000176971 -0.000154038 0.000746504 5 6 0.000034559 0.000276420 -0.000960095 6 6 0.000303666 0.000190317 -0.000000699 7 1 -0.000147864 0.000061183 0.000228476 8 1 0.000003421 0.000266348 0.000015487 9 1 -0.000008833 -0.000163261 -0.000032070 10 1 0.000124091 0.000029298 0.000307602 11 1 -0.000243904 -0.000095281 -0.000132953 12 1 0.000276293 -0.000025497 -0.000176736 13 1 0.000017783 -0.000015851 -0.000082278 14 1 0.000060803 0.000051161 0.000097234 15 1 -0.000045726 -0.000036999 -0.000041940 16 1 -0.000054087 -0.000060371 0.000103009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960095 RMS 0.000273132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827715 RMS 0.000135984 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05718 0.00557 0.01250 0.02019 0.02308 Eigenvalues --- 0.03158 0.04279 0.04791 0.05827 0.05874 Eigenvalues --- 0.06000 0.06622 0.06894 0.07375 0.07602 Eigenvalues --- 0.07873 0.07961 0.08009 0.08258 0.09072 Eigenvalues --- 0.09503 0.10105 0.11623 0.14799 0.15109 Eigenvalues --- 0.16799 0.17573 0.22710 0.35900 0.35980 Eigenvalues --- 0.35982 0.35984 0.36022 0.36029 0.36045 Eigenvalues --- 0.36100 0.36401 0.37187 0.39022 0.39991 Eigenvalues --- 0.44676 0.450541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 D3 1 0.63922 -0.44114 0.18248 0.16883 -0.14124 R13 D38 R1 A4 D39 1 -0.13846 -0.13792 -0.13032 -0.12512 0.12331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07272 -0.13032 0.00019 -0.05718 2 R2 -0.62952 0.63922 0.00021 0.00557 3 R3 0.00126 -0.01110 -0.00032 0.01250 4 R4 0.00187 -0.00521 0.00003 0.02019 5 R5 -0.09526 0.09541 0.00004 0.02308 6 R6 -0.00020 -0.00388 0.00001 0.03158 7 R7 0.37041 -0.44114 -0.00003 0.04279 8 R8 -0.00361 0.00446 0.00010 0.04791 9 R9 -0.00401 0.00114 -0.00010 0.05827 10 R10 -0.08408 0.10193 -0.00001 0.05874 11 R11 -0.00362 0.00531 0.00000 0.06000 12 R12 -0.00402 0.00087 -0.00010 0.06622 13 R13 0.08399 -0.13846 0.00003 0.06894 14 R14 -0.00021 -0.00432 0.00004 0.07375 15 R15 0.00104 -0.00975 -0.00002 0.07602 16 R16 0.00211 -0.00618 -0.00004 0.07873 17 A1 0.14430 -0.09894 0.00003 0.07961 18 A2 0.01732 0.06102 0.00002 0.08009 19 A3 -0.07221 0.03815 0.00004 0.08258 20 A4 -0.07472 -0.12512 -0.00002 0.09072 21 A5 0.04932 -0.01576 0.00001 0.09503 22 A6 -0.01434 0.03545 0.00023 0.10105 23 A7 -0.00545 0.00969 0.00011 0.11623 24 A8 0.01652 0.00981 -0.00010 0.14799 25 A9 -0.02440 -0.00304 -0.00014 0.15109 26 A10 -0.04345 0.08032 -0.00014 0.16799 27 A11 -0.01477 -0.03245 -0.00017 0.17573 28 A12 0.06516 -0.03915 0.00000 0.22710 29 A13 -0.04845 0.06583 -0.00018 0.35900 30 A14 -0.01817 0.00695 0.00003 0.35980 31 A15 0.01014 -0.01460 -0.00007 0.35982 32 A16 -0.00333 0.07980 0.00003 0.35984 33 A17 -0.07297 0.07560 0.00009 0.36022 34 A18 -0.02244 0.00393 0.00011 0.36029 35 A19 -0.01965 -0.03794 -0.00010 0.36045 36 A20 0.05857 -0.03654 0.00003 0.36100 37 A21 0.01414 -0.01519 -0.00001 0.36401 38 A22 0.01355 0.00894 -0.00011 0.37187 39 A23 -0.02696 0.00329 -0.00085 0.39022 40 A24 0.00204 0.00624 0.00045 0.39991 41 A25 0.10608 -0.10083 -0.00002 0.44676 42 A26 -0.00622 -0.12157 0.00049 0.45054 43 A27 -0.04539 -0.02149 0.000001000.00000 44 A28 -0.08287 0.07223 0.000001000.00000 45 A29 -0.00369 0.03413 0.000001000.00000 46 A30 0.05383 0.03075 0.000001000.00000 47 D1 -0.00660 0.04892 0.000001000.00000 48 D2 -0.05375 0.10066 0.000001000.00000 49 D3 0.00054 -0.14124 0.000001000.00000 50 D4 -0.04660 -0.08950 0.000001000.00000 51 D5 -0.13113 0.11709 0.000001000.00000 52 D6 -0.17828 0.16883 0.000001000.00000 53 D7 0.01230 -0.00249 0.000001000.00000 54 D8 0.07407 -0.01399 0.000001000.00000 55 D9 0.02942 -0.00961 0.000001000.00000 56 D10 -0.01997 -0.00143 0.000001000.00000 57 D11 0.04181 -0.01293 0.000001000.00000 58 D12 -0.00284 -0.00855 0.000001000.00000 59 D13 0.00386 -0.00231 0.000001000.00000 60 D14 0.06563 -0.01381 0.000001000.00000 61 D15 0.02098 -0.00944 0.000001000.00000 62 D16 -0.17382 0.07531 0.000001000.00000 63 D17 -0.08339 -0.04209 0.000001000.00000 64 D18 -0.19747 0.12039 0.000001000.00000 65 D19 -0.13469 0.02104 0.000001000.00000 66 D20 -0.04426 -0.09636 0.000001000.00000 67 D21 -0.15833 0.06612 0.000001000.00000 68 D22 0.10449 0.00064 0.000001000.00000 69 D23 0.05994 0.00529 0.000001000.00000 70 D24 0.05057 0.01023 0.000001000.00000 71 D25 0.06233 0.00810 0.000001000.00000 72 D26 0.01778 0.01274 0.000001000.00000 73 D27 0.00841 0.01768 0.000001000.00000 74 D28 0.05621 0.01171 0.000001000.00000 75 D29 0.01166 0.01636 0.000001000.00000 76 D30 0.00230 0.02130 0.000001000.00000 77 D31 -0.18925 0.07969 0.000001000.00000 78 D32 -0.15344 0.01993 0.000001000.00000 79 D33 -0.09279 -0.04709 0.000001000.00000 80 D34 -0.05697 -0.10684 0.000001000.00000 81 D35 -0.19444 0.12185 0.000001000.00000 82 D36 -0.15863 0.06210 0.000001000.00000 83 D37 0.05027 0.04526 0.000001000.00000 84 D38 0.07962 -0.13792 0.000001000.00000 85 D39 0.03733 0.12331 0.000001000.00000 86 D40 0.00876 0.10443 0.000001000.00000 87 D41 0.03810 -0.07875 0.000001000.00000 88 D42 -0.00418 0.18248 0.000001000.00000 RFO step: Lambda0=6.502855995D-07 Lambda=-2.10736762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527959 RMS(Int)= 0.00001441 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62588 -0.00031 0.00000 -0.00037 -0.00037 2.62552 R2 3.82022 0.00003 0.00000 0.00110 0.00110 3.82132 R3 2.03026 -0.00016 0.00000 -0.00032 -0.00032 2.02994 R4 2.03337 0.00003 0.00000 -0.00001 -0.00001 2.03336 R5 2.62439 0.00052 0.00000 0.00071 0.00071 2.62510 R6 2.03327 -0.00009 0.00000 -0.00024 -0.00024 2.03303 R7 3.81502 -0.00003 0.00000 0.00320 0.00320 3.81822 R8 2.02995 0.00001 0.00000 -0.00001 -0.00001 2.02994 R9 2.03334 0.00004 0.00000 0.00004 0.00004 2.03339 R10 2.62378 0.00083 0.00000 0.00158 0.00158 2.62535 R11 2.02988 0.00005 0.00000 0.00009 0.00009 2.02998 R12 2.03333 0.00005 0.00000 0.00006 0.00006 2.03339 R13 2.62560 -0.00024 0.00000 -0.00023 -0.00023 2.62538 R14 2.03324 -0.00006 0.00000 -0.00017 -0.00017 2.03307 R15 2.03024 -0.00015 0.00000 -0.00029 -0.00029 2.02995 R16 2.03354 -0.00002 0.00000 -0.00010 -0.00010 2.03343 A1 1.77904 0.00005 0.00000 -0.00204 -0.00205 1.77699 A2 2.07793 -0.00005 0.00000 -0.00222 -0.00222 2.07571 A3 2.07341 0.00006 0.00000 0.00315 0.00315 2.07656 A4 1.68217 -0.00005 0.00000 0.00004 0.00004 1.68221 A5 1.75470 0.00001 0.00000 0.00028 0.00029 1.75498 A6 1.98714 -0.00002 0.00000 0.00000 0.00000 1.98714 A7 2.10486 0.00014 0.00000 -0.00032 -0.00032 2.10453 A8 2.06233 -0.00006 0.00000 -0.00007 -0.00007 2.06226 A9 2.06277 -0.00009 0.00000 -0.00013 -0.00013 2.06264 A10 1.77709 -0.00008 0.00000 0.00019 0.00018 1.77727 A11 2.07624 -0.00011 0.00000 -0.00057 -0.00057 2.07568 A12 2.07543 0.00015 0.00000 0.00110 0.00110 2.07653 A13 1.68377 0.00010 0.00000 -0.00095 -0.00095 1.68282 A14 1.75601 -0.00006 0.00000 -0.00078 -0.00078 1.75523 A15 1.98627 -0.00002 0.00000 0.00029 0.00029 1.98655 A16 1.77665 -0.00009 0.00000 0.00057 0.00057 1.77722 A17 1.68458 0.00006 0.00000 -0.00172 -0.00172 1.68286 A18 1.75590 -0.00006 0.00000 -0.00060 -0.00060 1.75530 A19 2.07591 -0.00007 0.00000 -0.00013 -0.00013 2.07579 A20 2.07555 0.00014 0.00000 0.00098 0.00099 2.07654 A21 1.98635 -0.00002 0.00000 0.00006 0.00006 1.98641 A22 2.10515 0.00003 0.00000 -0.00035 -0.00036 2.10479 A23 2.06227 0.00000 0.00000 0.00049 0.00049 2.06275 A24 2.06218 -0.00004 0.00000 -0.00025 -0.00025 2.06193 A25 1.77917 0.00002 0.00000 -0.00219 -0.00220 1.77697 A26 1.68130 0.00001 0.00000 0.00052 0.00051 1.68181 A27 1.75573 -0.00003 0.00000 -0.00019 -0.00018 1.75554 A28 2.07859 -0.00012 0.00000 -0.00249 -0.00248 2.07611 A29 2.07316 0.00011 0.00000 0.00320 0.00320 2.07636 A30 1.98655 0.00001 0.00000 0.00031 0.00031 1.98686 D1 -1.18936 0.00002 0.00000 -0.00545 -0.00545 -1.19481 D2 1.60142 -0.00004 0.00000 -0.00713 -0.00713 1.59430 D3 0.63138 -0.00003 0.00000 -0.00748 -0.00747 0.62391 D4 -2.86102 -0.00008 0.00000 -0.00915 -0.00916 -2.87017 D5 -3.09587 -0.00005 0.00000 -0.00576 -0.00575 -3.10162 D6 -0.30508 -0.00011 0.00000 -0.00744 -0.00744 -0.31252 D7 0.94918 0.00000 0.00000 0.00816 0.00816 0.95735 D8 -1.17259 0.00012 0.00000 0.01119 0.01119 -1.16139 D9 3.09069 0.00011 0.00000 0.01078 0.01078 3.10147 D10 -1.17212 0.00005 0.00000 0.01102 0.01102 -1.16110 D11 2.98929 0.00017 0.00000 0.01405 0.01405 3.00334 D12 0.96939 0.00017 0.00000 0.01363 0.01363 0.98302 D13 3.09053 0.00009 0.00000 0.01095 0.01095 3.10148 D14 0.96877 0.00020 0.00000 0.01398 0.01398 0.98275 D15 -1.05114 0.00020 0.00000 0.01356 0.01356 -1.03758 D16 1.19677 0.00005 0.00000 -0.00093 -0.00093 1.19584 D17 -0.62407 0.00002 0.00000 0.00029 0.00029 -0.62378 D18 3.10443 -0.00002 0.00000 -0.00130 -0.00130 3.10313 D19 -1.59392 0.00010 0.00000 0.00074 0.00074 -1.59319 D20 2.86842 0.00007 0.00000 0.00196 0.00196 2.87038 D21 0.31374 0.00003 0.00000 0.00037 0.00037 0.31410 D22 -0.96511 0.00015 0.00000 0.00597 0.00597 -0.95914 D23 1.15421 0.00007 0.00000 0.00545 0.00545 1.15966 D24 -3.10838 0.00005 0.00000 0.00492 0.00492 -3.10345 D25 1.15442 0.00004 0.00000 0.00512 0.00512 1.15954 D26 -3.00944 -0.00003 0.00000 0.00460 0.00460 -3.00485 D27 -0.98885 -0.00006 0.00000 0.00408 0.00408 -0.98477 D28 -3.10845 0.00004 0.00000 0.00500 0.00500 -3.10344 D29 -0.98912 -0.00004 0.00000 0.00448 0.00448 -0.98465 D30 1.03147 -0.00006 0.00000 0.00395 0.00396 1.03543 D31 1.19703 0.00004 0.00000 -0.00148 -0.00148 1.19555 D32 -1.59245 0.00009 0.00000 -0.00107 -0.00107 -1.59352 D33 -0.62439 0.00004 0.00000 0.00027 0.00027 -0.62412 D34 2.86931 0.00010 0.00000 0.00068 0.00068 2.87000 D35 3.10432 -0.00003 0.00000 -0.00143 -0.00143 3.10289 D36 0.31483 0.00002 0.00000 -0.00101 -0.00101 0.31382 D37 -1.18992 0.00004 0.00000 -0.00461 -0.00461 -1.19453 D38 0.63010 0.00002 0.00000 -0.00626 -0.00626 0.62384 D39 -3.09765 0.00002 0.00000 -0.00428 -0.00427 -3.10192 D40 1.59958 -0.00001 0.00000 -0.00488 -0.00488 1.59470 D41 -2.86358 -0.00003 0.00000 -0.00653 -0.00653 -2.87011 D42 -0.30815 -0.00002 0.00000 -0.00454 -0.00454 -0.31270 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.020684 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy=-1.022501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309722 0.308095 -1.328892 2 6 0 -1.846856 -0.101455 -0.114773 3 6 0 -1.291694 0.327380 1.084234 4 6 0 -1.750337 2.295120 1.072734 5 6 0 -1.212835 2.705691 -0.140780 6 6 0 -1.767225 2.277782 -1.340642 7 1 0 -0.245871 0.432097 -1.411035 8 1 0 -2.859124 -0.465627 -0.104462 9 1 0 -0.200649 3.070156 -0.150928 10 1 0 -2.832065 2.152241 -1.405962 11 1 0 -1.307669 2.581944 -2.264855 12 1 0 -1.782579 -0.009501 -2.241761 13 1 0 -0.226755 0.452665 1.148331 14 1 0 -1.749955 0.023348 2.009103 15 1 0 -2.814221 2.170980 1.154488 16 1 0 -1.278594 2.613114 1.986061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389363 0.000000 3 C 2.413270 1.389144 0.000000 4 C 3.148050 2.676389 2.020516 0.000000 5 C 2.677585 2.877973 2.676423 1.389278 0.000000 6 C 2.022156 2.677661 3.148051 2.413497 1.389289 7 H 1.074198 2.127939 2.707596 3.450127 2.778092 8 H 2.120972 1.075832 2.121013 3.199519 3.573352 9 H 3.201035 3.573573 3.199816 2.121217 1.075853 10 H 2.392560 2.777941 3.450208 2.708225 2.128121 11 H 2.458947 3.480547 4.037290 3.379012 2.129789 12 H 1.076007 2.129945 3.378860 4.037102 3.480085 13 H 2.707462 2.127723 1.074197 2.391999 2.776740 14 H 3.378920 2.129745 1.076021 2.457180 3.479290 15 H 3.449788 2.776830 2.392046 1.074217 2.127927 16 H 4.037697 3.479268 2.457243 1.076024 2.129870 6 7 8 9 10 6 C 0.000000 7 H 2.392912 0.000000 8 H 3.201043 3.056490 0.000000 9 H 2.120717 2.923913 4.423959 0.000000 10 H 1.074203 3.106014 2.923674 3.056474 0.000000 11 H 1.076046 2.545244 4.044996 2.435679 1.801700 12 H 2.458437 1.801828 2.436195 4.044548 2.544231 13 H 3.449506 2.559519 3.056488 2.922331 4.024999 14 H 4.037768 3.758548 2.436496 4.043405 4.167232 15 H 2.708004 4.025176 2.922100 3.056695 2.560581 16 H 3.379077 4.166967 4.043143 2.436714 3.759188 11 12 13 14 15 11 H 0.000000 12 H 2.634703 0.000000 13 H 4.165578 3.758578 0.000000 14 H 5.000875 4.251116 1.801493 0.000000 15 H 3.759055 4.165728 3.106063 2.544671 0.000000 16 H 4.251130 5.000658 2.544739 2.632413 1.801428 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 0.977207 -1.207414 -0.256434 2 6 0 1.412002 -0.000651 0.277425 3 6 0 0.977881 1.205856 -0.256990 4 6 0 -0.976187 1.207319 0.256921 5 6 0 -1.412008 0.001173 -0.277274 6 6 0 -0.978841 -1.206177 0.256390 7 1 0 0.822597 -1.280814 -1.316911 8 1 0 1.804616 -0.000692 1.279059 9 1 0 -1.804911 0.001379 -1.278816 10 1 0 -0.823915 -1.280250 1.316778 11 1 0 -1.303651 -2.124485 -0.200866 12 1 0 1.300245 -2.126284 0.200857 13 1 0 0.823198 1.278705 -1.317493 14 1 0 1.302529 2.124832 0.198980 15 1 0 -0.821442 1.280330 1.317423 16 1 0 -1.299588 2.126642 -0.199243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879248 4.0333161 2.4704423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7269991857 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) = -231.619321047 A.U. after 11 cycles Convg = 0.2919D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154319 -0.000028080 0.000336144 2 6 0.000093823 -0.000228206 -0.000465625 3 6 -0.000032134 0.000260742 0.000123167 4 6 0.000065193 -0.000232760 0.000022810 5 6 -0.000112628 0.000232604 -0.000324103 6 6 0.000116542 0.000022688 0.000264358 7 1 0.000002152 -0.000024498 0.000030082 8 1 -0.000036168 0.000041975 0.000022492 9 1 0.000025160 -0.000048340 0.000058688 10 1 -0.000003875 0.000046174 0.000069305 11 1 -0.000058961 -0.000047527 0.000011108 12 1 0.000069740 0.000004162 -0.000005993 13 1 0.000029950 -0.000058449 -0.000054051 14 1 0.000040329 0.000000880 -0.000000997 15 1 -0.000016018 0.000053406 -0.000077917 16 1 -0.000028786 0.000005229 -0.000009469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465625 RMS 0.000134044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354366 RMS 0.000062020 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05710 0.00482 0.01118 0.02021 0.02343 Eigenvalues --- 0.03164 0.04278 0.04824 0.05805 0.05870 Eigenvalues --- 0.06002 0.06622 0.06904 0.07366 0.07598 Eigenvalues --- 0.07882 0.07967 0.08003 0.08259 0.09080 Eigenvalues --- 0.09531 0.10097 0.11613 0.14800 0.15129 Eigenvalues --- 0.16796 0.17577 0.22710 0.35898 0.35980 Eigenvalues --- 0.35981 0.35985 0.36022 0.36029 0.36045 Eigenvalues --- 0.36101 0.36401 0.37184 0.38963 0.40002 Eigenvalues --- 0.44692 0.450851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 D3 1 0.64470 -0.43321 0.17731 0.15946 -0.15287 D38 R13 R1 A4 A26 1 -0.14735 -0.13934 -0.13154 -0.12752 -0.12331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07294 -0.13154 0.00015 -0.05710 2 R2 -0.62872 0.64470 0.00004 0.00482 3 R3 0.00122 -0.01025 -0.00010 0.01118 4 R4 0.00187 -0.00584 0.00000 0.02021 5 R5 -0.09496 0.09431 0.00005 0.02343 6 R6 -0.00023 -0.00334 0.00000 0.03164 7 R7 0.37028 -0.43321 0.00000 0.04278 8 R8 -0.00361 0.00449 0.00014 0.04824 9 R9 -0.00400 0.00066 -0.00008 0.05805 10 R10 -0.08355 0.09866 -0.00003 0.05870 11 R11 -0.00360 0.00508 -0.00001 0.06002 12 R12 -0.00400 0.00040 0.00003 0.06622 13 R13 0.08427 -0.13934 0.00001 0.06904 14 R14 -0.00023 -0.00394 0.00000 0.07366 15 R15 0.00101 -0.00900 0.00001 0.07598 16 R16 0.00209 -0.00660 0.00009 0.07882 17 A1 0.14371 -0.10158 0.00000 0.07967 18 A2 0.01726 0.06021 0.00004 0.08003 19 A3 -0.07181 0.04030 -0.00005 0.08259 20 A4 -0.07437 -0.12752 0.00004 0.09080 21 A5 0.04909 -0.01566 0.00012 0.09531 22 A6 -0.01431 0.03637 -0.00005 0.10097 23 A7 -0.00488 0.00599 0.00002 0.11613 24 A8 0.01630 0.01205 0.00005 0.14800 25 A9 -0.02479 -0.00253 0.00010 0.15129 26 A10 -0.04370 0.08032 0.00005 0.16796 27 A11 -0.01486 -0.03295 0.00008 0.17577 28 A12 0.06522 -0.03855 -0.00007 0.22710 29 A13 -0.04860 0.06530 -0.00002 0.35898 30 A14 -0.01790 0.00553 0.00001 0.35980 31 A15 0.01007 -0.01337 -0.00003 0.35981 32 A16 -0.00370 0.08069 -0.00004 0.35985 33 A17 -0.07304 0.07463 0.00000 0.36022 34 A18 -0.02223 0.00345 0.00002 0.36029 35 A19 -0.01964 -0.03896 0.00002 0.36045 36 A20 0.05865 -0.03625 -0.00004 0.36101 37 A21 0.01399 -0.01389 0.00001 0.36401 38 A22 0.01427 0.00585 -0.00008 0.37184 39 A23 -0.02728 0.00316 -0.00033 0.38963 40 A24 0.00170 0.00898 -0.00004 0.40002 41 A25 0.10523 -0.10300 -0.00029 0.44692 42 A26 -0.00580 -0.12331 -0.00012 0.45085 43 A27 -0.04559 -0.02275 0.000001000.00000 44 A28 -0.08316 0.07132 0.000001000.00000 45 A29 -0.00309 0.03601 0.000001000.00000 46 A30 0.05399 0.03212 0.000001000.00000 47 D1 -0.00760 0.04160 0.000001000.00000 48 D2 -0.05479 0.09014 0.000001000.00000 49 D3 -0.00091 -0.15287 0.000001000.00000 50 D4 -0.04811 -0.10433 0.000001000.00000 51 D5 -0.13230 0.11093 0.000001000.00000 52 D6 -0.17949 0.15946 0.000001000.00000 53 D7 0.01341 0.00869 0.000001000.00000 54 D8 0.07569 -0.00126 0.000001000.00000 55 D9 0.03083 0.00244 0.000001000.00000 56 D10 -0.01865 0.01146 0.000001000.00000 57 D11 0.04363 0.00150 0.000001000.00000 58 D12 -0.00123 0.00520 0.000001000.00000 59 D13 0.00511 0.01027 0.000001000.00000 60 D14 0.06739 0.00032 0.000001000.00000 61 D15 0.02253 0.00402 0.000001000.00000 62 D16 -0.17382 0.07608 0.000001000.00000 63 D17 -0.08310 -0.04041 0.000001000.00000 64 D18 -0.19732 0.11979 0.000001000.00000 65 D19 -0.13471 0.02466 0.000001000.00000 66 D20 -0.04400 -0.09183 0.000001000.00000 67 D21 -0.15822 0.06837 0.000001000.00000 68 D22 0.10509 0.00394 0.000001000.00000 69 D23 0.06048 0.00725 0.000001000.00000 70 D24 0.05115 0.01306 0.000001000.00000 71 D25 0.06282 0.01056 0.000001000.00000 72 D26 0.01821 0.01387 0.000001000.00000 73 D27 0.00888 0.01968 0.000001000.00000 74 D28 0.05673 0.01492 0.000001000.00000 75 D29 0.01213 0.01823 0.000001000.00000 76 D30 0.00280 0.02404 0.000001000.00000 77 D31 -0.18917 0.07949 0.000001000.00000 78 D32 -0.15351 0.02076 0.000001000.00000 79 D33 -0.09243 -0.04626 0.000001000.00000 80 D34 -0.05677 -0.10499 0.000001000.00000 81 D35 -0.19428 0.12188 0.000001000.00000 82 D36 -0.15862 0.06315 0.000001000.00000 83 D37 0.04943 0.03910 0.000001000.00000 84 D38 0.07853 -0.14735 0.000001000.00000 85 D39 0.03674 0.11975 0.000001000.00000 86 D40 0.00809 0.09666 0.000001000.00000 87 D41 0.03718 -0.08980 0.000001000.00000 88 D42 -0.00461 0.17731 0.000001000.00000 RFO step: Lambda0=3.733100348D-07 Lambda=-2.89614446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150325 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00035 0.00000 -0.00043 -0.00043 2.62508 R2 3.82132 0.00007 0.00000 -0.00115 -0.00115 3.82017 R3 2.02994 0.00000 0.00000 0.00006 0.00006 2.03000 R4 2.03336 -0.00003 0.00000 -0.00010 -0.00010 2.03326 R5 2.62510 0.00011 0.00000 -0.00009 -0.00009 2.62501 R6 2.03303 0.00002 0.00000 0.00009 0.00009 2.03312 R7 3.81822 -0.00004 0.00000 0.00136 0.00136 3.81959 R8 2.02994 0.00002 0.00000 0.00004 0.00004 2.02998 R9 2.03339 -0.00002 0.00000 -0.00009 -0.00009 2.03330 R10 2.62535 -0.00003 0.00000 -0.00050 -0.00050 2.62485 R11 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02996 R12 2.03339 -0.00002 0.00000 -0.00009 -0.00009 2.03330 R13 2.62538 -0.00028 0.00000 -0.00032 -0.00032 2.62506 R14 2.03307 0.00001 0.00000 0.00004 0.00004 2.03311 R15 2.02995 -0.00001 0.00000 0.00004 0.00004 2.02999 R16 2.03343 -0.00005 0.00000 -0.00015 -0.00015 2.03328 A1 1.77699 0.00003 0.00000 0.00012 0.00012 1.77711 A2 2.07571 0.00003 0.00000 -0.00076 -0.00076 2.07495 A3 2.07656 -0.00004 0.00000 0.00055 0.00055 2.07711 A4 1.68221 -0.00002 0.00000 0.00055 0.00055 1.68275 A5 1.75498 0.00002 0.00000 0.00003 0.00003 1.75501 A6 1.98714 -0.00001 0.00000 -0.00019 -0.00019 1.98695 A7 2.10453 -0.00006 0.00000 -0.00135 -0.00135 2.10318 A8 2.06226 0.00004 0.00000 0.00060 0.00060 2.06287 A9 2.06264 -0.00001 0.00000 0.00034 0.00034 2.06298 A10 1.77727 0.00001 0.00000 0.00039 0.00039 1.77766 A11 2.07568 -0.00002 0.00000 -0.00061 -0.00061 2.07507 A12 2.07653 -0.00001 0.00000 0.00033 0.00033 2.07687 A13 1.68282 0.00004 0.00000 -0.00003 -0.00003 1.68279 A14 1.75523 0.00000 0.00000 -0.00005 -0.00005 1.75518 A15 1.98655 0.00000 0.00000 0.00008 0.00008 1.98663 A16 1.77722 0.00003 0.00000 0.00046 0.00046 1.77767 A17 1.68286 0.00004 0.00000 -0.00005 -0.00005 1.68282 A18 1.75530 -0.00001 0.00000 0.00003 0.00003 1.75533 A19 2.07579 -0.00003 0.00000 -0.00075 -0.00075 2.07504 A20 2.07654 -0.00002 0.00000 0.00026 0.00026 2.07680 A21 1.98641 0.00002 0.00000 0.00023 0.00023 1.98663 A22 2.10479 -0.00009 0.00000 -0.00146 -0.00146 2.10333 A23 2.06275 -0.00003 0.00000 0.00010 0.00010 2.06285 A24 2.06193 0.00010 0.00000 0.00100 0.00100 2.06293 A25 1.77697 0.00006 0.00000 0.00026 0.00026 1.77722 A26 1.68181 0.00000 0.00000 0.00069 0.00069 1.68251 A27 1.75554 -0.00003 0.00000 -0.00029 -0.00028 1.75526 A28 2.07611 -0.00001 0.00000 -0.00095 -0.00095 2.07516 A29 2.07636 -0.00002 0.00000 0.00059 0.00059 2.07695 A30 1.98686 0.00001 0.00000 -0.00002 -0.00002 1.98684 D1 -1.19481 0.00006 0.00000 -0.00085 -0.00085 -1.19566 D2 1.59430 -0.00001 0.00000 -0.00207 -0.00207 1.59222 D3 0.62391 0.00007 0.00000 -0.00039 -0.00039 0.62351 D4 -2.87017 0.00000 0.00000 -0.00162 -0.00162 -2.87179 D5 -3.10162 0.00003 0.00000 -0.00119 -0.00119 -3.10281 D6 -0.31252 -0.00003 0.00000 -0.00241 -0.00241 -0.31493 D7 0.95735 0.00008 0.00000 0.00299 0.00299 0.96034 D8 -1.16139 0.00007 0.00000 0.00372 0.00372 -1.15768 D9 3.10147 0.00007 0.00000 0.00362 0.00362 3.10509 D10 -1.16110 0.00005 0.00000 0.00360 0.00360 -1.15751 D11 3.00334 0.00004 0.00000 0.00432 0.00432 3.00766 D12 0.98302 0.00003 0.00000 0.00422 0.00422 0.98724 D13 3.10148 0.00006 0.00000 0.00364 0.00364 3.10513 D14 0.98275 0.00005 0.00000 0.00436 0.00436 0.98711 D15 -1.03758 0.00004 0.00000 0.00427 0.00427 -1.03331 D16 1.19584 -0.00002 0.00000 -0.00084 -0.00084 1.19501 D17 -0.62378 -0.00006 0.00000 -0.00083 -0.00083 -0.62460 D18 3.10313 -0.00002 0.00000 -0.00050 -0.00050 3.10263 D19 -1.59319 0.00004 0.00000 0.00033 0.00033 -1.59285 D20 2.87038 -0.00001 0.00000 0.00034 0.00034 2.87072 D21 0.31410 0.00004 0.00000 0.00067 0.00067 0.31477 D22 -0.95914 -0.00003 0.00000 0.00040 0.00040 -0.95873 D23 1.15966 -0.00004 0.00000 -0.00028 -0.00028 1.15937 D24 -3.10345 -0.00002 0.00000 -0.00005 -0.00005 -3.10351 D25 1.15954 -0.00004 0.00000 -0.00014 -0.00014 1.15940 D26 -3.00485 -0.00005 0.00000 -0.00083 -0.00083 -3.00568 D27 -0.98477 -0.00003 0.00000 -0.00060 -0.00060 -0.98537 D28 -3.10344 -0.00002 0.00000 -0.00008 -0.00008 -3.10352 D29 -0.98465 -0.00004 0.00000 -0.00077 -0.00077 -0.98541 D30 1.03543 -0.00001 0.00000 -0.00054 -0.00054 1.03489 D31 1.19555 -0.00001 0.00000 -0.00078 -0.00078 1.19477 D32 -1.59352 0.00004 0.00000 0.00015 0.00015 -1.59337 D33 -0.62412 -0.00006 0.00000 -0.00074 -0.00074 -0.62487 D34 2.87000 -0.00001 0.00000 0.00019 0.00019 2.87019 D35 3.10289 0.00000 0.00000 -0.00034 -0.00034 3.10255 D36 0.31382 0.00004 0.00000 0.00059 0.00059 0.31441 D37 -1.19453 0.00004 0.00000 -0.00094 -0.00094 -1.19547 D38 0.62384 0.00008 0.00000 -0.00030 -0.00030 0.62355 D39 -3.10192 0.00005 0.00000 -0.00101 -0.00101 -3.10294 D40 1.59470 -0.00003 0.00000 -0.00206 -0.00206 1.59264 D41 -2.87011 0.00001 0.00000 -0.00141 -0.00141 -2.87152 D42 -0.31270 -0.00002 0.00000 -0.00212 -0.00212 -0.31482 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006065 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-1.261502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309013 0.308538 -1.328254 2 6 0 -1.847367 -0.102022 -0.115279 3 6 0 -1.292341 0.326865 1.083718 4 6 0 -1.749619 2.295663 1.072123 5 6 0 -1.212294 2.706228 -0.141167 6 6 0 -1.767982 2.277260 -1.339855 7 1 0 -0.245006 0.432881 -1.408213 8 1 0 -2.859986 -0.465376 -0.105574 9 1 0 -0.199840 3.070008 -0.151584 10 1 0 -2.832973 2.151573 -1.402753 11 1 0 -1.310579 2.581089 -2.265151 12 1 0 -1.779721 -0.008963 -2.242205 13 1 0 -0.227266 0.451362 1.147482 14 1 0 -1.750616 0.023350 2.008696 15 1 0 -2.813628 2.172291 1.153328 16 1 0 -1.277919 2.613284 1.985548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389134 0.000000 3 C 2.412099 1.389097 0.000000 4 C 3.147160 2.677381 2.021237 0.000000 5 C 2.677209 2.879280 2.677334 1.389013 0.000000 6 C 2.021548 2.677101 3.147058 2.412118 1.389120 7 H 1.074228 2.127289 2.705156 3.447591 2.776537 8 H 2.121181 1.075881 2.121219 3.200503 3.574246 9 H 3.200084 3.574554 3.200681 2.121058 1.075875 10 H 2.392653 2.776274 3.447556 2.705445 2.127402 11 H 2.458103 3.479824 4.036927 3.378109 2.129935 12 H 1.075955 2.130035 3.378177 4.036951 3.479741 13 H 2.705521 2.127328 1.074221 2.392631 2.777646 14 H 3.378103 2.129870 1.075975 2.457758 3.479876 15 H 3.449013 2.777682 2.392646 1.074211 2.127223 16 H 4.036596 3.480033 2.457889 1.075978 2.129757 6 7 8 9 10 6 C 0.000000 7 H 2.392877 0.000000 8 H 3.199684 3.056445 0.000000 9 H 2.121203 2.921574 4.424640 0.000000 10 H 1.074226 3.106688 2.920929 3.056523 0.000000 11 H 1.075966 2.546485 4.042943 2.437200 1.801638 12 H 2.457883 1.801699 2.437309 4.043116 2.545965 13 H 3.448848 2.555824 3.056431 2.923291 4.022950 14 H 4.036484 3.756308 2.437148 4.043989 4.163990 15 H 2.705615 4.023041 2.923058 3.056236 2.556238 16 H 3.378073 4.163974 4.043993 2.436839 3.756588 11 12 13 14 15 11 H 0.000000 12 H 2.632298 0.000000 13 H 4.165977 3.756593 0.000000 14 H 5.000143 4.251123 1.801521 0.000000 15 H 3.756630 4.166110 3.106589 2.545505 0.000000 16 H 4.250946 5.000188 2.545611 2.632820 1.801518 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 0.978286 -1.205422 -0.257254 2 6 0 1.412594 0.000722 0.277802 3 6 0 0.976813 1.206676 -0.256388 4 6 0 -0.978308 1.205503 0.256355 5 6 0 -1.412595 -0.000965 -0.277675 6 6 0 -0.976711 -1.206615 0.257177 7 1 0 0.823351 -1.276793 -1.317851 8 1 0 1.804483 0.000547 1.279772 9 1 0 -1.804909 -0.001500 -1.279471 10 1 0 -0.821431 -1.278111 1.317713 11 1 0 -1.299981 -2.126426 -0.197954 12 1 0 1.302394 -2.124956 0.197820 13 1 0 0.822726 1.279031 -1.317035 14 1 0 1.299792 2.126166 0.199622 15 1 0 -0.824334 1.278125 1.316990 16 1 0 -1.302567 2.124518 -0.199710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913877 4.0317272 2.4711454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7491544416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322127 A.U. after 10 cycles Convg = 0.4084D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038365 0.000071692 -0.000023902 2 6 -0.000010018 -0.000044801 -0.000099343 3 6 -0.000008614 0.000104162 0.000158065 4 6 -0.000033753 -0.000113737 0.000208151 5 6 0.000045025 0.000077128 -0.000137513 6 6 0.000047196 -0.000056819 -0.000057051 7 1 -0.000007309 -0.000024711 -0.000014831 8 1 0.000021149 0.000019370 0.000004855 9 1 -0.000010904 -0.000029824 -0.000015581 10 1 0.000004119 0.000036214 0.000005864 11 1 -0.000019126 -0.000015580 -0.000031539 12 1 0.000020494 -0.000001496 -0.000030352 13 1 0.000007091 -0.000006688 -0.000016876 14 1 0.000019075 0.000008540 0.000027356 15 1 -0.000014465 -0.000008427 -0.000008291 16 1 -0.000021594 -0.000015024 0.000030988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208151 RMS 0.000057541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242316 RMS 0.000037035 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05714 0.00407 0.01043 0.02023 0.02321 Eigenvalues --- 0.03167 0.04275 0.04695 0.05796 0.05871 Eigenvalues --- 0.06005 0.06723 0.06904 0.07365 0.07608 Eigenvalues --- 0.07927 0.07970 0.08003 0.08257 0.09075 Eigenvalues --- 0.09494 0.10105 0.11611 0.14810 0.15152 Eigenvalues --- 0.16829 0.17649 0.22724 0.35899 0.35980 Eigenvalues --- 0.35982 0.35989 0.36022 0.36029 0.36046 Eigenvalues --- 0.36103 0.36401 0.37181 0.38930 0.40049 Eigenvalues --- 0.44747 0.452861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 D3 1 0.65073 -0.42713 0.17456 0.15965 -0.15225 D38 R13 R1 A4 D35 1 -0.14843 -0.14087 -0.13298 -0.12701 0.12389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07292 -0.13298 0.00001 -0.05714 2 R2 -0.62855 0.65073 0.00000 0.00407 3 R3 0.00123 -0.01019 -0.00002 0.01043 4 R4 0.00186 -0.00628 0.00000 0.02023 5 R5 -0.09493 0.09287 0.00002 0.02321 6 R6 -0.00022 -0.00294 0.00000 0.03167 7 R7 0.37037 -0.42713 -0.00001 0.04275 8 R8 -0.00360 0.00439 0.00004 0.04695 9 R9 -0.00401 0.00039 -0.00002 0.05796 10 R10 -0.08352 0.09591 0.00000 0.05871 11 R11 -0.00360 0.00484 0.00000 0.06005 12 R12 -0.00401 0.00016 -0.00005 0.06723 13 R13 0.08432 -0.14087 0.00000 0.06904 14 R14 -0.00022 -0.00354 0.00000 0.07365 15 R15 0.00101 -0.00893 -0.00003 0.07608 16 R16 0.00207 -0.00693 -0.00003 0.07927 17 A1 0.14371 -0.10161 0.00001 0.07970 18 A2 0.01708 0.05974 0.00000 0.08003 19 A3 -0.07175 0.04061 0.00000 0.08257 20 A4 -0.07422 -0.12701 -0.00002 0.09075 21 A5 0.04899 -0.01700 0.00001 0.09494 22 A6 -0.01434 0.03716 0.00002 0.10105 23 A7 -0.00495 0.00390 0.00003 0.11611 24 A8 0.01643 0.01252 -0.00004 0.14810 25 A9 -0.02494 -0.00140 -0.00004 0.15152 26 A10 -0.04374 0.08102 -0.00007 0.16829 27 A11 -0.01488 -0.03372 -0.00011 0.17649 28 A12 0.06523 -0.03696 0.00003 0.22724 29 A13 -0.04862 0.06230 -0.00001 0.35899 30 A14 -0.01780 0.00584 0.00000 0.35980 31 A15 0.01008 -0.01323 0.00000 0.35982 32 A16 -0.00371 0.08068 0.00002 0.35989 33 A17 -0.07303 0.07215 0.00001 0.36022 34 A18 -0.02218 0.00439 0.00002 0.36029 35 A19 -0.01968 -0.03980 -0.00001 0.36046 36 A20 0.05865 -0.03515 0.00002 0.36103 37 A21 0.01403 -0.01340 0.00000 0.36401 38 A22 0.01426 0.00413 0.00000 0.37181 39 A23 -0.02746 0.00326 -0.00012 0.38930 40 A24 0.00183 0.00993 0.00012 0.40049 41 A25 0.10515 -0.10261 0.00002 0.44747 42 A26 -0.00559 -0.12382 0.00025 0.45286 43 A27 -0.04568 -0.02322 0.000001000.00000 44 A28 -0.08340 0.07089 0.000001000.00000 45 A29 -0.00295 0.03628 0.000001000.00000 46 A30 0.05405 0.03274 0.000001000.00000 47 D1 -0.00788 0.04166 0.000001000.00000 48 D2 -0.05518 0.08872 0.000001000.00000 49 D3 -0.00117 -0.15225 0.000001000.00000 50 D4 -0.04847 -0.10519 0.000001000.00000 51 D5 -0.13261 0.11259 0.000001000.00000 52 D6 -0.17991 0.15965 0.000001000.00000 53 D7 0.01372 0.01060 0.000001000.00000 54 D8 0.07616 0.00128 0.000001000.00000 55 D9 0.03123 0.00458 0.000001000.00000 56 D10 -0.01824 0.01379 0.000001000.00000 57 D11 0.04419 0.00447 0.000001000.00000 58 D12 -0.00074 0.00777 0.000001000.00000 59 D13 0.00552 0.01198 0.000001000.00000 60 D14 0.06796 0.00266 0.000001000.00000 61 D15 0.02303 0.00596 0.000001000.00000 62 D16 -0.17380 0.07625 0.000001000.00000 63 D17 -0.08307 -0.03673 0.000001000.00000 64 D18 -0.19719 0.12150 0.000001000.00000 65 D19 -0.13469 0.02643 0.000001000.00000 66 D20 -0.04396 -0.08655 0.000001000.00000 67 D21 -0.15808 0.07167 0.000001000.00000 68 D22 0.10505 0.00242 0.000001000.00000 69 D23 0.06038 0.00409 0.000001000.00000 70 D24 0.05110 0.00997 0.000001000.00000 71 D25 0.06272 0.00750 0.000001000.00000 72 D26 0.01805 0.00916 0.000001000.00000 73 D27 0.00877 0.01505 0.000001000.00000 74 D28 0.05667 0.01128 0.000001000.00000 75 D29 0.01200 0.01295 0.000001000.00000 76 D30 0.00272 0.01883 0.000001000.00000 77 D31 -0.18910 0.07988 0.000001000.00000 78 D32 -0.15347 0.02331 0.000001000.00000 79 D33 -0.09238 -0.04249 0.000001000.00000 80 D34 -0.05675 -0.09907 0.000001000.00000 81 D35 -0.19410 0.12389 0.000001000.00000 82 D36 -0.15847 0.06732 0.000001000.00000 83 D37 0.04923 0.03835 0.000001000.00000 84 D38 0.07831 -0.14843 0.000001000.00000 85 D39 0.03658 0.11930 0.000001000.00000 86 D40 0.00781 0.09361 0.000001000.00000 87 D41 0.03689 -0.09318 0.000001000.00000 88 D42 -0.00484 0.17456 0.000001000.00000 RFO step: Lambda0=1.968799047D-09 Lambda=-5.16133545D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031323 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62508 0.00006 0.00000 0.00019 0.00019 2.62527 R2 3.82017 -0.00005 0.00000 -0.00058 -0.00058 3.81959 R3 2.03000 -0.00001 0.00000 -0.00001 -0.00001 2.02999 R4 2.03326 0.00002 0.00000 0.00005 0.00005 2.03331 R5 2.62501 0.00015 0.00000 0.00033 0.00033 2.62534 R6 2.03312 -0.00003 0.00000 -0.00011 -0.00011 2.03301 R7 3.81959 -0.00008 0.00000 -0.00098 -0.00098 3.81861 R8 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R9 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R10 2.62485 0.00024 0.00000 0.00061 0.00061 2.62547 R11 2.02996 0.00001 0.00000 0.00005 0.00005 2.03002 R12 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R13 2.62506 0.00006 0.00000 0.00019 0.00019 2.62525 R14 2.03311 -0.00002 0.00000 -0.00009 -0.00009 2.03301 R15 2.02999 -0.00001 0.00000 0.00000 0.00000 2.02999 R16 2.03328 0.00001 0.00000 0.00004 0.00004 2.03332 A1 1.77711 0.00000 0.00000 0.00003 0.00003 1.77713 A2 2.07495 -0.00001 0.00000 -0.00026 -0.00026 2.07469 A3 2.07711 0.00002 0.00000 0.00038 0.00038 2.07749 A4 1.68275 0.00001 0.00000 0.00006 0.00006 1.68282 A5 1.75501 0.00000 0.00000 0.00014 0.00014 1.75516 A6 1.98695 -0.00002 0.00000 -0.00026 -0.00026 1.98669 A7 2.10318 0.00005 0.00000 0.00013 0.00013 2.10331 A8 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A9 2.06298 -0.00003 0.00000 -0.00013 -0.00013 2.06285 A10 1.77766 -0.00002 0.00000 0.00000 0.00000 1.77767 A11 2.07507 -0.00002 0.00000 -0.00027 -0.00027 2.07480 A12 2.07687 0.00003 0.00000 0.00034 0.00034 2.07721 A13 1.68279 0.00002 0.00000 -0.00005 -0.00005 1.68275 A14 1.75518 -0.00001 0.00000 0.00001 0.00001 1.75519 A15 1.98663 -0.00001 0.00000 -0.00006 -0.00006 1.98657 A16 1.77767 -0.00002 0.00000 0.00001 0.00001 1.77769 A17 1.68282 0.00002 0.00000 -0.00011 -0.00011 1.68271 A18 1.75533 -0.00002 0.00000 -0.00010 -0.00010 1.75523 A19 2.07504 -0.00001 0.00000 -0.00018 -0.00018 2.07486 A20 2.07680 0.00004 0.00000 0.00036 0.00036 2.07717 A21 1.98663 -0.00001 0.00000 -0.00009 -0.00009 1.98654 A22 2.10333 0.00002 0.00000 -0.00001 -0.00001 2.10332 A23 2.06285 0.00000 0.00000 0.00013 0.00013 2.06298 A24 2.06293 -0.00002 0.00000 -0.00015 -0.00015 2.06278 A25 1.77722 -0.00001 0.00000 -0.00009 -0.00009 1.77714 A26 1.68251 0.00003 0.00000 0.00026 0.00026 1.68277 A27 1.75526 -0.00001 0.00000 -0.00005 -0.00005 1.75521 A28 2.07516 -0.00003 0.00000 -0.00043 -0.00043 2.07473 A29 2.07695 0.00003 0.00000 0.00051 0.00051 2.07746 A30 1.98684 -0.00001 0.00000 -0.00016 -0.00016 1.98668 D1 -1.19566 0.00001 0.00000 0.00008 0.00008 -1.19557 D2 1.59222 0.00000 0.00000 -0.00002 -0.00002 1.59220 D3 0.62351 0.00002 0.00000 0.00008 0.00008 0.62360 D4 -2.87179 0.00001 0.00000 -0.00002 -0.00002 -2.87181 D5 -3.10281 0.00000 0.00000 -0.00026 -0.00026 -3.10307 D6 -0.31493 -0.00001 0.00000 -0.00037 -0.00037 -0.31530 D7 0.96034 -0.00003 0.00000 -0.00004 -0.00004 0.96029 D8 -1.15768 -0.00001 0.00000 0.00035 0.00035 -1.15733 D9 3.10509 0.00000 0.00000 0.00046 0.00046 3.10555 D10 -1.15751 -0.00002 0.00000 0.00020 0.00020 -1.15731 D11 3.00766 0.00000 0.00000 0.00059 0.00059 3.00826 D12 0.98724 0.00001 0.00000 0.00070 0.00070 0.98795 D13 3.10513 -0.00001 0.00000 0.00043 0.00043 3.10556 D14 0.98711 0.00001 0.00000 0.00082 0.00082 0.98793 D15 -1.03331 0.00002 0.00000 0.00093 0.00093 -1.03238 D16 1.19501 0.00001 0.00000 -0.00006 -0.00006 1.19495 D17 -0.62460 0.00001 0.00000 0.00009 0.00009 -0.62451 D18 3.10263 0.00000 0.00000 0.00010 0.00010 3.10273 D19 -1.59285 0.00001 0.00000 0.00003 0.00003 -1.59282 D20 2.87072 0.00001 0.00000 0.00018 0.00018 2.87090 D21 0.31477 0.00000 0.00000 0.00019 0.00019 0.31496 D22 -0.95873 0.00003 0.00000 0.00007 0.00007 -0.95867 D23 1.15937 0.00001 0.00000 -0.00015 -0.00015 1.15922 D24 -3.10351 0.00001 0.00000 -0.00029 -0.00029 -3.10380 D25 1.15940 0.00001 0.00000 -0.00023 -0.00023 1.15917 D26 -3.00568 -0.00001 0.00000 -0.00045 -0.00045 -3.00613 D27 -0.98537 -0.00002 0.00000 -0.00059 -0.00059 -0.98597 D28 -3.10352 0.00001 0.00000 -0.00030 -0.00030 -3.10382 D29 -0.98541 -0.00001 0.00000 -0.00052 -0.00052 -0.98594 D30 1.03489 -0.00002 0.00000 -0.00067 -0.00067 1.03422 D31 1.19477 0.00002 0.00000 0.00010 0.00010 1.19487 D32 -1.59337 0.00003 0.00000 0.00023 0.00023 -1.59313 D33 -0.62487 0.00002 0.00000 0.00029 0.00029 -0.62457 D34 2.87019 0.00002 0.00000 0.00042 0.00042 2.87061 D35 3.10255 0.00000 0.00000 0.00015 0.00015 3.10270 D36 0.31441 0.00001 0.00000 0.00028 0.00028 0.31469 D37 -1.19547 0.00000 0.00000 -0.00001 -0.00001 -1.19548 D38 0.62355 0.00002 0.00000 0.00010 0.00010 0.62364 D39 -3.10294 0.00001 0.00000 -0.00010 -0.00010 -3.10304 D40 1.59264 0.00000 0.00000 -0.00009 -0.00009 1.59256 D41 -2.87152 0.00001 0.00000 0.00002 0.00002 -2.87150 D42 -0.31482 0.00000 0.00000 -0.00018 -0.00018 -0.31500 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-2.570848D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 1.3157 1.5083 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.0215 3.5989 1.5508 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 1.0746 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.076 1.0733 1.0849 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3891 1.5083 1.3157 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0759 1.0768 1.0768 -DE/DX = 0.0 ! ! R7 R(3,4) 2.0212 1.5508 3.5989 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0742 1.0849 1.0746 -DE/DX = 0.0 ! ! R9 R(3,14) 1.076 1.087 1.0733 -DE/DX = 0.0 ! ! R10 R(4,5) 1.389 1.5083 1.3157 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0742 1.0849 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.087 1.0733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3891 1.3157 1.5083 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0759 1.0768 1.0768 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0849 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0733 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.8207 61.7851 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8857 121.8623 112.2298 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.0096 121.8382 113.094 -DE/DX = 0.0 ! ! A4 A(6,1,7) 96.4147 103.7997 111.3774 -DE/DX = 0.0 ! ! A5 A(6,1,12) 100.5549 104.9679 112.6846 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.844 116.2993 107.4615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5035 124.9751 124.9751 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1935 119.7048 115.3201 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2001 115.3201 119.7048 -DE/DX = 0.0 ! ! A10 A(2,3,4) 101.8527 100.0 61.7851 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.893 113.094 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9958 112.2298 121.8382 -DE/DX = 0.0 ! ! A13 A(4,3,13) 96.417 112.6846 103.7997 -DE/DX = 0.0 ! ! A14 A(4,3,14) 100.5643 111.3774 104.9679 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8255 107.4615 116.2993 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.8532 100.0 61.7851 -DE/DX = 0.0 ! ! A17 A(3,4,15) 96.4182 112.6846 103.7997 -DE/DX = 0.0 ! ! A18 A(3,4,16) 100.5728 111.3774 104.9679 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8909 113.094 121.8623 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.992 112.2298 121.8382 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8258 107.4615 116.2993 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5122 124.9751 124.9751 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1926 115.3201 119.7048 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1972 119.7048 115.3201 -DE/DX = 0.0 ! ! A25 A(1,6,5) 101.8273 61.7851 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 96.4005 103.7997 112.6846 -DE/DX = 0.0 ! ! A27 A(1,6,11) 100.5689 104.9679 111.3774 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8976 121.8623 113.094 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0007 121.8382 112.2298 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8373 116.2993 107.4615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -68.5061 -89.4813 123.9356 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 91.2277 90.5651 -56.1091 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 35.7247 -0.3267 -117.9056 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -164.5414 179.7198 62.0497 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -177.778 179.8392 3.8752 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -18.0441 -0.1143 -176.1694 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 55.0234 57.6239 -64.1694 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -66.3301 -61.394 56.1878 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 177.9086 176.0639 177.043 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -66.3202 -61.394 177.043 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 172.3263 179.5881 -62.5998 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 56.5649 57.046 58.2555 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 177.9107 176.0639 56.1878 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 56.5572 57.046 176.545 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -59.2041 -65.4961 -62.5998 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 68.4688 123.9356 -89.4813 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -35.7872 3.8752 -0.3267 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 177.7675 -117.9056 179.8392 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -91.2638 -56.1091 90.5651 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 164.4802 -176.1694 179.7198 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 18.0349 62.0497 -0.1143 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -54.9315 -64.1694 57.6239 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 66.4272 56.1878 -61.394 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -177.8179 177.043 176.0639 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 66.4288 56.1878 -61.394 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -172.2126 176.545 179.5881 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -56.4577 -62.5998 57.046 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -177.8187 177.043 176.0639 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -56.4601 -62.5998 57.046 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 59.2948 58.2555 -65.4961 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 68.455 123.9356 -89.4813 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -91.2932 -56.1091 90.5651 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8021 3.8752 -0.3267 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4497 -176.1694 179.7198 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7628 -117.9056 179.8392 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0146 62.0497 -0.1143 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -68.4956 -89.4813 123.9356 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7267 -0.3267 3.8752 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7851 179.8392 -117.9056 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 91.2517 90.5651 -56.1091 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5261 179.7198 -176.1694 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0379 -0.1143 62.0497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309013 0.308538 -1.328254 2 6 0 -1.847367 -0.102022 -0.115279 3 6 0 -1.292341 0.326865 1.083718 4 6 0 -1.749619 2.295663 1.072123 5 6 0 -1.212294 2.706228 -0.141167 6 6 0 -1.767982 2.277260 -1.339855 7 1 0 -0.245006 0.432881 -1.408213 8 1 0 -2.859986 -0.465376 -0.105574 9 1 0 -0.199840 3.070008 -0.151584 10 1 0 -2.832973 2.151573 -1.402753 11 1 0 -1.310579 2.581089 -2.265151 12 1 0 -1.779721 -0.008963 -2.242205 13 1 0 -0.227266 0.451362 1.147482 14 1 0 -1.750616 0.023350 2.008696 15 1 0 -2.813628 2.172291 1.153328 16 1 0 -1.277919 2.613284 1.985548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389134 0.000000 3 C 2.412099 1.389097 0.000000 4 C 3.147160 2.677381 2.021237 0.000000 5 C 2.677209 2.879280 2.677334 1.389013 0.000000 6 C 2.021548 2.677101 3.147058 2.412118 1.389120 7 H 1.074228 2.127289 2.705156 3.447591 2.776537 8 H 2.121181 1.075881 2.121219 3.200503 3.574246 9 H 3.200084 3.574554 3.200681 2.121058 1.075875 10 H 2.392653 2.776274 3.447556 2.705445 2.127402 11 H 2.458103 3.479824 4.036927 3.378109 2.129935 12 H 1.075955 2.130035 3.378177 4.036951 3.479741 13 H 2.705521 2.127328 1.074221 2.392631 2.777646 14 H 3.378103 2.129870 1.075975 2.457758 3.479876 15 H 3.449013 2.777682 2.392646 1.074211 2.127223 16 H 4.036596 3.480033 2.457889 1.075978 2.129757 6 7 8 9 10 6 C 0.000000 7 H 2.392877 0.000000 8 H 3.199684 3.056445 0.000000 9 H 2.121203 2.921574 4.424640 0.000000 10 H 1.074226 3.106688 2.920929 3.056523 0.000000 11 H 1.075966 2.546485 4.042943 2.437200 1.801638 12 H 2.457883 1.801699 2.437309 4.043116 2.545965 13 H 3.448848 2.555824 3.056431 2.923291 4.022950 14 H 4.036484 3.756308 2.437148 4.043989 4.163990 15 H 2.705615 4.023041 2.923058 3.056236 2.556238 16 H 3.378073 4.163974 4.043993 2.436839 3.756588 11 12 13 14 15 11 H 0.000000 12 H 2.632298 0.000000 13 H 4.165977 3.756593 0.000000 14 H 5.000143 4.251123 1.801521 0.000000 15 H 3.756630 4.166110 3.106589 2.545505 0.000000 16 H 4.250946 5.000188 2.545611 2.632820 1.801518 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 0.978286 -1.205422 -0.257254 2 6 0 1.412594 0.000722 0.277802 3 6 0 0.976813 1.206676 -0.256388 4 6 0 -0.978308 1.205503 0.256355 5 6 0 -1.412595 -0.000965 -0.277675 6 6 0 -0.976711 -1.206615 0.257177 7 1 0 0.823351 -1.276793 -1.317851 8 1 0 1.804483 0.000547 1.279772 9 1 0 -1.804909 -0.001500 -1.279471 10 1 0 -0.821431 -1.278111 1.317713 11 1 0 -1.299981 -2.126426 -0.197954 12 1 0 1.302394 -2.124956 0.197820 13 1 0 0.822726 1.279031 -1.317035 14 1 0 1.299792 2.126166 0.199622 15 1 0 -0.824334 1.278125 1.316990 16 1 0 -1.302567 2.124518 -0.199710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913877 4.0317272 2.4711454 ********************************************************************** 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 -- -11.17059 -11.16997 -11.16989 -11.16968 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10052 -1.03234 -0.95514 -0.87208 Alpha occ. eigenvalues -- -0.76454 -0.74763 -0.65472 -0.63087 -0.60684 Alpha occ. eigenvalues -- -0.57230 -0.52885 -0.50794 -0.50747 -0.50301 Alpha occ. eigenvalues -- -0.47905 -0.33687 -0.28121 Alpha virt. eigenvalues -- 0.14433 0.20648 0.28000 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34102 0.37755 0.38029 Alpha virt. eigenvalues -- 0.38461 0.38824 0.41870 0.53035 0.53988 Alpha virt. eigenvalues -- 0.57319 0.57369 0.88007 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93587 0.97941 0.98270 1.06958 1.07135 Alpha virt. eigenvalues -- 1.07500 1.09166 1.12145 1.14674 1.20026 Alpha virt. eigenvalues -- 1.26116 1.28972 1.29587 1.31550 1.33179 Alpha virt. eigenvalues -- 1.34299 1.38369 1.40626 1.41952 1.43383 Alpha virt. eigenvalues -- 1.45971 1.48861 1.61275 1.62755 1.67701 Alpha virt. eigenvalues -- 1.77729 1.95789 2.00042 2.28240 2.30769 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372778 0.438501 -0.112886 -0.018455 -0.055686 0.093281 2 C 0.438501 5.303687 0.438394 -0.055685 -0.052566 -0.055707 3 C -0.112886 0.438394 5.372743 0.093424 -0.055688 -0.018460 4 C -0.018455 -0.055685 0.093424 5.372799 0.438343 -0.112869 5 C -0.055686 -0.052566 -0.055688 0.438343 5.303674 0.438526 6 C 0.093281 -0.055707 -0.018460 -0.112869 0.438526 5.372753 7 H 0.397105 -0.049745 0.000559 0.000461 -0.006380 -0.020941 8 H -0.042362 0.407700 -0.042351 0.000219 0.000010 0.000213 9 H 0.000212 0.000010 0.000220 -0.042371 0.407711 -0.042352 10 H -0.020961 -0.006388 0.000461 0.000562 -0.049726 0.397110 11 H -0.010510 0.001079 0.000187 0.003387 -0.044528 0.387666 12 H 0.387667 -0.044514 0.003386 0.000187 0.001079 -0.010524 13 H 0.000552 -0.049727 0.397106 -0.020957 -0.006368 0.000460 14 H 0.003389 -0.044535 0.387669 -0.010531 0.001081 0.000187 15 H 0.000459 -0.006372 -0.020960 0.397117 -0.049740 0.000553 16 H 0.000187 0.001081 -0.010523 0.387677 -0.044550 0.003389 7 8 9 10 11 12 1 C 0.397105 -0.042362 0.000212 -0.020961 -0.010510 0.387667 2 C -0.049745 0.407700 0.000010 -0.006388 0.001079 -0.044514 3 C 0.000559 -0.042351 0.000220 0.000461 0.000187 0.003386 4 C 0.000461 0.000219 -0.042371 0.000562 0.003387 0.000187 5 C -0.006380 0.000010 0.407711 -0.049726 -0.044528 0.001079 6 C -0.020941 0.000213 -0.042352 0.397110 0.387666 -0.010524 7 H 0.474289 0.002273 0.000397 0.000957 -0.000559 -0.024048 8 H 0.002273 0.468654 0.000004 0.000398 -0.000016 -0.002375 9 H 0.000397 0.000004 0.468648 0.002272 -0.002377 -0.000016 10 H 0.000957 0.000398 0.002272 0.474301 -0.024058 -0.000560 11 H -0.000559 -0.000016 -0.002377 -0.024058 0.471757 -0.000290 12 H -0.024048 -0.002375 -0.000016 -0.000560 -0.000290 0.471724 13 H 0.001854 0.002272 0.000395 -0.000005 -0.000011 -0.000041 14 H -0.000041 -0.002381 -0.000016 -0.000011 0.000000 -0.000062 15 H -0.000005 0.000395 0.002274 0.001853 -0.000042 -0.000011 16 H -0.000011 -0.000016 -0.002384 -0.000042 -0.000062 0.000000 13 14 15 16 1 C 0.000552 0.003389 0.000459 0.000187 2 C -0.049727 -0.044535 -0.006372 0.001081 3 C 0.397106 0.387669 -0.020960 -0.010523 4 C -0.020957 -0.010531 0.397117 0.387677 5 C -0.006368 0.001081 -0.049740 -0.044550 6 C 0.000460 0.000187 0.000553 0.003389 7 H 0.001854 -0.000041 -0.000005 -0.000011 8 H 0.002272 -0.002381 0.000395 -0.000016 9 H 0.000395 -0.000016 0.002274 -0.002384 10 H -0.000005 -0.000011 0.001853 -0.000042 11 H -0.000011 0.000000 -0.000042 -0.000062 12 H -0.000041 -0.000062 -0.000011 0.000000 13 H 0.474319 -0.024072 0.000956 -0.000562 14 H -0.024072 0.471818 -0.000563 -0.000290 15 H 0.000956 -0.000563 0.474332 -0.024073 16 H -0.000562 -0.000290 -0.024073 0.471834 Mulliken atomic charges: 1 1 C -0.433271 2 C -0.225215 3 C -0.433281 4 C -0.433307 5 C -0.225191 6 C -0.433285 7 H 0.223835 8 H 0.207363 9 H 0.207375 10 H 0.223838 11 H 0.218379 12 H 0.218400 13 H 0.223829 14 H 0.218360 15 H 0.223828 16 H 0.218344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008964 2 C -0.017852 3 C 0.008908 4 C 0.008864 5 C -0.017817 6 C 0.008932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3692 YY= -35.6452 ZZ= -36.8739 XY= -0.0058 XZ= 2.0275 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4064 YY= 3.3176 ZZ= 2.0889 XY= -0.0058 XZ= 2.0275 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0064 YYY= -0.0077 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0011 XXZ= -0.0025 XZZ= 0.0008 YZZ= 0.0030 YYZ= 0.0007 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7953 YYYY= -308.1950 ZZZZ= -86.4944 XXXY= -0.0388 XXXZ= 13.2554 YYYX= -0.0117 YYYZ= 0.0052 ZZZX= 2.6579 ZZZY= 0.0006 XXYY= -111.4991 XXZZ= -73.4861 YYZZ= -68.8099 XXYZ= 0.0032 YYXZ= 4.0299 ZZXY= -0.0024 N-N= 2.317491544416D+02 E-N=-1.001840177597D+03 KE= 2.312275198622D+02 1|1|UNPC-CHWS-275|FTS|RHF|3-21G|C6H10|JL5810|07-Mar-2013|0||# opt=qst2 freq hf/3-21g||Title Card Required||0,1|C,-1.3090125738,0.3085375129, -1.3282542775|C,-1.8473665217,-0.102021621,-0.1152790337|C,-1.29234121 89,0.3268651533,1.0837175309|C,-1.7496193241,2.2956625343,1.0721234139 |C,-1.2122940339,2.7062281732,-0.1411674072|C,-1.7679816514,2.27725995 23,-1.3398545103|H,-0.2450057145,0.4328813744,-1.4082132409|H,-2.85998 60534,-0.4653764384,-0.1055738142|H,-0.1998403508,3.0700080856,-0.1515 842359|H,-2.8329732741,2.1515732116,-1.4027528641|H,-1.3105790661,2.58 10893246,-2.2651505275|H,-1.7797214594,-0.0089634277,-2.2422045688|H,- 0.227266213,0.4513619219,1.1474819948|H,-1.7506161001,0.0233495329,2.0 086958112|H,-2.813627709,2.172290502,1.1533277942|H,-1.2779191758,2.61 32843381,1.9855478851||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6193 221|RMSD=4.084e-009|RMSF=5.754e-005|Dipole=0.000027,0.0001142,-0.00031 64|Quadrupole=1.6337702,-4.1000118,2.4662416,1.3475784,-0.0037343,0.04 03546|PG=C01 [X(C6H10)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 17:14:34 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq_QST2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3090125738,0.3085375129,-1.3282542775 C,0,-1.8473665217,-0.102021621,-0.1152790337 C,0,-1.2923412189,0.3268651533,1.0837175309 C,0,-1.7496193241,2.2956625343,1.0721234139 C,0,-1.2122940339,2.7062281732,-0.1411674072 C,0,-1.7679816514,2.2772599523,-1.3398545103 H,0,-0.2450057145,0.4328813744,-1.4082132409 H,0,-2.8599860534,-0.4653764384,-0.1055738142 H,0,-0.1998403508,3.0700080856,-0.1515842359 H,0,-2.8329732741,2.1515732116,-1.4027528641 H,0,-1.3105790661,2.5810893246,-2.2651505275 H,0,-1.7797214594,-0.0089634277,-2.2422045688 H,0,-0.227266213,0.4513619219,1.1474819948 H,0,-1.7506161001,0.0233495329,2.0086958112 H,0,-2.813627709,2.172290502,1.1533277942 H,0,-1.2779191758,2.6132843381,1.9855478851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.0215 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3891 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.0212 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.076 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.389 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3891 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.8207 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8857 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.0096 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 96.4147 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 100.5549 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.844 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5035 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1935 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.2001 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 101.8527 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.893 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9958 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 96.417 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 100.5643 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8255 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 101.8532 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 96.4182 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 100.5728 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8909 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.992 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8258 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5122 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1926 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1972 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 101.8273 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 96.4005 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 100.5689 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8976 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0007 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8373 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -68.5061 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 91.2277 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 35.7247 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -164.5414 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -177.778 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -18.0441 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 55.0234 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -66.3301 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 177.9086 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -66.3202 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 172.3263 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 56.5649 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 177.9107 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 56.5572 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -59.2041 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 68.4688 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -35.7872 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 177.7675 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -91.2638 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 164.4802 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 18.0349 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -54.9315 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 66.4272 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -177.8179 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 66.4288 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -172.2126 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -56.4577 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -177.8187 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -56.4601 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 59.2948 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 68.455 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -91.2932 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8021 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4497 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7628 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0146 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -68.4956 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7267 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7851 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 91.2517 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5261 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309013 0.308538 -1.328254 2 6 0 -1.847367 -0.102022 -0.115279 3 6 0 -1.292341 0.326865 1.083718 4 6 0 -1.749619 2.295663 1.072123 5 6 0 -1.212294 2.706228 -0.141167 6 6 0 -1.767982 2.277260 -1.339855 7 1 0 -0.245006 0.432881 -1.408213 8 1 0 -2.859986 -0.465376 -0.105574 9 1 0 -0.199840 3.070008 -0.151584 10 1 0 -2.832973 2.151573 -1.402753 11 1 0 -1.310579 2.581089 -2.265151 12 1 0 -1.779721 -0.008963 -2.242205 13 1 0 -0.227266 0.451362 1.147482 14 1 0 -1.750616 0.023350 2.008696 15 1 0 -2.813628 2.172291 1.153328 16 1 0 -1.277919 2.613284 1.985548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389134 0.000000 3 C 2.412099 1.389097 0.000000 4 C 3.147160 2.677381 2.021237 0.000000 5 C 2.677209 2.879280 2.677334 1.389013 0.000000 6 C 2.021548 2.677101 3.147058 2.412118 1.389120 7 H 1.074228 2.127289 2.705156 3.447591 2.776537 8 H 2.121181 1.075881 2.121219 3.200503 3.574246 9 H 3.200084 3.574554 3.200681 2.121058 1.075875 10 H 2.392653 2.776274 3.447556 2.705445 2.127402 11 H 2.458103 3.479824 4.036927 3.378109 2.129935 12 H 1.075955 2.130035 3.378177 4.036951 3.479741 13 H 2.705521 2.127328 1.074221 2.392631 2.777646 14 H 3.378103 2.129870 1.075975 2.457758 3.479876 15 H 3.449013 2.777682 2.392646 1.074211 2.127223 16 H 4.036596 3.480033 2.457889 1.075978 2.129757 6 7 8 9 10 6 C 0.000000 7 H 2.392877 0.000000 8 H 3.199684 3.056445 0.000000 9 H 2.121203 2.921574 4.424640 0.000000 10 H 1.074226 3.106688 2.920929 3.056523 0.000000 11 H 1.075966 2.546485 4.042943 2.437200 1.801638 12 H 2.457883 1.801699 2.437309 4.043116 2.545965 13 H 3.448848 2.555824 3.056431 2.923291 4.022950 14 H 4.036484 3.756308 2.437148 4.043989 4.163990 15 H 2.705615 4.023041 2.923058 3.056236 2.556238 16 H 3.378073 4.163974 4.043993 2.436839 3.756588 11 12 13 14 15 11 H 0.000000 12 H 2.632298 0.000000 13 H 4.165977 3.756593 0.000000 14 H 5.000143 4.251123 1.801521 0.000000 15 H 3.756630 4.166110 3.106589 2.545505 0.000000 16 H 4.250946 5.000188 2.545611 2.632820 1.801518 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 0.978286 -1.205422 -0.257254 2 6 0 1.412594 0.000722 0.277802 3 6 0 0.976813 1.206676 -0.256388 4 6 0 -0.978308 1.205503 0.256355 5 6 0 -1.412595 -0.000965 -0.277675 6 6 0 -0.976711 -1.206615 0.257177 7 1 0 0.823351 -1.276793 -1.317851 8 1 0 1.804483 0.000547 1.279772 9 1 0 -1.804909 -0.001500 -1.279471 10 1 0 -0.821431 -1.278111 1.317713 11 1 0 -1.299981 -2.126426 -0.197954 12 1 0 1.302394 -2.124956 0.197820 13 1 0 0.822726 1.279031 -1.317035 14 1 0 1.299792 2.126166 0.199622 15 1 0 -0.824334 1.278125 1.316990 16 1 0 -1.302567 2.124518 -0.199710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913877 4.0317272 2.4711454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7491544416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq_QST2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322127 A.U. after 1 cycles Convg = 0.1097D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.52D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.31D-10 6.93D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-10 2.84D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-12 5.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.70D-14 9.93D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.61D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.90D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.16997 -11.16989 -11.16968 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10052 -1.03234 -0.95514 -0.87208 Alpha occ. eigenvalues -- -0.76454 -0.74763 -0.65472 -0.63087 -0.60684 Alpha occ. eigenvalues -- -0.57230 -0.52885 -0.50794 -0.50747 -0.50301 Alpha occ. eigenvalues -- -0.47905 -0.33687 -0.28121 Alpha virt. eigenvalues -- 0.14433 0.20648 0.28000 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34102 0.37755 0.38029 Alpha virt. eigenvalues -- 0.38461 0.38824 0.41870 0.53035 0.53988 Alpha virt. eigenvalues -- 0.57319 0.57369 0.88007 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93587 0.97941 0.98270 1.06958 1.07135 Alpha virt. eigenvalues -- 1.07500 1.09166 1.12145 1.14674 1.20026 Alpha virt. eigenvalues -- 1.26116 1.28972 1.29587 1.31550 1.33179 Alpha virt. eigenvalues -- 1.34299 1.38369 1.40626 1.41952 1.43383 Alpha virt. eigenvalues -- 1.45971 1.48861 1.61275 1.62755 1.67701 Alpha virt. eigenvalues -- 1.77729 1.95789 2.00042 2.28240 2.30769 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372778 0.438501 -0.112886 -0.018455 -0.055686 0.093281 2 C 0.438501 5.303687 0.438394 -0.055685 -0.052566 -0.055707 3 C -0.112886 0.438394 5.372743 0.093424 -0.055688 -0.018460 4 C -0.018455 -0.055685 0.093424 5.372799 0.438343 -0.112869 5 C -0.055686 -0.052566 -0.055688 0.438343 5.303674 0.438526 6 C 0.093281 -0.055707 -0.018460 -0.112869 0.438526 5.372753 7 H 0.397105 -0.049745 0.000559 0.000461 -0.006380 -0.020941 8 H -0.042362 0.407700 -0.042351 0.000219 0.000010 0.000213 9 H 0.000212 0.000010 0.000220 -0.042371 0.407711 -0.042352 10 H -0.020961 -0.006388 0.000461 0.000562 -0.049726 0.397110 11 H -0.010510 0.001079 0.000187 0.003387 -0.044528 0.387666 12 H 0.387667 -0.044514 0.003386 0.000187 0.001079 -0.010524 13 H 0.000552 -0.049727 0.397106 -0.020957 -0.006368 0.000460 14 H 0.003389 -0.044535 0.387669 -0.010531 0.001081 0.000187 15 H 0.000459 -0.006372 -0.020960 0.397117 -0.049740 0.000553 16 H 0.000187 0.001081 -0.010523 0.387677 -0.044550 0.003389 7 8 9 10 11 12 1 C 0.397105 -0.042362 0.000212 -0.020961 -0.010510 0.387667 2 C -0.049745 0.407700 0.000010 -0.006388 0.001079 -0.044514 3 C 0.000559 -0.042351 0.000220 0.000461 0.000187 0.003386 4 C 0.000461 0.000219 -0.042371 0.000562 0.003387 0.000187 5 C -0.006380 0.000010 0.407711 -0.049726 -0.044528 0.001079 6 C -0.020941 0.000213 -0.042352 0.397110 0.387666 -0.010524 7 H 0.474289 0.002273 0.000397 0.000957 -0.000559 -0.024048 8 H 0.002273 0.468654 0.000004 0.000398 -0.000016 -0.002375 9 H 0.000397 0.000004 0.468648 0.002272 -0.002377 -0.000016 10 H 0.000957 0.000398 0.002272 0.474301 -0.024058 -0.000560 11 H -0.000559 -0.000016 -0.002377 -0.024058 0.471757 -0.000290 12 H -0.024048 -0.002375 -0.000016 -0.000560 -0.000290 0.471724 13 H 0.001854 0.002272 0.000395 -0.000005 -0.000011 -0.000041 14 H -0.000041 -0.002381 -0.000016 -0.000011 0.000000 -0.000062 15 H -0.000005 0.000395 0.002274 0.001853 -0.000042 -0.000011 16 H -0.000011 -0.000016 -0.002384 -0.000042 -0.000062 0.000000 13 14 15 16 1 C 0.000552 0.003389 0.000459 0.000187 2 C -0.049727 -0.044535 -0.006372 0.001081 3 C 0.397106 0.387669 -0.020960 -0.010523 4 C -0.020957 -0.010531 0.397117 0.387677 5 C -0.006368 0.001081 -0.049740 -0.044550 6 C 0.000460 0.000187 0.000553 0.003389 7 H 0.001854 -0.000041 -0.000005 -0.000011 8 H 0.002272 -0.002381 0.000395 -0.000016 9 H 0.000395 -0.000016 0.002274 -0.002384 10 H -0.000005 -0.000011 0.001853 -0.000042 11 H -0.000011 0.000000 -0.000042 -0.000062 12 H -0.000041 -0.000062 -0.000011 0.000000 13 H 0.474319 -0.024072 0.000956 -0.000562 14 H -0.024072 0.471818 -0.000563 -0.000290 15 H 0.000956 -0.000563 0.474332 -0.024073 16 H -0.000562 -0.000290 -0.024073 0.471834 Mulliken atomic charges: 1 1 C -0.433271 2 C -0.225215 3 C -0.433281 4 C -0.433307 5 C -0.225191 6 C -0.433285 7 H 0.223835 8 H 0.207363 9 H 0.207375 10 H 0.223838 11 H 0.218379 12 H 0.218400 13 H 0.223829 14 H 0.218360 15 H 0.223827 16 H 0.218344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008964 2 C -0.017852 3 C 0.008908 4 C 0.008864 5 C -0.017816 6 C 0.008932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084052 2 C -0.212079 3 C 0.084095 4 C 0.084075 5 C -0.212004 6 C 0.083988 7 H -0.009650 8 H 0.027425 9 H 0.027401 10 H -0.009657 11 H 0.017967 12 H 0.017991 13 H -0.009669 14 H 0.017884 15 H -0.009685 16 H 0.017867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092392 2 C -0.184654 3 C 0.092310 4 C 0.092257 5 C -0.184602 6 C 0.092298 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0008 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3692 YY= -35.6452 ZZ= -36.8739 XY= -0.0058 XZ= 2.0275 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4064 YY= 3.3176 ZZ= 2.0889 XY= -0.0058 XZ= 2.0275 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0064 YYY= -0.0077 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0011 XXZ= -0.0025 XZZ= 0.0008 YZZ= 0.0030 YYZ= 0.0007 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7953 YYYY= -308.1950 ZZZZ= -86.4944 XXXY= -0.0388 XXXZ= 13.2554 YYYX= -0.0117 YYYZ= 0.0052 ZZZX= 2.6579 ZZZY= 0.0006 XXYY= -111.4991 XXZZ= -73.4861 YYZZ= -68.8099 XXYZ= 0.0032 YYXZ= 4.0299 ZZXY= -0.0024 N-N= 2.317491544416D+02 E-N=-1.001840177448D+03 KE= 2.312275198121D+02 Exact polarizability: 64.154 -0.005 70.949 5.786 0.003 49.764 Approx polarizability: 63.841 -0.005 69.208 7.388 0.004 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8812 -9.6530 -5.9987 -0.0007 -0.0004 0.0005 Low frequencies --- 5.8509 209.3136 395.5181 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8812 209.3136 395.5181 Red. masses -- 9.8820 2.2195 6.7624 Frc consts -- 3.8947 0.0573 0.6233 IR Inten -- 5.7983 1.5737 0.0000 Raman Activ -- 0.0001 0.0000 17.0290 Depolar (P) -- 0.3202 0.2245 0.3796 Depolar (U) -- 0.4850 0.3666 0.5503 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 5 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 7 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 14 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 418.9888 421.9980 497.0486 Red. masses -- 4.3748 1.9986 1.8040 Frc consts -- 0.4525 0.2097 0.2626 IR Inten -- 0.0019 6.3686 0.0000 Raman Activ -- 17.2568 0.0058 3.8835 Depolar (P) -- 0.7500 0.7498 0.5440 Depolar (U) -- 0.8571 0.8570 0.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 -0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 4 6 0.20 -0.17 -0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.19 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.01 0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.25 -0.24 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 12 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 13 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 14 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 527.9838 574.5596 876.1246 Red. masses -- 1.5780 2.6383 1.5999 Frc consts -- 0.2592 0.5131 0.7236 IR Inten -- 1.2877 0.0000 169.6221 Raman Activ -- 0.0000 36.0908 0.0616 Depolar (P) -- 0.7464 0.7494 0.7245 Depolar (U) -- 0.8548 0.8567 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 7 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 12 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 13 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 14 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 876.5709 904.9394 909.5410 Red. masses -- 1.3917 1.1810 1.1443 Frc consts -- 0.6300 0.5698 0.5578 IR Inten -- 1.0717 30.1829 0.0002 Raman Activ -- 9.7192 0.0001 0.7395 Depolar (P) -- 0.7232 0.3714 0.7500 Depolar (U) -- 0.8393 0.5416 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 4 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 5 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.19 -0.07 8 1 -0.44 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 9 1 0.39 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 10 1 -0.13 -0.05 0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.28 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 1 -0.33 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 13 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 1 -0.33 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 15 1 -0.13 0.05 0.03 -0.18 -0.03 0.05 -0.29 0.19 0.07 16 1 0.28 -0.02 -0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0692 1087.5563 1097.3183 Red. masses -- 1.2971 1.9434 1.2722 Frc consts -- 0.7936 1.3543 0.9025 IR Inten -- 3.5144 0.0002 38.6994 Raman Activ -- 0.0000 36.0338 0.0002 Depolar (P) -- 0.6125 0.1284 0.2207 Depolar (U) -- 0.7597 0.2277 0.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 4 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 8 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 9 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 10 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 11 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 12 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 13 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 14 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 15 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 16 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3511 1135.6253 1136.9270 Red. masses -- 1.0527 1.7033 1.0261 Frc consts -- 0.7605 1.2942 0.7814 IR Inten -- 0.0005 4.2195 2.7631 Raman Activ -- 3.5450 0.0000 0.0000 Depolar (P) -- 0.7500 0.6581 0.6472 Depolar (U) -- 0.8571 0.7938 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 4 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 13 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 14 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 0.25 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8089 1221.7214 1246.9339 Red. masses -- 1.2579 1.1708 1.2331 Frc consts -- 1.0055 1.0296 1.1296 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.8990 12.4296 7.7283 Depolar (P) -- 0.6614 0.0846 0.7500 Depolar (U) -- 0.7962 0.1560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 4 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 5 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 8 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 9 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 10 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 13 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 15 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1266.7558 1368.0743 1391.6582 Red. masses -- 1.3427 1.4591 1.8737 Frc consts -- 1.2694 1.6090 2.1381 IR Inten -- 6.1901 2.9247 0.0000 Raman Activ -- 0.0002 0.0003 23.8525 Depolar (P) -- 0.7194 0.2538 0.2096 Depolar (U) -- 0.8368 0.4048 0.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1412.1170 1414.5089 1575.4576 Red. masses -- 1.3647 1.9617 1.4000 Frc consts -- 1.6033 2.3125 2.0473 IR Inten -- 0.0013 1.1782 4.9391 Raman Activ -- 26.0961 0.0303 0.0000 Depolar (P) -- 0.7500 0.7494 0.7457 Depolar (U) -- 0.8571 0.8568 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 7 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.00 -0.62 -0.01 0.03 -0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.03 0.17 0.00 -0.50 0.00 10 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 11 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 14 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0667 1677.8402 1679.4999 Red. masses -- 1.2429 1.4342 1.2237 Frc consts -- 1.8889 2.3789 2.0336 IR Inten -- 0.0000 0.1946 11.4875 Raman Activ -- 18.3711 0.0091 0.0074 Depolar (P) -- 0.7500 0.7423 0.7470 Depolar (U) -- 0.8571 0.8521 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 4 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.08 0.33 -0.05 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.04 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.30 0.07 -0.15 0.31 12 1 0.07 0.19 0.29 0.01 -0.08 -0.30 0.07 0.15 0.33 13 1 0.08 0.26 0.02 -0.10 -0.33 -0.03 -0.07 -0.33 -0.05 14 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.33 15 1 0.08 -0.26 0.02 0.10 -0.33 0.03 -0.07 0.32 -0.04 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.31 31 32 33 A A A Frequencies -- 1680.7469 1732.4688 3299.3086 Red. masses -- 1.2191 2.5259 1.0606 Frc consts -- 2.0291 4.4668 6.8021 IR Inten -- 0.0047 0.0000 18.8905 Raman Activ -- 18.7272 3.3923 0.1096 Depolar (P) -- 0.7469 0.7500 0.7467 Depolar (U) -- 0.8551 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.01 0.03 -0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 5 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 6 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.07 0.31 -0.04 0.04 -0.32 0.06 0.04 0.01 0.24 8 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 9 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.27 10 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.24 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 12 1 0.06 0.15 0.31 -0.03 -0.02 -0.22 -0.10 0.30 -0.16 13 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 14 1 0.05 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 15 1 0.08 -0.34 0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 16 1 -0.06 -0.16 -0.34 0.03 0.02 0.22 -0.11 0.33 -0.17 34 35 36 A A A Frequencies -- 3299.8799 3304.0282 3306.2310 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7934 6.8417 6.8081 IR Inten -- 0.0431 0.0039 42.1341 Raman Activ -- 48.4746 146.0433 0.0102 Depolar (P) -- 0.7500 0.2793 0.1981 Depolar (U) -- 0.8571 0.4366 0.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.06 0.01 0.33 0.04 0.01 0.22 0.06 0.02 0.34 8 1 0.00 0.00 0.01 0.15 0.00 0.37 0.00 0.00 0.00 9 1 0.01 0.00 0.01 -0.15 0.00 -0.36 0.00 0.00 0.00 10 1 0.06 -0.01 0.33 -0.04 0.01 -0.22 -0.06 0.02 -0.34 11 1 -0.11 -0.34 -0.18 0.10 0.29 0.15 0.11 0.31 0.16 12 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 13 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.05 0.02 -0.33 14 1 0.10 0.31 0.16 -0.10 -0.29 -0.15 0.11 0.31 0.16 15 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 0.05 0.02 0.33 16 1 0.10 -0.30 0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7143 3319.3629 3372.7564 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0323 7.4705 IR Inten -- 26.7197 0.0018 6.2592 Raman Activ -- 0.0213 322.8585 0.0110 Depolar (P) -- 0.1291 0.1384 0.7327 Depolar (U) -- 0.2286 0.2431 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 5 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.35 8 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 9 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 10 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 11 1 0.02 0.08 0.04 0.04 0.13 0.06 -0.10 -0.29 -0.14 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 14 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 15 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 16 1 0.02 -0.08 0.04 0.04 -0.13 0.07 0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.3590 3378.7389 3383.2293 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4950 7.4900 7.5007 IR Inten -- 0.0010 0.0031 43.1776 Raman Activ -- 124.6871 93.4329 0.0056 Depolar (P) -- 0.6448 0.7494 0.7166 Depolar (U) -- 0.7840 0.8568 0.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 -0.05 -0.03 -0.33 0.06 0.03 0.39 -0.06 -0.03 -0.37 8 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 9 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 10 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 11 1 0.10 0.30 0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 12 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 13 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 14 1 -0.10 -0.30 -0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 15 1 0.05 0.03 0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 16 1 0.09 -0.26 0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.07096 447.63476 730.32580 X 0.99990 -0.00039 0.01383 Y 0.00039 1.00000 0.00001 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22035 0.19349 0.11860 Rotational constants (GHZ): 4.59139 4.03173 2.47115 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.3 (Joules/Mol) 95.77230 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.16 569.06 602.83 607.16 715.14 (Kelvin) 759.65 826.66 1260.55 1261.19 1302.00 1308.62 1466.21 1564.75 1578.79 1593.23 1633.91 1635.78 1675.90 1757.78 1794.06 1822.58 1968.35 2002.28 2031.72 2035.16 2266.73 2310.77 2414.03 2416.42 2418.22 2492.63 4746.96 4747.79 4753.75 4756.92 4772.01 4775.82 4852.64 4860.70 4861.25 4867.71 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.852 73.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.359 14.890 7.785 Vibration 1 0.642 1.827 2.050 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.814692D-57 -57.089006 -131.452295 Total V=0 0.129567D+14 13.112495 30.192636 Vib (Bot) 0.217217D-69 -69.663106 -160.405229 Vib (Bot) 1 0.949154D+00 -0.022663 -0.052184 Vib (Bot) 2 0.452114D+00 -0.344752 -0.793822 Vib (Bot) 3 0.419403D+00 -0.377369 -0.868924 Vib (Bot) 4 0.415454D+00 -0.381477 -0.878382 Vib (Bot) 5 0.331523D+00 -0.479486 -1.104057 Vib (Bot) 6 0.303474D+00 -0.517879 -1.192461 Vib (Bot) 7 0.266659D+00 -0.574043 -1.321784 Vib (V=0) 0.345458D+01 0.538396 1.239702 Vib (V=0) 1 0.157280D+01 0.196673 0.452856 Vib (V=0) 2 0.117410D+01 0.069704 0.160499 Vib (V=0) 3 0.115261D+01 0.061682 0.142028 Vib (V=0) 4 0.115008D+01 0.060728 0.139830 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108489D+01 0.035386 0.081479 Vib (V=0) 7 0.106666D+01 0.028027 0.064535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128322D+06 5.108302 11.762300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038364 0.000071701 -0.000023908 2 6 -0.000010010 -0.000044806 -0.000099338 3 6 -0.000008610 0.000104164 0.000158069 4 6 -0.000033753 -0.000113726 0.000208149 5 6 0.000045028 0.000077123 -0.000137506 6 6 0.000047198 -0.000056815 -0.000057055 7 1 -0.000007309 -0.000024712 -0.000014830 8 1 0.000021142 0.000019368 0.000004855 9 1 -0.000010908 -0.000029826 -0.000015581 10 1 0.000004119 0.000036214 0.000005863 11 1 -0.000019128 -0.000015581 -0.000031539 12 1 0.000020492 -0.000001499 -0.000030352 13 1 0.000007088 -0.000006690 -0.000016878 14 1 0.000019073 0.000008541 0.000027355 15 1 -0.000014463 -0.000008429 -0.000008290 16 1 -0.000021596 -0.000015026 0.000030986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208149 RMS 0.000057540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242312 RMS 0.000037035 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01089 0.01454 0.01663 Eigenvalues --- 0.02070 0.02900 0.03080 0.04508 0.04659 Eigenvalues --- 0.04986 0.05226 0.06163 0.06298 0.06412 Eigenvalues --- 0.06664 0.06712 0.06839 0.07152 0.08311 Eigenvalues --- 0.08361 0.08698 0.10394 0.12714 0.13936 Eigenvalues --- 0.16247 0.17244 0.18087 0.36683 0.38829 Eigenvalues --- 0.38922 0.39065 0.39138 0.39261 0.39266 Eigenvalues --- 0.39645 0.39722 0.39827 0.39828 0.47205 Eigenvalues --- 0.51516 0.54456 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 -0.55184 0.55174 0.14737 0.14735 -0.14735 R10 D5 D18 D39 D35 1 -0.14730 -0.11260 -0.11258 -0.11255 -0.11251 Angle between quadratic step and forces= 70.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065357 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62508 0.00006 0.00000 0.00025 0.00025 2.62534 R2 3.82017 -0.00005 0.00000 -0.00211 -0.00211 3.81806 R3 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R4 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R5 2.62501 0.00015 0.00000 0.00032 0.00032 2.62534 R6 2.03312 -0.00003 0.00000 -0.00006 -0.00006 2.03306 R7 3.81959 -0.00008 0.00000 -0.00152 -0.00152 3.81806 R8 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R9 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R10 2.62485 0.00024 0.00000 0.00048 0.00048 2.62534 R11 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R12 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R13 2.62506 0.00006 0.00000 0.00028 0.00028 2.62534 R14 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.03328 0.00001 0.00000 0.00005 0.00005 2.03333 A1 1.77711 0.00000 0.00000 0.00052 0.00052 1.77762 A2 2.07495 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A3 2.07711 0.00002 0.00000 -0.00003 -0.00003 2.07707 A4 1.68275 0.00001 0.00000 0.00041 0.00041 1.68316 A5 1.75501 0.00000 0.00000 0.00027 0.00027 1.75528 A6 1.98695 -0.00002 0.00000 -0.00044 -0.00044 1.98651 A7 2.10318 0.00005 0.00000 -0.00004 -0.00004 2.10314 A8 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A9 2.06298 -0.00003 0.00000 -0.00015 -0.00015 2.06283 A10 1.77766 -0.00002 0.00000 -0.00004 -0.00004 1.77762 A11 2.07507 -0.00002 0.00000 -0.00033 -0.00033 2.07474 A12 2.07687 0.00003 0.00000 0.00021 0.00021 2.07707 A13 1.68279 0.00002 0.00000 0.00037 0.00037 1.68316 A14 1.75518 -0.00001 0.00000 0.00011 0.00011 1.75528 A15 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A16 1.77767 -0.00002 0.00000 -0.00005 -0.00005 1.77762 A17 1.68282 0.00002 0.00000 0.00034 0.00034 1.68316 A18 1.75533 -0.00002 0.00000 -0.00004 -0.00004 1.75528 A19 2.07504 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A20 2.07680 0.00004 0.00000 0.00027 0.00027 2.07707 A21 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A22 2.10333 0.00002 0.00000 -0.00019 -0.00019 2.10314 A23 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A24 2.06293 -0.00002 0.00000 -0.00010 -0.00010 2.06283 A25 1.77722 -0.00001 0.00000 0.00040 0.00040 1.77762 A26 1.68251 0.00003 0.00000 0.00065 0.00065 1.68316 A27 1.75526 -0.00001 0.00000 0.00003 0.00003 1.75528 A28 2.07516 -0.00003 0.00000 -0.00041 -0.00041 2.07474 A29 2.07695 0.00003 0.00000 0.00012 0.00012 2.07708 A30 1.98684 -0.00001 0.00000 -0.00032 -0.00032 1.98651 D1 -1.19566 0.00001 0.00000 0.00078 0.00078 -1.19487 D2 1.59222 0.00000 0.00000 0.00002 0.00002 1.59224 D3 0.62351 0.00002 0.00000 0.00152 0.00152 0.62503 D4 -2.87179 0.00001 0.00000 0.00075 0.00075 -2.87103 D5 -3.10281 0.00000 0.00000 0.00013 0.00013 -3.10268 D6 -0.31493 -0.00001 0.00000 -0.00064 -0.00064 -0.31556 D7 0.96034 -0.00003 0.00000 -0.00084 -0.00084 0.95950 D8 -1.15768 -0.00001 0.00000 -0.00072 -0.00072 -1.15839 D9 3.10509 0.00000 0.00000 -0.00056 -0.00056 3.10453 D10 -1.15751 -0.00002 0.00000 -0.00089 -0.00089 -1.15839 D11 3.00766 0.00000 0.00000 -0.00076 -0.00076 3.00690 D12 0.98724 0.00001 0.00000 -0.00060 -0.00060 0.98664 D13 3.10513 -0.00001 0.00000 -0.00059 -0.00059 3.10453 D14 0.98711 0.00001 0.00000 -0.00047 -0.00047 0.98664 D15 -1.03331 0.00002 0.00000 -0.00031 -0.00031 -1.03362 D16 1.19501 0.00001 0.00000 -0.00013 -0.00013 1.19487 D17 -0.62460 0.00001 0.00000 -0.00043 -0.00043 -0.62503 D18 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D19 -1.59285 0.00001 0.00000 0.00061 0.00061 -1.59224 D20 2.87072 0.00001 0.00000 0.00031 0.00031 2.87103 D21 0.31477 0.00000 0.00000 0.00080 0.00080 0.31556 D22 -0.95873 0.00003 0.00000 -0.00077 -0.00077 -0.95950 D23 1.15937 0.00001 0.00000 -0.00098 -0.00098 1.15839 D24 -3.10351 0.00001 0.00000 -0.00103 -0.00103 -3.10453 D25 1.15940 0.00001 0.00000 -0.00101 -0.00101 1.15839 D26 -3.00568 -0.00001 0.00000 -0.00122 -0.00122 -3.00690 D27 -0.98537 -0.00002 0.00000 -0.00127 -0.00127 -0.98664 D28 -3.10352 0.00001 0.00000 -0.00101 -0.00101 -3.10453 D29 -0.98541 -0.00001 0.00000 -0.00123 -0.00123 -0.98664 D30 1.03489 -0.00002 0.00000 -0.00127 -0.00127 1.03362 D31 1.19477 0.00002 0.00000 0.00011 0.00011 1.19487 D32 -1.59337 0.00003 0.00000 0.00112 0.00112 -1.59224 D33 -0.62487 0.00002 0.00000 -0.00017 -0.00017 -0.62503 D34 2.87019 0.00002 0.00000 0.00085 0.00085 2.87103 D35 3.10255 0.00000 0.00000 0.00014 0.00014 3.10268 D36 0.31441 0.00001 0.00000 0.00115 0.00115 0.31556 D37 -1.19547 0.00000 0.00000 0.00060 0.00060 -1.19487 D38 0.62355 0.00002 0.00000 0.00148 0.00148 0.62503 D39 -3.10294 0.00001 0.00000 0.00025 0.00025 -3.10268 D40 1.59264 0.00000 0.00000 -0.00040 -0.00040 1.59224 D41 -2.87152 0.00001 0.00000 0.00049 0.00049 -2.87103 D42 -0.31482 0.00000 0.00000 -0.00074 -0.00074 -0.31556 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 17:14:40 2013.