Entering Link 1 = C:\G09W\l1.exe PID= 10208. 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 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\g C1_2\Gauche_C1_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche_C1_2 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.10672 -0.3 0. C 0.66431 -1.70785 0.00018 H 0.48391 0.25004 -0.90244 H 0.48031 0.23059 0.91549 H 1.31592 -1.85064 -0.90213 H 1.31587 -1.85038 0.90257 C -1.43328 -0.3 0. C -2.14991 -1.26604 0.55791 H -1.88988 0.56496 -0.49955 H -3.24817 -1.26605 0.55789 H -1.69331 -2.131 1.05747 C -0.45808 -2.76229 0.00031 C -0.59846 -3.65961 -0.96569 H -1.13283 -2.7108 0.86532 H -1.39892 -4.41158 -0.9656 H 0.07628 -3.7111 -1.8307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(11,14) 0.829 estimate D2E/DX2 ! ! R13 R(12,13) 1.3259 estimate D2E/DX2 ! ! R14 R(12,14) 1.0983 estimate D2E/DX2 ! ! R15 R(13,15) 1.0983 estimate D2E/DX2 ! ! R16 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(8,11,14) 136.5924 estimate D2E/DX2 ! ! A20 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A21 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A22 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A23 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A24 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A25 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! A26 A(11,14,12) 129.1035 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.973 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.8567 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.6564 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 121.516 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -149.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 151.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -28.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 89.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 120.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -59.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -1.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 178.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -118.6333 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 61.3679 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(7,8,11,14) -53.2368 estimate D2E/DX2 ! ! D27 D(10,8,11,14) 126.7636 estimate D2E/DX2 ! ! D28 D(8,11,14,12) 10.6223 estimate D2E/DX2 ! ! D29 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D30 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D31 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D32 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! ! D33 D(2,12,14,11) 69.3999 estimate D2E/DX2 ! ! D34 D(13,12,14,11) -110.5988 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106718 -0.300000 0.000000 2 6 0 0.664309 -1.707851 0.000178 3 1 0 0.483912 0.250038 -0.902436 4 1 0 0.480311 0.230585 0.915492 5 1 0 1.315924 -1.850642 -0.902127 6 1 0 1.315874 -1.850381 0.902566 7 6 0 -1.433282 -0.300000 0.000000 8 6 0 -2.149906 -1.266044 0.557909 9 1 0 -1.889877 0.564956 -0.499554 10 1 0 -3.248172 -1.266054 0.557892 11 1 0 -1.693311 -2.130998 1.057466 12 6 0 -0.458085 -2.762285 0.000311 13 6 0 -0.598465 -3.659608 -0.965690 14 1 0 -1.132832 -2.710796 0.865324 15 1 0 -1.398922 -4.411577 -0.965604 16 1 0 0.076285 -3.711100 -1.830701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.259447 2.886779 0.000000 6 H 2.163416 1.122122 2.891705 2.242488 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.282752 8 C 2.517311 2.902768 3.371662 3.047262 3.805974 9 H 2.232508 3.455322 2.428242 2.780638 4.034147 10 H 3.535505 3.976649 4.284804 4.033533 4.827461 11 H 2.776850 2.618260 3.775030 3.212766 3.601958 12 C 2.526233 1.540000 3.282743 3.267325 2.189200 13 C 3.566063 2.517311 4.057200 4.453786 2.634631 14 H 2.845560 2.232508 3.808593 3.355067 3.140088 15 H 4.483794 3.535505 5.027893 5.349739 3.732668 16 H 3.871433 2.776850 4.088820 4.820964 2.420797 6 7 8 9 10 6 H 0.000000 7 C 3.282708 0.000000 8 C 3.531554 1.325916 0.000000 9 H 4.251663 1.098263 2.130353 0.000000 10 H 4.614191 2.130336 1.098267 2.513117 0.000000 11 H 3.026209 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 2.326351 3.656560 3.214684 13 C 3.229300 3.593946 3.233801 4.442068 3.882185 14 H 2.595740 2.578952 1.793391 3.628576 2.580012 15 H 4.173716 4.223581 3.574835 5.022362 3.954122 16 H 3.531233 4.155221 4.079176 4.891053 4.768191 11 12 13 14 15 11 H 0.000000 12 C 1.744100 0.000000 13 C 2.761974 1.325916 0.000000 14 H 0.828988 1.098263 2.130353 0.000000 15 H 3.062763 2.130336 1.098267 2.513117 0.000000 16 H 3.737606 2.130353 1.098263 3.119474 1.848052 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 1.170705 -1.019548 -0.120694 2 6 0 -0.270196 -1.232121 0.293515 3 1 0 1.383475 -1.614527 -1.048022 4 1 0 1.836138 -1.398670 0.699478 5 1 0 -0.766513 -1.931726 -0.429927 6 1 0 -0.299324 -1.725379 1.300990 7 6 0 1.472755 0.468191 -0.379533 8 6 0 0.843949 1.448039 0.254940 9 1 0 2.251157 0.651834 -1.132226 10 1 0 1.059346 2.509035 0.070333 11 1 0 0.065549 1.264395 1.007635 12 6 0 -1.047332 0.096420 0.344904 13 6 0 -2.118446 0.329408 -0.401075 14 1 0 -0.642483 0.835254 1.049463 15 1 0 -2.672657 1.276877 -0.364440 16 1 0 -2.523297 -0.409428 -1.105631 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1845345 3.1471193 2.2227937 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 228.3938841269 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) = -231.533314971 A.U. after 13 cycles Convg = 0.2866D-08 -V/T = 2.0012 ********************************************************************** 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 -- -11.17823 -11.17801 -11.17719 -11.16834 -11.15352 Alpha occ. eigenvalues -- -11.15314 -1.11918 -1.02504 -0.99178 -0.88072 Alpha occ. eigenvalues -- -0.80636 -0.73525 -0.64885 -0.62973 -0.61654 Alpha occ. eigenvalues -- -0.58285 -0.55162 -0.51123 -0.49217 -0.47499 Alpha occ. eigenvalues -- -0.39925 -0.38417 -0.31981 Alpha virt. eigenvalues -- 0.17086 0.20686 0.24967 0.27202 0.30097 Alpha virt. eigenvalues -- 0.30839 0.32966 0.34298 0.36481 0.37322 Alpha virt. eigenvalues -- 0.41764 0.44926 0.47077 0.52485 0.57064 Alpha virt. eigenvalues -- 0.61303 0.66634 0.86136 0.88552 0.93028 Alpha virt. eigenvalues -- 0.97021 0.98073 1.04053 1.05182 1.06424 Alpha virt. eigenvalues -- 1.08342 1.09863 1.12224 1.14669 1.16915 Alpha virt. eigenvalues -- 1.18600 1.21960 1.26388 1.29028 1.29899 Alpha virt. eigenvalues -- 1.31336 1.33834 1.36519 1.36963 1.39340 Alpha virt. eigenvalues -- 1.42383 1.56771 1.59616 1.65640 1.71664 Alpha virt. eigenvalues -- 1.77447 1.84385 2.06727 2.13774 2.30116 Alpha virt. eigenvalues -- 2.65884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.497148 0.177138 0.387174 0.387228 -0.042123 -0.050806 2 C 0.177138 5.478098 -0.041684 -0.047693 0.395488 0.390109 3 H 0.387174 -0.041684 0.504206 -0.022097 -0.006157 0.002119 4 H 0.387228 -0.047693 -0.022097 0.504770 0.001927 -0.005462 5 H -0.042123 0.395488 -0.006157 0.001927 0.488465 -0.020714 6 H -0.050806 0.390109 0.002119 -0.005462 -0.020714 0.508916 7 C 0.282898 -0.078616 -0.040667 -0.044275 0.002973 0.003462 8 C -0.088802 0.006145 0.002362 -0.000118 -0.000460 0.000079 9 H -0.037148 0.002592 -0.001762 0.000821 -0.000101 -0.000036 10 H 0.002358 -0.000060 -0.000038 -0.000059 0.000004 -0.000001 11 H 0.000405 0.004742 0.000046 -0.000215 -0.000295 -0.000203 12 C -0.079944 0.273393 0.003424 0.002957 -0.045236 -0.043691 13 C 0.002492 -0.070669 0.000021 -0.000059 0.000605 0.000269 14 H 0.003565 -0.049450 -0.000036 -0.000071 0.002028 -0.000805 15 H -0.000088 0.002557 0.000001 0.000001 0.000059 -0.000059 16 H 0.000125 -0.002415 -0.000015 -0.000002 0.002364 0.000095 7 8 9 10 11 12 1 C 0.282898 -0.088802 -0.037148 0.002358 0.000405 -0.079944 2 C -0.078616 0.006145 0.002592 -0.000060 0.004742 0.273393 3 H -0.040667 0.002362 -0.001762 -0.000038 0.000046 0.003424 4 H -0.044275 -0.000118 0.000821 -0.000059 -0.000215 0.002957 5 H 0.002973 -0.000460 -0.000101 0.000004 -0.000295 -0.045236 6 H 0.003462 0.000079 -0.000036 -0.000001 -0.000203 -0.043691 7 C 5.279543 0.530726 0.399133 -0.038036 -0.073724 -0.012678 8 C 0.530726 5.455110 -0.035274 0.388342 0.463935 -0.194856 9 H 0.399133 -0.035274 0.446769 -0.002641 0.002207 -0.000258 10 H -0.038036 0.388342 -0.002641 0.462884 -0.028061 0.004038 11 H -0.073724 0.463935 0.002207 -0.028061 0.616496 -0.107996 12 C -0.012678 -0.194856 -0.000258 0.004038 -0.107996 5.532880 13 C -0.002775 -0.001776 -0.000020 -0.000073 0.005138 0.553334 14 H 0.004754 -0.117754 -0.000340 0.005003 -0.071216 0.447730 15 H 0.000009 0.001018 0.000001 -0.000033 0.000011 -0.051848 16 H 0.000043 -0.000302 -0.000004 0.000009 -0.000238 -0.055150 13 14 15 16 1 C 0.002492 0.003565 -0.000088 0.000125 2 C -0.070669 -0.049450 0.002557 -0.002415 3 H 0.000021 -0.000036 0.000001 -0.000015 4 H -0.000059 -0.000071 0.000001 -0.000002 5 H 0.000605 0.002028 0.000059 0.002364 6 H 0.000269 -0.000805 -0.000059 0.000095 7 C -0.002775 0.004754 0.000009 0.000043 8 C -0.001776 -0.117754 0.001018 -0.000302 9 H -0.000020 -0.000340 0.000001 -0.000004 10 H -0.000073 0.005003 -0.000033 0.000009 11 H 0.005138 -0.071216 0.000011 -0.000238 12 C 0.553334 0.447730 -0.051848 -0.055150 13 C 5.174690 -0.040039 0.395130 0.399878 14 H -0.040039 0.555904 -0.001316 0.002289 15 H 0.395130 -0.001316 0.483799 -0.023984 16 H 0.399878 0.002289 -0.023984 0.481861 Mulliken atomic charges: 1 1 C -0.441620 2 C -0.439677 3 H 0.213103 4 H 0.222348 5 H 0.221174 6 H 0.216727 7 C -0.212771 8 C -0.408373 9 H 0.226062 10 H 0.206363 11 H 0.188967 12 C -0.226101 13 C -0.416146 14 H 0.259754 15 H 0.194742 16 H 0.195446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006169 2 C -0.001775 7 C 0.013290 8 C -0.013043 12 C 0.033654 13 C -0.025958 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 620.9233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4118 Y= -0.3232 Z= 0.0514 Tot= 0.5260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1562 YY= -37.2919 ZZ= -39.4394 XY= -1.2643 XZ= -0.3024 YZ= 1.0989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8603 YY= 2.0039 ZZ= -0.1436 XY= -1.2643 XZ= -0.3024 YZ= 1.0989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8541 YYY= 2.7309 ZZZ= 0.9282 XYY= -1.2875 XXY= 0.4156 XXZ= -8.6293 XZZ= 1.3729 YZZ= -2.4835 YYZ= 0.2185 XYZ= -3.1705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -482.4782 YYYY= -283.1639 ZZZZ= -93.6908 XXXY= -8.9382 XXXZ= 4.4582 YYYX= 0.1373 YYYZ= 2.7587 ZZZX= -2.2086 ZZZY= 1.6562 XXYY= -124.8378 XXZZ= -92.8273 YYZZ= -62.7907 XXYZ= -2.2708 YYXZ= -1.0771 ZZXY= -0.9187 N-N= 2.283938841269D+02 E-N=-9.947516162872D+02 KE= 2.312531190675D+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 -0.004756608 0.038754477 0.003120460 2 6 0.023034698 -0.033381690 0.001512031 3 1 -0.010375359 -0.008390961 0.021906140 4 1 -0.009911395 -0.004810911 -0.022120072 5 1 -0.015271558 -0.001642578 0.020716542 6 1 -0.013843135 -0.000950200 -0.019528968 7 6 0.005675074 0.010127373 0.001229635 8 6 -0.061064342 0.043848252 0.025687368 9 1 0.001396067 -0.016761060 0.006744884 10 1 0.014105322 0.006093566 -0.004302293 11 1 -0.111996038 0.128421474 0.024496901 12 6 0.062562014 -0.059491818 -0.016422730 13 6 -0.002250406 -0.007346747 -0.002438282 14 1 0.121684355 -0.110613025 -0.055005865 15 1 0.012780018 0.010075373 0.003449429 16 1 -0.011768707 0.006068476 0.010954821 ------------------------------------------------------------------- Cartesian Forces: Max 0.128421474 RMS 0.041024140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.213535523 RMS 0.028847874 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.00469 0.00738 0.01321 0.01540 Eigenvalues --- 0.02296 0.02470 0.03069 0.03069 0.03914 Eigenvalues --- 0.04194 0.05554 0.06001 0.08510 0.09057 Eigenvalues --- 0.09112 0.11865 0.14264 0.15389 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17286 0.21263 Eigenvalues --- 0.21575 0.27099 0.27659 0.28674 0.30240 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.31900 Eigenvalues --- 0.33251 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.57828 0.60481 RFO step: Lambda=-1.54075363D-01 EMin= 3.21579211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06791168 RMS(Int)= 0.00582755 Iteration 2 RMS(Cart)= 0.00722486 RMS(Int)= 0.00026700 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00026606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.05448 0.00000 0.05912 0.05937 2.92089 R2 2.12055 -0.02522 0.00000 -0.02795 -0.02795 2.09259 R3 2.12055 -0.02362 0.00000 -0.02618 -0.02618 2.09437 R4 2.91018 0.00663 0.00000 0.00520 0.00524 2.91542 R5 2.12049 -0.02532 0.00000 -0.02806 -0.02806 2.09243 R6 2.12050 -0.02362 0.00000 -0.02618 -0.02618 2.09432 R7 2.91018 -0.02061 0.00000 -0.02312 -0.02296 2.88722 R8 2.50562 -0.01041 0.00000 -0.00865 -0.00891 2.49671 R9 2.07542 -0.01685 0.00000 -0.01772 -0.01772 2.05770 R10 2.07542 -0.01411 0.00000 -0.01483 -0.01483 2.06059 R11 2.07542 0.02417 0.00000 0.02519 0.02488 2.10029 R12 1.56656 0.21354 0.00000 0.25155 0.25140 1.81796 R13 2.50562 -0.01454 0.00000 -0.00993 -0.00993 2.49569 R14 2.07542 0.00554 0.00000 0.01063 0.01077 2.08618 R15 2.07542 -0.01621 0.00000 -0.01705 -0.01705 2.05837 R16 2.07542 -0.01614 0.00000 -0.01698 -0.01698 2.05844 A1 1.90927 -0.01088 0.00000 -0.00763 -0.00788 1.90139 A2 1.89327 -0.00327 0.00000 -0.00488 -0.00459 1.88869 A3 1.94790 0.03956 0.00000 0.05712 0.05734 2.00524 A4 1.88854 0.00223 0.00000 -0.00420 -0.00451 1.88403 A5 1.91361 -0.00738 0.00000 -0.01037 -0.01107 1.90254 A6 1.91020 -0.02124 0.00000 -0.03171 -0.03177 1.87843 A7 1.90927 0.00832 0.00000 0.01565 0.01542 1.92469 A8 1.90922 -0.01027 0.00000 -0.01587 -0.01566 1.89356 A9 1.94788 0.01484 0.00000 0.02638 0.02677 1.97465 A10 1.86847 0.00102 0.00000 -0.00074 -0.00074 1.86773 A11 1.91365 -0.01495 0.00000 -0.02295 -0.02316 1.89048 A12 1.91363 0.00046 0.00000 -0.00359 -0.00386 1.90978 A13 2.14180 0.00369 0.00000 0.00654 0.00655 2.14835 A14 1.99956 0.00455 0.00000 0.00729 0.00728 2.00684 A15 2.14183 -0.00825 0.00000 -0.01383 -0.01384 2.12799 A16 2.14180 0.01007 0.00000 0.01412 0.01417 2.15597 A17 2.14183 -0.03555 0.00000 -0.05369 -0.05418 2.08766 A18 1.99956 0.02548 0.00000 0.03957 0.03962 2.03917 A19 2.38399 0.02373 0.00000 0.04825 0.04845 2.43243 A20 2.14180 0.02008 0.00000 0.02558 0.02539 2.16719 A21 1.99956 -0.03247 0.00000 -0.04581 -0.04606 1.95349 A22 2.14183 0.01240 0.00000 0.02024 0.02006 2.16190 A23 2.14180 -0.00142 0.00000 -0.00234 -0.00235 2.13945 A24 2.14183 -0.00190 0.00000 -0.00314 -0.00314 2.13869 A25 1.99956 0.00332 0.00000 0.00548 0.00548 2.00503 A26 2.25328 0.00498 0.00000 0.02880 0.02941 2.28269 D1 0.00004 -0.00056 0.00000 0.00212 0.00214 0.00217 D2 2.04156 -0.00044 0.00000 0.00110 0.00094 2.04250 D3 -2.12082 0.00288 0.00000 0.00308 0.00275 -2.11807 D4 -2.05648 0.00478 0.00000 0.01427 0.01448 -2.04200 D5 -0.01495 0.00489 0.00000 0.01325 0.01328 -0.00167 D6 2.10585 0.00822 0.00000 0.01523 0.01509 2.12094 D7 2.12085 0.00868 0.00000 0.02131 0.02119 2.14204 D8 -2.12080 0.00879 0.00000 0.02029 0.01999 -2.10082 D9 0.00000 0.01212 0.00000 0.02227 0.02180 0.02180 D10 0.52360 0.00348 0.00000 -0.00094 -0.00117 0.52243 D11 -2.61797 0.00178 0.00000 -0.00427 -0.00437 -2.62234 D12 2.64190 0.01081 0.00000 0.02003 0.01978 2.66168 D13 -0.49967 0.00911 0.00000 0.01670 0.01658 -0.48309 D14 -1.57233 -0.00359 0.00000 -0.01024 -0.01003 -1.58236 D15 1.56929 -0.00529 0.00000 -0.01357 -0.01323 1.55606 D16 2.09440 0.00656 0.00000 0.01704 0.01683 2.11123 D17 -1.04718 0.02058 0.00000 0.05383 0.05303 -0.99414 D18 -0.02392 -0.00353 0.00000 -0.00447 -0.00424 -0.02816 D19 3.11769 0.01049 0.00000 0.03232 0.03196 -3.13353 D20 -2.07054 0.00371 0.00000 0.01197 0.01206 -2.05848 D21 1.07107 0.01773 0.00000 0.04876 0.04826 1.11933 D22 -3.14157 0.00287 0.00000 0.00525 0.00544 -3.13613 D23 0.00003 -0.00583 0.00000 -0.02579 -0.02551 -0.02548 D24 0.00000 0.00472 0.00000 0.00885 0.00886 0.00885 D25 -3.14159 -0.00398 0.00000 -0.02219 -0.02209 3.11951 D26 -0.92916 0.01498 0.00000 0.04249 0.04288 -0.88627 D27 2.21244 0.00693 0.00000 0.01377 0.01397 2.22642 D28 0.18539 -0.00319 0.00000 -0.00398 -0.00388 0.18152 D29 -3.14157 0.00501 0.00000 0.01268 0.01301 -3.12856 D30 0.00003 0.00293 0.00000 0.00683 0.00717 0.00720 D31 0.00000 -0.01015 0.00000 -0.02710 -0.02743 -0.02744 D32 -3.14159 -0.01223 0.00000 -0.03294 -0.03328 3.10832 D33 1.21126 -0.02078 0.00000 -0.05347 -0.05339 1.15787 D34 -1.93031 -0.00676 0.00000 -0.01667 -0.01732 -1.94763 Item Value Threshold Converged? Maximum Force 0.213536 0.000450 NO RMS Force 0.028848 0.000300 NO Maximum Displacement 0.257522 0.001800 NO RMS Displacement 0.074220 0.001200 NO Predicted change in Energy=-6.746756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076746 -0.308832 0.000683 2 6 0 0.663480 -1.738659 -0.019992 3 1 0 0.444897 0.243631 -0.885588 4 1 0 0.454076 0.207394 0.905915 5 1 0 1.311312 -1.874794 -0.907584 6 1 0 1.306298 -1.867810 0.873516 7 6 0 -1.464166 -0.239617 0.031560 8 6 0 -2.216881 -1.169029 0.592973 9 1 0 -1.894634 0.640151 -0.444233 10 1 0 -3.306377 -1.129779 0.614590 11 1 0 -1.737833 -2.062053 1.049361 12 6 0 -0.408397 -2.827300 -0.036365 13 6 0 -0.527780 -3.736491 -0.986768 14 1 0 -1.095863 -2.741911 0.823185 15 1 0 -1.309988 -4.494470 -0.978466 16 1 0 0.145591 -3.782190 -1.841760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545668 0.000000 3 H 1.107351 2.174053 0.000000 4 H 1.108292 2.165243 1.791893 0.000000 5 H 2.191196 1.107266 2.288860 2.891218 0.000000 6 H 2.168882 1.108265 2.880042 2.243615 1.781120 7 C 1.542775 2.603202 2.172375 2.154987 3.355454 8 C 2.520213 2.999448 3.356608 3.021008 3.898451 9 H 2.232680 3.518901 2.413593 2.743468 4.100943 10 H 3.535019 4.066103 4.267182 4.001738 4.918853 11 H 2.732436 2.648472 3.718133 3.158391 3.627944 12 C 2.565038 1.527851 3.298470 3.292586 2.150277 13 C 3.617922 2.518946 4.098500 4.483360 2.618099 14 H 2.823366 2.193798 3.769258 3.332800 3.089004 15 H 4.516784 3.522463 5.053499 5.363799 3.706608 16 H 3.932373 2.786228 4.148624 4.854036 2.422756 6 7 8 9 10 6 H 0.000000 7 C 3.321954 0.000000 8 C 3.602748 1.321201 0.000000 9 H 4.274611 1.088886 2.110159 0.000000 10 H 4.678515 2.127452 1.090417 2.499355 0.000000 11 H 3.055386 2.105252 1.111427 3.091491 1.875765 12 C 2.165337 2.795597 2.533090 3.794532 3.421053 13 C 3.211925 3.760576 3.455504 4.617102 4.132783 14 H 2.556749 2.650243 1.945157 3.699017 2.743875 15 H 4.144168 4.375808 3.788197 5.195339 4.224280 16 H 3.519206 4.318619 4.282267 5.066823 4.998502 11 12 13 14 15 11 H 0.000000 12 C 1.879309 0.000000 13 C 2.900653 1.320661 0.000000 14 H 0.962022 1.103960 2.141924 0.000000 15 H 3.195588 2.116572 1.089244 2.522550 0.000000 16 H 3.855481 2.116169 1.089279 3.118545 1.836119 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 1.075756 -1.093328 -0.115611 2 6 0 -0.411841 -1.192930 0.292096 3 1 0 1.240866 -1.703333 -1.024929 4 1 0 1.688384 -1.524822 0.700975 5 1 0 -0.960002 -1.847334 -0.413108 6 1 0 -0.471497 -1.670234 1.290532 7 6 0 1.583867 0.340408 -0.373251 8 6 0 1.092986 1.401243 0.242572 9 1 0 2.387002 0.419284 -1.104295 10 1 0 1.443270 2.418026 0.062399 11 1 0 0.258665 1.278887 0.966594 12 6 0 -1.114874 0.162906 0.334315 13 6 0 -2.174364 0.471993 -0.391006 14 1 0 -0.609769 0.868097 1.017178 15 1 0 -2.648383 1.451788 -0.349064 16 1 0 -2.637721 -0.232110 -1.080984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2545215 2.8942230 2.0926602 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 225.4250113145 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) = -231.594061568 A.U. after 12 cycles Convg = 0.3701D-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 -0.004774916 0.022622375 0.002211401 2 6 0.012830724 -0.019379979 -0.001388759 3 1 -0.006432573 -0.005629082 0.014419438 4 1 -0.004672878 -0.002663285 -0.015253178 5 1 -0.008902975 0.002887088 0.013145058 6 1 -0.009136717 -0.001382475 -0.012612409 7 6 0.008260757 0.001204178 -0.001866897 8 6 -0.024790084 0.010682017 0.021434837 9 1 0.001119599 -0.009811167 0.004217677 10 1 0.011319017 0.003787400 -0.001478508 11 1 -0.078314779 0.089994149 0.009664820 12 6 0.028905843 -0.024520194 0.002932959 13 6 -0.002952366 -0.005388795 -0.000861571 14 1 0.076235271 -0.073400501 -0.044634488 15 1 0.008236282 0.006865043 0.002739087 16 1 -0.006930206 0.004133226 0.007330531 ------------------------------------------------------------------- Cartesian Forces: Max 0.089994149 RMS 0.026177564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.125281859 RMS 0.016390112 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.07D-02 DEPred=-6.75D-02 R= 9.00D-01 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8585D-01 Trust test= 9.00D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11278412 RMS(Int)= 0.03386076 Iteration 2 RMS(Cart)= 0.02979195 RMS(Int)= 0.00960752 Iteration 3 RMS(Cart)= 0.01201428 RMS(Int)= 0.00154384 Iteration 4 RMS(Cart)= 0.00003214 RMS(Int)= 0.00154353 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92089 0.02519 0.11874 0.00000 0.12038 3.04127 R2 2.09259 -0.01649 -0.05591 0.00000 -0.05591 2.03668 R3 2.09437 -0.01529 -0.05237 0.00000 -0.05237 2.04200 R4 2.91542 -0.00185 0.01049 0.00000 0.01115 2.92657 R5 2.09243 -0.01610 -0.05613 0.00000 -0.05613 2.03630 R6 2.09432 -0.01531 -0.05237 0.00000 -0.05237 2.04195 R7 2.88722 -0.01050 -0.04592 0.00000 -0.04505 2.84217 R8 2.49671 -0.00558 -0.01782 0.00000 -0.01897 2.47774 R9 2.05770 -0.01021 -0.03544 0.00000 -0.03544 2.02226 R10 2.06059 -0.01120 -0.02967 0.00000 -0.02967 2.03092 R11 2.10029 -0.00507 0.04975 0.00000 0.04788 2.14817 R12 1.81796 0.12528 0.50279 0.00000 0.50155 2.31950 R13 2.49569 -0.01034 -0.01986 0.00000 -0.01986 2.47583 R14 2.08618 -0.00802 0.02153 0.00000 0.02172 2.10790 R15 2.05837 -0.01067 -0.03410 0.00000 -0.03410 2.02427 R16 2.05844 -0.01021 -0.03395 0.00000 -0.03395 2.02448 A1 1.90139 -0.00485 -0.01575 0.00000 -0.01729 1.88410 A2 1.88869 -0.00047 -0.00917 0.00000 -0.00736 1.88133 A3 2.00524 0.01762 0.11469 0.00000 0.11577 2.12101 A4 1.88403 -0.00018 -0.00902 0.00000 -0.01091 1.87313 A5 1.90254 -0.00365 -0.02213 0.00000 -0.02598 1.87657 A6 1.87843 -0.00932 -0.06354 0.00000 -0.06389 1.81454 A7 1.92469 0.00119 0.03083 0.00000 0.02958 1.95426 A8 1.89356 -0.00393 -0.03132 0.00000 -0.02988 1.86368 A9 1.97465 0.00793 0.05353 0.00000 0.05516 2.02981 A10 1.86773 0.00068 -0.00148 0.00000 -0.00160 1.86613 A11 1.89048 -0.00517 -0.04632 0.00000 -0.04756 1.84293 A12 1.90978 -0.00105 -0.00771 0.00000 -0.00893 1.90085 A13 2.14835 0.00545 0.01311 0.00000 0.01327 2.16162 A14 2.00684 0.00050 0.01456 0.00000 0.01448 2.02131 A15 2.12799 -0.00595 -0.02768 0.00000 -0.02778 2.10022 A16 2.15597 0.00412 0.02834 0.00000 0.02868 2.18465 A17 2.08766 -0.01733 -0.10835 0.00000 -0.11175 1.97590 A18 2.03917 0.01309 0.07924 0.00000 0.07973 2.11890 A19 2.43243 0.01016 0.09690 0.00000 0.09729 2.52973 A20 2.16719 0.01024 0.05078 0.00000 0.04973 2.21692 A21 1.95349 -0.01272 -0.09212 0.00000 -0.09373 1.85976 A22 2.16190 0.00223 0.04013 0.00000 0.03936 2.20125 A23 2.13945 -0.00113 -0.00470 0.00000 -0.00472 2.13472 A24 2.13869 -0.00188 -0.00628 0.00000 -0.00631 2.13238 A25 2.00503 0.00301 0.01095 0.00000 0.01092 2.01596 A26 2.28269 0.00089 0.05882 0.00000 0.06163 2.34432 D1 0.00217 0.00083 0.00427 0.00000 0.00427 0.00644 D2 2.04250 0.00004 0.00188 0.00000 0.00091 2.04341 D3 -2.11807 0.00112 0.00549 0.00000 0.00372 -2.11435 D4 -2.04200 0.00395 0.02896 0.00000 0.03019 -2.01181 D5 -0.00167 0.00315 0.02657 0.00000 0.02683 0.02516 D6 2.12094 0.00424 0.03018 0.00000 0.02964 2.15059 D7 2.14204 0.00474 0.04237 0.00000 0.04163 2.18368 D8 -2.10082 0.00394 0.03998 0.00000 0.03827 -2.06254 D9 0.02180 0.00503 0.04359 0.00000 0.04109 0.06288 D10 0.52243 0.00252 -0.00233 0.00000 -0.00351 0.51892 D11 -2.62234 0.00120 -0.00874 0.00000 -0.00911 -2.63145 D12 2.66168 0.00579 0.03956 0.00000 0.03793 2.69961 D13 -0.48309 0.00447 0.03316 0.00000 0.03233 -0.45076 D14 -1.58236 -0.00145 -0.02006 0.00000 -0.01864 -1.60100 D15 1.55606 -0.00277 -0.02646 0.00000 -0.02424 1.53182 D16 2.11123 0.00249 0.03367 0.00000 0.03229 2.14352 D17 -0.99414 0.00969 0.10607 0.00000 0.10133 -0.89281 D18 -0.02816 -0.00060 -0.00848 0.00000 -0.00707 -0.03523 D19 -3.13353 0.00660 0.06393 0.00000 0.06197 -3.07156 D20 -2.05848 0.00204 0.02412 0.00000 0.02450 -2.03399 D21 1.11933 0.00924 0.09652 0.00000 0.09354 1.21287 D22 -3.13613 0.00114 0.01088 0.00000 0.01205 -3.12408 D23 -0.02548 -0.00314 -0.05102 0.00000 -0.04904 -0.07452 D24 0.00885 0.00253 0.01772 0.00000 0.01781 0.02666 D25 3.11951 -0.00174 -0.04418 0.00000 -0.04328 3.07622 D26 -0.88627 0.00950 0.08577 0.00000 0.08847 -0.79781 D27 2.22642 0.00540 0.02795 0.00000 0.02924 2.25565 D28 0.18152 -0.00121 -0.00775 0.00000 -0.00701 0.17451 D29 -3.12856 0.00231 0.02603 0.00000 0.02785 -3.10071 D30 0.00720 0.00156 0.01434 0.00000 0.01616 0.02336 D31 -0.02744 -0.00600 -0.05487 0.00000 -0.05669 -0.08413 D32 3.10832 -0.00676 -0.06655 0.00000 -0.06837 3.03995 D33 1.15787 -0.01193 -0.10677 0.00000 -0.10662 1.05125 D34 -1.94763 -0.00495 -0.03463 0.00000 -0.03867 -1.98630 Item Value Threshold Converged? Maximum Force 0.125282 0.000450 NO RMS Force 0.016390 0.000300 NO Maximum Displacement 0.518063 0.001800 NO RMS Displacement 0.147929 0.001200 NO Predicted change in Energy=-1.709064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009205 -0.330792 0.002852 2 6 0 0.656332 -1.802978 -0.060099 3 1 0 0.360586 0.223347 -0.852157 4 1 0 0.393091 0.161187 0.885032 5 1 0 1.296128 -1.925764 -0.918429 6 1 0 1.281171 -1.906798 0.815338 7 6 0 -1.522641 -0.122903 0.095699 8 6 0 -2.341330 -0.970950 0.669906 9 1 0 -1.897407 0.780659 -0.338247 10 1 0 -3.407977 -0.855632 0.733003 11 1 0 -1.825668 -1.918185 1.029168 12 6 0 -0.310251 -2.954257 -0.108383 13 6 0 -0.383459 -3.884755 -1.027791 14 1 0 -1.027798 -2.802316 0.732020 15 1 0 -1.129287 -4.653357 -1.006434 16 1 0 0.289787 -3.918266 -1.860451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609369 0.000000 3 H 1.077766 2.195635 0.000000 4 H 1.080579 2.195567 1.738604 0.000000 5 H 2.246968 1.077564 2.344847 2.902294 0.000000 6 H 2.182161 1.080552 2.857540 2.251690 1.733935 7 C 1.548674 2.755875 2.136554 2.091359 3.496315 8 C 2.525823 3.195490 3.323157 2.967334 4.082350 9 H 2.233124 3.643368 2.381855 2.669558 4.226110 10 H 3.533513 4.247950 4.228356 3.937658 5.099119 11 H 2.634369 2.712950 3.592387 3.044249 3.679511 12 C 2.645183 1.504013 3.331724 3.344780 2.072300 13 C 3.721164 2.520195 4.178630 4.542198 2.582754 14 H 2.777678 2.112445 3.686714 3.290090 2.982106 15 H 4.582510 3.494087 5.101545 5.392134 3.651047 16 H 4.052234 2.801796 4.263171 4.918362 2.422848 6 7 8 9 10 6 H 0.000000 7 C 3.400224 0.000000 8 C 3.744259 1.311163 0.000000 9 H 4.319322 1.070133 2.069196 0.000000 10 H 4.806229 2.120740 1.074716 2.471203 0.000000 11 H 3.114209 2.046026 1.136763 3.026339 1.928843 12 C 2.117322 3.086762 2.943556 4.064664 3.835109 13 C 3.174969 4.087969 3.899448 4.953140 4.628573 14 H 2.477949 2.798039 2.254579 3.839192 3.074871 15 H 4.083227 4.679149 4.223658 5.528563 4.758233 16 H 3.491231 4.638555 4.691712 5.401927 5.457031 11 12 13 14 15 11 H 0.000000 12 C 2.159619 0.000000 13 C 3.190367 1.310151 0.000000 14 H 1.227428 1.115454 2.164204 0.000000 15 H 3.479912 2.089080 1.071198 2.541432 0.000000 16 H 4.101874 2.087846 1.071311 3.114849 1.812036 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 0.964665 -1.135917 -0.105287 2 6 0 -0.595493 -1.111071 0.288869 3 1 0 1.076915 -1.758265 -0.978019 4 1 0 1.501542 -1.613583 0.701714 5 1 0 -1.189888 -1.711545 -0.379914 6 1 0 -0.676750 -1.558145 1.269234 7 6 0 1.756588 0.170497 -0.359321 8 6 0 1.483807 1.314417 0.220494 9 1 0 2.571852 0.094692 -1.048364 10 1 0 2.008875 2.236267 0.048703 11 1 0 0.555363 1.274687 0.875203 12 6 0 -1.255212 0.240312 0.313205 13 6 0 -2.306889 0.617157 -0.371234 14 1 0 -0.610650 0.897387 0.943308 15 1 0 -2.693919 1.614839 -0.323233 16 1 0 -2.828137 -0.048704 -1.028986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5427015 2.4410550 1.8602145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5495441296 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) = -231.637237697 A.U. after 13 cycles Convg = 0.2631D-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 -0.008044722 -0.003379107 -0.000021610 2 6 -0.004162928 0.002941729 -0.005577019 3 1 0.002265752 0.001599233 -0.002532000 4 1 0.007532660 0.001547338 0.000419062 5 1 0.005597002 0.012223687 -0.004166884 6 1 0.001278685 -0.001473816 0.003002616 7 6 0.011186901 -0.009394877 -0.007726176 8 6 0.020558656 -0.033841183 0.013750038 9 1 0.001462178 0.004965286 -0.001751276 10 1 0.003562745 0.000175057 0.002452006 11 1 -0.055973762 0.054885964 0.002317331 12 6 -0.017651047 0.020562079 0.031282605 13 6 -0.003064272 -0.003285940 0.001330095 14 1 0.033553884 -0.047443702 -0.033089519 15 1 -0.000910221 -0.001459355 0.001897978 16 1 0.002808490 0.001377606 -0.001587247 ------------------------------------------------------------------- Cartesian Forces: Max 0.055973762 RMS 0.017602427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039547570 RMS 0.008560032 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00473 0.00697 0.01324 0.01396 Eigenvalues --- 0.02217 0.02440 0.03069 0.03076 0.03216 Eigenvalues --- 0.03775 0.05343 0.05692 0.09028 0.09874 Eigenvalues --- 0.10690 0.12753 0.14477 0.15279 0.15929 Eigenvalues --- 0.15969 0.16000 0.16028 0.17646 0.18503 Eigenvalues --- 0.21319 0.22031 0.27590 0.28030 0.29796 Eigenvalues --- 0.31347 0.31348 0.31350 0.31617 0.32650 Eigenvalues --- 0.33742 0.33870 0.33875 0.33875 0.37236 Eigenvalues --- 0.58812 0.60536 RFO step: Lambda=-2.52317321D-02 EMin= 3.34057256D-03 Quartic linear search produced a step of 0.14856. Iteration 1 RMS(Cart)= 0.04802766 RMS(Int)= 0.00692645 Iteration 2 RMS(Cart)= 0.00782210 RMS(Int)= 0.00093016 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00092996 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04127 -0.01310 0.01788 -0.03841 -0.02123 3.02003 R2 2.03668 0.00357 -0.00831 0.00809 -0.00022 2.03646 R3 2.04200 0.00372 -0.00778 0.00878 0.00100 2.04300 R4 2.92657 -0.00845 0.00166 -0.03200 -0.03047 2.89610 R5 2.03630 0.00525 -0.00834 0.01348 0.00515 2.04145 R6 2.04195 0.00331 -0.00778 0.00742 -0.00036 2.04159 R7 2.84217 0.00969 -0.00669 0.02909 0.02183 2.86400 R8 2.47774 0.01047 -0.00282 0.01753 0.01519 2.49293 R9 2.02226 0.00439 -0.00526 0.01088 0.00562 2.02787 R10 2.03092 -0.00337 -0.00441 -0.01178 -0.01619 2.01473 R11 2.14817 -0.03955 0.00711 -0.10675 -0.09894 2.04923 R12 2.31950 0.03903 0.07451 0.18417 0.25923 2.57874 R13 2.47583 0.00131 -0.00295 0.00105 -0.00190 2.47393 R14 2.10790 -0.02425 0.00323 -0.06606 -0.06280 2.04510 R15 2.02427 0.00172 -0.00507 0.00301 -0.00206 2.02221 R16 2.02448 0.00296 -0.00504 0.00670 0.00166 2.02614 A1 1.88410 0.00115 -0.00257 -0.00442 -0.00654 1.87756 A2 1.88133 -0.00079 -0.00109 -0.01284 -0.01434 1.86699 A3 2.12101 -0.00747 0.01720 -0.02123 -0.00424 2.11677 A4 1.87313 -0.00193 -0.00162 -0.01511 -0.01723 1.85590 A5 1.87657 0.00243 -0.00386 0.01006 0.00628 1.88284 A6 1.81454 0.00703 -0.00949 0.04396 0.03414 1.84868 A7 1.95426 -0.01078 0.00439 -0.07310 -0.06784 1.88643 A8 1.86368 0.00321 -0.00444 0.00102 -0.00450 1.85918 A9 2.02981 -0.00161 0.00819 0.00125 0.00909 2.03890 A10 1.86613 0.00052 -0.00024 0.00429 0.00289 1.86902 A11 1.84293 0.01074 -0.00706 0.07475 0.06771 1.91064 A12 1.90085 -0.00198 -0.00133 -0.00770 -0.00848 1.89237 A13 2.16162 0.00773 0.00197 0.03682 0.03798 2.19961 A14 2.02131 -0.00700 0.00215 -0.03577 -0.03363 1.98768 A15 2.10022 -0.00073 -0.00413 -0.00135 -0.00537 2.09485 A16 2.18465 -0.00295 0.00426 -0.02419 -0.02011 2.16454 A17 1.97590 0.00692 -0.01660 0.05227 0.03586 2.01176 A18 2.11890 -0.00396 0.01184 -0.02884 -0.01751 2.10140 A19 2.52973 -0.00962 0.01445 -0.03976 -0.02811 2.50161 A20 2.21692 -0.00484 0.00739 -0.02374 -0.01632 2.20060 A21 1.85976 0.01567 -0.01392 0.09942 0.08539 1.94515 A22 2.20125 -0.01079 0.00585 -0.07466 -0.06911 2.13214 A23 2.13472 -0.00058 -0.00070 -0.00359 -0.00435 2.13037 A24 2.13238 -0.00161 -0.00094 -0.00965 -0.01064 2.12174 A25 2.01596 0.00221 0.00162 0.01355 0.01511 2.03107 A26 2.34432 -0.00805 0.00916 -0.03010 -0.02402 2.32030 D1 0.00644 0.00256 0.00063 0.03878 0.03911 0.04555 D2 2.04341 -0.00070 0.00014 0.00506 0.00559 2.04900 D3 -2.11435 -0.00186 0.00055 -0.00332 -0.00290 -2.11725 D4 -2.01181 0.00464 0.00449 0.06530 0.06944 -1.94237 D5 0.02516 0.00137 0.00399 0.03158 0.03592 0.06108 D6 2.15059 0.00021 0.00440 0.02320 0.02743 2.17802 D7 2.18368 0.00104 0.00618 0.03149 0.03830 2.22198 D8 -2.06254 -0.00223 0.00569 -0.00223 0.00478 -2.05776 D9 0.06288 -0.00339 0.00610 -0.01061 -0.00370 0.05918 D10 0.51892 0.00118 -0.00052 0.01787 0.01619 0.53511 D11 -2.63145 0.00072 -0.00135 -0.02171 -0.02462 -2.65607 D12 2.69961 -0.00089 0.00563 0.00404 0.00948 2.70909 D13 -0.45076 -0.00135 0.00480 -0.03555 -0.03133 -0.48208 D14 -1.60100 0.00111 -0.00277 0.01106 0.00850 -1.59250 D15 1.53182 0.00065 -0.00360 -0.02853 -0.03231 1.49951 D16 2.14352 -0.00304 0.00480 0.02218 0.02870 2.17222 D17 -0.89281 -0.00296 0.01505 0.01548 0.03253 -0.86028 D18 -0.03523 0.00361 -0.00105 0.05745 0.05706 0.02183 D19 -3.07156 0.00370 0.00921 0.05075 0.06089 -3.01067 D20 -2.03399 -0.00148 0.00364 0.01839 0.02243 -2.01156 D21 1.21287 -0.00139 0.01390 0.01169 0.02626 1.23913 D22 -3.12408 0.00029 0.00179 -0.04072 -0.04053 3.11858 D23 -0.07452 0.00040 -0.00729 -0.05112 -0.06084 -0.13536 D24 0.02666 0.00080 0.00265 0.00071 0.00268 0.02935 D25 3.07622 0.00090 -0.00643 -0.00968 -0.01762 3.05860 D26 -0.79781 0.00586 0.01314 0.11586 0.12778 -0.67002 D27 2.25565 0.00598 0.00434 0.10596 0.10797 2.36363 D28 0.17451 0.00109 -0.00104 0.00301 0.00137 0.17588 D29 -3.10071 -0.00184 0.00414 -0.03126 -0.02665 -3.12736 D30 0.02336 -0.00064 0.00240 -0.00857 -0.00569 0.01767 D31 -0.08413 -0.00037 -0.00842 -0.01273 -0.02163 -0.10576 D32 3.03995 0.00083 -0.01016 0.00996 -0.00067 3.03927 D33 1.05125 -0.00513 -0.01584 -0.09725 -0.11171 0.93954 D34 -1.98630 -0.00549 -0.00575 -0.10769 -0.11163 -2.09793 Item Value Threshold Converged? Maximum Force 0.039548 0.000450 NO RMS Force 0.008560 0.000300 NO Maximum Displacement 0.219539 0.001800 NO RMS Displacement 0.052016 0.001200 NO Predicted change in Energy=-1.402954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005641 -0.337213 -0.001887 2 6 0 0.647090 -1.799231 -0.073140 3 1 0 0.350382 0.211717 -0.862792 4 1 0 0.432409 0.152858 0.862110 5 1 0 1.293320 -1.840118 -0.937857 6 1 0 1.276736 -1.901340 0.798815 7 6 0 -1.509920 -0.137618 0.107448 8 6 0 -2.359798 -0.956175 0.697334 9 1 0 -1.857626 0.787519 -0.310611 10 1 0 -3.407832 -0.775363 0.772214 11 1 0 -1.941843 -1.903195 1.020448 12 6 0 -0.317069 -2.968061 -0.107280 13 6 0 -0.359294 -3.906401 -1.019199 14 1 0 -1.063821 -2.887961 0.671919 15 1 0 -1.078461 -4.698155 -0.986684 16 1 0 0.330567 -3.923023 -1.839810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598133 0.000000 3 H 1.077649 2.180710 0.000000 4 H 1.081107 2.175185 1.727854 0.000000 5 H 2.189264 1.080288 2.259379 2.820107 0.000000 6 H 2.168709 1.080363 2.843251 2.221851 1.737830 7 C 1.532552 2.728783 2.126998 2.103932 3.442284 8 C 2.543093 3.216480 3.338118 3.008907 4.098838 9 H 2.198203 3.608500 2.347711 2.649968 4.150467 10 H 3.527464 4.266769 4.215654 3.951851 5.114575 11 H 2.700030 2.812351 3.643314 3.144757 3.782224 12 C 2.652660 1.515563 3.335757 3.352845 2.134354 13 C 3.729236 2.519525 4.181746 4.543534 2.647126 14 H 2.846766 2.160477 3.736751 3.394327 3.040636 15 H 4.600317 3.495119 5.115055 5.406764 3.714312 16 H 4.042470 2.780612 4.248651 4.891171 2.465544 6 7 8 9 10 6 H 0.000000 7 C 3.369592 0.000000 8 C 3.758725 1.319202 0.000000 9 H 4.276098 1.073104 2.075716 0.000000 10 H 4.818061 2.109669 1.066150 2.453212 0.000000 11 H 3.226202 2.034057 1.084406 3.003124 1.866212 12 C 2.121112 3.079027 2.977890 4.064362 3.890276 13 C 3.162600 4.098414 3.956303 4.977949 4.722938 14 H 2.543173 2.842889 2.326371 3.886470 3.157138 15 H 4.069047 4.709754 4.298856 5.581828 4.889580 16 H 3.456123 4.637725 4.741028 5.414411 5.541305 11 12 13 14 15 11 H 0.000000 12 C 2.246241 0.000000 13 C 3.267637 1.309145 0.000000 14 H 1.364610 1.082223 2.096058 0.000000 15 H 3.547648 2.084778 1.070109 2.455195 0.000000 16 H 4.174281 2.081597 1.072188 3.053597 1.820443 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 0.955534 -1.139606 -0.092333 2 6 0 -0.595027 -1.098854 0.292537 3 1 0 1.059290 -1.772117 -0.958643 4 1 0 1.467983 -1.643583 0.715253 5 1 0 -1.126132 -1.750737 -0.385695 6 1 0 -0.678220 -1.531395 1.279032 7 6 0 1.744971 0.147944 -0.352567 8 6 0 1.521552 1.321579 0.206859 9 1 0 2.571668 0.022330 -1.025133 10 1 0 2.104815 2.193594 0.016938 11 1 0 0.621542 1.383681 0.808575 12 6 0 -1.259946 0.262962 0.308983 13 6 0 -2.327521 0.607979 -0.365635 14 1 0 -0.680136 0.979626 0.875920 15 1 0 -2.736651 1.595516 -0.315468 16 1 0 -2.841530 -0.088935 -0.997848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5577201 2.4179573 1.8409063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3426454552 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) = -231.655363108 A.U. after 11 cycles Convg = 0.9830D-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 -0.004172958 -0.007117568 0.001138395 2 6 -0.006904326 0.004176071 -0.000666354 3 1 0.000652925 0.001719092 -0.003627158 4 1 0.002905207 0.002912062 0.001519639 5 1 0.001248344 -0.000028988 -0.001694904 6 1 0.002279346 -0.002174150 0.002670970 7 6 0.001663163 -0.004662445 -0.000196003 8 6 0.019280857 -0.009054891 -0.004895199 9 1 -0.000725171 0.002835300 0.000158651 10 1 -0.003259511 0.001366459 0.001779325 11 1 -0.030495308 0.024850298 0.010765510 12 6 -0.006416212 0.018491170 0.008106849 13 6 0.002903295 -0.003841491 -0.002357873 14 1 0.021356093 -0.027137623 -0.011349450 15 1 -0.001825198 -0.001587363 0.000175520 16 1 0.001509453 -0.000745935 -0.001527917 ------------------------------------------------------------------- Cartesian Forces: Max 0.030495308 RMS 0.009345258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025791509 RMS 0.004172011 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.81D-02 DEPred=-1.40D-02 R= 1.29D+00 SS= 1.41D+00 RLast= 4.43D-01 DXNew= 8.4853D-01 1.3281D+00 Trust test= 1.29D+00 RLast= 4.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00463 0.00641 0.01319 0.01446 Eigenvalues --- 0.02199 0.02386 0.03071 0.03092 0.03186 Eigenvalues --- 0.03748 0.05401 0.05723 0.07096 0.09422 Eigenvalues --- 0.10284 0.10817 0.13059 0.15506 0.15943 Eigenvalues --- 0.15991 0.16008 0.16091 0.17527 0.18735 Eigenvalues --- 0.21392 0.22123 0.27708 0.28322 0.29896 Eigenvalues --- 0.31345 0.31347 0.31349 0.31897 0.32776 Eigenvalues --- 0.33767 0.33875 0.33875 0.34200 0.38271 Eigenvalues --- 0.59590 0.61118 RFO step: Lambda=-8.52320935D-03 EMin= 3.40916720D-03 Quartic linear search produced a step of 0.77228. Iteration 1 RMS(Cart)= 0.05205139 RMS(Int)= 0.02034821 Iteration 2 RMS(Cart)= 0.02615643 RMS(Int)= 0.00230251 Iteration 3 RMS(Cart)= 0.00018379 RMS(Int)= 0.00229886 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00229886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02003 -0.00547 -0.01640 -0.00383 -0.02257 2.99746 R2 2.03646 0.00398 -0.00017 0.01095 0.01078 2.04724 R3 2.04300 0.00368 0.00077 0.00956 0.01033 2.05333 R4 2.89610 -0.00410 -0.02353 -0.01383 -0.03831 2.85779 R5 2.04145 0.00210 0.00397 -0.00106 0.00292 2.04436 R6 2.04159 0.00369 -0.00028 0.01002 0.00975 2.05134 R7 2.86400 -0.00207 0.01686 -0.03289 -0.01738 2.84662 R8 2.49293 -0.00201 0.01173 -0.01218 0.00051 2.49344 R9 2.02787 0.00262 0.00434 0.00428 0.00862 2.03649 R10 2.01473 0.00356 -0.01250 0.01784 0.00534 2.02007 R11 2.04923 -0.01086 -0.07641 0.00086 -0.07329 1.97594 R12 2.57874 0.02579 0.20020 0.17881 0.38105 2.95979 R13 2.47393 0.00693 -0.00147 0.01636 0.01489 2.48882 R14 2.04510 -0.00572 -0.04850 0.00103 -0.04711 1.99800 R15 2.02221 0.00241 -0.00159 0.00616 0.00457 2.02678 R16 2.02614 0.00215 0.00128 0.00362 0.00490 2.03104 A1 1.87756 0.00017 -0.00505 -0.00036 -0.00405 1.87351 A2 1.86699 0.00099 -0.01107 0.01555 0.00303 1.87003 A3 2.11677 -0.00183 -0.00328 0.00157 -0.00202 2.11475 A4 1.85590 -0.00067 -0.01330 0.00034 -0.01316 1.84274 A5 1.88284 -0.00005 0.00485 -0.00938 -0.00373 1.87911 A6 1.84868 0.00148 0.02637 -0.00755 0.01809 1.86677 A7 1.88643 -0.00155 -0.05239 0.02651 -0.02368 1.86274 A8 1.85918 0.00213 -0.00348 0.02377 0.01755 1.87673 A9 2.03890 0.00132 0.00702 0.00871 0.01598 2.05488 A10 1.86902 -0.00004 0.00223 -0.00400 -0.00247 1.86655 A11 1.91064 -0.00039 0.05229 -0.05474 -0.00310 1.90754 A12 1.89237 -0.00149 -0.00655 0.00081 -0.00524 1.88713 A13 2.19961 0.00268 0.02933 0.00410 0.03245 2.23205 A14 1.98768 -0.00123 -0.02597 0.00788 -0.01838 1.96930 A15 2.09485 -0.00144 -0.00415 -0.01202 -0.01593 2.07891 A16 2.16454 -0.00320 -0.01553 -0.02434 -0.04194 2.12259 A17 2.01176 0.00622 0.02770 0.04742 0.07729 2.08906 A18 2.10140 -0.00282 -0.01352 -0.01489 -0.03080 2.07060 A19 2.50161 -0.00907 -0.02171 -0.07106 -0.09472 2.40689 A20 2.20060 -0.00376 -0.01260 -0.00963 -0.02504 2.17556 A21 1.94515 0.00572 0.06594 0.00782 0.07331 2.01846 A22 2.13214 -0.00178 -0.05337 0.01311 -0.04300 2.08914 A23 2.13037 -0.00066 -0.00336 -0.00591 -0.00934 2.12103 A24 2.12174 0.00083 -0.00822 0.01173 0.00343 2.12517 A25 2.03107 -0.00017 0.01167 -0.00582 0.00577 2.03684 A26 2.32030 -0.00506 -0.01855 -0.05099 -0.07268 2.24762 D1 0.04555 0.00018 0.03020 0.01647 0.04664 0.09219 D2 2.04900 0.00044 0.00431 0.03632 0.04093 2.08993 D3 -2.11725 0.00102 -0.00224 0.06142 0.05889 -2.05836 D4 -1.94237 0.00039 0.05363 0.00876 0.06223 -1.88013 D5 0.06108 0.00066 0.02774 0.02861 0.05652 0.11760 D6 2.17802 0.00123 0.02118 0.05371 0.07448 2.25249 D7 2.22198 -0.00120 0.02958 0.00406 0.03591 2.25789 D8 -2.05776 -0.00094 0.00369 0.02391 0.03020 -2.02756 D9 0.05918 -0.00036 -0.00286 0.04901 0.04815 0.10733 D10 0.53511 0.00088 0.01250 -0.03702 -0.02690 0.50820 D11 -2.65607 0.00093 -0.01901 -0.03828 -0.06111 -2.71718 D12 2.70909 -0.00041 0.00732 -0.04526 -0.03781 2.67128 D13 -0.48208 -0.00035 -0.02419 -0.04653 -0.07202 -0.55410 D14 -1.59250 -0.00049 0.00656 -0.05271 -0.04600 -1.63850 D15 1.49951 -0.00044 -0.02495 -0.05397 -0.08021 1.41930 D16 2.17222 -0.00124 0.02217 0.02609 0.05354 2.22577 D17 -0.86028 -0.00303 0.02512 -0.09099 -0.06238 -0.92266 D18 0.02183 0.00019 0.04407 0.02948 0.07619 0.09802 D19 -3.01067 -0.00161 0.04703 -0.08761 -0.03973 -3.05040 D20 -2.01156 0.00129 0.01732 0.06383 0.08372 -1.92784 D21 1.23913 -0.00050 0.02028 -0.05326 -0.03221 1.20692 D22 3.11858 0.00033 -0.03130 -0.02488 -0.06010 3.05847 D23 -0.13536 0.00220 -0.04698 0.05807 0.00517 -0.13019 D24 0.02935 0.00026 0.00207 -0.02409 -0.02406 0.00529 D25 3.05860 0.00213 -0.01361 0.05885 0.04121 3.09981 D26 -0.67002 0.00219 0.09869 -0.00814 0.08575 -0.58427 D27 2.36363 0.00393 0.08339 0.07070 0.14802 2.51165 D28 0.17588 -0.00019 0.00106 -0.03440 -0.03359 0.14228 D29 -3.12736 -0.00103 -0.02058 -0.04243 -0.06047 3.09535 D30 0.01767 -0.00072 -0.00439 -0.04339 -0.04525 -0.02758 D31 -0.10576 0.00135 -0.01671 0.08585 0.06661 -0.03915 D32 3.03927 0.00165 -0.00052 0.08488 0.08183 3.12111 D33 0.93954 -0.00248 -0.08627 0.04756 -0.03262 0.90692 D34 -2.09793 -0.00402 -0.08621 -0.06256 -0.14321 -2.24114 Item Value Threshold Converged? Maximum Force 0.025792 0.000450 NO RMS Force 0.004172 0.000300 NO Maximum Displacement 0.258166 0.001800 NO RMS Displacement 0.070074 0.001200 NO Predicted change in Energy=-9.008680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008791 -0.345419 -0.014837 2 6 0 0.612491 -1.803564 -0.076569 3 1 0 0.313513 0.180926 -0.905197 4 1 0 0.465011 0.169702 0.816310 5 1 0 1.259576 -1.829880 -0.943140 6 1 0 1.246823 -1.925869 0.795796 7 6 0 -1.499564 -0.135297 0.128112 8 6 0 -2.376046 -0.924429 0.719767 9 1 0 -1.825418 0.819771 -0.250073 10 1 0 -3.401118 -0.641373 0.828467 11 1 0 -2.078459 -1.868550 1.056518 12 6 0 -0.339667 -2.969578 -0.130794 13 6 0 -0.298717 -3.928472 -1.032681 14 1 0 -1.077367 -2.993634 0.626236 15 1 0 -0.976736 -4.758836 -0.999566 16 1 0 0.424952 -3.927257 -1.827323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586188 0.000000 3 H 1.083355 2.171224 0.000000 4 H 1.086574 2.170890 1.728197 0.000000 5 H 2.161973 1.081831 2.222570 2.779448 0.000000 6 H 2.175205 1.085521 2.864093 2.236754 1.741631 7 C 1.512280 2.699220 2.110681 2.103853 3.410579 8 C 2.545347 3.215335 3.331072 3.045988 4.099128 9 H 2.170975 3.585441 2.326442 2.608797 4.125310 10 H 3.508081 4.275375 4.180938 3.950309 5.125740 11 H 2.784107 2.920499 3.710822 3.268242 3.891350 12 C 2.647478 1.506364 3.309383 3.376328 2.125181 13 C 3.736086 2.501936 4.156709 4.560382 2.615412 14 H 2.926751 2.183076 3.789151 3.524451 3.046074 15 H 4.624377 3.480115 5.106359 5.446699 3.685520 16 H 4.037673 2.758692 4.211876 4.876010 2.424328 6 7 8 9 10 6 H 0.000000 7 C 3.345832 0.000000 8 C 3.759500 1.319471 0.000000 9 H 4.251005 1.077663 2.070269 0.000000 10 H 4.822276 2.088664 1.068976 2.404376 0.000000 11 H 3.335979 2.049688 1.045621 2.999713 1.818625 12 C 2.113019 3.073360 3.008808 4.071959 3.963988 13 C 3.121288 4.144594 4.051006 5.048674 4.888127 14 H 2.563343 2.931974 2.444775 3.983661 3.312680 15 H 4.024083 4.787706 4.429092 5.692351 5.115939 16 H 3.400262 4.680433 4.832208 5.485085 5.699918 11 12 13 14 15 11 H 0.000000 12 C 2.375998 0.000000 13 C 3.431547 1.317025 0.000000 14 H 1.566251 1.057296 2.057237 0.000000 15 H 3.714165 2.088556 1.072526 2.401936 0.000000 16 H 4.338418 2.092845 1.074781 3.024659 1.827960 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 0.933703 -1.141372 -0.083658 2 6 0 -0.599878 -1.052836 0.311667 3 1 0 1.004551 -1.768459 -0.964226 4 1 0 1.437133 -1.690757 0.707150 5 1 0 -1.131874 -1.719977 -0.353360 6 1 0 -0.702973 -1.456701 1.313975 7 6 0 1.748639 0.106103 -0.341874 8 6 0 1.581254 1.305967 0.180920 9 1 0 2.598858 -0.074264 -0.979019 10 1 0 2.265302 2.103456 -0.016055 11 1 0 0.739666 1.501581 0.769808 12 6 0 -1.253909 0.303846 0.283542 13 6 0 -2.368181 0.584776 -0.359912 14 1 0 -0.761857 1.060624 0.834039 15 1 0 -2.813030 1.559513 -0.311865 16 1 0 -2.885539 -0.153928 -0.944557 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7187612 2.3601253 1.8161556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2160817541 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) = -231.665982083 A.U. after 11 cycles Convg = 0.7355D-08 -V/T = 2.0014 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 0.005384516 -0.004848371 -0.001285755 2 6 -0.002203429 0.006967696 0.001756426 3 1 -0.000558768 -0.000130820 -0.001019814 4 1 -0.000222354 0.001369009 -0.000332122 5 1 0.001300661 -0.002541652 -0.000130143 6 1 -0.000079864 -0.000579392 0.000400056 7 6 -0.004242041 0.000150713 0.003604398 8 6 0.003072575 0.018757899 -0.011238079 9 1 -0.001161307 -0.000482761 0.000963721 10 1 -0.002833171 -0.000190678 -0.000034418 11 1 -0.007840616 -0.007159814 0.014095290 12 6 0.005885712 -0.001421990 -0.011511239 13 6 0.002331403 0.001608208 0.001682063 14 1 0.002403451 -0.010801475 0.004431337 15 1 -0.000531294 -0.000373766 -0.000888739 16 1 -0.000705473 -0.000322807 -0.000492983 ------------------------------------------------------------------- Cartesian Forces: Max 0.018757899 RMS 0.005179034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017579897 RMS 0.003204051 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.06D-02 DEPred=-9.01D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.75D-01 DXNew= 1.4270D+00 1.7260D+00 Trust test= 1.18D+00 RLast= 5.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00448 0.00655 0.01286 0.01465 Eigenvalues --- 0.02166 0.02309 0.03074 0.03092 0.03171 Eigenvalues --- 0.03658 0.04352 0.05385 0.05750 0.09554 Eigenvalues --- 0.10373 0.10839 0.13145 0.15510 0.15991 Eigenvalues --- 0.15999 0.16026 0.16093 0.17787 0.18696 Eigenvalues --- 0.21469 0.22135 0.27813 0.28484 0.30484 Eigenvalues --- 0.31347 0.31349 0.31487 0.31807 0.32763 Eigenvalues --- 0.33874 0.33875 0.33944 0.34100 0.46222 Eigenvalues --- 0.60272 0.61038 RFO step: Lambda=-4.98689226D-03 EMin= 3.67148573D-03 Quartic linear search produced a step of 0.42849. Iteration 1 RMS(Cart)= 0.05290001 RMS(Int)= 0.01166852 Iteration 2 RMS(Cart)= 0.01397522 RMS(Int)= 0.00136059 Iteration 3 RMS(Cart)= 0.00005829 RMS(Int)= 0.00136000 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00136000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99746 -0.00134 -0.00967 -0.01055 -0.02202 2.97544 R2 2.04724 0.00061 0.00462 0.00006 0.00468 2.05193 R3 2.05333 0.00030 0.00443 -0.00076 0.00366 2.05699 R4 2.85779 0.00463 -0.01642 0.01503 -0.00232 2.85548 R5 2.04436 0.00094 0.00125 0.00412 0.00537 2.04974 R6 2.05134 0.00034 0.00418 -0.00101 0.00317 2.05450 R7 2.84662 0.00175 -0.00745 0.01265 0.00430 2.85092 R8 2.49344 -0.00340 0.00022 -0.00183 -0.00124 2.49220 R9 2.03649 -0.00041 0.00369 -0.00175 0.00194 2.03843 R10 2.02007 0.00266 0.00229 0.00410 0.00639 2.02646 R11 1.97594 0.01758 -0.03141 0.05562 0.02576 2.00170 R12 2.95979 0.01329 0.16327 0.13923 0.30420 3.26399 R13 2.48882 -0.00084 0.00638 -0.00479 0.00159 2.49041 R14 1.99800 0.01127 -0.02018 0.03217 0.01249 2.01049 R15 2.02678 0.00060 0.00196 0.00027 0.00222 2.02900 R16 2.03104 -0.00011 0.00210 -0.00140 0.00070 2.03174 A1 1.87351 -0.00116 -0.00173 -0.00370 -0.00412 1.86939 A2 1.87003 0.00091 0.00130 0.00384 0.00469 1.87471 A3 2.11475 0.00210 -0.00087 0.00280 0.00032 2.11506 A4 1.84274 0.00016 -0.00564 -0.00091 -0.00671 1.83602 A5 1.87911 -0.00064 -0.00160 0.00228 0.00144 1.88056 A6 1.86677 -0.00156 0.00775 -0.00476 0.00317 1.86995 A7 1.86274 0.00071 -0.01015 0.00218 -0.00655 1.85619 A8 1.87673 0.00024 0.00752 0.00084 0.00725 1.88397 A9 2.05488 0.00233 0.00685 0.00566 0.01185 2.06673 A10 1.86655 -0.00015 -0.00106 -0.00500 -0.00609 1.86047 A11 1.90754 -0.00264 -0.00133 -0.00617 -0.00762 1.89992 A12 1.88713 -0.00063 -0.00224 0.00155 -0.00045 1.88668 A13 2.23205 0.00204 0.01390 0.01715 0.03015 2.26220 A14 1.96930 0.00057 -0.00788 -0.00012 -0.00782 1.96147 A15 2.07891 -0.00256 -0.00683 -0.01584 -0.02219 2.05673 A16 2.12259 0.00001 -0.01797 -0.00550 -0.02469 2.09791 A17 2.08906 0.00131 0.03312 0.02245 0.05713 2.14619 A18 2.07060 -0.00130 -0.01320 -0.01735 -0.03188 2.03872 A19 2.40689 -0.00592 -0.04059 -0.05018 -0.08988 2.31701 A20 2.17556 -0.00119 -0.01073 -0.00572 -0.01832 2.15724 A21 2.01846 -0.00024 0.03141 0.00748 0.03836 2.05682 A22 2.08914 0.00143 -0.01843 -0.00180 -0.02178 2.06737 A23 2.12103 0.00039 -0.00400 0.00299 -0.00113 2.11990 A24 2.12517 0.00054 0.00147 0.00079 0.00215 2.12733 A25 2.03684 -0.00092 0.00247 -0.00327 -0.00091 2.03593 A26 2.24762 -0.00187 -0.03114 -0.03351 -0.06440 2.18322 D1 0.09219 0.00008 0.01998 0.06334 0.08344 0.17564 D2 2.08993 0.00036 0.01754 0.05903 0.07667 2.16660 D3 -2.05836 0.00136 0.02523 0.06578 0.09072 -1.96764 D4 -1.88013 0.00000 0.02667 0.06431 0.09088 -1.78925 D5 0.11760 0.00029 0.02422 0.06000 0.08411 0.20171 D6 2.25249 0.00129 0.03191 0.06675 0.09816 2.35065 D7 2.25789 -0.00026 0.01539 0.06528 0.08186 2.33974 D8 -2.02756 0.00003 0.01294 0.06097 0.07509 -1.95248 D9 0.10733 0.00103 0.02063 0.06772 0.08913 0.19647 D10 0.50820 0.00066 -0.01153 -0.03173 -0.04476 0.46344 D11 -2.71718 0.00117 -0.02619 -0.01569 -0.04413 -2.76131 D12 2.67128 0.00009 -0.01620 -0.03257 -0.04896 2.62232 D13 -0.55410 0.00060 -0.03086 -0.01654 -0.04833 -0.60243 D14 -1.63850 -0.00076 -0.01971 -0.03482 -0.05448 -1.69298 D15 1.41930 -0.00025 -0.03437 -0.01879 -0.05386 1.36544 D16 2.22577 -0.00121 0.02294 -0.07035 -0.04456 2.18121 D17 -0.92266 -0.00156 -0.02673 -0.07719 -0.10252 -1.02517 D18 0.09802 -0.00169 0.03265 -0.07230 -0.03802 0.06000 D19 -3.05040 -0.00203 -0.01703 -0.07914 -0.09598 3.13680 D20 -1.92784 0.00025 0.03587 -0.06391 -0.02654 -1.95438 D21 1.20692 -0.00009 -0.01380 -0.07074 -0.08450 1.12242 D22 3.05847 0.00157 -0.02575 0.02904 0.00105 3.05952 D23 -0.13019 0.00199 0.00221 0.01872 0.01783 -0.11236 D24 0.00529 0.00088 -0.01031 0.01134 -0.00039 0.00490 D25 3.09981 0.00130 0.01766 0.00102 0.01640 3.11621 D26 -0.58427 0.00088 0.03674 -0.00027 0.03333 -0.55094 D27 2.51165 0.00132 0.06343 -0.01000 0.04968 2.56133 D28 0.14228 -0.00079 -0.01439 0.00994 -0.00462 0.13767 D29 3.09535 0.00039 -0.02591 0.01278 -0.01141 3.08394 D30 -0.02758 -0.00068 -0.01939 -0.02082 -0.03849 -0.06607 D31 -0.03915 0.00076 0.02854 0.01984 0.04666 0.00751 D32 3.12111 -0.00031 0.03506 -0.01376 0.01958 3.14068 D33 0.90692 -0.00172 -0.01398 0.00696 -0.00323 0.90369 D34 -2.24114 -0.00206 -0.06136 0.00047 -0.05814 -2.29928 Item Value Threshold Converged? Maximum Force 0.017580 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.184974 0.001800 NO RMS Displacement 0.059957 0.001200 NO Predicted change in Energy=-3.568016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012497 -0.360047 -0.042277 2 6 0 0.599381 -1.810789 -0.052982 3 1 0 0.281309 0.117421 -0.972188 4 1 0 0.495070 0.201804 0.739745 5 1 0 1.281475 -1.848320 -0.895512 6 1 0 1.205270 -1.925378 0.842432 7 6 0 -1.495847 -0.137855 0.140992 8 6 0 -2.389678 -0.890609 0.752299 9 1 0 -1.817449 0.820083 -0.236500 10 1 0 -3.400624 -0.549049 0.858482 11 1 0 -2.168173 -1.853598 1.133886 12 6 0 -0.342353 -2.986529 -0.135264 13 6 0 -0.261139 -3.922732 -1.059226 14 1 0 -1.074239 -3.091518 0.629726 15 1 0 -0.917131 -4.772729 -1.054931 16 1 0 0.457109 -3.871911 -1.857654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574536 0.000000 3 H 1.085832 2.159654 0.000000 4 H 1.088513 2.165601 1.727290 0.000000 5 H 2.148797 1.084675 2.206887 2.737792 0.000000 6 H 2.171619 1.087197 2.884368 2.244957 1.741320 7 C 1.511054 2.688181 2.112492 2.106567 3.422507 8 C 2.561999 3.229502 3.335289 3.084687 4.136407 9 H 2.165244 3.577182 2.332328 2.585162 4.142221 10 H 3.510910 4.292178 4.165593 3.969169 5.165912 11 H 2.874194 3.011618 3.784234 3.387165 4.002319 12 C 2.648747 1.508642 3.274738 3.410628 2.123751 13 C 3.713318 2.492655 4.077336 4.562888 2.590299 14 H 3.006629 2.215257 3.834180 3.649768 3.069412 15 H 4.616881 3.475169 5.035541 5.473678 3.662165 16 H 3.981120 2.743230 4.090200 4.831468 2.387514 6 7 8 9 10 6 H 0.000000 7 C 3.314105 0.000000 8 C 3.741994 1.318813 0.000000 9 H 4.223562 1.078690 2.057094 0.000000 10 H 4.807160 2.076546 1.072357 2.362192 0.000000 11 H 3.386770 2.093235 1.059255 3.024820 1.815662 12 C 2.115908 3.085743 3.061403 4.083681 4.035078 13 C 3.123472 4.158163 4.123842 5.058980 4.991564 14 H 2.569297 3.023365 2.566983 4.074718 3.453772 15 H 4.026409 4.821535 4.528280 5.723630 5.260071 16 H 3.411627 4.663882 4.878956 5.460454 5.770694 11 12 13 14 15 11 H 0.000000 12 C 2.495575 0.000000 13 C 3.567610 1.317869 0.000000 14 H 1.727228 1.063903 2.050514 0.000000 15 H 3.857117 2.089657 1.073703 2.385209 0.000000 16 H 4.462623 2.095154 1.075151 3.023425 1.828762 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 0.894456 -1.151389 -0.096457 2 6 0 -0.609743 -1.019158 0.349706 3 1 0 0.907544 -1.750207 -1.002148 4 1 0 1.404408 -1.755068 0.652129 5 1 0 -1.173487 -1.709318 -0.268672 6 1 0 -0.689139 -1.381814 1.371555 7 6 0 1.748643 0.071021 -0.340104 8 6 0 1.648984 1.282210 0.172105 9 1 0 2.593142 -0.138401 -0.977708 10 1 0 2.389393 2.025028 -0.051420 11 1 0 0.842380 1.582311 0.789639 12 6 0 -1.261630 0.339720 0.282683 13 6 0 -2.377924 0.581474 -0.374752 14 1 0 -0.823481 1.129384 0.845130 15 1 0 -2.840313 1.550344 -0.356703 16 1 0 -2.867160 -0.175522 -0.960887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7545545 2.3171788 1.8019642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5920070273 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) = -231.670860479 A.U. after 11 cycles Convg = 0.4500D-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 0.004418092 -0.002342905 -0.002111533 2 6 -0.000192673 0.003970880 0.003423602 3 1 -0.002386927 -0.000282763 0.000001055 4 1 -0.001058670 0.000469520 -0.000772174 5 1 0.000147187 -0.002963977 0.001506322 6 1 -0.001264481 -0.000616628 -0.000046064 7 6 -0.003036258 0.001005003 0.003723403 8 6 0.000634215 0.008952671 -0.005925868 9 1 -0.000453744 -0.000815253 0.000661875 10 1 -0.001350009 -0.000875215 -0.000190474 11 1 -0.002930873 -0.000091662 0.006862904 12 6 0.005875616 -0.005087068 -0.009098391 13 6 -0.000708538 0.002161862 -0.000340137 14 1 0.002306220 -0.002786404 0.002774701 15 1 0.000470067 -0.000091851 -0.000644573 16 1 -0.000469225 -0.000606209 0.000175351 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098391 RMS 0.003053945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007739479 RMS 0.001804765 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.88D-03 DEPred=-3.57D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4664D+00 Trust test= 1.37D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00401 0.00649 0.01264 0.01472 Eigenvalues --- 0.02104 0.02272 0.03025 0.03099 0.03142 Eigenvalues --- 0.03213 0.04038 0.05369 0.05698 0.09739 Eigenvalues --- 0.10452 0.10886 0.13216 0.15417 0.15973 Eigenvalues --- 0.15999 0.16012 0.16144 0.18291 0.18678 Eigenvalues --- 0.21430 0.22863 0.27918 0.28469 0.30670 Eigenvalues --- 0.31347 0.31349 0.31496 0.32327 0.32861 Eigenvalues --- 0.33874 0.33875 0.34016 0.34213 0.42195 Eigenvalues --- 0.59686 0.61045 RFO step: Lambda=-4.17726174D-03 EMin= 3.32861134D-03 Quartic linear search produced a step of 1.07352. Iteration 1 RMS(Cart)= 0.11017866 RMS(Int)= 0.02674754 Iteration 2 RMS(Cart)= 0.02993634 RMS(Int)= 0.00221711 Iteration 3 RMS(Cart)= 0.00062660 RMS(Int)= 0.00214632 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00214632 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00214632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97544 0.00117 -0.02364 0.00501 -0.02121 2.95423 R2 2.05193 -0.00077 0.00503 -0.00470 0.00033 2.05225 R3 2.05699 -0.00081 0.00393 -0.00413 -0.00019 2.05680 R4 2.85548 0.00288 -0.00249 0.00308 -0.00033 2.85515 R5 2.04974 -0.00097 0.00577 -0.00594 -0.00017 2.04957 R6 2.05450 -0.00068 0.00340 -0.00376 -0.00036 2.05414 R7 2.85092 -0.00048 0.00462 -0.00518 -0.00214 2.84878 R8 2.49220 -0.00342 -0.00134 -0.00338 -0.00361 2.48858 R9 2.03843 -0.00082 0.00208 -0.00201 0.00007 2.03850 R10 2.02646 0.00098 0.00686 -0.00202 0.00484 2.03130 R11 2.00170 0.00671 0.02766 -0.01539 0.01474 2.01644 R12 3.26399 0.00774 0.32657 0.09078 0.41943 3.68342 R13 2.49041 -0.00052 0.00171 -0.00035 0.00136 2.49177 R14 2.01049 0.00564 0.01340 -0.00354 0.00954 2.02002 R15 2.02900 -0.00022 0.00239 -0.00220 0.00019 2.02919 R16 2.03174 -0.00047 0.00075 -0.00159 -0.00084 2.03090 A1 1.86939 -0.00012 -0.00442 0.01484 0.01277 1.88217 A2 1.87471 0.00058 0.00503 0.00181 0.00949 1.88420 A3 2.11506 0.00249 0.00034 0.00123 -0.00724 2.10782 A4 1.83602 0.00049 -0.00721 0.00835 0.00004 1.83606 A5 1.88056 -0.00140 0.00155 -0.01242 -0.00763 1.87293 A6 1.86995 -0.00222 0.00341 -0.01242 -0.00673 1.86322 A7 1.85619 0.00204 -0.00703 0.01259 0.00898 1.86517 A8 1.88397 0.00020 0.00778 0.01219 0.02132 1.90529 A9 2.06673 0.00082 0.01272 -0.01344 -0.00960 2.05713 A10 1.86047 -0.00020 -0.00653 0.00204 -0.00564 1.85482 A11 1.89992 -0.00299 -0.00818 -0.01580 -0.02191 1.87801 A12 1.88668 0.00006 -0.00048 0.00392 0.00653 1.89321 A13 2.26220 -0.00010 0.03236 -0.00244 0.02554 2.28774 A14 1.96147 0.00090 -0.00840 0.00153 -0.00472 1.95675 A15 2.05673 -0.00079 -0.02382 0.00172 -0.01998 2.03675 A16 2.09791 0.00155 -0.02650 0.01555 -0.01081 2.08709 A17 2.14619 -0.00113 0.06133 -0.01355 0.04717 2.19336 A18 2.03872 -0.00042 -0.03422 -0.00192 -0.03601 2.00271 A19 2.31701 -0.00100 -0.09649 -0.01757 -0.11170 2.20532 A20 2.15724 0.00120 -0.01967 0.01691 -0.00255 2.15469 A21 2.05682 -0.00382 0.04118 -0.03915 -0.00006 2.05675 A22 2.06737 0.00264 -0.02338 0.02441 0.00131 2.06868 A23 2.11990 0.00062 -0.00121 0.00455 0.00324 2.12314 A24 2.12733 0.00032 0.00231 0.00005 0.00225 2.12958 A25 2.03593 -0.00094 -0.00098 -0.00439 -0.00548 2.03045 A26 2.18322 0.00121 -0.06914 -0.01384 -0.08633 2.09689 D1 0.17564 0.00040 0.08958 0.12196 0.21183 0.38747 D2 2.16660 0.00125 0.08231 0.13610 0.22002 2.38662 D3 -1.96764 0.00212 0.09739 0.14192 0.24012 -1.72752 D4 -1.78925 -0.00038 0.09756 0.10461 0.20115 -1.58811 D5 0.20171 0.00048 0.09029 0.11875 0.20933 0.41104 D6 2.35065 0.00134 0.10537 0.12457 0.22943 2.58009 D7 2.33974 0.00026 0.08787 0.11938 0.20739 2.54713 D8 -1.95248 0.00112 0.08061 0.13352 0.21558 -1.73690 D9 0.19647 0.00198 0.09569 0.13935 0.23568 0.43214 D10 0.46344 0.00030 -0.04805 -0.04370 -0.09149 0.37195 D11 -2.76131 0.00042 -0.04738 -0.03153 -0.07888 -2.84020 D12 2.62232 0.00078 -0.05256 -0.03348 -0.08634 2.53598 D13 -0.60243 0.00090 -0.05188 -0.02131 -0.07374 -0.67617 D14 -1.69298 -0.00037 -0.05849 -0.03562 -0.09297 -1.78595 D15 1.36544 -0.00025 -0.05782 -0.02345 -0.08036 1.28508 D16 2.18121 -0.00095 -0.04783 -0.17058 -0.21695 1.96426 D17 -1.02517 -0.00045 -0.11005 -0.12988 -0.23755 -1.26272 D18 0.06000 -0.00178 -0.04082 -0.16442 -0.20409 -0.14410 D19 3.13680 -0.00129 -0.10304 -0.12372 -0.22470 2.91210 D20 -1.95438 -0.00002 -0.02849 -0.16064 -0.18950 -2.14388 D21 1.12242 0.00048 -0.09071 -0.11993 -0.21010 0.91232 D22 3.05952 0.00068 0.00112 0.01541 0.01572 3.07524 D23 -0.11236 0.00101 0.01915 0.01879 0.03835 -0.07401 D24 0.00490 0.00048 -0.00041 0.00271 0.00192 0.00682 D25 3.11621 0.00081 0.01761 0.00608 0.02455 3.14076 D26 -0.55094 -0.00069 0.03578 -0.08547 -0.05182 -0.60276 D27 2.56133 -0.00034 0.05333 -0.08192 -0.02983 2.53150 D28 0.13767 -0.00015 -0.00495 0.11659 0.10700 0.24467 D29 3.08394 0.00014 -0.01225 0.00724 -0.00359 3.08035 D30 -0.06607 0.00022 -0.04132 0.03774 -0.00216 -0.06823 D31 0.00751 -0.00013 0.05009 -0.03148 0.01719 0.02470 D32 3.14068 -0.00006 0.02102 -0.00098 0.01862 -3.12388 D33 0.90369 -0.00016 -0.00347 -0.00110 -0.00605 0.89764 D34 -2.29928 0.00027 -0.06241 0.03733 -0.02575 -2.32503 Item Value Threshold Converged? Maximum Force 0.007739 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.362760 0.001800 NO RMS Displacement 0.125671 0.001200 NO Predicted change in Energy=-3.428968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020916 -0.400881 -0.110244 2 6 0 0.591538 -1.831434 0.039287 3 1 0 0.200687 -0.047216 -1.112852 4 1 0 0.522298 0.267896 0.554806 5 1 0 1.377203 -1.916600 -0.703548 6 1 0 1.078180 -1.911811 1.007946 7 6 0 -1.491956 -0.160212 0.136483 8 6 0 -2.379753 -0.853624 0.818558 9 1 0 -1.826089 0.776073 -0.282301 10 1 0 -3.380252 -0.475409 0.925330 11 1 0 -2.204990 -1.794231 1.291129 12 6 0 -0.328434 -3.013247 -0.132624 13 6 0 -0.242927 -3.860616 -1.139265 14 1 0 -1.035303 -3.212814 0.644012 15 1 0 -0.877644 -4.724317 -1.204136 16 1 0 0.458841 -3.723314 -1.941554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563311 0.000000 3 H 1.086006 2.159541 0.000000 4 H 1.088410 2.162808 1.727372 0.000000 5 H 2.145729 1.084586 2.246401 2.662018 0.000000 6 H 2.177446 1.087006 2.957108 2.294660 1.737426 7 C 1.510878 2.672709 2.106809 2.101306 3.467366 8 C 2.575220 3.223654 3.322545 3.122383 4.190638 9 H 2.161822 3.570354 2.339966 2.544389 4.205832 10 H 3.516121 4.289405 4.142543 3.989948 5.231029 11 H 2.945412 3.064157 3.823410 3.497519 4.101929 12 C 2.630500 1.507509 3.168305 3.458642 2.106606 13 C 3.616344 2.490562 3.839207 4.527699 2.567853 14 H 3.082994 2.218223 3.825604 3.814370 3.052257 15 H 4.541221 3.474675 4.800667 5.475026 3.635684 16 H 3.823929 2.742362 3.777180 4.708036 2.374923 6 7 8 9 10 6 H 0.000000 7 C 3.230038 0.000000 8 C 3.621178 1.316902 0.000000 9 H 4.162240 1.078728 2.043122 0.000000 10 H 4.684837 2.070578 1.074917 2.332381 0.000000 11 H 3.297457 2.124063 1.067055 3.037385 1.803979 12 C 2.119581 3.092897 3.126760 4.077293 4.107735 13 C 3.186484 4.108601 4.176254 4.973900 5.056184 14 H 2.508359 3.128018 2.720990 4.170685 3.615427 15 H 4.077836 4.796425 4.618428 5.657174 5.371303 16 H 3.516344 4.562844 4.889883 5.312110 5.788485 11 12 13 14 15 11 H 0.000000 12 C 2.652270 0.000000 13 C 3.745191 1.318587 0.000000 14 H 1.949181 1.068950 2.056109 0.000000 15 H 4.071069 2.092255 1.073803 2.392728 0.000000 16 H 4.611681 2.096718 1.074708 3.029559 1.825373 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 0.810748 -1.156744 -0.152351 2 6 0 -0.615213 -0.965834 0.459312 3 1 0 0.697718 -1.654839 -1.110753 4 1 0 1.352774 -1.862803 0.474008 5 1 0 -1.259895 -1.701071 -0.009877 6 1 0 -0.586452 -1.216446 1.516643 7 6 0 1.724994 0.027013 -0.365955 8 6 0 1.735997 1.222569 0.186092 9 1 0 2.528178 -0.198422 -1.049861 10 1 0 2.519938 1.914692 -0.062601 11 1 0 1.014706 1.594724 0.878801 12 6 0 -1.273218 0.381745 0.305542 13 6 0 -2.344645 0.587250 -0.435053 14 1 0 -0.892536 1.192684 0.888734 15 1 0 -2.822516 1.547795 -0.480288 16 1 0 -2.783893 -0.192305 -1.030329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476145 2.2919004 1.8279391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5121471993 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) = -231.675900587 A.U. after 13 cycles Convg = 0.1945D-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 0.001198106 -0.001147152 -0.002121138 2 6 0.001884303 0.000999466 0.003348875 3 1 -0.001900015 -0.001441132 -0.000499134 4 1 0.000607498 -0.000317058 -0.000651653 5 1 0.000996091 0.000591345 0.001410404 6 1 -0.002431297 0.000381245 0.000514377 7 6 -0.002195874 0.001935788 0.003083536 8 6 -0.003662001 0.002701684 -0.000269961 9 1 0.000420657 -0.000508596 -0.000215022 10 1 -0.000032526 -0.000404366 -0.000590369 11 1 0.003224815 0.001063200 0.001286340 12 6 0.003387205 -0.006438680 -0.006733855 13 6 -0.001713319 0.001906457 0.000706188 14 1 0.000052328 0.000524461 0.000954614 15 1 -0.000003158 0.000353463 -0.000411646 16 1 0.000167187 -0.000200124 0.000188445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733855 RMS 0.002038520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003991139 RMS 0.001221909 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.04D-03 DEPred=-3.43D-03 R= 1.47D+00 SS= 1.41D+00 RLast= 9.86D-01 DXNew= 2.4661D+00 2.9590D+00 Trust test= 1.47D+00 RLast= 9.86D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00478 0.00651 0.01294 0.01491 Eigenvalues --- 0.02245 0.02329 0.03034 0.03105 0.03167 Eigenvalues --- 0.03505 0.04783 0.05347 0.05694 0.09745 Eigenvalues --- 0.10458 0.11401 0.13349 0.15362 0.15996 Eigenvalues --- 0.16009 0.16062 0.16363 0.18051 0.18521 Eigenvalues --- 0.21245 0.22803 0.27892 0.28392 0.30686 Eigenvalues --- 0.31347 0.31353 0.31497 0.32387 0.32816 Eigenvalues --- 0.33874 0.33875 0.34027 0.34231 0.42718 Eigenvalues --- 0.59698 0.61263 RFO step: Lambda=-7.02217623D-03 EMin= 9.84409883D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12941849 RMS(Int)= 0.16146674 Iteration 2 RMS(Cart)= 0.12759550 RMS(Int)= 0.06941260 Iteration 3 RMS(Cart)= 0.07317558 RMS(Int)= 0.02137332 Iteration 4 RMS(Cart)= 0.01597919 RMS(Int)= 0.01665315 Iteration 5 RMS(Cart)= 0.00012693 RMS(Int)= 0.01665289 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.01665289 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.01665289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95423 0.00040 -0.04242 -0.00094 -0.05292 2.90131 R2 2.05225 -0.00040 0.00065 0.00229 0.00294 2.05519 R3 2.05680 -0.00029 -0.00039 0.00285 0.00246 2.05925 R4 2.85515 0.00216 -0.00067 0.00549 0.00231 2.85746 R5 2.04957 -0.00029 -0.00033 0.00338 0.00305 2.05262 R6 2.05414 -0.00066 -0.00072 0.00013 -0.00059 2.05355 R7 2.84878 0.00108 -0.00428 0.01019 0.00273 2.85151 R8 2.48858 -0.00120 -0.00722 0.00120 -0.00036 2.48822 R9 2.03850 -0.00049 0.00014 0.00049 0.00063 2.03914 R10 2.03130 -0.00017 0.00968 -0.00208 0.00760 2.03890 R11 2.01644 0.00174 0.02948 -0.00488 0.03451 2.05095 R12 3.68342 0.00249 0.83886 -0.09011 0.75328 4.43670 R13 2.49177 -0.00179 0.00271 -0.00438 -0.00166 2.49010 R14 2.02002 0.00152 0.01907 -0.00362 0.01029 2.03031 R15 2.02919 -0.00026 0.00038 0.00053 0.00091 2.03010 R16 2.03090 -0.00006 -0.00167 0.00221 0.00054 2.03144 A1 1.88217 -0.00116 0.02555 -0.01110 0.02444 1.90661 A2 1.88420 -0.00086 0.01898 -0.01821 0.02359 1.90780 A3 2.10782 0.00290 -0.01449 0.00121 -0.07281 2.03501 A4 1.83606 0.00087 0.00008 0.01113 0.00396 1.84002 A5 1.87293 -0.00045 -0.01525 0.01524 0.02000 1.89293 A6 1.86322 -0.00145 -0.01346 0.00377 0.00829 1.87150 A7 1.86517 0.00007 0.01795 -0.02035 0.01962 1.88479 A8 1.90529 -0.00035 0.04263 -0.01122 0.04113 1.94642 A9 2.05713 -0.00075 -0.01920 -0.01979 -0.09786 1.95927 A10 1.85482 0.00017 -0.01129 0.01281 -0.00607 1.84875 A11 1.87801 -0.00013 -0.04382 0.02753 -0.00110 1.87691 A12 1.89321 0.00106 0.01307 0.01444 0.04871 1.94192 A13 2.28774 -0.00141 0.05109 -0.02540 -0.01025 2.27749 A14 1.95675 0.00032 -0.00945 0.00281 0.01142 1.96816 A15 2.03675 0.00108 -0.03996 0.02304 0.00034 2.03709 A16 2.08709 0.00140 -0.02163 0.01276 0.00220 2.08930 A17 2.19336 -0.00277 0.09435 -0.04161 0.03023 2.22359 A18 2.00271 0.00136 -0.07202 0.02870 -0.03263 1.97008 A19 2.20532 0.00202 -0.22339 0.03255 -0.17928 2.02604 A20 2.15469 0.00215 -0.00510 0.01394 0.01456 2.16925 A21 2.05675 -0.00399 -0.00013 -0.02374 -0.03447 2.02229 A22 2.06868 0.00190 0.00262 0.01271 0.02078 2.08946 A23 2.12314 0.00033 0.00648 -0.00059 0.00588 2.12902 A24 2.12958 -0.00014 0.00450 -0.00286 0.00163 2.13121 A25 2.03045 -0.00020 -0.01096 0.00338 -0.00759 2.02286 A26 2.09689 0.00161 -0.17265 0.01873 -0.20255 1.89434 D1 0.38747 0.00106 0.42366 0.11658 0.54400 0.93147 D2 2.38662 0.00112 0.44003 0.11542 0.56921 2.95583 D3 -1.72752 0.00168 0.48024 0.10998 0.59293 -1.13460 D4 -1.58811 0.00104 0.40230 0.11802 0.51445 -1.07365 D5 0.41104 0.00111 0.41867 0.11686 0.53967 0.95071 D6 2.58009 0.00167 0.45887 0.11142 0.56338 -3.13972 D7 2.54713 0.00162 0.41478 0.12859 0.53721 3.08434 D8 -1.73690 0.00169 0.43115 0.12743 0.56243 -1.17448 D9 0.43214 0.00225 0.47135 0.12200 0.58614 1.01828 D10 0.37195 0.00003 -0.18298 -0.03364 -0.20448 0.16747 D11 -2.84020 0.00000 -0.15776 -0.02423 -0.16742 -3.00762 D12 2.53598 0.00024 -0.17269 -0.03408 -0.20859 2.32739 D13 -0.67617 0.00021 -0.14748 -0.02467 -0.17153 -0.84770 D14 -1.78595 0.00036 -0.18594 -0.01271 -0.19071 -1.97666 D15 1.28508 0.00033 -0.16073 -0.00330 -0.15365 1.13143 D16 1.96426 -0.00099 -0.43390 -0.07999 -0.50455 1.45971 D17 -1.26272 -0.00017 -0.47511 -0.03901 -0.49078 -1.75350 D18 -0.14410 -0.00046 -0.40819 -0.06169 -0.46690 -0.61100 D19 2.91210 0.00036 -0.44939 -0.02070 -0.45312 2.45898 D20 -2.14388 -0.00112 -0.37900 -0.09800 -0.48439 -2.62826 D21 0.91232 -0.00030 -0.42020 -0.05701 -0.47061 0.44171 D22 3.07524 0.00002 0.03144 0.00065 0.04108 3.11632 D23 -0.07401 -0.00016 0.07670 -0.02370 0.07322 -0.00078 D24 0.00682 0.00008 0.00384 -0.00834 0.00249 0.00931 D25 3.14076 -0.00010 0.04910 -0.03269 0.03463 -3.10780 D26 -0.60276 -0.00103 -0.10365 -0.07936 -0.17564 -0.77840 D27 2.53150 -0.00119 -0.05966 -0.10272 -0.14523 2.38628 D28 0.24467 0.00121 0.21401 0.19196 0.36471 0.60938 D29 3.08035 0.00062 -0.00719 0.04260 0.04228 3.12263 D30 -0.06823 0.00055 -0.00433 0.03034 0.03288 -0.03535 D31 0.02470 0.00007 0.03438 0.00303 0.03054 0.05524 D32 -3.12388 -0.00001 0.03724 -0.00923 0.02114 -3.10274 D33 0.89764 -0.00008 -0.01209 -0.10647 -0.14197 0.75567 D34 -2.32503 0.00073 -0.05150 -0.06738 -0.12901 -2.45405 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 1.053637 0.001800 NO RMS Displacement 0.316376 0.001200 NO Predicted change in Energy=-5.600995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055745 -0.546461 -0.281157 2 6 0 0.509323 -1.865985 0.263566 3 1 0 0.012342 -0.548390 -1.366584 4 1 0 0.575553 0.278759 0.047390 5 1 0 1.506609 -1.998326 -0.145988 6 1 0 0.632297 -1.831677 1.342734 7 6 0 -1.476536 -0.206219 0.108769 8 6 0 -2.281719 -0.771672 0.983791 9 1 0 -1.855673 0.660772 -0.409846 10 1 0 -3.268914 -0.366088 1.142080 11 1 0 -2.070015 -1.626399 1.618250 12 6 0 -0.316189 -3.057546 -0.155545 13 6 0 -0.190703 -3.678085 -1.311198 14 1 0 -0.996449 -3.439685 0.583060 15 1 0 -0.787172 -4.534840 -1.564741 16 1 0 0.503474 -3.349918 -2.063553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535307 0.000000 3 H 1.087562 2.154167 0.000000 4 H 1.089711 2.156628 1.732254 0.000000 5 H 2.137085 1.086199 2.413505 2.467666 0.000000 6 H 2.182247 1.086693 3.061302 2.476908 1.734498 7 C 1.512102 2.592763 2.123795 2.109512 3.489370 8 C 2.570170 3.083206 3.291935 3.185005 4.139144 9 H 2.171108 3.525789 2.422168 2.503169 4.294806 10 H 3.518891 4.158912 4.134401 4.048963 5.208545 11 H 2.971749 2.923278 3.795727 3.618875 4.005384 12 C 2.527678 1.508955 2.805426 3.459382 2.108230 13 C 3.299434 2.500726 3.136764 4.253178 2.657099 14 H 3.162679 2.201354 3.630201 4.072464 2.978981 15 H 4.253203 3.485168 4.070660 5.256113 3.702459 16 H 3.368832 2.759996 2.928401 4.198639 2.551497 6 7 8 9 10 6 H 0.000000 7 C 2.934614 0.000000 8 C 3.121529 1.316709 0.000000 9 H 3.933679 1.079064 2.043438 0.000000 10 H 4.172249 2.075069 1.078938 2.336700 0.000000 11 H 2.724066 2.155843 1.085317 3.064354 1.803463 12 C 2.155742 3.089714 3.222827 4.032439 4.200757 13 C 3.336152 3.965290 4.252830 4.733945 5.144247 14 H 2.411557 3.303140 2.988443 4.305563 3.863107 15 H 4.216088 4.691782 4.784362 5.428614 5.555575 16 H 3.731547 4.303750 4.867336 4.938213 5.780158 11 12 13 14 15 11 H 0.000000 12 C 2.875836 0.000000 13 C 4.040160 1.317706 0.000000 14 H 2.347800 1.074393 2.072264 0.000000 15 H 4.498461 2.095246 1.074285 2.419961 0.000000 16 H 4.811344 2.097098 1.074994 3.043417 1.821708 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 0.581729 -1.125783 -0.237482 2 6 0 -0.541657 -0.760166 0.743078 3 1 0 0.147008 -1.384303 -1.200278 4 1 0 1.080807 -2.030933 0.107619 5 1 0 -1.257328 -1.577200 0.753088 6 1 0 -0.170660 -0.676259 1.761028 7 6 0 1.652209 -0.081377 -0.460508 8 6 0 1.888416 1.049317 0.171521 9 1 0 2.334417 -0.345419 -1.253763 10 1 0 2.727183 1.661037 -0.122376 11 1 0 1.335754 1.464842 1.008072 12 6 0 -1.281250 0.487099 0.325615 13 6 0 -2.268098 0.507844 -0.547339 14 1 0 -1.004705 1.389825 0.838382 15 1 0 -2.780842 1.416012 -0.805048 16 1 0 -2.599721 -0.379209 -1.056038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9504047 2.2652966 1.9630518 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 221.1941836840 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) = -231.684161334 A.U. after 13 cycles Convg = 0.5725D-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 -0.001435761 0.006096176 0.003263900 2 6 0.007800331 -0.002771472 -0.003781346 3 1 -0.001690977 -0.003085355 0.001091185 4 1 0.000475665 -0.000898952 0.000502444 5 1 0.000583344 0.002668700 0.000351363 6 1 -0.005249815 0.001139173 -0.001594801 7 6 -0.001281486 0.003056650 -0.000378622 8 6 -0.005733491 -0.004018863 0.009873612 9 1 0.000183345 -0.001219387 -0.000573483 10 1 0.002704605 -0.000120389 -0.001443883 11 1 0.005552380 0.006480312 -0.009623473 12 6 0.002476374 -0.010297267 0.003807006 13 6 -0.002255554 0.001681028 0.000725359 14 1 -0.002986211 0.000265087 -0.003242890 15 1 0.000072874 0.000738366 0.000681327 16 1 0.000784375 0.000286193 0.000342302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010297267 RMS 0.003756432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008032344 RMS 0.002054844 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.26D-03 DEPred=-5.60D-03 R= 1.47D+00 SS= 1.41D+00 RLast= 2.30D+00 DXNew= 4.1475D+00 6.8903D+00 Trust test= 1.47D+00 RLast= 2.30D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00548 0.00670 0.01390 0.01588 Eigenvalues --- 0.02223 0.02394 0.03046 0.03108 0.03590 Eigenvalues --- 0.03987 0.04921 0.05427 0.05796 0.09731 Eigenvalues --- 0.09819 0.10783 0.12827 0.14858 0.15999 Eigenvalues --- 0.16020 0.16090 0.16285 0.17661 0.19006 Eigenvalues --- 0.21075 0.22373 0.27842 0.28140 0.30669 Eigenvalues --- 0.31348 0.31364 0.31492 0.32431 0.32783 Eigenvalues --- 0.33875 0.33877 0.34017 0.34288 0.44151 Eigenvalues --- 0.59685 0.61198 RFO step: Lambda=-2.96863485D-03 EMin= 1.20162087D-03 Quartic linear search produced a step of 0.11400. Iteration 1 RMS(Cart)= 0.07824227 RMS(Int)= 0.00537621 Iteration 2 RMS(Cart)= 0.00588263 RMS(Int)= 0.00263341 Iteration 3 RMS(Cart)= 0.00005590 RMS(Int)= 0.00263317 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00263317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00290 -0.00603 0.00698 0.00000 2.90131 R2 2.05519 -0.00119 0.00034 -0.00081 -0.00048 2.05472 R3 2.05925 -0.00025 0.00028 0.00152 0.00180 2.06106 R4 2.85746 -0.00018 0.00026 -0.00139 -0.00119 2.85626 R5 2.05262 0.00008 0.00035 0.00210 0.00245 2.05506 R6 2.05355 -0.00214 -0.00007 -0.00376 -0.00383 2.04972 R7 2.85151 0.00368 0.00031 0.01556 0.01688 2.86839 R8 2.48822 -0.00102 -0.00004 -0.00517 -0.00422 2.48399 R9 2.03914 -0.00077 0.00007 -0.00089 -0.00081 2.03832 R10 2.03890 -0.00273 0.00087 -0.00362 -0.00275 2.03615 R11 2.05095 -0.00746 0.00393 -0.01586 -0.01063 2.04032 R12 4.43670 0.00111 0.08587 0.03896 0.12408 4.56077 R13 2.49010 -0.00294 -0.00019 -0.00252 -0.00271 2.48739 R14 2.03031 -0.00261 0.00117 0.00248 0.00287 2.03318 R15 2.03010 -0.00079 0.00010 -0.00040 -0.00030 2.02981 R16 2.03144 0.00035 0.00006 0.00205 0.00211 2.03356 A1 1.90661 -0.00223 0.00279 -0.01582 -0.01179 1.89482 A2 1.90780 -0.00098 0.00269 0.00357 0.00990 1.91769 A3 2.03501 0.00237 -0.00830 -0.00162 -0.01901 2.01600 A4 1.84002 0.00159 0.00045 0.01725 0.01656 1.85658 A5 1.89293 -0.00006 0.00228 -0.00229 0.00321 1.89614 A6 1.87150 -0.00068 0.00094 0.00138 0.00462 1.87612 A7 1.88479 -0.00098 0.00224 0.00543 0.01087 1.89566 A8 1.94642 -0.00344 0.00469 -0.02837 -0.02434 1.92209 A9 1.95927 0.00262 -0.01116 0.01277 -0.00353 1.95575 A10 1.84875 0.00184 -0.00069 0.01544 0.01412 1.86287 A11 1.87691 0.00114 -0.00013 0.01406 0.01461 1.89152 A12 1.94192 -0.00104 0.00555 -0.01665 -0.00898 1.93294 A13 2.27749 -0.00337 -0.00117 -0.02702 -0.03431 2.24318 A14 1.96816 0.00132 0.00130 0.01422 0.01853 1.98670 A15 2.03709 0.00204 0.00004 0.01314 0.01612 2.05321 A16 2.08930 0.00004 0.00025 0.01029 0.01288 2.10217 A17 2.22359 -0.00295 0.00345 -0.03094 -0.03212 2.19147 A18 1.97008 0.00292 -0.00372 0.02069 0.01921 1.98928 A19 2.02604 0.00803 -0.02044 -0.00093 -0.02361 2.00243 A20 2.16925 0.00015 0.00166 -0.00810 -0.00583 2.16341 A21 2.02229 -0.00094 -0.00393 0.01331 0.00655 2.02884 A22 2.08946 0.00091 0.00237 -0.00156 0.00145 2.09090 A23 2.12902 -0.00039 0.00067 -0.00164 -0.00098 2.12804 A24 2.13121 -0.00046 0.00019 -0.00058 -0.00040 2.13080 A25 2.02286 0.00085 -0.00087 0.00232 0.00145 2.02430 A26 1.89434 -0.00229 -0.02309 -0.01562 -0.05013 1.84422 D1 0.93147 0.00182 0.06201 0.08334 0.14634 1.07780 D2 2.95583 0.00155 0.06489 0.08954 0.15621 3.11204 D3 -1.13460 -0.00051 0.06759 0.05501 0.12333 -1.01126 D4 -1.07365 0.00167 0.05865 0.06948 0.12770 -0.94596 D5 0.95071 0.00141 0.06152 0.07569 0.13756 1.08827 D6 -3.13972 -0.00065 0.06422 0.04115 0.10469 -3.03502 D7 3.08434 0.00166 0.06124 0.06594 0.12741 -3.07143 D8 -1.17448 0.00139 0.06411 0.07214 0.13728 -1.03720 D9 1.01828 -0.00066 0.06682 0.03761 0.10441 1.12269 D10 0.16747 0.00043 -0.02331 0.02519 0.00370 0.17118 D11 -3.00762 0.00036 -0.01909 0.03841 0.02156 -2.98606 D12 2.32739 -0.00086 -0.02378 0.00094 -0.02297 2.30442 D13 -0.84770 -0.00093 -0.01955 0.01415 -0.00512 -0.85282 D14 -1.97666 0.00062 -0.02174 0.02052 0.00022 -1.97644 D15 1.13143 0.00055 -0.01752 0.03373 0.01808 1.14951 D16 1.45971 0.00104 -0.05752 -0.01586 -0.07055 1.38915 D17 -1.75350 0.00307 -0.05595 0.04363 -0.00772 -1.76122 D18 -0.61100 -0.00001 -0.05323 -0.03898 -0.09133 -0.70233 D19 2.45898 0.00201 -0.05165 0.02052 -0.02849 2.43048 D20 -2.62826 -0.00232 -0.05522 -0.05676 -0.11197 -2.74024 D21 0.44171 -0.00030 -0.05365 0.00274 -0.04914 0.39258 D22 3.11632 -0.00087 0.00468 0.00261 0.00935 3.12567 D23 -0.00078 -0.00124 0.00835 -0.00044 0.01096 0.01017 D24 0.00931 -0.00078 0.00028 -0.01101 -0.00908 0.00023 D25 -3.10780 -0.00115 0.00395 -0.01406 -0.00747 -3.11527 D26 -0.77840 -0.00161 -0.02002 -0.09034 -0.10728 -0.88568 D27 2.38628 -0.00194 -0.01656 -0.09315 -0.10574 2.28054 D28 0.60938 0.00252 0.04158 0.18303 0.22045 0.82983 D29 3.12263 0.00112 0.00482 0.03743 0.04305 -3.11751 D30 -0.03535 0.00145 0.00375 0.04538 0.04993 0.01458 D31 0.05524 -0.00090 0.00348 -0.02477 -0.02208 0.03315 D32 -3.10274 -0.00057 0.00241 -0.01681 -0.01520 -3.11794 D33 0.75567 -0.00180 -0.01618 -0.13097 -0.14700 0.60867 D34 -2.45405 0.00010 -0.01471 -0.07470 -0.08727 -2.54131 Item Value Threshold Converged? Maximum Force 0.008032 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.307129 0.001800 NO RMS Displacement 0.081523 0.001200 NO Predicted change in Energy=-2.043884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074860 -0.568215 -0.310592 2 6 0 0.465286 -1.873087 0.291673 3 1 0 -0.040089 -0.646788 -1.394502 4 1 0 0.578356 0.262696 -0.041442 5 1 0 1.500071 -1.996598 -0.019141 6 1 0 0.469771 -1.810593 1.374529 7 6 0 -1.479904 -0.193627 0.101815 8 6 0 -2.231560 -0.735744 1.033996 9 1 0 -1.888350 0.639039 -0.448902 10 1 0 -3.219081 -0.352214 1.230652 11 1 0 -1.943602 -1.555568 1.674861 12 6 0 -0.322015 -3.084478 -0.173810 13 6 0 -0.154934 -3.664860 -1.343343 14 1 0 -1.047612 -3.474885 0.518054 15 1 0 -0.745794 -4.508379 -1.648483 16 1 0 0.574800 -3.318455 -2.054337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535308 0.000000 3 H 1.087310 2.145320 0.000000 4 H 1.090664 2.164560 1.743677 0.000000 5 H 2.146073 1.087493 2.466921 2.440177 0.000000 6 H 2.163275 1.084667 3.046626 2.513025 1.743109 7 C 1.511470 2.576896 2.125414 2.113099 3.485051 8 C 2.547025 3.019531 3.272317 3.170028 4.077244 9 H 2.182965 3.521197 2.442044 2.528300 4.314241 10 H 3.508306 4.095033 4.133304 4.051773 5.151347 11 H 2.899842 2.795849 3.724276 3.551346 3.863035 12 C 2.532069 1.517889 2.740785 3.468684 2.127770 13 C 3.265302 2.503678 3.020689 4.202185 2.697341 14 H 3.175158 2.214919 3.559650 4.114162 2.994094 15 H 4.214854 3.489367 3.933753 5.205681 3.742688 16 H 3.320621 2.757688 2.819800 4.108090 2.597202 6 7 8 9 10 6 H 0.000000 7 C 2.834716 0.000000 8 C 2.927192 1.314473 0.000000 9 H 3.858282 1.078634 2.051051 0.000000 10 H 3.969283 2.079462 1.077482 2.361001 0.000000 11 H 2.445324 2.131754 1.079693 3.054459 1.808930 12 C 2.155705 3.126291 3.259097 4.048909 4.222651 13 C 3.348939 3.986663 4.306256 4.725284 5.195005 14 H 2.409537 3.335683 3.028336 4.308853 3.869645 15 H 4.230159 4.713761 4.861684 5.407434 5.628524 16 H 3.747239 4.316867 4.907530 4.930141 5.829517 11 12 13 14 15 11 H 0.000000 12 C 2.895635 0.000000 13 C 4.093655 1.316270 0.000000 14 H 2.413458 1.075911 2.073106 0.000000 15 H 4.604178 2.093261 1.074128 2.419315 0.000000 16 H 4.832912 2.096521 1.076113 3.045306 1.823350 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 0.559543 -1.114222 -0.217077 2 6 0 -0.503929 -0.673453 0.798758 3 1 0 0.064337 -1.352704 -1.155235 4 1 0 1.036676 -2.034722 0.121407 5 1 0 -1.190415 -1.500622 0.963589 6 1 0 -0.039816 -0.457463 1.755027 7 6 0 1.654540 -0.108908 -0.490698 8 6 0 1.915740 1.010883 0.146235 9 1 0 2.298086 -0.378551 -1.313249 10 1 0 2.746382 1.628382 -0.153258 11 1 0 1.371608 1.390379 0.998080 12 6 0 -1.302197 0.520103 0.306641 13 6 0 -2.294114 0.436563 -0.554572 14 1 0 -1.022908 1.477947 0.709280 15 1 0 -2.823401 1.306047 -0.897506 16 1 0 -2.618045 -0.504486 -0.963855 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1402799 2.2252492 1.9718771 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 221.4623775597 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) = -231.686496831 A.U. after 11 cycles Convg = 0.8694D-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 -0.001460338 0.004886240 -0.000107936 2 6 0.005557919 -0.004855948 -0.000637639 3 1 -0.000807061 -0.000404545 0.001169998 4 1 0.000397026 -0.002115098 -0.000109404 5 1 -0.001182883 0.001863106 0.000381423 6 1 -0.001489104 -0.000270263 -0.000674332 7 6 -0.000760738 0.001922367 -0.002600115 8 6 -0.005409083 -0.001839242 0.008813735 9 1 0.000627670 -0.000951268 -0.000051663 10 1 0.002074738 -0.000176204 -0.001175032 11 1 0.002795740 0.003251588 -0.006294554 12 6 0.000377224 -0.001947610 0.003351189 13 6 -0.000349496 -0.000187787 -0.000437690 14 1 -0.000713014 0.000464585 -0.002919166 15 1 0.000580071 0.000145100 0.000702460 16 1 -0.000238671 0.000214978 0.000588726 ------------------------------------------------------------------- Cartesian Forces: Max 0.008813735 RMS 0.002532836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004641906 RMS 0.001250479 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.34D-03 DEPred=-2.04D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 5.60D-01 DXNew= 5.0454D+00 1.6814D+00 Trust test= 1.14D+00 RLast= 5.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00444 0.00686 0.01355 0.01614 Eigenvalues --- 0.02200 0.02463 0.03006 0.03099 0.03604 Eigenvalues --- 0.03815 0.04963 0.05431 0.05930 0.09589 Eigenvalues --- 0.09718 0.10106 0.11768 0.13570 0.15874 Eigenvalues --- 0.16001 0.16023 0.16096 0.17412 0.18218 Eigenvalues --- 0.20731 0.21856 0.27691 0.28013 0.30452 Eigenvalues --- 0.31348 0.31392 0.31502 0.32295 0.32927 Eigenvalues --- 0.33840 0.33884 0.33958 0.34068 0.42706 Eigenvalues --- 0.60057 0.60946 RFO step: Lambda=-1.30261176D-03 EMin= 2.17326399D-03 Quartic linear search produced a step of 0.48570. Iteration 1 RMS(Cart)= 0.06580972 RMS(Int)= 0.00322007 Iteration 2 RMS(Cart)= 0.00388405 RMS(Int)= 0.00160273 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00160272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00348 0.00000 0.02447 0.02394 2.92525 R2 2.05472 -0.00116 -0.00023 -0.00374 -0.00397 2.05075 R3 2.06106 -0.00140 0.00087 -0.00559 -0.00472 2.05634 R4 2.85626 0.00069 -0.00058 0.00642 0.00597 2.86223 R5 2.05506 -0.00145 0.00119 -0.00611 -0.00492 2.05014 R6 2.04972 -0.00069 -0.00186 -0.00063 -0.00249 2.04723 R7 2.86839 -0.00031 0.00820 -0.00066 0.00789 2.87629 R8 2.48399 0.00179 -0.00205 0.00250 0.00118 2.48517 R9 2.03832 -0.00095 -0.00039 -0.00335 -0.00374 2.03458 R10 2.03615 -0.00218 -0.00134 -0.00706 -0.00840 2.02775 R11 2.04032 -0.00405 -0.00516 -0.01547 -0.01992 2.02040 R12 4.56077 0.00094 0.06026 -0.09029 -0.03046 4.53031 R13 2.48739 -0.00084 -0.00132 -0.00035 -0.00167 2.48572 R14 2.03318 -0.00251 0.00139 -0.00377 -0.00293 2.03025 R15 2.02981 -0.00063 -0.00014 -0.00147 -0.00161 2.02820 R16 2.03356 -0.00048 0.00103 -0.00169 -0.00067 2.03289 A1 1.89482 -0.00034 -0.00573 -0.00380 -0.00820 1.88662 A2 1.91769 -0.00160 0.00481 -0.01934 -0.01386 1.90383 A3 2.01600 0.00144 -0.00923 0.02064 0.00762 2.02362 A4 1.85658 0.00056 0.00804 0.00225 0.00976 1.86634 A5 1.89614 -0.00049 0.00156 -0.00733 -0.00476 1.89138 A6 1.87612 0.00039 0.00224 0.00645 0.00997 1.88609 A7 1.89566 -0.00060 0.00528 -0.00803 -0.00210 1.89355 A8 1.92209 -0.00100 -0.01182 -0.01005 -0.02347 1.89861 A9 1.95575 0.00087 -0.00171 0.02103 0.02023 1.97598 A10 1.86287 0.00059 0.00686 0.00474 0.01184 1.87471 A11 1.89152 0.00073 0.00710 0.00650 0.01314 1.90466 A12 1.93294 -0.00056 -0.00436 -0.01459 -0.01935 1.91359 A13 2.24318 -0.00173 -0.01666 -0.01491 -0.03366 2.20952 A14 1.98670 0.00035 0.00900 0.00341 0.01341 2.00010 A15 2.05321 0.00137 0.00783 0.01126 0.02010 2.07331 A16 2.10217 0.00029 0.00625 0.01160 0.01855 2.12072 A17 2.19147 -0.00257 -0.01560 -0.03925 -0.05639 2.13508 A18 1.98928 0.00230 0.00933 0.02808 0.03809 2.02738 A19 2.00243 0.00464 -0.01147 0.03061 0.01444 2.01687 A20 2.16341 -0.00003 -0.00283 -0.00677 -0.00797 2.15544 A21 2.02884 0.00002 0.00318 0.01283 0.01190 2.04073 A22 2.09090 0.00002 0.00070 -0.00628 -0.00392 2.08699 A23 2.12804 -0.00013 -0.00047 -0.00084 -0.00138 2.12666 A24 2.13080 -0.00040 -0.00020 -0.00231 -0.00258 2.12823 A25 2.02430 0.00054 0.00070 0.00329 0.00393 2.02823 A26 1.84422 -0.00090 -0.02435 0.02071 -0.01168 1.83253 D1 1.07780 0.00072 0.07108 -0.03766 0.03397 1.11178 D2 3.11204 0.00052 0.07587 -0.04223 0.03399 -3.13716 D3 -1.01126 -0.00033 0.05990 -0.05347 0.00606 -1.00520 D4 -0.94596 0.00112 0.06202 -0.02758 0.03438 -0.91157 D5 1.08827 0.00092 0.06681 -0.03215 0.03440 1.12267 D6 -3.03502 0.00007 0.05085 -0.04339 0.00647 -3.02855 D7 -3.07143 0.00082 0.06188 -0.03579 0.02667 -3.04477 D8 -1.03720 0.00062 0.06668 -0.04036 0.02668 -1.01052 D9 1.12269 -0.00023 0.05071 -0.05161 -0.00125 1.12144 D10 0.17118 -0.00004 0.00180 0.04932 0.05021 0.22139 D11 -2.98606 -0.00032 0.01047 0.03078 0.04090 -2.94516 D12 2.30442 0.00014 -0.01116 0.05309 0.04108 2.34550 D13 -0.85282 -0.00014 -0.00249 0.03455 0.03177 -0.82105 D14 -1.97644 0.00075 0.00011 0.05537 0.05528 -1.92116 D15 1.14951 0.00046 0.00878 0.03682 0.04596 1.19547 D16 1.38915 0.00103 -0.03427 0.13070 0.09866 1.48781 D17 -1.76122 0.00145 -0.00375 0.10162 0.10034 -1.66087 D18 -0.70233 0.00076 -0.04436 0.12346 0.07943 -0.62290 D19 2.43048 0.00119 -0.01384 0.09438 0.08112 2.51160 D20 -2.74024 -0.00006 -0.05439 0.12210 0.06844 -2.67179 D21 0.39258 0.00036 -0.02387 0.09302 0.07013 0.46271 D22 3.12567 -0.00044 0.00454 -0.01134 -0.00580 3.11987 D23 0.01017 -0.00088 0.00532 -0.03341 -0.02830 -0.01813 D24 0.00023 -0.00014 -0.00441 0.00788 0.00395 0.00417 D25 -3.11527 -0.00058 -0.00363 -0.01419 -0.01856 -3.13383 D26 -0.88568 -0.00038 -0.05211 -0.03171 -0.08097 -0.96665 D27 2.28054 -0.00077 -0.05136 -0.05239 -0.10218 2.17835 D28 0.82983 0.00215 0.10707 0.10320 0.21175 1.04158 D29 -3.11751 -0.00028 0.02091 -0.04079 -0.01981 -3.13732 D30 0.01458 0.00017 0.02425 -0.02177 0.00255 0.01713 D31 0.03315 -0.00072 -0.01073 -0.01082 -0.02161 0.01154 D32 -3.11794 -0.00027 -0.00738 0.00820 0.00075 -3.11719 D33 0.60867 -0.00001 -0.07140 -0.07012 -0.13863 0.47004 D34 -2.54131 0.00039 -0.04238 -0.09793 -0.13704 -2.67836 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.205790 0.001800 NO RMS Displacement 0.066306 0.001200 NO Predicted change in Energy=-1.089078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098938 -0.544709 -0.309129 2 6 0 0.433330 -1.880333 0.264484 3 1 0 -0.071038 -0.608050 -1.392128 4 1 0 0.574896 0.259765 -0.021235 5 1 0 1.471728 -1.991531 -0.029362 6 1 0 0.406068 -1.830832 1.346357 7 6 0 -1.501329 -0.155453 0.110247 8 6 0 -2.211255 -0.700528 1.073771 9 1 0 -1.921872 0.667801 -0.441639 10 1 0 -3.194643 -0.345606 1.315407 11 1 0 -1.846504 -1.515443 1.661947 12 6 0 -0.352556 -3.093564 -0.212103 13 6 0 -0.108878 -3.717471 -1.344184 14 1 0 -1.139492 -3.445944 0.428847 15 1 0 -0.682733 -4.568995 -1.656465 16 1 0 0.683699 -3.410868 -2.003789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547977 0.000000 3 H 1.085209 2.148826 0.000000 4 H 1.088169 2.163722 1.746333 0.000000 5 H 2.153730 1.084888 2.480177 2.423367 0.000000 6 H 2.156334 1.083348 3.036795 2.503879 1.747586 7 C 1.514628 2.596518 2.123136 2.121416 3.497105 8 C 2.529541 3.006778 3.266456 3.143857 4.055608 9 H 2.193361 3.540985 2.440659 2.564583 4.331114 10 H 3.501736 4.077011 4.142045 4.045060 5.127621 11 H 2.807392 2.698831 3.647330 3.442040 3.754710 12 C 2.563280 1.522066 2.765772 3.484453 2.139132 13 C 3.337343 2.501376 3.110020 4.246898 2.684389 14 H 3.169310 2.225292 3.537115 4.107794 3.023863 15 H 4.283808 3.487770 4.016606 5.250954 3.732624 16 H 3.420418 2.747778 2.966402 4.173236 2.556144 6 7 8 9 10 6 H 0.000000 7 C 2.823656 0.000000 8 C 2.863961 1.315097 0.000000 9 H 3.854790 1.076653 2.062167 0.000000 10 H 3.895123 2.087075 1.073038 2.394609 0.000000 11 H 2.296334 2.092007 1.069150 3.032707 1.818265 12 C 2.144481 3.171134 3.291634 4.082072 4.238163 13 C 3.326197 4.091731 4.400959 4.830337 5.288180 14 H 2.416437 3.325622 3.016937 4.277004 3.823837 15 H 4.207132 4.823973 4.975500 5.516820 5.742711 16 H 3.714440 4.454348 5.019768 5.085750 5.954362 11 12 13 14 15 11 H 0.000000 12 C 2.869566 0.000000 13 C 4.111581 1.315389 0.000000 14 H 2.397339 1.074363 2.068703 0.000000 15 H 4.657295 2.090955 1.073276 2.412135 0.000000 16 H 4.840680 2.093954 1.075761 3.040226 1.824562 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 0.595198 -1.110755 -0.193004 2 6 0 -0.499904 -0.631185 0.790356 3 1 0 0.113475 -1.386865 -1.125412 4 1 0 1.059076 -2.011897 0.203066 5 1 0 -1.163061 -1.463897 0.999629 6 1 0 -0.030101 -0.348161 1.724606 7 6 0 1.692993 -0.113411 -0.499999 8 6 0 1.938152 1.006002 0.145209 9 1 0 2.332365 -0.389348 -1.321123 10 1 0 2.754041 1.645650 -0.131533 11 1 0 1.344241 1.330842 0.972753 12 6 0 -1.317827 0.535465 0.254991 13 6 0 -2.367688 0.389143 -0.523873 14 1 0 -1.007162 1.521754 0.546499 15 1 0 -2.923321 1.231415 -0.889619 16 1 0 -2.725098 -0.581047 -0.820944 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3655126 2.1552253 1.9161321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7907993675 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) = -231.687381871 A.U. after 11 cycles Convg = 0.5198D-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 -0.001620541 -0.001790952 -0.002538248 2 6 -0.002963527 -0.001011423 0.002159283 3 1 0.000330028 0.000313956 -0.000447220 4 1 0.000444284 -0.000464988 -0.000355603 5 1 -0.000548448 0.000829784 -0.000189000 6 1 0.001674682 -0.000626415 0.000801943 7 6 0.000947920 -0.000066690 0.000797475 8 6 -0.000899528 0.001383102 -0.000200736 9 1 0.000446419 -0.000028582 -0.000335104 10 1 -0.000127573 0.000128404 -0.000052415 11 1 -0.000112435 -0.001689253 0.001869208 12 6 0.002793844 0.003041782 0.000488769 13 6 0.001020329 -0.001514696 -0.000527386 14 1 -0.000677579 0.001207001 -0.001244281 15 1 -0.000216473 0.000132461 -0.000276838 16 1 -0.000491401 0.000156510 0.000050153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041782 RMS 0.001193303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002754480 RMS 0.000764593 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.85D-04 DEPred=-1.09D-03 R= 8.13D-01 SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D+00 1.2516D+00 Trust test= 8.13D-01 RLast= 4.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00348 0.00827 0.01352 0.01595 Eigenvalues --- 0.02189 0.02584 0.03061 0.03159 0.03788 Eigenvalues --- 0.04124 0.05007 0.05429 0.06131 0.09677 Eigenvalues --- 0.09913 0.10067 0.11635 0.13789 0.15859 Eigenvalues --- 0.16002 0.16024 0.16097 0.17473 0.19644 Eigenvalues --- 0.21166 0.22199 0.27894 0.28176 0.30417 Eigenvalues --- 0.31348 0.31395 0.31596 0.31951 0.32874 Eigenvalues --- 0.33827 0.33888 0.33909 0.34024 0.43052 Eigenvalues --- 0.59690 0.61092 RFO step: Lambda=-8.47453393D-04 EMin= 1.97395615D-03 Quartic linear search produced a step of -0.07485. Iteration 1 RMS(Cart)= 0.07588720 RMS(Int)= 0.00261750 Iteration 2 RMS(Cart)= 0.00360751 RMS(Int)= 0.00092548 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00092547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92525 -0.00077 -0.00179 -0.00684 -0.00924 2.91602 R2 2.05075 0.00044 0.00030 0.00313 0.00343 2.05418 R3 2.05634 -0.00016 0.00035 0.00068 0.00104 2.05738 R4 2.86223 -0.00017 -0.00045 -0.00017 -0.00041 2.86182 R5 2.05014 -0.00056 0.00037 -0.00068 -0.00031 2.04983 R6 2.04723 0.00073 0.00019 0.00413 0.00432 2.05155 R7 2.87629 -0.00275 -0.00059 -0.00729 -0.00781 2.86848 R8 2.48517 0.00102 -0.00009 0.00140 0.00211 2.48729 R9 2.03458 -0.00002 0.00028 0.00031 0.00059 2.03517 R10 2.02775 0.00015 0.00063 0.00099 0.00162 2.02937 R11 2.02040 0.00175 0.00149 0.00412 0.00631 2.02671 R12 4.53031 0.00003 0.00228 0.07293 0.07493 4.60524 R13 2.48572 0.00129 0.00012 0.00304 0.00317 2.48889 R14 2.03025 0.00017 0.00022 0.00337 0.00302 2.03327 R15 2.02820 0.00009 0.00012 0.00171 0.00183 2.03003 R16 2.03289 -0.00035 0.00005 0.00043 0.00048 2.03337 A1 1.88662 0.00022 0.00061 0.00915 0.01032 1.89694 A2 1.90383 -0.00062 0.00104 -0.00864 -0.00662 1.89721 A3 2.02362 0.00019 -0.00057 -0.01240 -0.01574 2.00789 A4 1.86634 -0.00020 -0.00073 0.00116 0.00010 1.86644 A5 1.89138 0.00035 0.00036 0.00787 0.00916 1.90055 A6 1.88609 0.00003 -0.00075 0.00386 0.00376 1.88986 A7 1.89355 -0.00023 0.00016 -0.00731 -0.00617 1.88739 A8 1.89861 0.00151 0.00176 0.01814 0.01955 1.91816 A9 1.97598 -0.00216 -0.00151 -0.01652 -0.01945 1.95652 A10 1.87471 -0.00069 -0.00089 -0.00194 -0.00294 1.87176 A11 1.90466 0.00047 -0.00098 -0.00527 -0.00617 1.89848 A12 1.91359 0.00114 0.00145 0.01335 0.01538 1.92897 A13 2.20952 0.00095 0.00252 -0.00966 -0.00808 2.20144 A14 2.00010 -0.00104 -0.00100 0.00184 0.00131 2.00141 A15 2.07331 0.00009 -0.00150 0.00795 0.00690 2.08021 A16 2.12072 0.00007 -0.00139 0.00274 0.00155 2.12227 A17 2.13508 -0.00038 0.00422 -0.00560 -0.00179 2.13330 A18 2.02738 0.00031 -0.00285 0.00289 0.00023 2.02761 A19 2.01687 -0.00203 -0.00108 -0.02890 -0.03008 1.98679 A20 2.15544 0.00023 0.00060 -0.00663 -0.00490 2.15055 A21 2.04073 0.00028 -0.00089 0.01291 0.00973 2.05047 A22 2.08699 -0.00051 0.00029 -0.00625 -0.00482 2.08217 A23 2.12666 0.00016 0.00010 0.00142 0.00151 2.12817 A24 2.12823 -0.00011 0.00019 -0.00005 0.00013 2.12836 A25 2.02823 -0.00005 -0.00029 -0.00127 -0.00158 2.02665 A26 1.83253 0.00085 0.00087 -0.01221 -0.01630 1.81623 D1 1.11178 -0.00034 -0.00254 0.08597 0.08383 1.19560 D2 -3.13716 -0.00047 -0.00254 0.08953 0.08756 -3.04960 D3 -1.00520 0.00063 -0.00045 0.10858 0.10805 -0.89715 D4 -0.91157 0.00010 -0.00257 0.08422 0.08166 -0.82991 D5 1.12267 -0.00003 -0.00257 0.08778 0.08539 1.20807 D6 -3.02855 0.00107 -0.00048 0.10683 0.10589 -2.92267 D7 -3.04477 0.00042 -0.00200 0.09485 0.09287 -2.95189 D8 -1.01052 0.00029 -0.00200 0.09841 0.09661 -0.91391 D9 1.12144 0.00139 0.00009 0.11746 0.11710 1.23854 D10 0.22139 -0.00061 -0.00376 -0.05303 -0.05641 0.16498 D11 -2.94516 -0.00041 -0.00306 -0.04651 -0.04899 -2.99415 D12 2.34550 0.00008 -0.00307 -0.04350 -0.04677 2.29874 D13 -0.82105 0.00028 -0.00238 -0.03698 -0.03934 -0.86040 D14 -1.92116 0.00005 -0.00414 -0.03602 -0.03982 -1.96098 D15 1.19547 0.00025 -0.00344 -0.02950 -0.03240 1.16307 D16 1.48781 -0.00062 -0.00738 0.04608 0.03997 1.52778 D17 -1.66087 -0.00040 -0.00751 0.05055 0.04479 -1.61608 D18 -0.62290 0.00077 -0.00595 0.07004 0.06441 -0.55848 D19 2.51160 0.00099 -0.00607 0.07452 0.06924 2.58084 D20 -2.67179 0.00067 -0.00512 0.06776 0.06275 -2.60904 D21 0.46271 0.00089 -0.00525 0.07224 0.06758 0.53029 D22 3.11987 0.00049 0.00043 0.00668 0.00779 3.12766 D23 -0.01813 -0.00013 0.00212 -0.00331 -0.00029 -0.01843 D24 0.00417 0.00030 -0.00030 0.00001 0.00015 0.00433 D25 -3.13383 -0.00032 0.00139 -0.00998 -0.00794 3.14142 D26 -0.96665 0.00141 0.00606 -0.00118 0.00585 -0.96079 D27 2.17835 0.00083 0.00765 -0.01066 -0.00183 2.17653 D28 1.04158 0.00058 -0.01585 0.14471 0.12798 1.16956 D29 -3.13732 0.00041 0.00148 0.00762 0.00932 -3.12800 D30 0.01713 -0.00022 -0.00019 -0.00239 -0.00236 0.01477 D31 0.01154 0.00019 0.00162 0.00295 0.00435 0.01589 D32 -3.11719 -0.00044 -0.00006 -0.00705 -0.00733 -3.12452 D33 0.47004 -0.00017 0.01038 -0.14436 -0.13313 0.33690 D34 -2.67836 0.00004 0.01026 -0.14007 -0.12850 -2.80686 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.244251 0.001800 NO RMS Displacement 0.075550 0.001200 NO Predicted change in Energy=-5.235659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133747 -0.565674 -0.343458 2 6 0 0.384608 -1.883487 0.269569 3 1 0 -0.156100 -0.669884 -1.425245 4 1 0 0.575797 0.228080 -0.115846 5 1 0 1.431833 -1.989027 0.007255 6 1 0 0.327434 -1.834916 1.352608 7 6 0 -1.502931 -0.130699 0.135683 8 6 0 -2.184729 -0.665800 1.126260 9 1 0 -1.920366 0.707144 -0.396881 10 1 0 -3.148686 -0.289662 1.413595 11 1 0 -1.815774 -1.500851 1.689103 12 6 0 -0.373278 -3.091851 -0.249652 13 6 0 -0.037478 -3.737004 -1.347683 14 1 0 -1.222890 -3.427103 0.319081 15 1 0 -0.596163 -4.582899 -1.703118 16 1 0 0.812951 -3.448127 -1.940244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543089 0.000000 3 H 1.087024 2.153506 0.000000 4 H 1.088718 2.154950 1.748296 0.000000 5 H 2.144755 1.084725 2.512712 2.379814 0.000000 6 H 2.168018 1.085634 3.050831 2.544404 1.747405 7 C 1.514412 2.579339 2.131002 2.124405 3.476020 8 C 2.525197 2.969540 3.259682 3.156319 4.010314 9 H 2.194294 3.531066 2.463001 2.557208 4.320868 10 H 3.500468 4.041440 4.142361 4.059436 5.083973 11 H 2.799120 2.646349 3.625491 3.459285 3.689699 12 C 2.539241 1.517935 2.700946 3.455516 2.130880 13 C 3.327922 2.495834 3.070392 4.197072 2.655212 14 H 3.132565 2.229182 3.432633 4.096925 3.035268 15 H 4.266216 3.484284 3.947474 5.199850 3.710298 16 H 3.428483 2.741323 2.987124 4.110859 2.510924 6 7 8 9 10 6 H 0.000000 7 C 2.781276 0.000000 8 C 2.780112 1.316215 0.000000 9 H 3.817772 1.076967 2.067564 0.000000 10 H 3.804594 2.089698 1.073897 2.404209 0.000000 11 H 2.195032 2.094827 1.072488 3.039328 1.821960 12 C 2.153630 3.192651 3.325690 4.104574 4.280367 13 C 3.323052 4.165737 4.490365 4.919323 5.402633 14 H 2.450865 3.313357 3.033392 4.253360 3.840597 15 H 4.212114 4.901582 5.086510 5.607524 5.887373 16 H 3.698791 4.547319 5.111837 5.207616 6.076076 11 12 13 14 15 11 H 0.000000 12 C 2.893241 0.000000 13 C 4.169507 1.317064 0.000000 14 H 2.436989 1.075961 2.068658 0.000000 15 H 4.742745 2.094150 1.074245 2.412041 0.000000 16 H 4.886127 2.095752 1.076015 3.041323 1.824702 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 0.568069 -1.098230 -0.168423 2 6 0 -0.477909 -0.533881 0.815735 3 1 0 0.065374 -1.369315 -1.093318 4 1 0 0.980877 -2.015204 0.248777 5 1 0 -1.131862 -1.345664 1.115706 6 1 0 0.015905 -0.170569 1.711700 7 6 0 1.715676 -0.163772 -0.489714 8 6 0 1.981332 0.975321 0.113872 9 1 0 2.363102 -0.502360 -1.280951 10 1 0 2.825628 1.576970 -0.166197 11 1 0 1.369688 1.358523 0.907143 12 6 0 -1.317973 0.563998 0.188774 13 6 0 -2.420807 0.329040 -0.491819 14 1 0 -0.984459 1.578904 0.316939 15 1 0 -2.993194 1.121353 -0.937482 16 1 0 -2.801390 -0.667490 -0.632863 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6958273 2.1055821 1.8899040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8425204480 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) = -231.687748312 A.U. after 11 cycles Convg = 0.5353D-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 -0.001077052 0.001733590 0.000883943 2 6 0.000576585 -0.002930488 -0.000895317 3 1 0.000340987 -0.000172631 0.001357135 4 1 -0.000808684 0.000400961 -0.000543369 5 1 -0.000075655 0.000124889 0.000112456 6 1 0.000819158 0.000119956 -0.001691700 7 6 0.000294825 -0.000306038 0.000151870 8 6 -0.000981819 0.000500345 -0.000352237 9 1 0.000004464 -0.000249098 0.000320063 10 1 0.000610828 0.000085186 -0.000142732 11 1 -0.001316247 0.000621525 0.000711306 12 6 0.001817653 -0.001884884 0.000570101 13 6 -0.000322833 -0.000735456 0.000084681 14 1 0.000286832 0.002156235 -0.001252640 15 1 0.000136610 0.000631117 0.000235527 16 1 -0.000305654 -0.000095211 0.000450914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930488 RMS 0.000924128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002187096 RMS 0.000710928 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.66D-04 DEPred=-5.24D-04 R= 7.00D-01 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D+00 1.2587D+00 Trust test= 7.00D-01 RLast= 4.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00447 0.00885 0.01361 0.01564 Eigenvalues --- 0.02123 0.02487 0.03046 0.03115 0.03882 Eigenvalues --- 0.03944 0.05424 0.05596 0.06990 0.09571 Eigenvalues --- 0.09705 0.10259 0.11485 0.13678 0.15838 Eigenvalues --- 0.16006 0.16038 0.16081 0.16896 0.19398 Eigenvalues --- 0.20599 0.22568 0.27733 0.27953 0.30637 Eigenvalues --- 0.31348 0.31403 0.31743 0.32832 0.32975 Eigenvalues --- 0.33843 0.33878 0.33984 0.34319 0.42855 Eigenvalues --- 0.59606 0.61224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.29498833D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87071 0.12929 Iteration 1 RMS(Cart)= 0.08396892 RMS(Int)= 0.00369806 Iteration 2 RMS(Cart)= 0.00553218 RMS(Int)= 0.00124095 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00124091 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91602 0.00174 0.00119 0.00229 0.00404 2.92005 R2 2.05418 -0.00134 -0.00044 0.00160 0.00116 2.05534 R3 2.05738 -0.00035 -0.00013 0.00174 0.00161 2.05899 R4 2.86182 0.00023 0.00005 0.00058 0.00056 2.86239 R5 2.04983 -0.00011 0.00004 0.00070 0.00074 2.05057 R6 2.05155 -0.00173 -0.00056 0.00175 0.00119 2.05274 R7 2.86848 -0.00094 0.00101 -0.01110 -0.01116 2.85732 R8 2.48729 -0.00040 -0.00027 0.00050 -0.00048 2.48681 R9 2.03517 -0.00035 -0.00008 0.00089 0.00082 2.03599 R10 2.02937 -0.00056 -0.00021 0.00097 0.00076 2.03013 R11 2.02671 -0.00015 -0.00082 -0.00021 -0.00175 2.02496 R12 4.60524 0.00108 -0.00969 -0.05826 -0.06692 4.53832 R13 2.48889 -0.00067 -0.00041 0.00364 0.00323 2.49212 R14 2.03327 -0.00041 -0.00039 0.00243 0.00215 2.03542 R15 2.03003 -0.00065 -0.00024 0.00126 0.00102 2.03105 R16 2.03337 -0.00052 -0.00006 0.00000 -0.00006 2.03331 A1 1.89694 -0.00075 -0.00133 -0.00354 -0.00431 1.89263 A2 1.89721 0.00068 0.00086 -0.00799 -0.00809 1.88912 A3 2.00789 0.00084 0.00203 0.01929 0.02190 2.02979 A4 1.86644 -0.00005 -0.00001 -0.00422 -0.00422 1.86222 A5 1.90055 -0.00018 -0.00118 -0.00023 -0.00296 1.89759 A6 1.88986 -0.00059 -0.00049 -0.00486 -0.00416 1.88569 A7 1.88739 0.00084 0.00080 -0.01451 -0.01417 1.87322 A8 1.91816 -0.00084 -0.00253 0.01290 0.01169 1.92985 A9 1.95652 -0.00015 0.00252 0.00653 0.00728 1.96380 A10 1.87176 -0.00025 0.00038 -0.00646 -0.00624 1.86552 A11 1.89848 0.00028 0.00080 -0.00960 -0.00688 1.89160 A12 1.92897 0.00015 -0.00199 0.00969 0.00668 1.93565 A13 2.20144 0.00105 0.00104 0.01199 0.01262 2.21407 A14 2.00141 -0.00033 -0.00017 -0.00959 -0.00956 1.99185 A15 2.08021 -0.00072 -0.00089 -0.00233 -0.00300 2.07720 A16 2.12227 0.00005 -0.00020 -0.00418 -0.00379 2.11848 A17 2.13330 -0.00051 0.00023 0.00477 0.00380 2.13710 A18 2.02761 0.00045 -0.00003 -0.00061 -0.00005 2.02757 A19 1.98679 -0.00033 0.00389 -0.00853 -0.00441 1.98237 A20 2.15055 0.00122 0.00063 -0.00718 -0.00454 2.14601 A21 2.05047 -0.00094 -0.00126 0.02260 0.01717 2.06763 A22 2.08217 -0.00028 0.00062 -0.01539 -0.01271 2.06946 A23 2.12817 -0.00010 -0.00020 0.00053 0.00030 2.12847 A24 2.12836 -0.00011 -0.00002 -0.00022 -0.00027 2.12809 A25 2.02665 0.00021 0.00020 -0.00029 -0.00012 2.02654 A26 1.81623 0.00219 0.00211 0.05242 0.05118 1.86741 D1 1.19560 0.00017 -0.01084 -0.00434 -0.01568 1.17992 D2 -3.04960 -0.00012 -0.01132 -0.01327 -0.02491 -3.07452 D3 -0.89715 -0.00064 -0.01397 0.01311 -0.00230 -0.89945 D4 -0.82991 0.00027 -0.01056 0.00692 -0.00408 -0.83400 D5 1.20807 -0.00002 -0.01104 -0.00201 -0.01331 1.19475 D6 -2.92267 -0.00054 -0.01369 0.02437 0.00930 -2.91336 D7 -2.95189 -0.00006 -0.01201 0.00607 -0.00750 -2.95940 D8 -0.91391 -0.00034 -0.01249 -0.00286 -0.01673 -0.93064 D9 1.23854 -0.00086 -0.01514 0.02352 0.00588 1.24443 D10 0.16498 0.00031 0.00729 -0.05583 -0.05000 0.11498 D11 -2.99415 0.00055 0.00633 -0.05071 -0.04484 -3.03899 D12 2.29874 -0.00023 0.00605 -0.04714 -0.04247 2.25627 D13 -0.86040 0.00002 0.00509 -0.04202 -0.03731 -0.89771 D14 -1.96098 -0.00070 0.00515 -0.05490 -0.05124 -2.01222 D15 1.16307 -0.00046 0.00419 -0.04978 -0.04609 1.11699 D16 1.52778 0.00136 -0.00517 0.16517 0.15867 1.68645 D17 -1.61608 0.00196 -0.00579 0.18233 0.17538 -1.44070 D18 -0.55848 0.00022 -0.00833 0.18552 0.17632 -0.38216 D19 2.58084 0.00082 -0.00895 0.20268 0.19304 2.77388 D20 -2.60904 0.00027 -0.00811 0.19352 0.18418 -2.42486 D21 0.53029 0.00087 -0.00874 0.21068 0.20090 0.73118 D22 3.12766 0.00034 -0.00101 -0.00156 -0.00172 3.12595 D23 -0.01843 0.00037 0.00004 -0.00711 -0.00712 -0.02555 D24 0.00433 0.00008 -0.00002 -0.00683 -0.00705 -0.00272 D25 3.14142 0.00011 0.00103 -0.01238 -0.01245 3.12897 D26 -0.96079 0.00084 -0.00076 0.04257 0.04336 -0.91744 D27 2.17653 0.00087 0.00024 0.03729 0.03821 2.21473 D28 1.16956 -0.00044 -0.01655 0.10228 0.08527 1.25483 D29 -3.12800 0.00046 -0.00120 0.02132 0.02007 -3.10793 D30 0.01477 0.00041 0.00031 0.00362 0.00389 0.01865 D31 0.01589 -0.00015 -0.00056 0.00382 0.00330 0.01919 D32 -3.12452 -0.00020 0.00095 -0.01388 -0.01288 -3.13740 D33 0.33690 0.00022 0.01721 -0.16233 -0.14870 0.18821 D34 -2.80686 0.00079 0.01661 -0.14586 -0.13272 -2.93958 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.268258 0.001800 NO RMS Displacement 0.082770 0.001200 NO Predicted change in Energy=-4.902219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162475 -0.549184 -0.340533 2 6 0 0.381037 -1.881095 0.223674 3 1 0 -0.219545 -0.632103 -1.423504 4 1 0 0.563312 0.234182 -0.124359 5 1 0 1.413740 -1.970570 -0.097250 6 1 0 0.388749 -1.860726 1.309717 7 6 0 -1.509880 -0.098146 0.184261 8 6 0 -2.206578 -0.654681 1.152062 9 1 0 -1.901129 0.779300 -0.303389 10 1 0 -3.151751 -0.250801 1.464548 11 1 0 -1.875268 -1.534419 1.666399 12 6 0 -0.382960 -3.081396 -0.288005 13 6 0 0.021865 -3.805927 -1.312861 14 1 0 -1.305923 -3.348220 0.198906 15 1 0 -0.549534 -4.637892 -1.682318 16 1 0 0.936821 -3.590082 -1.836319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545225 0.000000 3 H 1.087638 2.152643 0.000000 4 H 1.089569 2.151452 1.746737 0.000000 5 H 2.136347 1.085114 2.493605 2.363237 0.000000 6 H 2.178834 1.086262 3.057783 2.544737 1.744198 7 C 1.514709 2.599236 2.129550 2.122219 3.483213 8 C 2.533244 3.010274 3.253052 3.176731 4.049574 9 H 2.188416 3.544542 2.464638 2.530351 4.311918 10 H 3.504729 4.083898 4.133288 4.069586 5.122551 11 H 2.816402 2.700472 3.619819 3.504488 3.757427 12 C 2.542336 1.512028 2.704644 3.451849 2.120955 13 C 3.403789 2.488960 3.184915 4.245961 2.604528 14 H 3.071330 2.235822 3.345104 4.053657 3.063036 15 H 4.320618 3.478319 4.027683 5.234765 3.671716 16 H 3.562708 2.733698 3.202693 4.206579 2.423765 6 7 8 9 10 6 H 0.000000 7 C 2.824559 0.000000 8 C 2.866204 1.315963 0.000000 9 H 3.849077 1.077399 2.065898 0.000000 10 H 3.892425 2.087626 1.074299 2.398076 0.000000 11 H 2.315053 2.095977 1.071563 3.038754 1.821490 12 C 2.153669 3.223781 3.359810 4.148499 4.330118 13 C 3.285777 4.281969 4.579537 5.073583 5.515865 14 H 2.513654 3.256500 2.995804 4.200356 3.821379 15 H 4.188712 5.001568 5.161926 5.751019 5.993402 16 H 3.631611 4.718337 5.237171 5.430961 6.225989 11 12 13 14 15 11 H 0.000000 12 C 2.905136 0.000000 13 C 4.199387 1.318772 0.000000 14 H 2.401575 1.077097 2.063482 0.000000 15 H 4.754264 2.096315 1.074784 2.402994 0.000000 16 H 4.939901 2.097107 1.075983 3.038179 1.825068 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 0.591319 -1.087836 -0.184080 2 6 0 -0.499700 -0.549530 0.768614 3 1 0 0.124526 -1.342073 -1.132988 4 1 0 0.979776 -2.016664 0.232503 5 1 0 -1.160694 -1.377382 1.003604 6 1 0 -0.059783 -0.221120 1.705943 7 6 0 1.763806 -0.166583 -0.450370 8 6 0 2.009925 0.986771 0.133545 9 1 0 2.451841 -0.533172 -1.194016 10 1 0 2.880749 1.564862 -0.114639 11 1 0 1.357415 1.408291 0.871650 12 6 0 -1.321912 0.554213 0.142557 13 6 0 -2.487986 0.340656 -0.435217 14 1 0 -0.930870 1.557697 0.158211 15 1 0 -3.044942 1.132476 -0.902104 16 1 0 -2.930731 -0.639062 -0.478451 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9298183 2.0460489 1.8214763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9937119073 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) = -231.688336663 A.U. after 12 cycles Convg = 0.7349D-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 -0.000535834 0.001810412 0.001167173 2 6 0.001435284 -0.001360629 0.000009670 3 1 0.000334011 -0.000297911 0.001438132 4 1 -0.001351018 0.000138383 -0.000501145 5 1 -0.000001354 -0.000351249 0.000445902 6 1 -0.001296103 0.001120182 -0.001415967 7 6 0.000698861 -0.000577648 -0.000707216 8 6 -0.000992488 0.000547225 -0.000591581 9 1 0.000065405 -0.000166644 0.000671761 10 1 0.000721168 -0.000294474 -0.000182289 11 1 -0.000035611 0.000155013 0.001366379 12 6 0.000167404 -0.005195210 -0.003300751 13 6 -0.001266858 0.000684592 0.000112217 14 1 0.001691246 0.003615021 -0.000043672 15 1 0.000660165 0.000477181 0.000888213 16 1 -0.000294279 -0.000304246 0.000643173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195210 RMS 0.001310311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002808211 RMS 0.000838231 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.88D-04 DEPred=-4.90D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 5.0454D+00 1.5672D+00 Trust test= 1.20D+00 RLast= 5.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00451 0.00957 0.01354 0.01750 Eigenvalues --- 0.02146 0.02554 0.03058 0.03317 0.03774 Eigenvalues --- 0.04104 0.05328 0.05568 0.06601 0.09543 Eigenvalues --- 0.09836 0.10379 0.11983 0.14265 0.15607 Eigenvalues --- 0.16000 0.16033 0.16069 0.16326 0.19625 Eigenvalues --- 0.20462 0.22665 0.27904 0.28170 0.30493 Eigenvalues --- 0.31349 0.31436 0.31770 0.32208 0.33209 Eigenvalues --- 0.33840 0.33875 0.33998 0.34040 0.42983 Eigenvalues --- 0.59356 0.61468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.36812922D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29294 -0.33598 0.04304 Iteration 1 RMS(Cart)= 0.10698427 RMS(Int)= 0.01558891 Iteration 2 RMS(Cart)= 0.02480320 RMS(Int)= 0.00288958 Iteration 3 RMS(Cart)= 0.00062471 RMS(Int)= 0.00286867 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00286867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92005 0.00099 0.00158 0.00262 0.00462 2.92467 R2 2.05534 -0.00143 0.00019 -0.00236 -0.00217 2.05317 R3 2.05899 -0.00090 0.00043 -0.00134 -0.00091 2.05808 R4 2.86239 -0.00082 0.00018 -0.00089 -0.00085 2.86154 R5 2.05057 -0.00010 0.00023 0.00089 0.00112 2.05169 R6 2.05274 -0.00140 0.00016 -0.00172 -0.00156 2.05118 R7 2.85732 0.00098 -0.00293 -0.00390 -0.00879 2.84852 R8 2.48681 -0.00048 -0.00023 -0.00055 -0.00143 2.48538 R9 2.03599 -0.00046 0.00021 -0.00055 -0.00034 2.03565 R10 2.03013 -0.00080 0.00015 -0.00103 -0.00088 2.02925 R11 2.02496 -0.00001 -0.00078 0.00235 0.00104 2.02600 R12 4.53832 0.00021 -0.02283 -0.02302 -0.04401 4.49431 R13 2.49212 -0.00202 0.00081 -0.00067 0.00014 2.49226 R14 2.03542 -0.00158 0.00050 -0.00149 -0.00141 2.03401 R15 2.03105 -0.00103 0.00022 -0.00156 -0.00134 2.02971 R16 2.03331 -0.00062 -0.00004 -0.00134 -0.00138 2.03193 A1 1.89263 -0.00090 -0.00171 -0.00454 -0.00471 1.88791 A2 1.88912 0.00125 -0.00209 0.00429 0.00068 1.88980 A3 2.02979 0.00023 0.00709 0.00508 0.01209 2.04188 A4 1.86222 -0.00006 -0.00124 -0.00165 -0.00293 1.85929 A5 1.89759 0.00049 -0.00126 0.00373 -0.00026 1.89732 A6 1.88569 -0.00102 -0.00138 -0.00743 -0.00605 1.87965 A7 1.87322 0.00086 -0.00389 0.00780 0.00332 1.87654 A8 1.92985 -0.00177 0.00258 -0.01409 -0.00909 1.92077 A9 1.96380 0.00054 0.00297 0.00235 0.00208 1.96587 A10 1.86552 0.00036 -0.00170 0.00206 -0.00005 1.86548 A11 1.89160 -0.00032 -0.00175 0.00057 0.00264 1.89425 A12 1.93565 0.00038 0.00130 0.00186 0.00130 1.93695 A13 2.21407 0.00036 0.00405 0.00095 0.00425 2.21832 A14 1.99185 0.00018 -0.00286 -0.00106 -0.00361 1.98824 A15 2.07720 -0.00054 -0.00118 -0.00009 -0.00091 2.07629 A16 2.11848 0.00012 -0.00118 0.00296 0.00248 2.12097 A17 2.13710 -0.00018 0.00119 -0.00552 -0.00579 2.13131 A18 2.02757 0.00006 -0.00002 0.00257 0.00328 2.03085 A19 1.98237 -0.00079 0.00000 -0.03772 -0.03751 1.94486 A20 2.14601 0.00199 -0.00112 0.00692 0.01141 2.15742 A21 2.06763 -0.00274 0.00461 -0.00930 -0.01600 2.05164 A22 2.06946 0.00075 -0.00352 0.00256 0.00467 2.07413 A23 2.12847 -0.00025 0.00002 -0.00067 -0.00071 2.12776 A24 2.12809 0.00002 -0.00009 0.00060 0.00045 2.12854 A25 2.02654 0.00024 0.00003 0.00037 0.00034 2.02687 A26 1.86741 0.00281 0.01569 0.03605 0.03857 1.90598 D1 1.17992 0.00029 -0.00820 0.04966 0.04063 1.22055 D2 -3.07452 0.00027 -0.01107 0.04907 0.03763 -3.03688 D3 -0.89945 -0.00019 -0.00532 0.04251 0.03397 -0.86548 D4 -0.83400 0.00017 -0.00471 0.05172 0.04618 -0.78782 D5 1.19475 0.00015 -0.00758 0.05113 0.04318 1.23793 D6 -2.91336 -0.00030 -0.00183 0.04457 0.03951 -2.87385 D7 -2.95940 0.00038 -0.00619 0.05459 0.04516 -2.91423 D8 -0.93064 0.00036 -0.00906 0.05400 0.04216 -0.88848 D9 1.24443 -0.00010 -0.00332 0.04745 0.03849 1.28292 D10 0.11498 0.00088 -0.01222 -0.03685 -0.05210 0.06288 D11 -3.03899 0.00062 -0.01103 -0.05629 -0.06789 -3.10689 D12 2.25627 0.00025 -0.01043 -0.03622 -0.04982 2.20644 D13 -0.89771 -0.00002 -0.00924 -0.05566 -0.06562 -0.96333 D14 -2.01222 -0.00011 -0.01330 -0.04016 -0.05659 -2.06881 D15 1.11699 -0.00038 -0.01211 -0.05959 -0.07238 1.04461 D16 1.68645 0.00107 0.04476 0.20135 0.24485 1.93129 D17 -1.44070 0.00105 0.04945 0.18656 0.23415 -1.20655 D18 -0.38216 -0.00011 0.04888 0.18990 0.23772 -0.14444 D19 2.77388 -0.00013 0.05357 0.17510 0.22702 3.00090 D20 -2.42486 -0.00057 0.05125 0.18600 0.23544 -2.18942 D21 0.73118 -0.00059 0.05594 0.17120 0.22474 0.95592 D22 3.12595 0.00002 -0.00084 -0.01249 -0.01061 3.11534 D23 -0.02555 0.00034 -0.00207 -0.01131 -0.01292 -0.03847 D24 -0.00272 0.00029 -0.00207 0.00780 0.00591 0.00319 D25 3.12897 0.00061 -0.00331 0.00898 0.00359 3.13256 D26 -0.91744 0.00009 0.01245 0.02031 0.03797 -0.87947 D27 2.21473 0.00040 0.01127 0.02144 0.03577 2.25050 D28 1.25483 0.00032 0.01947 0.17794 0.19870 1.45353 D29 -3.10793 -0.00050 0.00548 -0.01986 -0.01471 -3.12264 D30 0.01865 0.00038 0.00124 0.00575 0.00667 0.02532 D31 0.01919 -0.00051 0.00078 -0.00514 -0.00404 0.01516 D32 -3.13740 0.00037 -0.00346 0.02047 0.01734 -3.12007 D33 0.18821 -0.00062 -0.03783 -0.21921 -0.26013 -0.07193 D34 -2.93958 -0.00065 -0.03335 -0.23339 -0.27038 3.07323 Item Value Threshold Converged? Maximum Force 0.002808 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.438940 0.001800 NO RMS Displacement 0.125353 0.001200 NO Predicted change in Energy=-3.880398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203335 -0.519146 -0.349905 2 6 0 0.360296 -1.870136 0.152522 3 1 0 -0.311663 -0.577675 -1.429395 4 1 0 0.538161 0.254201 -0.154382 5 1 0 1.390094 -1.940108 -0.184190 6 1 0 0.381799 -1.883951 1.237657 7 6 0 -1.517032 -0.058371 0.245801 8 6 0 -2.207323 -0.648851 1.196909 9 1 0 -1.880229 0.869776 -0.162900 10 1 0 -3.122148 -0.228413 1.570335 11 1 0 -1.897028 -1.577462 1.633747 12 6 0 -0.401715 -3.053412 -0.387270 13 6 0 0.095625 -3.903612 -1.264289 14 1 0 -1.407390 -3.201413 -0.033371 15 1 0 -0.478127 -4.728487 -1.643801 16 1 0 1.100496 -3.814699 -1.636442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547671 0.000000 3 H 1.086490 2.150453 0.000000 4 H 1.089088 2.153749 1.743525 0.000000 5 H 2.141404 1.085705 2.510525 2.354076 0.000000 6 H 2.173805 1.085436 3.049658 2.556153 1.743979 7 C 1.514259 2.610662 2.128116 2.116995 3.489586 8 C 2.534842 3.029018 3.239763 3.190482 4.064012 9 H 2.185418 3.553387 2.481839 2.495520 4.311718 10 H 3.505898 4.102788 4.125432 4.074976 5.135036 11 H 2.814872 2.715731 3.591072 3.533064 3.773802 12 C 2.542292 1.507374 2.687639 3.446434 2.119261 13 C 3.518535 2.492475 3.354848 4.326101 2.587974 14 H 2.957109 2.220713 3.167570 3.967503 3.072385 15 H 4.412282 3.478492 4.159678 5.298905 3.660024 16 H 3.770387 2.744014 3.537709 4.366769 2.388931 6 7 8 9 10 6 H 0.000000 7 C 2.814619 0.000000 8 C 2.868917 1.315208 0.000000 9 H 3.829013 1.077221 2.064533 0.000000 10 H 3.889618 2.087990 1.073834 2.398434 0.000000 11 H 2.333211 2.092469 1.072114 3.035983 1.823423 12 C 2.149865 3.258064 3.398787 4.198541 4.383331 13 C 3.228105 4.434740 4.685567 5.282262 5.647676 14 H 2.559769 3.157320 2.944326 4.100601 3.788271 15 H 4.139283 5.143920 5.263382 5.958146 6.129615 16 H 3.536207 4.950181 5.384434 5.744593 6.401217 11 12 13 14 15 11 H 0.000000 12 C 2.915287 0.000000 13 C 4.216664 1.318845 0.000000 14 H 2.378286 1.076351 2.065744 0.000000 15 H 4.762831 2.095373 1.074077 2.406028 0.000000 16 H 4.968351 2.096813 1.075253 3.038987 1.824038 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 0.632361 -1.076531 -0.203373 2 6 0 -0.509324 -0.557604 0.703577 3 1 0 0.210696 -1.314953 -1.175903 4 1 0 1.000299 -2.013253 0.212903 5 1 0 -1.157087 -1.399608 0.927603 6 1 0 -0.104910 -0.210632 1.649214 7 6 0 1.822719 -0.161699 -0.401135 8 6 0 2.028282 1.006727 0.166577 9 1 0 2.571462 -0.557011 -1.067107 10 1 0 2.921105 1.572973 -0.021449 11 1 0 1.313797 1.451176 0.830960 12 6 0 -1.332809 0.517602 0.041776 13 6 0 -2.582407 0.346718 -0.343781 14 1 0 -0.864459 1.472517 -0.123499 15 1 0 -3.138743 1.127101 -0.828687 16 1 0 -3.105092 -0.579583 -0.185872 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3126435 1.9734807 1.7447717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2321372540 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) = -231.688911740 A.U. after 13 cycles Convg = 0.2231D-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 0.000624331 0.000812933 -0.000241950 2 6 0.001598499 0.001706638 -0.000335471 3 1 0.000246011 0.000283497 0.000103979 4 1 -0.000953327 -0.000099366 -0.000176389 5 1 -0.000438318 -0.000292495 0.000457656 6 1 -0.001477610 0.000428197 -0.000123432 7 6 0.001503715 0.000377205 -0.000017526 8 6 -0.000532797 -0.001193393 -0.000212173 9 1 -0.000237440 -0.000359214 0.000008568 10 1 0.000418564 -0.000338939 -0.000263709 11 1 -0.000366306 0.000388665 0.001897517 12 6 -0.000344639 -0.006095658 -0.001987872 13 6 -0.000672973 0.000875794 0.001330891 14 1 0.000962606 0.002703217 -0.000685111 15 1 0.000107559 0.000320109 0.000543552 16 1 -0.000437874 0.000482812 -0.000298531 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095658 RMS 0.001234009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002508503 RMS 0.000696958 Search for a local minimum. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -5.75D-04 DEPred=-3.88D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 7.46D-01 DXNew= 5.0454D+00 2.2370D+00 Trust test= 1.48D+00 RLast= 7.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00436 0.01019 0.01411 0.01729 Eigenvalues --- 0.02161 0.02543 0.03138 0.03363 0.03751 Eigenvalues --- 0.04082 0.05287 0.05539 0.06474 0.09613 Eigenvalues --- 0.09989 0.10570 0.11925 0.13141 0.15532 Eigenvalues --- 0.15990 0.16032 0.16128 0.16669 0.19649 Eigenvalues --- 0.20326 0.22387 0.27734 0.28276 0.30434 Eigenvalues --- 0.31355 0.31432 0.31635 0.32184 0.33221 Eigenvalues --- 0.33764 0.33859 0.33894 0.34007 0.43134 Eigenvalues --- 0.59291 0.61327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.01311654D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.688336663380 Crem= 0.328D-02 DidBck=T Rises=F En-DIIS coefs: 0.78165 0.00328 0.09329 0.12178 RFO step: Lambda=-4.78955570D-04 EMin= 7.57964458D-04 Iteration 1 RMS(Cart)= 0.01901260 RMS(Int)= 0.00194550 Iteration 2 RMS(Cart)= 0.00048514 RMS(Int)= 0.00191630 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00191630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00191630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92467 0.00010 -0.00075 0.00051 -0.00039 2.92429 R2 2.05317 -0.00014 -0.00019 -0.00061 -0.00080 2.05236 R3 2.05808 -0.00075 -0.00027 -0.00221 -0.00249 2.05559 R4 2.86154 -0.00056 0.00011 -0.00095 -0.00089 2.86065 R5 2.05169 -0.00054 -0.00036 -0.00122 -0.00158 2.05010 R6 2.05118 -0.00016 -0.00044 -0.00061 -0.00105 2.05012 R7 2.84852 0.00220 0.00527 0.00241 0.00908 2.85761 R8 2.48538 0.00096 0.00016 0.00162 0.00195 2.48733 R9 2.03565 -0.00023 -0.00017 -0.00048 -0.00066 2.03499 R10 2.02925 -0.00058 -0.00017 -0.00128 -0.00145 2.02780 R11 2.02600 -0.00055 -0.00062 -0.00109 -0.00149 2.02452 R12 4.49431 0.00006 0.01488 0.01052 0.02422 4.51853 R13 2.49226 -0.00251 -0.00111 -0.00363 -0.00474 2.48752 R14 2.03401 -0.00116 -0.00052 -0.00450 -0.00452 2.02949 R15 2.02971 -0.00050 -0.00015 -0.00147 -0.00162 2.02809 R16 2.03193 -0.00027 0.00026 -0.00106 -0.00081 2.03113 A1 1.88791 0.00020 0.00070 0.00482 0.00436 1.89228 A2 1.88980 0.00106 0.00240 0.00645 0.00958 1.89938 A3 2.04188 -0.00129 -0.00543 -0.00726 -0.01195 2.02993 A4 1.85929 -0.00031 0.00154 -0.00276 -0.00115 1.85814 A5 1.89732 0.00061 -0.00042 0.00370 0.00483 1.90215 A6 1.87965 -0.00021 0.00176 -0.00476 -0.00494 1.87470 A7 1.87654 0.00016 0.00307 0.01343 0.01648 1.89302 A8 1.92077 -0.00075 -0.00291 -0.01462 -0.01899 1.90178 A9 1.96587 0.00068 0.00035 0.00166 0.00433 1.97020 A10 1.86548 0.00044 0.00171 0.00356 0.00570 1.87118 A11 1.89425 -0.00018 0.00165 0.00639 0.00543 1.89968 A12 1.93695 -0.00033 -0.00359 -0.00915 -0.01183 1.92512 A13 2.21832 0.00063 -0.00266 0.00346 0.00145 2.21977 A14 1.98824 -0.00009 0.00268 -0.00067 0.00166 1.98991 A15 2.07629 -0.00053 0.00000 -0.00256 -0.00293 2.07337 A16 2.12097 -0.00040 0.00008 -0.00087 -0.00132 2.11964 A17 2.13131 0.00090 0.00066 0.00316 0.00495 2.13626 A18 2.03085 -0.00050 -0.00074 -0.00232 -0.00362 2.02724 A19 1.94486 -0.00145 0.01280 -0.04797 -0.03509 1.90977 A20 2.15742 0.00088 -0.00092 0.01099 0.00611 2.16353 A21 2.05164 -0.00144 -0.00138 -0.02021 -0.01372 2.03792 A22 2.07413 0.00055 0.00230 0.00917 0.00748 2.08160 A23 2.12776 -0.00031 -0.00009 -0.00221 -0.00231 2.12545 A24 2.12854 -0.00001 -0.00006 0.00041 0.00035 2.12889 A25 2.02687 0.00032 0.00014 0.00184 0.00198 2.02885 A26 1.90598 0.00151 -0.01744 0.00782 -0.00028 1.90570 D1 1.22055 0.00016 -0.01571 0.03885 0.02366 1.24421 D2 -3.03688 0.00037 -0.01352 0.04287 0.02940 -3.00749 D3 -0.86548 -0.00013 -0.02008 0.02110 0.00310 -0.86238 D4 -0.78782 -0.00012 -0.01915 0.03626 0.01770 -0.77012 D5 1.23793 0.00009 -0.01696 0.04028 0.02344 1.26137 D6 -2.87385 -0.00041 -0.02352 0.01851 -0.00286 -2.87671 D7 -2.91423 0.00021 -0.01956 0.04250 0.02501 -2.88922 D8 -0.88848 0.00042 -0.01737 0.04652 0.03075 -0.85774 D9 1.28292 -0.00008 -0.02393 0.02475 0.00445 1.28737 D10 0.06288 0.00035 0.02900 -0.01909 0.01177 0.07466 D11 -3.10689 0.00048 0.03044 -0.00922 0.02160 -3.08529 D12 2.20644 0.00017 0.02571 -0.01490 0.01282 2.21927 D13 -0.96333 0.00031 0.02714 -0.00503 0.02265 -0.94068 D14 -2.06881 0.00001 0.02823 -0.01874 0.01133 -2.05747 D15 1.04461 0.00015 0.02966 -0.00887 0.02116 1.06577 D16 1.93129 -0.00009 -0.09245 0.10562 0.01360 1.94489 D17 -1.20655 0.00016 -0.09430 0.12172 0.02807 -1.17849 D18 -0.14444 -0.00059 -0.09767 0.08364 -0.01346 -0.15790 D19 3.00090 -0.00034 -0.09952 0.09974 0.00101 3.00191 D20 -2.18942 -0.00082 -0.09866 0.08070 -0.01683 -2.20625 D21 0.95592 -0.00057 -0.10051 0.09680 -0.00236 0.95356 D22 3.11534 0.00023 0.00174 0.00730 0.00743 3.12277 D23 -0.03847 0.00043 0.00439 0.00400 0.00810 -0.03037 D24 0.00319 0.00008 0.00021 -0.00304 -0.00288 0.00031 D25 3.13256 0.00028 0.00286 -0.00634 -0.00221 3.13035 D26 -0.87947 -0.00010 -0.01833 0.00603 -0.01529 -0.89475 D27 2.25050 0.00009 -0.01580 0.00290 -0.01464 2.23586 D28 1.45353 0.00037 -0.07731 0.13305 0.05598 1.50951 D29 -3.12264 -0.00009 -0.00224 0.00036 -0.00169 -3.12433 D30 0.02532 -0.00043 -0.00200 -0.00788 -0.00969 0.01563 D31 0.01516 -0.00035 -0.00036 -0.01599 -0.01654 -0.00139 D32 -3.12007 -0.00068 -0.00012 -0.02423 -0.02454 3.13857 D33 -0.07193 -0.00136 0.10499 -0.15770 -0.05115 -0.12308 D34 3.07323 -0.00112 0.10323 -0.14240 -0.03740 3.03584 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.079341 0.001800 NO RMS Displacement 0.019181 0.001200 NO Predicted change in Energy=-1.625157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199652 -0.512000 -0.356276 2 6 0 0.357377 -1.865706 0.145567 3 1 0 -0.306454 -0.563874 -1.435830 4 1 0 0.534308 0.265485 -0.156109 5 1 0 1.395571 -1.944238 -0.159260 6 1 0 0.339814 -1.873828 1.230273 7 6 0 -1.512759 -0.061622 0.247435 8 6 0 -2.192471 -0.654548 1.206038 9 1 0 -1.893599 0.856466 -0.166967 10 1 0 -3.110991 -0.242940 1.578021 11 1 0 -1.872337 -1.574416 1.652244 12 6 0 -0.403127 -3.053250 -0.400389 13 6 0 0.096970 -3.913862 -1.261778 14 1 0 -1.416104 -3.174595 -0.064920 15 1 0 -0.480089 -4.736554 -1.638581 16 1 0 1.104023 -3.832276 -1.628440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547465 0.000000 3 H 1.086064 2.153196 0.000000 4 H 1.087771 2.159697 1.741379 0.000000 5 H 2.152872 1.084866 2.536124 2.371637 0.000000 6 H 2.159337 1.084878 3.040024 2.556667 1.746534 7 C 1.513790 2.600482 2.130918 2.111950 3.488271 8 C 2.536232 3.015497 3.247268 3.183901 4.049862 9 H 2.185862 3.546095 2.479195 2.498821 4.320028 10 H 3.505680 4.088382 4.129373 4.068649 5.120709 11 H 2.821481 2.706760 3.606853 3.528075 3.754669 12 C 2.549765 1.512182 2.697866 3.457233 2.126820 13 C 3.532788 2.498675 3.378679 4.345195 2.604099 14 H 2.941778 2.214211 3.150648 3.955575 3.070537 15 H 4.423778 3.482283 4.181210 5.314802 3.674713 16 H 3.787111 2.751723 3.564968 4.391353 2.410016 6 7 8 9 10 6 H 0.000000 7 C 2.771658 0.000000 8 C 2.810640 1.316240 0.000000 9 H 3.794063 1.076872 2.063403 0.000000 10 H 3.832594 2.087505 1.073067 2.394936 0.000000 11 H 2.271853 2.095549 1.071327 3.036308 1.820055 12 C 2.145239 3.255887 3.396488 4.190689 4.375440 13 C 3.229710 4.439449 4.685593 5.283655 5.641910 14 H 2.540229 3.130097 2.927237 4.060526 3.763841 15 H 4.134943 5.145721 5.261832 5.953615 6.120517 16 H 3.548489 4.958255 5.385080 5.753777 6.397739 11 12 13 14 15 11 H 0.000000 12 C 2.925548 0.000000 13 C 4.224063 1.316337 0.000000 14 H 2.391104 1.073958 2.066005 0.000000 15 H 4.771477 2.091065 1.073219 2.406708 0.000000 16 H 4.971875 2.094395 1.074827 3.037791 1.824070 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 0.638745 -1.083298 -0.203008 2 6 0 -0.501446 -0.555710 0.700465 3 1 0 0.219762 -1.334035 -1.173121 4 1 0 1.019073 -2.011495 0.217761 5 1 0 -1.144195 -1.388899 0.964293 6 1 0 -0.073730 -0.175816 1.622257 7 6 0 1.820373 -0.158064 -0.401142 8 6 0 2.020366 1.010494 0.170664 9 1 0 2.565894 -0.538306 -1.078835 10 1 0 2.904956 1.585495 -0.025163 11 1 0 1.312791 1.447777 0.845840 12 6 0 -1.336434 0.512175 0.030309 13 6 0 -2.590050 0.344358 -0.334419 14 1 0 -0.853876 1.451409 -0.165556 15 1 0 -3.145717 1.122179 -0.822299 16 1 0 -3.114291 -0.578046 -0.162392 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3155807 1.9737372 1.7439043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2702992972 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) = -231.689154506 A.U. after 11 cycles Convg = 0.2733D-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 0.000186167 -0.000392415 -0.000818792 2 6 -0.000170373 0.000095303 0.000846889 3 1 -0.000325511 0.000320543 -0.000080555 4 1 0.000563812 -0.000339438 0.000137238 5 1 -0.000351847 0.000293110 -0.000095282 6 1 0.000508714 -0.000518504 0.000360147 7 6 -0.000622431 -0.000613617 -0.000314586 8 6 0.000058836 -0.000209696 -0.001048019 9 1 -0.000053830 0.000049602 0.000061387 10 1 0.000005317 0.000185151 -0.000018885 11 1 0.000001046 -0.000149770 0.001702618 12 6 0.000289136 0.000590259 -0.000644475 13 6 0.000334862 -0.000056251 -0.000267510 14 1 -0.000441467 0.000999915 0.000058868 15 1 -0.000059787 -0.000194476 -0.000001691 16 1 0.000077356 -0.000059716 0.000122647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702618 RMS 0.000466143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001913755 RMS 0.000398904 Search for a local minimum. Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -2.43D-04 DEPred=-1.63D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D+00 4.1749D-01 Trust test= 1.49D+00 RLast= 1.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00440 0.00860 0.01346 0.01737 Eigenvalues --- 0.02171 0.02508 0.03105 0.03386 0.03892 Eigenvalues --- 0.04125 0.05269 0.05496 0.05930 0.09239 Eigenvalues --- 0.09630 0.10607 0.11184 0.12848 0.15487 Eigenvalues --- 0.15998 0.16033 0.16086 0.16714 0.19916 Eigenvalues --- 0.20944 0.23648 0.27580 0.28063 0.30509 Eigenvalues --- 0.31392 0.31445 0.31696 0.32503 0.33459 Eigenvalues --- 0.33817 0.33870 0.33974 0.34188 0.43273 Eigenvalues --- 0.59183 0.61386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.70175399D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32362 0.14827 -0.38014 0.14583 -0.23758 Iteration 1 RMS(Cart)= 0.08760625 RMS(Int)= 0.00953024 Iteration 2 RMS(Cart)= 0.01389067 RMS(Int)= 0.00550797 Iteration 3 RMS(Cart)= 0.00018461 RMS(Int)= 0.00550640 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00550640 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00550640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92429 -0.00037 0.00023 -0.00144 -0.00175 2.92253 R2 2.05236 0.00010 -0.00036 0.00077 0.00041 2.05277 R3 2.05559 0.00016 -0.00084 0.00086 0.00002 2.05561 R4 2.86065 0.00036 -0.00073 0.00212 0.00189 2.86254 R5 2.05010 -0.00033 0.00001 -0.00118 -0.00117 2.04893 R6 2.05012 0.00036 0.00006 0.00128 0.00134 2.05146 R7 2.85761 -0.00056 -0.00409 0.00037 -0.00682 2.85079 R8 2.48733 0.00000 0.00042 -0.00017 0.00112 2.48845 R9 2.03499 0.00004 -0.00016 0.00036 0.00021 2.03520 R10 2.02780 0.00006 -0.00043 0.00043 0.00000 2.02780 R11 2.02452 0.00036 0.00135 -0.00078 0.00115 2.02567 R12 4.51853 -0.00003 -0.00127 0.00656 0.00728 4.52582 R13 2.48752 0.00043 -0.00042 -0.00038 -0.00080 2.48671 R14 2.02949 0.00059 -0.00121 0.00168 -0.00121 2.02828 R15 2.02809 0.00018 -0.00063 0.00075 0.00012 2.02821 R16 2.03113 0.00003 -0.00080 0.00046 -0.00035 2.03078 A1 1.89228 0.00031 0.00124 0.00530 0.00975 1.90203 A2 1.89938 -0.00044 0.00111 -0.00273 -0.00301 1.89637 A3 2.02993 -0.00003 0.00011 -0.00270 -0.00588 2.02405 A4 1.85814 0.00004 -0.00212 0.00144 -0.00108 1.85705 A5 1.90215 -0.00034 0.00334 -0.00571 -0.00582 1.89633 A6 1.87470 0.00046 -0.00394 0.00471 0.00628 1.88098 A7 1.89302 0.00001 0.00414 0.00183 0.00657 1.89959 A8 1.90178 0.00098 -0.00472 0.00408 0.00187 1.90365 A9 1.97020 -0.00140 -0.00157 -0.00339 -0.01065 1.95955 A10 1.87118 -0.00029 0.00055 0.00059 0.00047 1.87165 A11 1.89968 0.00046 0.00091 0.00230 0.00947 1.90916 A12 1.92512 0.00028 0.00105 -0.00511 -0.00705 1.91807 A13 2.21977 0.00050 0.00172 0.00282 0.00365 2.22342 A14 1.98991 -0.00017 -0.00173 0.00041 -0.00086 1.98905 A15 2.07337 -0.00033 -0.00001 -0.00323 -0.00276 2.07061 A16 2.11964 -0.00034 0.00076 -0.00261 -0.00131 2.11833 A17 2.13626 0.00037 -0.00121 0.00380 0.00130 2.13755 A18 2.02724 -0.00003 0.00043 -0.00119 -0.00008 2.02716 A19 1.90977 -0.00191 -0.03661 -0.03486 -0.07233 1.83744 A20 2.16353 -0.00014 0.00578 0.00121 0.01797 2.18150 A21 2.03792 -0.00017 -0.00810 -0.00732 -0.03738 2.00054 A22 2.08160 0.00031 0.00231 0.00603 0.01930 2.10090 A23 2.12545 0.00004 -0.00070 -0.00048 -0.00119 2.12426 A24 2.12889 -0.00005 0.00033 -0.00002 0.00029 2.12918 A25 2.02885 0.00001 0.00041 0.00051 0.00090 2.02975 A26 1.90570 0.00077 0.01893 0.00403 -0.00626 1.89944 D1 1.24421 -0.00006 0.04531 -0.00180 0.04277 1.28698 D2 -3.00749 0.00013 0.04579 0.00212 0.04800 -2.95949 D3 -0.86238 0.00025 0.04249 -0.00379 0.03317 -0.82921 D4 -0.77012 -0.00003 0.04655 -0.00488 0.04043 -0.72969 D5 1.26137 0.00016 0.04703 -0.00096 0.04566 1.30703 D6 -2.87671 0.00028 0.04373 -0.00687 0.03083 -2.84588 D7 -2.88922 -0.00027 0.05078 -0.00705 0.03864 -2.85058 D8 -0.85774 -0.00008 0.05126 -0.00313 0.04387 -0.81387 D9 1.28737 0.00004 0.04797 -0.00904 0.02904 1.31641 D10 0.07466 0.00016 -0.03876 0.01576 -0.02761 0.04705 D11 -3.08529 0.00003 -0.04080 0.01565 -0.02535 -3.11064 D12 2.21927 0.00028 -0.03437 0.01622 -0.02361 2.19566 D13 -0.94068 0.00015 -0.03641 0.01611 -0.02135 -0.96203 D14 -2.05747 0.00040 -0.03720 0.01749 -0.02455 -2.08202 D15 1.06577 0.00027 -0.03923 0.01738 -0.02230 1.04347 D16 1.94489 -0.00022 0.14399 0.03792 0.18313 2.12801 D17 -1.17849 -0.00028 0.14631 0.04342 0.18873 -0.98976 D18 -0.15790 0.00035 0.13930 0.03621 0.17522 0.01732 D19 3.00191 0.00029 0.14162 0.04171 0.18082 -3.10046 D20 -2.20625 0.00028 0.13746 0.03708 0.17313 -2.03312 D21 0.95356 0.00021 0.13978 0.04258 0.17873 1.13230 D22 3.12277 0.00002 -0.00091 -0.00206 0.00278 3.12555 D23 -0.03037 0.00021 -0.00420 -0.00212 -0.00450 -0.03487 D24 0.00031 0.00016 0.00125 -0.00198 0.00041 0.00071 D25 3.13035 0.00034 -0.00205 -0.00204 -0.00687 3.12349 D26 -0.89475 0.00017 0.01834 -0.00497 0.02434 -0.87041 D27 2.23586 0.00035 0.01521 -0.00503 0.01742 2.25328 D28 1.50951 0.00033 0.15011 0.05570 0.20719 1.71670 D29 -3.12433 -0.00011 -0.00343 -0.00018 -0.00451 -3.12884 D30 0.01563 0.00010 -0.00019 0.00228 0.00119 0.01682 D31 -0.00139 -0.00005 -0.00592 -0.00593 -0.01096 -0.01234 D32 3.13857 0.00016 -0.00268 -0.00348 -0.00526 3.13331 D33 -0.12308 -0.00006 -0.18458 -0.05485 -0.23556 -0.35864 D34 3.03584 -0.00012 -0.18240 -0.04958 -0.23027 2.80557 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.380536 0.001800 NO RMS Displacement 0.092451 0.001200 NO Predicted change in Energy=-7.689906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217616 -0.488687 -0.368691 2 6 0 0.353321 -1.847655 0.099295 3 1 0 -0.363288 -0.518422 -1.444749 4 1 0 0.524623 0.283918 -0.180452 5 1 0 1.393711 -1.911764 -0.199146 6 1 0 0.326595 -1.889092 1.183760 7 6 0 -1.513599 -0.053603 0.283788 8 6 0 -2.178646 -0.676286 1.234588 9 1 0 -1.897626 0.881717 -0.087140 10 1 0 -3.086015 -0.270751 1.639184 11 1 0 -1.861258 -1.617707 1.637127 12 6 0 -0.406161 -3.016277 -0.478030 13 6 0 0.123217 -3.972231 -1.211196 14 1 0 -1.458386 -3.014316 -0.266291 15 1 0 -0.470143 -4.774928 -1.605575 16 1 0 1.171757 -3.995673 -1.445444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546537 0.000000 3 H 1.086281 2.159737 0.000000 4 H 1.087782 2.156665 1.740857 0.000000 5 H 2.156449 1.084246 2.565147 2.361500 0.000000 6 H 2.160418 1.085586 3.043639 2.573376 1.746906 7 C 1.514792 2.595775 2.127701 2.117495 3.484026 8 C 2.539947 3.011952 3.240261 3.198748 4.042739 9 H 2.186255 3.542738 2.481468 2.496670 4.318447 10 H 3.508100 4.084962 4.121314 4.081107 5.112761 11 H 2.828348 2.705950 3.598653 3.551366 3.748759 12 C 2.536970 1.508573 2.678743 3.441830 2.130086 13 C 3.600148 2.506823 3.495716 4.397541 2.623724 14 H 2.815813 2.185643 2.969426 3.849421 3.058528 15 H 4.468279 3.486202 4.260883 5.349061 3.694551 16 H 3.922845 2.769483 3.801005 4.509311 2.438278 6 7 8 9 10 6 H 0.000000 7 C 2.750506 0.000000 8 C 2.783831 1.316830 0.000000 9 H 3.773557 1.076981 2.062355 0.000000 10 H 3.804254 2.087282 1.073068 2.391787 0.000000 11 H 2.250754 2.097336 1.071936 3.036699 1.820529 12 C 2.137527 3.253340 3.398576 4.191852 4.382023 13 C 3.180668 4.502198 4.705708 5.376628 5.667874 14 H 2.560261 3.011886 2.870157 3.924806 3.715799 15 H 4.091850 5.191281 5.271089 6.028349 6.136682 16 H 3.473428 5.073588 5.424583 5.920730 6.443493 11 12 13 14 15 11 H 0.000000 12 C 2.923558 0.000000 13 C 4.194624 1.315912 0.000000 14 H 2.394958 1.073319 2.076515 0.000000 15 H 4.734804 2.090050 1.073281 2.422821 0.000000 16 H 4.935195 2.094023 1.074643 3.044851 1.824477 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 0.666128 -1.083471 -0.219079 2 6 0 -0.500528 -0.575120 0.659710 3 1 0 0.285330 -1.322780 -1.207881 4 1 0 1.037535 -2.015634 0.200921 5 1 0 -1.126991 -1.417341 0.931367 6 1 0 -0.098089 -0.163459 1.580076 7 6 0 1.843408 -0.141984 -0.368106 8 6 0 2.004716 1.033390 0.203312 9 1 0 2.623340 -0.515102 -1.010272 10 1 0 2.890115 1.617195 0.039864 11 1 0 1.261548 1.470525 0.840228 12 6 0 -1.336617 0.464096 -0.045115 13 6 0 -2.629047 0.365690 -0.272194 14 1 0 -0.789090 1.321238 -0.387952 15 1 0 -3.170933 1.133818 -0.790144 16 1 0 -3.201119 -0.484066 0.052623 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4500313 1.9551441 1.7201325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1787144919 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) = -231.689213418 A.U. after 12 cycles Convg = 0.6208D-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 0.000463978 0.000098419 0.000360106 2 6 0.001330003 -0.000083364 0.000062731 3 1 0.000424246 -0.000307086 -0.000155084 4 1 -0.000379724 0.000212827 0.000269256 5 1 0.000098850 -0.000008444 -0.000181118 6 1 0.000688000 0.000325773 0.000097048 7 6 -0.000521730 0.000288745 0.000185598 8 6 0.000314384 -0.000750421 -0.001682913 9 1 0.000053306 0.000056144 0.000011819 10 1 0.000034554 0.000188658 0.000017344 11 1 0.000112312 0.000349968 0.001816985 12 6 -0.001071938 0.002016891 0.000024916 13 6 -0.000116582 0.000008409 0.000488482 14 1 -0.001498527 -0.002468053 -0.001187688 15 1 -0.000024259 -0.000084125 -0.000099329 16 1 0.000093126 0.000155659 -0.000028153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468053 RMS 0.000735396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001791701 RMS 0.000478950 Search for a local minimum. Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -5.89D-05 DEPred=-7.69D-05 R= 7.66D-01 SS= 1.41D+00 RLast= 6.11D-01 DXNew= 5.0454D+00 1.8316D+00 Trust test= 7.66D-01 RLast= 6.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00412 0.00727 0.01362 0.01758 Eigenvalues --- 0.02194 0.02574 0.03113 0.03383 0.03932 Eigenvalues --- 0.04063 0.05279 0.05480 0.05914 0.09152 Eigenvalues --- 0.09609 0.10391 0.11689 0.12790 0.15546 Eigenvalues --- 0.16004 0.16039 0.16113 0.17018 0.19449 Eigenvalues --- 0.20940 0.23098 0.27493 0.28051 0.30456 Eigenvalues --- 0.31391 0.31466 0.31729 0.32309 0.33402 Eigenvalues --- 0.33822 0.33871 0.33977 0.34037 0.43264 Eigenvalues --- 0.58863 0.61387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.03301406D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58342 0.28487 -0.01892 0.08641 0.06421 Iteration 1 RMS(Cart)= 0.05816159 RMS(Int)= 0.00320103 Iteration 2 RMS(Cart)= 0.00427601 RMS(Int)= 0.00200548 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00200547 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92253 -0.00036 -0.00017 -0.00126 -0.00140 2.92113 R2 2.05277 0.00011 0.00019 -0.00041 -0.00022 2.05255 R3 2.05561 -0.00006 0.00035 -0.00048 -0.00012 2.05549 R4 2.86254 0.00011 -0.00058 -0.00044 -0.00104 2.86150 R5 2.04893 0.00015 0.00048 -0.00044 0.00004 2.04897 R6 2.05146 0.00007 -0.00026 -0.00031 -0.00057 2.05089 R7 2.85079 0.00102 0.00369 0.00248 0.00737 2.85816 R8 2.48845 -0.00010 -0.00048 -0.00045 -0.00089 2.48756 R9 2.03520 0.00003 0.00000 -0.00008 -0.00008 2.03512 R10 2.02780 0.00005 0.00027 -0.00012 0.00015 2.02796 R11 2.02567 0.00044 -0.00033 0.00038 0.00009 2.02575 R12 4.52582 0.00081 0.00470 0.01545 0.01914 4.54496 R13 2.48671 -0.00028 0.00073 -0.00102 -0.00029 2.48642 R14 2.02828 0.00094 0.00117 0.00093 0.00255 2.03083 R15 2.02821 0.00011 0.00030 -0.00028 0.00002 2.02823 R16 2.03078 0.00009 0.00046 -0.00022 0.00024 2.03102 A1 1.90203 -0.00028 -0.00365 -0.00125 -0.00603 1.89600 A2 1.89637 0.00025 0.00041 0.00257 0.00379 1.90016 A3 2.02405 -0.00011 0.00080 -0.00012 0.00126 2.02531 A4 1.85705 0.00004 0.00132 0.00024 0.00164 1.85870 A5 1.89633 0.00009 0.00202 -0.00115 0.00248 1.89881 A6 1.88098 0.00003 -0.00079 -0.00024 -0.00300 1.87798 A7 1.89959 0.00014 -0.00450 0.00118 -0.00318 1.89642 A8 1.90365 0.00029 0.00234 -0.00035 0.00082 1.90447 A9 1.95955 -0.00104 0.00309 -0.00334 0.00165 1.96121 A10 1.87165 -0.00027 -0.00054 -0.00058 -0.00090 1.87075 A11 1.90916 0.00060 -0.00462 0.00245 -0.00458 1.90458 A12 1.91807 0.00032 0.00387 0.00077 0.00595 1.92403 A13 2.22342 -0.00001 -0.00316 0.00240 -0.00069 2.22273 A14 1.98905 -0.00003 0.00130 -0.00044 0.00081 1.98986 A15 2.07061 0.00005 0.00186 -0.00198 -0.00017 2.07044 A16 2.11833 -0.00052 0.00059 -0.00269 -0.00225 2.11608 A17 2.13755 0.00076 -0.00056 0.00436 0.00409 2.14165 A18 2.02716 -0.00024 0.00002 -0.00157 -0.00172 2.02544 A19 1.83744 -0.00111 0.04068 -0.02207 0.01853 1.85597 A20 2.18150 -0.00111 -0.00972 0.00007 -0.01363 2.16787 A21 2.00054 0.00179 0.01868 0.00028 0.02693 2.02747 A22 2.10090 -0.00068 -0.00891 -0.00025 -0.01316 2.08774 A23 2.12426 0.00016 0.00089 0.00011 0.00100 2.12526 A24 2.12918 -0.00021 -0.00022 -0.00079 -0.00100 2.12817 A25 2.02975 0.00005 -0.00068 0.00068 0.00000 2.02975 A26 1.89944 -0.00150 -0.00645 -0.00137 0.00244 1.90188 D1 1.28698 -0.00023 -0.02605 -0.00751 -0.03315 1.25383 D2 -2.95949 -0.00032 -0.02793 -0.00774 -0.03554 -2.99503 D3 -0.82921 -0.00041 -0.01919 -0.00923 -0.02628 -0.85550 D4 -0.72969 -0.00027 -0.02587 -0.00852 -0.03390 -0.76358 D5 1.30703 -0.00036 -0.02776 -0.00875 -0.03628 1.27074 D6 -2.84588 -0.00044 -0.01902 -0.01024 -0.02703 -2.87291 D7 -2.85058 -0.00042 -0.02571 -0.01012 -0.03379 -2.88438 D8 -0.81387 -0.00051 -0.02760 -0.01035 -0.03618 -0.85005 D9 1.31641 -0.00059 -0.01886 -0.01185 -0.02693 1.28948 D10 0.04705 0.00003 0.02101 0.01322 0.03617 0.08322 D11 -3.11064 0.00007 0.02082 0.01174 0.03280 -3.07784 D12 2.19566 -0.00034 0.01838 0.01056 0.03106 2.22672 D13 -0.96203 -0.00031 0.01819 0.00908 0.02770 -0.93434 D14 -2.08202 -0.00023 0.02055 0.01014 0.03269 -2.04933 D15 1.04347 -0.00020 0.02036 0.00865 0.02932 1.07279 D16 2.12801 0.00006 -0.12515 0.01607 -0.10891 2.01910 D17 -0.98976 -0.00018 -0.12885 0.01076 -0.11724 -1.10700 D18 0.01732 0.00015 -0.11835 0.01509 -0.10284 -0.08552 D19 -3.10046 -0.00008 -0.12205 0.00978 -0.11117 3.07156 D20 -2.03312 -0.00005 -0.11720 0.01390 -0.10251 -2.13562 D21 1.13230 -0.00028 -0.12090 0.00859 -0.11084 1.02146 D22 3.12555 -0.00027 -0.00043 -0.00269 -0.00521 3.12034 D23 -0.03487 0.00004 0.00321 0.00408 0.00679 -0.02808 D24 0.00071 -0.00031 -0.00023 -0.00115 -0.00171 -0.00099 D25 3.12349 0.00000 0.00341 0.00562 0.01029 3.13377 D26 -0.87041 -0.00067 -0.01663 -0.00855 -0.02925 -0.89966 D27 2.25328 -0.00038 -0.01317 -0.00213 -0.01784 2.23544 D28 1.71670 -0.00048 -0.12909 0.01718 -0.11320 1.60350 D29 -3.12884 -0.00010 0.00303 -0.00497 -0.00164 -3.13048 D30 0.01682 -0.00021 -0.00047 -0.00250 -0.00267 0.01415 D31 -0.01234 0.00017 0.00714 0.00063 0.00747 -0.00488 D32 3.13331 0.00006 0.00364 0.00310 0.00644 3.13975 D33 -0.35864 0.00025 0.15360 -0.01251 0.14115 -0.21749 D34 2.80557 0.00004 0.15010 -0.01756 0.13327 2.93884 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.230248 0.001800 NO RMS Displacement 0.058656 0.001200 NO Predicted change in Energy=-1.211922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202830 -0.503174 -0.359537 2 6 0 0.357741 -1.858428 0.128853 3 1 0 -0.319564 -0.544509 -1.438617 4 1 0 0.530719 0.274215 -0.157795 5 1 0 1.395991 -1.933892 -0.174430 6 1 0 0.338112 -1.881021 1.213725 7 6 0 -1.514975 -0.065599 0.256681 8 6 0 -2.184319 -0.664309 1.219141 9 1 0 -1.906522 0.851013 -0.151124 10 1 0 -3.101572 -0.255083 1.597067 11 1 0 -1.858517 -1.582142 1.667004 12 6 0 -0.409332 -3.034684 -0.432931 13 6 0 0.104736 -3.933270 -1.245022 14 1 0 -1.441930 -3.108424 -0.144449 15 1 0 -0.479198 -4.747987 -1.628710 16 1 0 1.131943 -3.894464 -1.558830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545794 0.000000 3 H 1.086162 2.154550 0.000000 4 H 1.087717 2.158763 1.741780 0.000000 5 H 2.153473 1.084269 2.543950 2.371647 0.000000 6 H 2.160147 1.085285 3.041993 2.561876 1.746104 7 C 1.514240 2.595696 2.128942 2.114740 3.485699 8 C 2.538600 3.012758 3.248898 3.185626 4.046294 9 H 2.186281 3.542082 2.474581 2.504572 4.320050 10 H 3.506074 4.085733 4.127797 4.068567 5.117096 11 H 2.830608 2.711834 3.618002 3.533327 3.755853 12 C 2.540979 1.512475 2.687087 3.450828 2.130201 13 C 3.555874 2.501302 3.420703 4.366516 2.609793 14 H 2.892916 2.208166 3.083543 3.915836 3.071517 15 H 4.439101 3.484113 4.210801 5.329732 3.681086 16 H 3.836765 2.755559 3.652879 4.438722 2.414566 6 7 8 9 10 6 H 0.000000 7 C 2.765072 0.000000 8 C 2.800549 1.316360 0.000000 9 H 3.790146 1.076937 2.061796 0.000000 10 H 3.823879 2.085624 1.073149 2.389093 0.000000 11 H 2.262735 2.099270 1.071982 3.037786 1.819660 12 C 2.145015 3.242450 3.390958 4.173684 4.369809 13 C 3.211172 4.453926 4.690200 5.303880 5.646852 14 H 2.553371 3.070021 2.895551 3.986607 3.732137 15 H 4.119094 5.152892 5.262520 5.964002 6.121166 16 H 3.517269 4.996245 5.398945 5.808051 6.413067 11 12 13 14 15 11 H 0.000000 12 C 2.935940 0.000000 13 C 4.226353 1.315756 0.000000 14 H 2.405088 1.074671 2.069736 0.000000 15 H 4.773555 2.090497 1.073294 2.412063 0.000000 16 H 4.969476 2.093418 1.074772 3.040255 1.824599 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 0.646834 -1.085562 -0.209919 2 6 0 -0.500876 -0.566034 0.685809 3 1 0 0.240183 -1.333342 -1.186130 4 1 0 1.028555 -2.013413 0.210211 5 1 0 -1.140066 -1.401144 0.949753 6 1 0 -0.083188 -0.177565 1.609104 7 6 0 1.822165 -0.148839 -0.394499 8 6 0 2.014528 1.015711 0.188275 9 1 0 2.573379 -0.516694 -1.072845 10 1 0 2.898618 1.593713 -0.001317 11 1 0 1.307166 1.446821 0.868664 12 6 0 -1.331022 0.495819 -0.000415 13 6 0 -2.602258 0.355863 -0.309586 14 1 0 -0.820409 1.407303 -0.252187 15 1 0 -3.151846 1.132558 -0.806232 16 1 0 -3.148616 -0.539981 -0.077013 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3520144 1.9715799 1.7391510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3077074311 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) = -231.689338626 A.U. after 11 cycles Convg = 0.3981D-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 -0.000142824 0.000158362 -0.000237615 2 6 -0.000675345 -0.000625310 0.000078180 3 1 0.000102048 0.000088630 -0.000042852 4 1 0.000208951 -0.000045042 0.000165552 5 1 -0.000027878 -0.000040477 -0.000331866 6 1 0.000360911 -0.000262984 0.000100037 7 6 -0.000378489 -0.000051363 -0.000205474 8 6 0.000004483 -0.000180201 -0.000482795 9 1 0.000004054 0.000005915 -0.000065700 10 1 -0.000101714 0.000023589 -0.000020727 11 1 0.000143867 0.000191448 0.001113184 12 6 0.000050842 0.001080901 0.000953180 13 6 0.000460832 -0.000505202 -0.000273644 14 1 0.000002520 0.000274279 -0.000536574 15 1 -0.000042492 -0.000047900 -0.000179871 16 1 0.000030236 -0.000064645 -0.000033017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113184 RMS 0.000358353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000949855 RMS 0.000228603 Search for a local minimum. Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.25D-04 DEPred=-1.21D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D+00 1.1257D+00 Trust test= 1.03D+00 RLast= 3.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00309 0.00637 0.01331 0.01774 Eigenvalues --- 0.02116 0.02206 0.03171 0.03327 0.03532 Eigenvalues --- 0.03937 0.05196 0.05491 0.05812 0.09193 Eigenvalues --- 0.09669 0.10412 0.11681 0.12854 0.15542 Eigenvalues --- 0.15961 0.16040 0.16177 0.16971 0.19019 Eigenvalues --- 0.20525 0.22003 0.27588 0.29272 0.31133 Eigenvalues --- 0.31392 0.31625 0.31789 0.32264 0.33422 Eigenvalues --- 0.33847 0.33875 0.33967 0.34092 0.43243 Eigenvalues --- 0.59009 0.63233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.71658048D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72457 0.07634 -0.82390 -0.20035 0.22334 Iteration 1 RMS(Cart)= 0.02902276 RMS(Int)= 0.00112348 Iteration 2 RMS(Cart)= 0.00108214 RMS(Int)= 0.00090704 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00090704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92113 0.00021 -0.00345 0.00132 -0.00226 2.91887 R2 2.05255 0.00003 0.00067 -0.00061 0.00006 2.05261 R3 2.05549 0.00014 0.00019 -0.00022 -0.00003 2.05546 R4 2.86150 0.00018 0.00097 -0.00034 0.00060 2.86210 R5 2.04897 0.00007 -0.00112 0.00090 -0.00022 2.04875 R6 2.05089 0.00010 0.00103 -0.00056 0.00048 2.05137 R7 2.85816 -0.00095 0.00164 -0.00094 0.00154 2.85970 R8 2.48756 0.00010 0.00052 -0.00006 0.00067 2.48823 R9 2.03512 0.00003 0.00019 -0.00001 0.00018 2.03530 R10 2.02796 0.00009 0.00034 -0.00010 0.00024 2.02820 R11 2.02575 0.00024 0.00079 -0.00069 0.00035 2.02610 R12 4.54496 0.00034 0.02898 0.01849 0.04668 4.59164 R13 2.48642 0.00090 -0.00078 0.00092 0.00014 2.48656 R14 2.03083 0.00000 0.00130 -0.00181 -0.00021 2.03063 R15 2.02823 0.00012 0.00045 -0.00023 0.00021 2.02845 R16 2.03102 0.00004 0.00023 -0.00013 0.00010 2.03112 A1 1.89600 -0.00010 0.00439 -0.00528 -0.00132 1.89467 A2 1.90016 -0.00009 -0.00004 0.00331 0.00411 1.90427 A3 2.02531 0.00009 -0.00623 0.00160 -0.00541 2.01990 A4 1.85870 0.00003 0.00101 0.00015 0.00106 1.85976 A5 1.89881 -0.00005 -0.00292 0.00125 -0.00052 1.89829 A6 1.87798 0.00012 0.00432 -0.00106 0.00260 1.88058 A7 1.89642 0.00003 0.00184 0.00029 0.00256 1.89897 A8 1.90447 0.00042 0.00456 -0.00146 0.00229 1.90677 A9 1.96121 -0.00044 -0.00790 -0.00048 -0.00769 1.95352 A10 1.87075 -0.00009 -0.00040 0.00114 0.00079 1.87154 A11 1.90458 0.00005 0.00355 -0.00006 0.00238 1.90696 A12 1.92403 0.00005 -0.00135 0.00065 0.00007 1.92410 A13 2.22273 0.00003 0.00144 -0.00079 -0.00003 2.22271 A14 1.98986 -0.00006 0.00067 -0.00007 0.00094 1.99080 A15 2.07044 0.00002 -0.00206 0.00083 -0.00091 2.06952 A16 2.11608 -0.00010 -0.00320 -0.00006 -0.00311 2.11298 A17 2.14165 0.00016 0.00518 -0.00034 0.00453 2.14617 A18 2.02544 -0.00005 -0.00196 0.00040 -0.00140 2.02404 A19 1.85597 -0.00082 -0.03532 -0.03523 -0.07095 1.78502 A20 2.16787 -0.00013 0.00183 0.00046 0.00057 2.16844 A21 2.02747 0.00002 -0.00654 -0.00094 -0.00402 2.02345 A22 2.08774 0.00010 0.00471 0.00046 0.00341 2.09115 A23 2.12526 0.00005 -0.00002 0.00043 0.00041 2.12567 A24 2.12817 0.00004 -0.00060 -0.00018 -0.00078 2.12739 A25 2.02975 -0.00009 0.00060 -0.00024 0.00037 2.03012 A26 1.90188 0.00024 -0.01186 -0.00314 -0.01091 1.89097 D1 1.25383 -0.00018 0.00061 -0.02858 -0.02762 1.22621 D2 -2.99503 -0.00004 0.00361 -0.02786 -0.02397 -3.01901 D3 -0.85550 0.00003 -0.00014 -0.02839 -0.02743 -0.88293 D4 -0.76358 -0.00011 -0.00290 -0.02768 -0.03038 -0.79396 D5 1.27074 0.00003 0.00009 -0.02697 -0.02673 1.24401 D6 -2.87291 0.00010 -0.00365 -0.02750 -0.03019 -2.90310 D7 -2.88438 -0.00026 -0.00420 -0.03000 -0.03321 -2.91759 D8 -0.85005 -0.00012 -0.00121 -0.02928 -0.02956 -0.87961 D9 1.28948 -0.00006 -0.00495 -0.02982 -0.03302 1.25646 D10 0.08322 0.00022 0.01546 0.03929 0.05588 0.13910 D11 -3.07784 0.00020 0.01813 0.03713 0.05571 -3.02213 D12 2.22672 0.00012 0.01443 0.03445 0.04986 2.27658 D13 -0.93434 0.00009 0.01710 0.03228 0.04968 -0.88465 D14 -2.04933 0.00018 0.01640 0.03471 0.05220 -1.99714 D15 1.07279 0.00016 0.01907 0.03254 0.05202 1.12482 D16 2.01910 -0.00011 0.01276 0.02016 0.03342 2.05252 D17 -1.10700 -0.00004 0.01327 0.02162 0.03579 -1.07121 D18 -0.08552 0.00011 0.01304 0.02015 0.03355 -0.05198 D19 3.07156 0.00018 0.01355 0.02161 0.03592 3.10747 D20 -2.13562 0.00016 0.01220 0.01842 0.03112 -2.10450 D21 1.02146 0.00023 0.01270 0.01988 0.03349 1.05495 D22 3.12034 0.00009 0.00065 0.00096 0.00107 3.12141 D23 -0.02808 0.00021 0.00402 0.00187 0.00614 -0.02194 D24 -0.00099 0.00012 -0.00216 0.00323 0.00123 0.00024 D25 3.13377 0.00024 0.00121 0.00413 0.00630 3.14007 D26 -0.89966 0.00002 -0.00982 -0.02272 -0.03369 -0.93335 D27 2.23544 0.00013 -0.00663 -0.02186 -0.02887 2.20657 D28 1.60350 0.00028 0.03826 0.04299 0.08044 1.68395 D29 -3.13048 0.00014 -0.00148 0.00481 0.00353 -3.12695 D30 0.01415 0.00005 -0.00225 0.00164 -0.00042 0.01373 D31 -0.00488 0.00007 -0.00208 0.00329 0.00102 -0.00386 D32 3.13975 -0.00002 -0.00286 0.00012 -0.00293 3.13682 D33 -0.21749 -0.00005 -0.02712 -0.02205 -0.04857 -0.26606 D34 2.93884 0.00001 -0.02662 -0.02066 -0.04630 2.89254 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.087776 0.001800 NO RMS Displacement 0.029590 0.001200 NO Predicted change in Energy=-8.628448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192835 -0.495488 -0.352965 2 6 0 0.366112 -1.853865 0.124708 3 1 0 -0.290795 -0.523015 -1.434381 4 1 0 0.529223 0.285948 -0.126945 5 1 0 1.401834 -1.934112 -0.185492 6 1 0 0.352045 -1.885066 1.209705 7 6 0 -1.521490 -0.083790 0.246251 8 6 0 -2.174557 -0.676025 1.224260 9 1 0 -1.942372 0.806970 -0.188953 10 1 0 -3.106794 -0.284646 1.584372 11 1 0 -1.821324 -1.565987 1.706687 12 6 0 -0.416579 -3.018086 -0.442772 13 6 0 0.091920 -3.934596 -1.238289 14 1 0 -1.455733 -3.061975 -0.172742 15 1 0 -0.503570 -4.737570 -1.629220 16 1 0 1.125397 -3.920456 -1.533197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544598 0.000000 3 H 1.086192 2.152544 0.000000 4 H 1.087702 2.160726 1.742481 0.000000 5 H 2.154218 1.084152 2.532965 2.386115 0.000000 6 H 2.160963 1.085537 3.042962 2.555646 1.746722 7 C 1.514555 2.590555 2.128861 2.116933 3.486533 8 C 2.539184 3.008541 3.261954 3.171998 4.044843 9 H 2.187276 3.536598 2.459198 2.526676 4.324033 10 H 3.505551 4.080949 4.135159 4.058917 5.116727 11 H 2.835509 2.714849 3.646452 3.509550 3.755609 12 C 2.534094 1.513291 2.687841 3.451222 2.132562 13 C 3.562632 2.502475 3.438576 4.386264 2.612698 14 H 2.866051 2.206156 3.065148 3.892395 3.072121 15 H 4.440793 3.485450 4.224418 5.344084 3.684331 16 H 3.855008 2.756077 3.682115 4.475132 2.416255 6 7 8 9 10 6 H 0.000000 7 C 2.771817 0.000000 8 C 2.801019 1.316716 0.000000 9 H 3.803636 1.077032 2.061639 0.000000 10 H 3.829529 2.084251 1.073278 2.385830 0.000000 11 H 2.252184 2.102303 1.072167 3.039577 1.819130 12 C 2.145973 3.210245 3.369679 4.125957 4.338003 13 C 3.203266 4.431213 4.671119 5.265159 5.614386 14 H 2.562096 3.008232 2.856761 3.899463 3.677909 15 H 4.114408 5.119689 5.237432 5.906474 6.077210 16 H 3.502057 4.989233 5.386984 5.793682 6.391384 11 12 13 14 15 11 H 0.000000 12 C 2.949927 0.000000 13 C 4.235999 1.315830 0.000000 14 H 2.429792 1.074562 2.071735 0.000000 15 H 4.787868 2.090897 1.073408 2.415691 0.000000 16 H 4.972276 2.093081 1.074823 3.041391 1.824946 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 0.651402 -1.092958 -0.212336 2 6 0 -0.501221 -0.583248 0.680658 3 1 0 0.245474 -1.353234 -1.185626 4 1 0 1.051462 -2.011000 0.212218 5 1 0 -1.145638 -1.418636 0.930135 6 1 0 -0.091736 -0.203772 1.611631 7 6 0 1.806320 -0.132694 -0.407106 8 6 0 2.003654 1.014704 0.207935 9 1 0 2.537993 -0.465420 -1.124007 10 1 0 2.872771 1.610338 0.003530 11 1 0 1.321137 1.413257 0.932413 12 6 0 -1.317751 0.488878 -0.007728 13 6 0 -2.594806 0.372085 -0.302512 14 1 0 -0.787697 1.384827 -0.274192 15 1 0 -3.133215 1.153658 -0.803973 16 1 0 -3.156144 -0.510624 -0.055596 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2809291 1.9877277 1.7512268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5134231964 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) = -231.689469345 A.U. after 10 cycles Convg = 0.8287D-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 -0.000435783 0.000193021 -0.000110189 2 6 -0.001012179 -0.001168254 -0.000123169 3 1 0.000068856 0.000149153 0.000091402 4 1 0.000265281 -0.000059756 0.000177216 5 1 0.000035436 -0.000074951 -0.000256262 6 1 0.000337094 -0.000199650 -0.000086418 7 6 -0.000445826 0.000052231 -0.000163746 8 6 -0.000146716 0.000559174 -0.000268944 9 1 0.000025718 -0.000076805 0.000005858 10 1 -0.000062456 -0.000023086 0.000120385 11 1 0.000220710 0.000147175 0.000530404 12 6 0.000707414 0.001053645 0.001139497 13 6 0.000302445 -0.000204872 -0.000403191 14 1 0.000109758 -0.000099501 -0.000621147 15 1 0.000030779 -0.000062715 -0.000018872 16 1 -0.000000530 -0.000184810 -0.000012824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168254 RMS 0.000400064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001362722 RMS 0.000248457 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.31D-04 DEPred=-8.63D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D+00 6.8280D-01 Trust test= 1.51D+00 RLast= 2.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00203 0.00603 0.01306 0.01794 Eigenvalues --- 0.02030 0.02216 0.03185 0.03319 0.03520 Eigenvalues --- 0.03999 0.05239 0.05496 0.06178 0.09400 Eigenvalues --- 0.09973 0.10406 0.11866 0.13039 0.15488 Eigenvalues --- 0.15991 0.16038 0.16262 0.16948 0.19112 Eigenvalues --- 0.20628 0.22416 0.27578 0.29523 0.31341 Eigenvalues --- 0.31394 0.31680 0.32078 0.32997 0.33663 Eigenvalues --- 0.33856 0.33902 0.33962 0.35058 0.44144 Eigenvalues --- 0.58959 0.64572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.07831632D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71240 -1.13485 0.18064 0.09879 0.14302 Iteration 1 RMS(Cart)= 0.02005972 RMS(Int)= 0.00036812 Iteration 2 RMS(Cart)= 0.00050920 RMS(Int)= 0.00021818 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91887 0.00058 -0.00054 0.00082 0.00026 2.91913 R2 2.05261 -0.00010 0.00015 -0.00035 -0.00020 2.05241 R3 2.05546 0.00017 0.00038 0.00015 0.00054 2.05600 R4 2.86210 0.00022 0.00054 0.00000 0.00046 2.86256 R5 2.04875 0.00011 0.00033 0.00012 0.00045 2.04920 R6 2.05137 -0.00009 0.00041 -0.00052 -0.00011 2.05126 R7 2.85970 -0.00136 -0.00167 -0.00140 -0.00276 2.85695 R8 2.48823 -0.00020 0.00030 -0.00047 -0.00018 2.48806 R9 2.03530 -0.00008 0.00021 -0.00042 -0.00021 2.03508 R10 2.02820 0.00009 0.00032 -0.00019 0.00013 2.02833 R11 2.02610 0.00043 0.00015 0.00055 0.00077 2.02687 R12 4.59164 0.00055 0.01995 0.02273 0.04246 4.63410 R13 2.48656 0.00071 0.00110 -0.00067 0.00042 2.48698 R14 2.03063 -0.00001 -0.00029 -0.00010 -0.00022 2.03041 R15 2.02845 0.00004 0.00035 -0.00029 0.00006 2.02851 R16 2.03112 0.00000 0.00016 -0.00007 0.00010 2.03122 A1 1.89467 -0.00010 -0.00138 0.00079 -0.00063 1.89404 A2 1.90427 -0.00025 0.00069 -0.00193 -0.00094 1.90333 A3 2.01990 0.00040 -0.00125 0.00045 -0.00125 2.01864 A4 1.85976 0.00006 0.00049 0.00016 0.00061 1.86037 A5 1.89829 -0.00013 -0.00070 0.00027 -0.00012 1.89817 A6 1.88058 0.00000 0.00231 0.00024 0.00249 1.88308 A7 1.89897 0.00000 -0.00078 -0.00035 -0.00103 1.89795 A8 1.90677 0.00007 0.00355 -0.00124 0.00216 1.90893 A9 1.95352 0.00021 -0.00422 0.00123 -0.00284 1.95067 A10 1.87154 -0.00002 0.00002 -0.00047 -0.00047 1.87107 A11 1.90696 -0.00022 0.00056 0.00111 0.00144 1.90840 A12 1.92410 -0.00005 0.00093 -0.00034 0.00080 1.92490 A13 2.22271 -0.00022 -0.00082 -0.00125 -0.00249 2.22022 A14 1.99080 0.00010 0.00029 0.00092 0.00144 1.99223 A15 2.06952 0.00012 0.00051 0.00031 0.00103 2.07055 A16 2.11298 0.00022 -0.00076 0.00113 0.00052 2.11349 A17 2.14617 -0.00024 0.00047 -0.00053 -0.00033 2.14584 A18 2.02404 0.00002 0.00026 -0.00060 -0.00020 2.02384 A19 1.78502 0.00021 -0.03586 -0.00867 -0.04469 1.74034 A20 2.16844 0.00007 0.00094 0.00062 0.00120 2.16964 A21 2.02345 -0.00010 -0.00324 -0.00012 -0.00262 2.02084 A22 2.09115 0.00003 0.00226 -0.00050 0.00139 2.09254 A23 2.12567 -0.00003 0.00049 -0.00082 -0.00033 2.12535 A24 2.12739 0.00018 -0.00025 0.00097 0.00072 2.12811 A25 2.03012 -0.00015 -0.00024 -0.00015 -0.00040 2.02972 A26 1.89097 0.00007 -0.00725 -0.00511 -0.01163 1.87934 D1 1.22621 -0.00011 -0.01940 -0.00147 -0.02077 1.20544 D2 -3.01901 -0.00009 -0.01788 -0.00293 -0.02070 -3.03971 D3 -0.88293 0.00004 -0.01690 -0.00340 -0.02008 -0.90301 D4 -0.79396 0.00001 -0.01963 -0.00105 -0.02064 -0.81460 D5 1.24401 0.00002 -0.01810 -0.00251 -0.02057 1.22344 D6 -2.90310 0.00016 -0.01713 -0.00299 -0.01995 -2.92305 D7 -2.91759 -0.00008 -0.02230 -0.00018 -0.02230 -2.93989 D8 -0.87961 -0.00006 -0.02078 -0.00164 -0.02224 -0.90185 D9 1.25646 0.00007 -0.01981 -0.00211 -0.02162 1.23485 D10 0.13910 0.00015 0.02952 0.00914 0.03895 0.17805 D11 -3.02213 0.00009 0.02887 0.00820 0.03729 -2.98485 D12 2.27658 0.00020 0.02627 0.01071 0.03714 2.31372 D13 -0.88465 0.00014 0.02562 0.00977 0.03548 -0.84918 D14 -1.99714 0.00020 0.02769 0.01117 0.03910 -1.95803 D15 1.12482 0.00014 0.02704 0.01023 0.03744 1.16226 D16 2.05252 0.00006 0.02359 0.00330 0.02704 2.07957 D17 -1.07121 0.00014 0.02537 0.00306 0.02869 -1.04253 D18 -0.05198 0.00007 0.02690 0.00221 0.02919 -0.02279 D19 3.10747 0.00016 0.02868 0.00196 0.03083 3.13831 D20 -2.10450 0.00026 0.02602 0.00232 0.02842 -2.07608 D21 1.05495 0.00035 0.02780 0.00207 0.03007 1.08501 D22 3.12141 0.00003 0.00123 -0.00437 -0.00304 3.11837 D23 -0.02194 0.00015 0.00143 0.00234 0.00402 -0.01792 D24 0.00024 0.00010 0.00191 -0.00339 -0.00131 -0.00107 D25 3.14007 0.00022 0.00212 0.00331 0.00574 -3.13737 D26 -0.93335 0.00008 -0.01535 -0.00579 -0.02099 -0.95434 D27 2.20657 0.00020 -0.01515 0.00060 -0.01427 2.19229 D28 1.68395 0.00013 0.04702 0.01028 0.05710 1.74105 D29 -3.12695 0.00002 0.00454 -0.00565 -0.00108 -3.12803 D30 0.01373 0.00013 0.00193 0.00090 0.00286 0.01659 D31 -0.00386 -0.00007 0.00258 -0.00539 -0.00283 -0.00669 D32 3.13682 0.00004 -0.00002 0.00116 0.00111 3.13793 D33 -0.26606 0.00015 -0.02996 -0.00350 -0.03329 -0.29935 D34 2.89254 0.00023 -0.02825 -0.00375 -0.03172 2.86082 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.058233 0.001800 NO RMS Displacement 0.020300 0.001200 NO Predicted change in Energy=-3.766751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189037 -0.489676 -0.347567 2 6 0 0.369386 -1.852073 0.119605 3 1 0 -0.273035 -0.504216 -1.430303 4 1 0 0.527835 0.291044 -0.102039 5 1 0 1.403294 -1.932117 -0.197461 6 1 0 0.362261 -1.891307 1.204350 7 6 0 -1.528008 -0.093419 0.239594 8 6 0 -2.169393 -0.681293 1.227787 9 1 0 -1.966160 0.780229 -0.212642 10 1 0 -3.109476 -0.302756 1.581380 11 1 0 -1.795128 -1.552046 1.729911 12 6 0 -0.420557 -3.007473 -0.451950 13 6 0 0.085508 -3.937528 -1.233547 14 1 0 -1.464261 -3.031160 -0.197865 15 1 0 -0.516623 -4.734343 -1.626985 16 1 0 1.123874 -3.943623 -1.511241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544736 0.000000 3 H 1.086087 2.152124 0.000000 4 H 1.087986 2.160366 1.743019 0.000000 5 H 2.153761 1.084391 2.523664 2.391229 0.000000 6 H 2.162625 1.085478 3.044507 2.548867 1.746566 7 C 1.514801 2.589858 2.128913 2.119202 3.487744 8 C 2.537768 3.007357 3.270012 3.160525 4.044748 9 H 2.188385 3.534710 2.449321 2.543923 4.325537 10 H 3.504959 4.079173 4.142007 4.051732 5.117049 11 H 2.832679 2.714448 3.660829 3.485568 3.753548 12 C 2.530573 1.511832 2.691697 3.449942 2.132508 13 C 3.570437 2.502145 3.457586 4.399634 2.613754 14 H 2.847410 2.203020 3.053419 3.874876 3.070956 15 H 4.445382 3.484691 4.241697 5.354519 3.685390 16 H 3.873967 2.757443 3.713142 4.502612 2.418729 6 7 8 9 10 6 H 0.000000 7 C 2.781416 0.000000 8 C 2.806057 1.316623 0.000000 9 H 3.816610 1.076919 2.062083 0.000000 10 H 3.836483 2.084527 1.073347 2.387162 0.000000 11 H 2.246251 2.102377 1.072573 3.040110 1.819421 12 C 2.145218 3.193179 3.360217 4.097907 4.322061 13 C 3.194833 4.421623 4.663241 5.244885 5.598509 14 H 2.569369 2.970817 2.837529 3.844321 3.649196 15 H 4.107525 5.103449 5.225763 5.874694 6.054375 16 H 3.488050 4.992191 5.384299 5.792188 6.382904 11 12 13 14 15 11 H 0.000000 12 C 2.961120 0.000000 13 C 4.243749 1.316054 0.000000 14 H 2.452258 1.074448 2.072662 0.000000 15 H 4.798994 2.090937 1.073439 2.416865 0.000000 16 H 4.974463 2.093738 1.074874 3.042365 1.824792 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 0.656617 -1.096034 -0.213408 2 6 0 -0.502852 -0.593068 0.674773 3 1 0 0.254103 -1.368245 -1.184731 4 1 0 1.066360 -2.006317 0.219270 5 1 0 -1.148834 -1.431094 0.912098 6 1 0 -0.102663 -0.220534 1.612499 7 6 0 1.798710 -0.121583 -0.415126 8 6 0 1.998563 1.013602 0.221200 9 1 0 2.517229 -0.432008 -1.154803 10 1 0 2.858077 1.621873 0.013074 11 1 0 1.330281 1.386609 0.972650 12 6 0 -1.311068 0.482716 -0.014510 13 6 0 -2.592570 0.381763 -0.296574 14 1 0 -0.769227 1.367330 -0.294340 15 1 0 -3.124357 1.167332 -0.798921 16 1 0 -3.165379 -0.489319 -0.034926 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2527579 1.9942562 1.7563100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6135380531 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) = -231.689520356 A.U. after 10 cycles Convg = 0.5021D-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 -0.000139436 0.000216703 0.000008932 2 6 -0.000522339 -0.000593560 -0.000317858 3 1 0.000072904 0.000097417 0.000108870 4 1 -0.000021715 -0.000005974 0.000063934 5 1 -0.000062624 -0.000144191 -0.000105246 6 1 0.000159484 -0.000081686 -0.000025068 7 6 -0.000154607 0.000083665 -0.000135311 8 6 -0.000069424 0.000714406 0.000387474 9 1 -0.000017179 -0.000069474 0.000008287 10 1 -0.000078149 -0.000079387 0.000014772 11 1 -0.000031789 0.000183293 0.000172278 12 6 0.000636530 0.000355356 0.000598357 13 6 0.000195730 -0.000265524 0.000005436 14 1 0.000091094 -0.000373651 -0.000624716 15 1 0.000007846 -0.000005351 -0.000076237 16 1 -0.000066325 -0.000032041 -0.000083905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714406 RMS 0.000259967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000727653 RMS 0.000196373 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.10D-05 DEPred=-3.77D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D+00 4.9843D-01 Trust test= 1.35D+00 RLast= 1.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00187 0.00573 0.01318 0.01819 Eigenvalues --- 0.01960 0.02224 0.03146 0.03280 0.03530 Eigenvalues --- 0.04111 0.05248 0.05503 0.06163 0.09385 Eigenvalues --- 0.09782 0.10339 0.12066 0.13107 0.15463 Eigenvalues --- 0.15994 0.16049 0.16235 0.16891 0.19644 Eigenvalues --- 0.20962 0.23675 0.27603 0.29313 0.31334 Eigenvalues --- 0.31390 0.31731 0.31833 0.32783 0.33670 Eigenvalues --- 0.33859 0.33887 0.33959 0.34389 0.43158 Eigenvalues --- 0.58856 0.63232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.64846962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44102 -0.42133 -0.22177 0.06014 0.14194 Iteration 1 RMS(Cart)= 0.00938810 RMS(Int)= 0.00011224 Iteration 2 RMS(Cart)= 0.00012384 RMS(Int)= 0.00009028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91913 0.00053 0.00060 -0.00009 0.00050 2.91963 R2 2.05241 -0.00012 -0.00010 -0.00015 -0.00025 2.05216 R3 2.05600 0.00000 0.00026 -0.00002 0.00024 2.05623 R4 2.86256 0.00020 0.00016 0.00014 0.00028 2.86284 R5 2.04920 -0.00002 0.00035 -0.00011 0.00024 2.04944 R6 2.05126 -0.00002 -0.00011 0.00024 0.00012 2.05138 R7 2.85695 -0.00064 -0.00171 -0.00046 -0.00209 2.85485 R8 2.48806 -0.00003 -0.00004 0.00001 -0.00003 2.48802 R9 2.03508 -0.00005 -0.00010 0.00000 -0.00010 2.03498 R10 2.02833 0.00005 0.00003 0.00009 0.00012 2.02845 R11 2.02687 0.00024 0.00016 0.00017 0.00036 2.02723 R12 4.63410 0.00073 0.01474 0.02540 0.04009 4.67418 R13 2.48698 0.00036 0.00036 0.00013 0.00049 2.48748 R14 2.03041 0.00007 -0.00044 0.00041 0.00002 2.03043 R15 2.02851 0.00003 0.00001 0.00015 0.00016 2.02866 R16 2.03122 -0.00004 0.00004 -0.00006 -0.00001 2.03120 A1 1.89404 -0.00008 -0.00047 -0.00015 -0.00066 1.89339 A2 1.90333 -0.00005 -0.00067 -0.00008 -0.00069 1.90264 A3 2.01864 0.00028 -0.00008 0.00040 0.00028 2.01892 A4 1.86037 0.00002 0.00011 -0.00004 0.00007 1.86044 A5 1.89817 -0.00006 0.00026 -0.00021 0.00014 1.89832 A6 1.88308 -0.00014 0.00087 0.00005 0.00085 1.88393 A7 1.89795 0.00004 -0.00069 -0.00040 -0.00108 1.89687 A8 1.90893 -0.00017 0.00057 0.00042 0.00093 1.90986 A9 1.95067 0.00052 -0.00023 0.00007 -0.00007 1.95060 A10 1.87107 0.00004 -0.00008 -0.00068 -0.00074 1.87034 A11 1.90840 -0.00032 0.00026 -0.00002 0.00013 1.90854 A12 1.92490 -0.00012 0.00015 0.00056 0.00076 1.92566 A13 2.22022 -0.00012 -0.00148 0.00053 -0.00102 2.21920 A14 1.99223 0.00009 0.00061 -0.00007 0.00057 1.99281 A15 2.07055 0.00004 0.00086 -0.00045 0.00044 2.07099 A16 2.11349 0.00022 0.00081 -0.00024 0.00058 2.11407 A17 2.14584 -0.00029 -0.00107 0.00122 0.00014 2.14598 A18 2.02384 0.00007 0.00024 -0.00097 -0.00071 2.02313 A19 1.74034 0.00062 -0.01458 -0.00519 -0.01979 1.72055 A20 2.16964 0.00014 0.00074 0.00014 0.00069 2.17034 A21 2.02084 -0.00014 -0.00137 0.00071 -0.00029 2.02055 A22 2.09254 0.00001 0.00060 -0.00080 -0.00039 2.09216 A23 2.12535 0.00000 -0.00017 0.00013 -0.00004 2.12530 A24 2.12811 0.00008 0.00046 0.00003 0.00049 2.12860 A25 2.02972 -0.00009 -0.00030 -0.00015 -0.00044 2.02928 A26 1.87934 0.00002 -0.00495 -0.00412 -0.00860 1.87074 D1 1.20544 -0.00005 -0.00907 0.00209 -0.00695 1.19848 D2 -3.03971 -0.00007 -0.00923 0.00129 -0.00793 -3.04764 D3 -0.90301 0.00001 -0.00879 0.00234 -0.00636 -0.90937 D4 -0.81460 0.00000 -0.00859 0.00226 -0.00631 -0.82091 D5 1.22344 -0.00002 -0.00875 0.00146 -0.00728 1.21616 D6 -2.92305 0.00006 -0.00831 0.00251 -0.00571 -2.92876 D7 -2.93989 0.00002 -0.00914 0.00197 -0.00708 -2.94697 D8 -0.90185 -0.00001 -0.00930 0.00117 -0.00805 -0.90990 D9 1.23485 0.00007 -0.00886 0.00222 -0.00648 1.22836 D10 0.17805 0.00006 0.01489 0.00398 0.01896 0.19701 D11 -2.98485 0.00005 0.01451 0.00422 0.01876 -2.96608 D12 2.31372 0.00012 0.01443 0.00389 0.01841 2.33212 D13 -0.84918 0.00011 0.01406 0.00413 0.01821 -0.83096 D14 -1.95803 0.00004 0.01515 0.00377 0.01901 -1.93902 D15 1.16226 0.00003 0.01478 0.00401 0.01882 1.18108 D16 2.07957 0.00013 0.00860 0.00653 0.01516 2.09472 D17 -1.04253 0.00021 0.01026 0.00356 0.01388 -1.02865 D18 -0.02279 -0.00003 0.00944 0.00700 0.01646 -0.00632 D19 3.13831 0.00005 0.01110 0.00403 0.01519 -3.12969 D20 -2.07608 0.00019 0.00929 0.00750 0.01683 -2.05925 D21 1.08501 0.00026 0.01095 0.00454 0.01555 1.10057 D22 3.11837 0.00009 -0.00066 0.00208 0.00136 3.11974 D23 -0.01792 -0.00001 0.00116 -0.00132 -0.00016 -0.01808 D24 -0.00107 0.00010 -0.00027 0.00182 0.00156 0.00049 D25 -3.13737 0.00000 0.00155 -0.00158 0.00005 -3.13733 D26 -0.95434 0.00016 -0.00747 0.00206 -0.00552 -0.95986 D27 2.19229 0.00006 -0.00573 -0.00118 -0.00697 2.18533 D28 1.74105 -0.00009 0.02023 0.00389 0.02412 1.76517 D29 -3.12803 0.00009 0.00056 0.00025 0.00083 -3.12720 D30 0.01659 -0.00001 0.00162 -0.00304 -0.00140 0.01519 D31 -0.00669 0.00001 -0.00118 0.00335 0.00216 -0.00453 D32 3.13793 -0.00009 -0.00012 0.00006 -0.00007 3.13786 D33 -0.29935 0.00011 -0.01073 -0.00395 -0.01466 -0.31401 D34 2.86082 0.00018 -0.00915 -0.00679 -0.01589 2.84493 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.031205 0.001800 NO RMS Displacement 0.009425 0.001200 NO Predicted change in Energy=-1.489999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188835 -0.487454 -0.345007 2 6 0 0.369041 -1.852371 0.116310 3 1 0 -0.267545 -0.495982 -1.428071 4 1 0 0.526859 0.291989 -0.091556 5 1 0 1.402441 -1.931193 -0.203141 6 1 0 0.364823 -1.896200 1.200960 7 6 0 -1.531148 -0.096009 0.238116 8 6 0 -2.166633 -0.679507 1.232670 9 1 0 -1.976877 0.769167 -0.222790 10 1 0 -3.110503 -0.306961 1.582713 11 1 0 -1.784425 -1.541986 1.743419 12 6 0 -0.421882 -3.003954 -0.458652 13 6 0 0.085520 -3.941005 -1.231418 14 1 0 -1.468077 -3.020165 -0.214378 15 1 0 -0.518524 -4.734734 -1.628376 16 1 0 1.126248 -3.955393 -1.499771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545003 0.000000 3 H 1.085954 2.151777 0.000000 4 H 1.088111 2.160183 1.743057 0.000000 5 H 2.153292 1.084517 2.519750 2.391994 0.000000 6 H 2.163588 1.085544 3.045046 2.546571 1.746246 7 C 1.514948 2.590437 2.129049 2.120051 3.488346 8 C 2.537249 3.008573 3.274104 3.154723 4.045561 9 H 2.188865 3.534230 2.444406 2.552178 4.325751 10 H 3.504971 4.079933 4.145233 4.048742 5.118014 11 H 2.831866 2.716843 3.667887 3.474569 3.754556 12 C 2.529822 1.510723 2.693235 3.449363 2.131726 13 C 3.576032 2.501828 3.468646 4.405939 2.613614 14 H 2.840448 2.201840 3.047265 3.868490 3.070156 15 H 4.449170 3.484210 4.250897 5.359345 3.685274 16 H 3.884524 2.758221 3.730325 4.514709 2.419694 6 7 8 9 10 6 H 0.000000 7 C 2.786120 0.000000 8 C 2.808846 1.316605 0.000000 9 H 3.822932 1.076865 2.062287 0.000000 10 H 3.840482 2.084899 1.073410 2.388095 0.000000 11 H 2.244770 2.102603 1.072762 3.040468 1.819230 12 C 2.144839 3.189373 3.362705 4.087797 4.320836 13 C 3.189936 4.422345 4.667043 5.239897 5.598228 14 H 2.574101 2.959631 2.839121 3.823347 3.645349 15 H 4.103988 5.101663 5.229408 5.864758 6.052653 16 H 3.480516 4.997685 5.388946 5.794958 6.384577 11 12 13 14 15 11 H 0.000000 12 C 2.973716 0.000000 13 C 4.254601 1.316316 0.000000 14 H 2.473470 1.074456 2.072674 0.000000 15 H 4.813018 2.091218 1.073523 2.416772 0.000000 16 H 4.981449 2.094248 1.074866 3.042599 1.824606 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 0.659013 -1.096414 -0.213055 2 6 0 -0.504073 -0.594608 0.671511 3 1 0 0.258372 -1.374740 -1.183271 4 1 0 1.071509 -2.003222 0.224588 5 1 0 -1.149752 -1.433977 0.905465 6 1 0 -0.108405 -0.223063 1.611620 7 6 0 1.797099 -0.117785 -0.418266 8 6 0 2.000814 1.011518 0.227199 9 1 0 2.508307 -0.419390 -1.168502 10 1 0 2.855722 1.625168 0.015595 11 1 0 1.339514 1.375505 0.989442 12 6 0 -1.310369 0.479721 -0.019855 13 6 0 -2.594752 0.385065 -0.292049 14 1 0 -0.765344 1.359200 -0.309544 15 1 0 -3.124776 1.169976 -0.797459 16 1 0 -3.171542 -0.480439 -0.020844 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2569257 1.9922238 1.7554013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5956534503 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) = -231.689545537 A.U. after 9 cycles Convg = 0.9121D-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 0.000044005 0.000200158 0.000091450 2 6 -0.000081138 -0.000089530 -0.000224557 3 1 0.000029986 0.000101282 0.000060537 4 1 -0.000127287 0.000000620 0.000013254 5 1 -0.000091998 -0.000166837 -0.000032072 6 1 0.000021605 -0.000049915 -0.000053731 7 6 -0.000048004 -0.000003417 -0.000095314 8 6 -0.000220334 0.000513016 0.000446631 9 1 -0.000020829 -0.000044612 0.000034432 10 1 0.000004661 0.000020840 0.000016031 11 1 -0.000019963 0.000239402 0.000046509 12 6 0.000444672 -0.000388565 0.000312343 13 6 0.000008608 0.000008959 -0.000036750 14 1 0.000067723 -0.000347976 -0.000588490 15 1 0.000032829 -0.000002801 0.000046256 16 1 -0.000044536 0.000009377 -0.000036529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588490 RMS 0.000188358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000703676 RMS 0.000167342 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -2.52D-05 DEPred=-1.49D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 8.49D-02 DXNew= 5.0454D+00 2.5468D-01 Trust test= 1.69D+00 RLast= 8.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00182 0.00528 0.01307 0.01730 Eigenvalues --- 0.01924 0.02277 0.02732 0.03262 0.03621 Eigenvalues --- 0.04040 0.05245 0.05482 0.05900 0.08867 Eigenvalues --- 0.09487 0.10327 0.12082 0.12828 0.15518 Eigenvalues --- 0.15938 0.16044 0.16181 0.16734 0.19878 Eigenvalues --- 0.20932 0.22030 0.27461 0.29996 0.30628 Eigenvalues --- 0.31413 0.31512 0.32088 0.32520 0.33482 Eigenvalues --- 0.33849 0.33881 0.33987 0.34306 0.41491 Eigenvalues --- 0.58796 0.63829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.20163458D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56990 -1.32914 -0.57252 0.35978 -0.02803 Iteration 1 RMS(Cart)= 0.01464375 RMS(Int)= 0.00018972 Iteration 2 RMS(Cart)= 0.00026880 RMS(Int)= 0.00012547 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91963 0.00043 0.00157 -0.00008 0.00146 2.92109 R2 2.05216 -0.00006 -0.00047 0.00018 -0.00028 2.05187 R3 2.05623 -0.00008 0.00051 -0.00027 0.00024 2.05647 R4 2.86284 0.00016 0.00032 0.00042 0.00076 2.86359 R5 2.04944 -0.00007 0.00056 -0.00016 0.00039 2.04983 R6 2.05138 -0.00005 -0.00001 0.00008 0.00007 2.05145 R7 2.85485 -0.00010 -0.00426 0.00161 -0.00272 2.85213 R8 2.48802 -0.00002 -0.00034 0.00024 -0.00008 2.48794 R9 2.03498 -0.00004 -0.00027 0.00009 -0.00019 2.03479 R10 2.02845 0.00001 0.00014 0.00006 0.00020 2.02865 R11 2.02723 0.00012 0.00063 -0.00019 0.00045 2.02768 R12 4.67418 0.00070 0.05820 0.03731 0.09555 4.76973 R13 2.48748 0.00000 0.00082 -0.00021 0.00062 2.48809 R14 2.03043 0.00007 0.00011 0.00008 0.00016 2.03059 R15 2.02866 -0.00003 0.00019 -0.00006 0.00013 2.02880 R16 2.03120 -0.00003 -0.00002 0.00006 0.00003 2.03123 A1 1.89339 -0.00001 -0.00091 0.00046 -0.00052 1.89287 A2 1.90264 0.00002 -0.00257 0.00110 -0.00155 1.90108 A3 2.01892 0.00018 0.00197 -0.00102 0.00122 2.02014 A4 1.86044 0.00000 -0.00005 -0.00016 -0.00018 1.86025 A5 1.89832 -0.00005 0.00044 -0.00006 0.00035 1.89867 A6 1.88393 -0.00015 0.00099 -0.00027 0.00059 1.88452 A7 1.89687 0.00006 -0.00288 0.00137 -0.00155 1.89531 A8 1.90986 -0.00022 0.00124 -0.00031 0.00095 1.91081 A9 1.95060 0.00055 0.00180 0.00021 0.00207 1.95267 A10 1.87034 0.00007 -0.00156 0.00028 -0.00126 1.86907 A11 1.90854 -0.00031 -0.00036 -0.00041 -0.00084 1.90770 A12 1.92566 -0.00016 0.00153 -0.00110 0.00046 1.92612 A13 2.21920 -0.00003 -0.00221 0.00051 -0.00148 2.21772 A14 1.99281 0.00005 0.00096 0.00003 0.00088 1.99369 A15 2.07099 -0.00003 0.00123 -0.00060 0.00052 2.07151 A16 2.11407 0.00015 0.00200 -0.00046 0.00142 2.11549 A17 2.14598 -0.00030 -0.00124 0.00007 -0.00094 2.14504 A18 2.02313 0.00015 -0.00075 0.00038 -0.00048 2.02265 A19 1.72055 0.00067 -0.01777 -0.00865 -0.02625 1.69430 A20 2.17034 0.00009 0.00081 -0.00027 0.00040 2.17073 A21 2.02055 -0.00016 0.00101 -0.00020 0.00109 2.02164 A22 2.09216 0.00007 -0.00177 0.00041 -0.00150 2.09066 A23 2.12530 0.00000 -0.00026 0.00009 -0.00017 2.12513 A24 2.12860 0.00002 0.00117 -0.00035 0.00082 2.12942 A25 2.02928 -0.00002 -0.00091 0.00026 -0.00065 2.02863 A26 1.87074 0.00000 -0.01261 -0.00723 -0.01934 1.85140 D1 1.19848 -0.00001 -0.00768 0.00461 -0.00309 1.19539 D2 -3.04764 -0.00002 -0.01047 0.00556 -0.00495 -3.05259 D3 -0.90937 -0.00001 -0.00645 0.00408 -0.00231 -0.91168 D4 -0.82091 -0.00001 -0.00574 0.00397 -0.00176 -0.82267 D5 1.21616 -0.00002 -0.00853 0.00491 -0.00362 1.21253 D6 -2.92876 -0.00001 -0.00451 0.00343 -0.00098 -2.92974 D7 -2.94697 0.00004 -0.00642 0.00418 -0.00218 -2.94915 D8 -0.90990 0.00003 -0.00921 0.00512 -0.00404 -0.91394 D9 1.22836 0.00005 -0.00518 0.00364 -0.00140 1.22696 D10 0.19701 0.00002 0.02161 0.00717 0.02881 0.22582 D11 -2.96608 -0.00001 0.02087 0.00361 0.02440 -2.94168 D12 2.33212 0.00010 0.02217 0.00700 0.02927 2.36139 D13 -0.83096 0.00007 0.02143 0.00345 0.02486 -0.80610 D14 -1.93902 -0.00001 0.02286 0.00664 0.02954 -1.90948 D15 1.18108 -0.00004 0.02212 0.00308 0.02514 1.20622 D16 2.09472 0.00013 0.01617 0.00035 0.01644 2.11116 D17 -1.02865 0.00021 0.01354 0.00395 0.01743 -1.01122 D18 -0.00632 -0.00009 0.01886 -0.00123 0.01762 0.01130 D19 -3.12969 0.00000 0.01624 0.00238 0.01861 -3.11108 D20 -2.05925 0.00011 0.02007 -0.00067 0.01940 -2.03985 D21 1.10057 0.00020 0.01744 0.00293 0.02038 1.12095 D22 3.11974 -0.00001 0.00091 -0.00411 -0.00343 3.11631 D23 -0.01808 -0.00005 -0.00112 -0.00068 -0.00195 -0.02003 D24 0.00049 0.00002 0.00168 -0.00042 0.00115 0.00164 D25 -3.13733 -0.00002 -0.00035 0.00301 0.00263 -3.13470 D26 -0.95986 0.00010 -0.00336 -0.00018 -0.00397 -0.96383 D27 2.18533 0.00006 -0.00530 0.00308 -0.00257 2.18276 D28 1.76517 -0.00011 0.02176 0.00975 0.03165 1.79682 D29 -3.12720 0.00000 -0.00018 0.00010 -0.00007 -3.12727 D30 0.01519 0.00001 -0.00145 0.00179 0.00035 0.01553 D31 -0.00453 -0.00008 0.00258 -0.00364 -0.00107 -0.00560 D32 3.13786 -0.00008 0.00130 -0.00195 -0.00065 3.13720 D33 -0.31401 0.00007 -0.01096 -0.00561 -0.01668 -0.33069 D34 2.84493 0.00015 -0.01348 -0.00217 -0.01577 2.82917 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.056563 0.001800 NO RMS Displacement 0.014664 0.001200 NO Predicted change in Energy=-2.433901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191867 -0.486831 -0.342432 2 6 0 0.364111 -1.855674 0.112079 3 1 0 -0.264680 -0.488007 -1.425791 4 1 0 0.524064 0.289619 -0.080076 5 1 0 1.398354 -1.931789 -0.206005 6 1 0 0.359286 -1.906412 1.196464 7 6 0 -1.537026 -0.097600 0.236642 8 6 0 -2.162802 -0.669494 1.243952 9 1 0 -1.991216 0.756561 -0.236164 10 1 0 -3.108209 -0.300019 1.593421 11 1 0 -1.769400 -1.519409 1.767607 12 6 0 -0.422935 -3.004042 -0.470801 13 6 0 0.091290 -3.946806 -1.232584 14 1 0 -1.473282 -3.014486 -0.244310 15 1 0 -0.511099 -4.738626 -1.636008 16 1 0 1.135892 -3.968743 -1.484967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545776 0.000000 3 H 1.085804 2.151961 0.000000 4 H 1.088238 2.159813 1.742920 0.000000 5 H 2.152979 1.084725 2.517552 2.390585 0.000000 6 H 2.164990 1.085582 3.045887 2.545439 1.745630 7 C 1.515348 2.592424 2.129545 2.120929 3.489504 8 C 2.536645 3.012217 3.280752 3.145186 4.046925 9 H 2.189743 3.534489 2.438255 2.563012 4.326352 10 H 3.505350 4.083068 4.151703 4.042483 5.119543 11 H 2.829680 2.721345 3.677738 3.456369 3.754979 12 C 2.531052 1.509284 2.695827 3.449301 2.130009 13 C 3.583849 2.501076 3.482432 4.411674 2.612006 14 H 2.835612 2.201334 3.039690 3.864386 3.069201 15 H 4.455671 3.483276 4.262942 5.364302 3.683647 16 H 3.897696 2.758851 3.752416 4.525671 2.419465 6 7 8 9 10 6 H 0.000000 7 C 2.790888 0.000000 8 C 2.809475 1.316561 0.000000 9 H 3.829975 1.076766 2.062479 0.000000 10 H 3.842082 2.085771 1.073515 2.389857 0.000000 11 H 2.237695 2.102234 1.073002 3.040450 1.819247 12 C 2.143929 3.192033 3.378998 4.081262 4.333988 13 C 3.183599 4.430172 4.685609 5.239403 5.614459 14 H 2.581077 2.956958 2.861704 3.806458 3.663137 15 H 4.099012 5.108665 5.251678 5.860665 6.072514 16 H 3.470791 5.009408 5.404944 5.802311 6.399094 11 12 13 14 15 11 H 0.000000 12 C 3.004592 0.000000 13 C 4.284340 1.316642 0.000000 14 H 2.524034 1.074540 2.072147 0.000000 15 H 4.850904 2.091473 1.073593 2.415632 0.000000 16 H 5.001919 2.095023 1.074882 3.042635 1.824312 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 0.660545 -1.094928 -0.210526 2 6 0 -0.505823 -0.588869 0.668630 3 1 0 0.261441 -1.383477 -1.178217 4 1 0 1.073872 -1.996924 0.236495 5 1 0 -1.149578 -1.428954 0.906256 6 1 0 -0.113849 -0.211587 1.608046 7 6 0 1.797090 -0.115599 -0.423741 8 6 0 2.012897 1.004812 0.233100 9 1 0 2.497074 -0.410359 -1.187000 10 1 0 2.866035 1.620013 0.018352 11 1 0 1.363337 1.359296 1.010112 12 6 0 -1.314407 0.477603 -0.029057 13 6 0 -2.602515 0.385202 -0.285544 14 1 0 -0.769590 1.350228 -0.339439 15 1 0 -3.134317 1.165244 -0.796742 16 1 0 -3.181142 -0.472800 0.004964 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2955784 1.9803737 1.7493433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4642026076 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) = -231.689587212 A.U. after 10 cycles Convg = 0.4426D-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 0.000168505 -0.000043863 0.000038151 2 6 0.000553925 0.000597042 0.000024053 3 1 0.000000496 0.000059389 0.000024208 4 1 -0.000264247 0.000027437 -0.000028430 5 1 -0.000147690 -0.000130091 0.000067662 6 1 -0.000109152 0.000016130 -0.000072601 7 6 0.000231146 -0.000015807 0.000114719 8 6 -0.000189492 0.000208662 0.000599783 9 1 -0.000052358 -0.000051785 -0.000031213 10 1 0.000064963 0.000048056 -0.000127938 11 1 -0.000128338 0.000216031 -0.000113950 12 6 -0.000030357 -0.001018479 -0.000429360 13 6 -0.000123315 0.000143141 0.000137725 14 1 0.000041870 -0.000204439 -0.000294825 15 1 0.000028909 0.000040687 0.000098089 16 1 -0.000044863 0.000107890 -0.000006073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018479 RMS 0.000244815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000625783 RMS 0.000143988 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -4.17D-05 DEPred=-2.43D-05 R= 1.71D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D+00 4.0599D-01 Trust test= 1.71D+00 RLast= 1.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00186 0.00448 0.01309 0.01512 Eigenvalues --- 0.01937 0.02230 0.02441 0.03252 0.03616 Eigenvalues --- 0.03997 0.05236 0.05478 0.05821 0.08327 Eigenvalues --- 0.09497 0.10308 0.11802 0.12585 0.15484 Eigenvalues --- 0.15946 0.16039 0.16226 0.16584 0.18781 Eigenvalues --- 0.20500 0.21805 0.27446 0.29708 0.31171 Eigenvalues --- 0.31418 0.31565 0.32166 0.33005 0.33603 Eigenvalues --- 0.33851 0.33891 0.33969 0.36004 0.41748 Eigenvalues --- 0.58769 0.65723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.58947497D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29612 -1.58255 -0.54062 1.17651 -0.34946 Iteration 1 RMS(Cart)= 0.01488058 RMS(Int)= 0.00013677 Iteration 2 RMS(Cart)= 0.00018369 RMS(Int)= 0.00009477 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92109 0.00006 0.00074 -0.00054 0.00015 2.92125 R2 2.05187 -0.00002 -0.00011 -0.00010 -0.00022 2.05166 R3 2.05647 -0.00016 -0.00021 -0.00011 -0.00032 2.05615 R4 2.86359 0.00002 0.00073 -0.00035 0.00035 2.86395 R5 2.04983 -0.00015 -0.00001 -0.00021 -0.00022 2.04961 R6 2.05145 -0.00007 0.00032 -0.00065 -0.00034 2.05112 R7 2.85213 0.00063 -0.00010 0.00119 0.00116 2.85330 R8 2.48794 0.00003 0.00028 -0.00027 0.00005 2.48799 R9 2.03479 -0.00001 0.00003 -0.00006 -0.00003 2.03476 R10 2.02865 -0.00008 0.00020 -0.00037 -0.00017 2.02848 R11 2.02768 -0.00011 -0.00003 -0.00033 -0.00028 2.02740 R12 4.76973 0.00049 0.09357 0.01384 0.10733 4.87706 R13 2.48809 -0.00040 0.00035 -0.00066 -0.00031 2.48778 R14 2.03059 0.00008 0.00031 -0.00004 0.00031 2.03090 R15 2.02880 -0.00008 0.00015 -0.00038 -0.00022 2.02857 R16 2.03123 -0.00004 0.00000 -0.00009 -0.00009 2.03114 A1 1.89287 0.00004 -0.00043 0.00068 0.00030 1.89317 A2 1.90108 0.00013 0.00040 -0.00020 0.00034 1.90142 A3 2.02014 0.00002 0.00065 0.00067 0.00098 2.02112 A4 1.86025 -0.00002 -0.00039 0.00003 -0.00039 1.85986 A5 1.89867 -0.00001 0.00033 -0.00004 0.00040 1.89906 A6 1.88452 -0.00017 -0.00064 -0.00119 -0.00173 1.88278 A7 1.89531 0.00010 0.00004 0.00067 0.00080 1.89611 A8 1.91081 -0.00017 -0.00003 -0.00010 -0.00020 1.91061 A9 1.95267 0.00026 0.00236 -0.00094 0.00138 1.95405 A10 1.86907 0.00005 -0.00076 0.00026 -0.00052 1.86856 A11 1.90770 -0.00015 -0.00149 0.00046 -0.00102 1.90668 A12 1.92612 -0.00010 -0.00026 -0.00027 -0.00051 1.92560 A13 2.21772 0.00017 0.00042 0.00101 0.00127 2.21898 A14 1.99369 -0.00006 0.00011 -0.00062 -0.00043 1.99326 A15 2.07151 -0.00011 -0.00062 -0.00027 -0.00081 2.07069 A16 2.11549 -0.00003 0.00016 -0.00065 -0.00046 2.11503 A17 2.14504 -0.00019 0.00059 -0.00056 -0.00003 2.14501 A18 2.02265 0.00022 -0.00075 0.00122 0.00050 2.02314 A19 1.69430 0.00039 -0.01619 -0.00338 -0.01959 1.67471 A20 2.17073 0.00000 -0.00048 -0.00020 -0.00065 2.17009 A21 2.02164 -0.00013 0.00225 -0.00061 0.00157 2.02321 A22 2.09066 0.00013 -0.00179 0.00086 -0.00090 2.08976 A23 2.12513 0.00001 0.00021 -0.00029 -0.00008 2.12505 A24 2.12942 -0.00008 0.00005 -0.00020 -0.00015 2.12927 A25 2.02863 0.00008 -0.00026 0.00049 0.00023 2.02886 A26 1.85140 0.00007 -0.01680 -0.00147 -0.01845 1.83295 D1 1.19539 0.00001 0.00551 0.00132 0.00688 1.20227 D2 -3.05259 0.00004 0.00460 0.00195 0.00660 -3.04599 D3 -0.91168 -0.00003 0.00585 0.00089 0.00675 -0.90494 D4 -0.82267 -0.00005 0.00598 0.00102 0.00700 -0.81567 D5 1.21253 -0.00003 0.00507 0.00165 0.00672 1.21926 D6 -2.92974 -0.00010 0.00632 0.00059 0.00687 -2.92288 D7 -2.94915 0.00005 0.00604 0.00228 0.00832 -2.94082 D8 -0.91394 0.00008 0.00513 0.00290 0.00805 -0.90589 D9 1.22696 0.00001 0.00638 0.00185 0.00820 1.23516 D10 0.22582 -0.00005 0.01923 0.00066 0.01993 0.24575 D11 -2.94168 -0.00001 0.01489 0.00604 0.02102 -2.92065 D12 2.36139 0.00002 0.01937 0.00200 0.02134 2.38273 D13 -0.80610 0.00005 0.01502 0.00738 0.02243 -0.78368 D14 -1.90948 -0.00011 0.01875 0.00139 0.02017 -1.88931 D15 1.20622 -0.00007 0.01440 0.00677 0.02126 1.22747 D16 2.11116 0.00012 0.00628 0.00539 0.01181 2.12297 D17 -1.01122 0.00014 0.00739 0.00291 0.01044 -1.00078 D18 0.01130 -0.00008 0.00571 0.00485 0.01061 0.02191 D19 -3.11108 -0.00006 0.00682 0.00236 0.00924 -3.10184 D20 -2.03985 0.00001 0.00769 0.00442 0.01215 -2.02770 D21 1.12095 0.00003 0.00880 0.00194 0.01078 1.13174 D22 3.11631 0.00002 -0.00194 0.00269 0.00090 3.11721 D23 -0.02003 -0.00010 -0.00366 0.00128 -0.00224 -0.02227 D24 0.00164 -0.00002 0.00256 -0.00290 -0.00024 0.00140 D25 -3.13470 -0.00014 0.00084 -0.00431 -0.00338 -3.13808 D26 -0.96383 0.00008 0.00203 0.00012 0.00242 -0.96140 D27 2.18276 -0.00004 0.00038 -0.00122 -0.00056 2.18220 D28 1.79682 -0.00013 0.01500 0.00419 0.01915 1.81597 D29 -3.12727 -0.00004 0.00180 -0.00517 -0.00337 -3.13064 D30 0.01553 -0.00005 -0.00166 0.00004 -0.00162 0.01392 D31 -0.00560 -0.00007 0.00069 -0.00261 -0.00193 -0.00752 D32 3.13720 -0.00008 -0.00277 0.00260 -0.00018 3.13703 D33 -0.33069 0.00001 -0.00687 -0.00263 -0.00927 -0.33996 D34 2.82917 0.00004 -0.00582 -0.00498 -0.01057 2.81860 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.056122 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-1.190282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195945 -0.488670 -0.341512 2 6 0 0.357973 -1.859782 0.108934 3 1 0 -0.268434 -0.486030 -1.424776 4 1 0 0.520682 0.286073 -0.076724 5 1 0 1.394245 -1.934271 -0.202463 6 1 0 0.346321 -1.916299 1.192802 7 6 0 -1.540005 -0.097196 0.239092 8 6 0 -2.158533 -0.655450 1.258495 9 1 0 -2.001283 0.746594 -0.245297 10 1 0 -3.104150 -0.284588 1.605640 11 1 0 -1.759974 -1.496294 1.792484 12 6 0 -0.423730 -3.007151 -0.484597 13 6 0 0.100048 -3.952019 -1.236924 14 1 0 -1.477562 -3.016341 -0.274008 15 1 0 -0.497319 -4.744501 -1.646159 16 1 0 1.148148 -3.975832 -1.473957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545857 0.000000 3 H 1.085689 2.152172 0.000000 4 H 1.088069 2.160008 1.742438 0.000000 5 H 2.153555 1.084608 2.521101 2.389319 0.000000 6 H 2.164786 1.085404 3.045539 2.548047 1.745059 7 C 1.515536 2.593448 2.129915 2.119685 3.489933 8 C 2.537635 3.017402 3.286505 3.138068 4.048705 9 H 2.189608 3.533379 2.431727 2.569203 4.326486 10 H 3.505810 4.087501 4.155151 4.036757 5.121156 11 H 2.831154 2.729866 3.687287 3.445601 3.757756 12 C 2.532806 1.509899 2.695200 3.450159 2.129720 13 C 3.589451 2.501063 3.490580 4.414116 2.610817 14 H 2.834822 2.203057 3.031291 3.864949 3.069734 15 H 4.461505 3.483314 4.270360 5.367134 3.682345 16 H 3.905037 2.758185 3.766675 4.528775 2.417692 6 7 8 9 10 6 H 0.000000 7 C 2.788714 0.000000 8 C 2.805058 1.316589 0.000000 9 H 3.830193 1.076751 2.062000 0.000000 10 H 3.839097 2.085454 1.073424 2.388644 0.000000 11 H 2.229911 2.102115 1.072853 3.039956 1.819327 12 C 2.143969 3.199630 3.402706 4.078792 4.355007 13 C 3.179367 4.441628 4.711229 5.241745 5.638892 14 H 2.586150 2.964553 2.895875 3.799314 3.693418 15 H 4.095138 5.122383 5.283653 5.863143 6.104145 16 H 3.463554 5.020410 5.424516 5.807739 6.418040 11 12 13 14 15 11 H 0.000000 12 C 3.041929 0.000000 13 C 4.320600 1.316479 0.000000 14 H 2.580831 1.074706 2.071607 0.000000 15 H 4.895857 2.091178 1.073475 2.414583 0.000000 16 H 5.027417 2.094750 1.074832 3.042179 1.824299 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 0.659324 -1.092277 -0.207790 2 6 0 -0.506739 -0.579173 0.667822 3 1 0 0.260419 -1.386998 -1.173573 4 1 0 1.071825 -1.991597 0.244937 5 1 0 -1.147954 -1.417630 0.917240 6 1 0 -0.113793 -0.189945 1.601736 7 6 0 1.798588 -0.117075 -0.426665 8 6 0 2.030116 0.996559 0.236373 9 1 0 2.486460 -0.408616 -1.202056 10 1 0 2.883829 1.608256 0.014474 11 1 0 1.392090 1.349618 1.023321 12 6 0 -1.321409 0.477253 -0.039335 13 6 0 -2.612389 0.382498 -0.279143 14 1 0 -0.779993 1.344546 -0.370493 15 1 0 -3.149463 1.155702 -0.794949 16 1 0 -3.188369 -0.470046 0.031790 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3512851 1.9644101 1.7407692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2832881074 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) = -231.689612150 A.U. after 10 cycles Convg = 0.5661D-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 0.000165285 -0.000013262 0.000065781 2 6 0.000283033 0.000446218 0.000003870 3 1 -0.000048014 0.000027624 0.000015929 4 1 -0.000035106 0.000037110 -0.000033988 5 1 -0.000073257 -0.000046845 0.000021148 6 1 -0.000088694 -0.000041261 0.000019593 7 6 -0.000048960 -0.000193364 -0.000170164 8 6 -0.000103077 -0.000043797 0.000219883 9 1 0.000032594 0.000081339 0.000062208 10 1 0.000047858 0.000078020 -0.000025901 11 1 -0.000051119 0.000102334 -0.000009730 12 6 -0.000118676 -0.000566394 -0.000222408 13 6 0.000007151 -0.000009180 0.000139125 14 1 0.000063710 0.000037976 -0.000015373 15 1 -0.000018173 0.000027833 -0.000035918 16 1 -0.000014555 0.000075650 -0.000034056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566394 RMS 0.000138337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000358854 RMS 0.000065952 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -2.49D-05 DEPred=-1.19D-05 R= 2.10D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D+00 3.8783D-01 Trust test= 2.10D+00 RLast= 1.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00129 0.00187 0.00353 0.01217 0.01477 Eigenvalues --- 0.01953 0.02206 0.02480 0.03238 0.03619 Eigenvalues --- 0.03939 0.05240 0.05481 0.05918 0.08325 Eigenvalues --- 0.09513 0.10280 0.11494 0.12587 0.15156 Eigenvalues --- 0.15967 0.16033 0.16226 0.16383 0.18339 Eigenvalues --- 0.20521 0.21863 0.27438 0.29510 0.31273 Eigenvalues --- 0.31412 0.31575 0.32170 0.32631 0.33572 Eigenvalues --- 0.33851 0.33891 0.33969 0.34683 0.41769 Eigenvalues --- 0.58793 0.64381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.02247658D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01865 0.38327 -0.80191 0.25203 0.14796 Iteration 1 RMS(Cart)= 0.00502384 RMS(Int)= 0.00010827 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00010802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92125 -0.00003 0.00035 -0.00047 -0.00005 2.92120 R2 2.05166 -0.00001 0.00001 -0.00010 -0.00009 2.05157 R3 2.05615 0.00000 -0.00008 0.00008 0.00000 2.05615 R4 2.86395 0.00003 0.00013 -0.00005 0.00010 2.86405 R5 2.04961 -0.00007 -0.00001 -0.00018 -0.00019 2.04942 R6 2.05112 0.00002 -0.00001 0.00001 0.00000 2.05112 R7 2.85330 0.00036 0.00017 0.00082 0.00094 2.85424 R8 2.48799 0.00007 0.00001 0.00009 0.00004 2.48803 R9 2.03476 0.00002 0.00000 0.00008 0.00008 2.03484 R10 2.02848 -0.00002 0.00001 -0.00007 -0.00006 2.02841 R11 2.02740 -0.00006 -0.00008 -0.00006 -0.00023 2.02717 R12 4.87706 0.00014 0.01809 0.00654 0.02469 4.90176 R13 2.48778 -0.00012 -0.00002 -0.00007 -0.00009 2.48770 R14 2.03090 0.00001 0.00010 -0.00005 0.00000 2.03091 R15 2.02857 0.00000 -0.00002 0.00002 0.00000 2.02857 R16 2.03114 -0.00001 0.00000 -0.00004 -0.00004 2.03110 A1 1.89317 0.00005 0.00015 0.00012 0.00018 1.89335 A2 1.90142 0.00004 -0.00020 0.00049 0.00016 1.90158 A3 2.02112 -0.00002 0.00058 -0.00013 0.00083 2.02196 A4 1.85986 -0.00002 -0.00020 -0.00003 -0.00018 1.85968 A5 1.89906 -0.00004 0.00011 -0.00043 -0.00043 1.89863 A6 1.88278 -0.00001 -0.00051 -0.00002 -0.00065 1.88214 A7 1.89611 0.00002 -0.00003 0.00045 0.00032 1.89643 A8 1.91061 -0.00002 -0.00032 0.00031 0.00007 1.91068 A9 1.95405 0.00010 0.00131 -0.00056 0.00080 1.95485 A10 1.86856 0.00003 -0.00015 0.00034 0.00019 1.86875 A11 1.90668 -0.00005 -0.00062 -0.00002 -0.00067 1.90601 A12 1.92560 -0.00008 -0.00025 -0.00046 -0.00073 1.92488 A13 2.21898 0.00009 0.00020 0.00070 0.00105 2.22004 A14 1.99326 -0.00004 -0.00010 -0.00038 -0.00056 1.99269 A15 2.07069 -0.00005 -0.00013 -0.00038 -0.00060 2.07010 A16 2.11503 -0.00005 0.00026 -0.00075 -0.00052 2.11451 A17 2.14501 -0.00005 -0.00039 0.00059 0.00025 2.14526 A18 2.02314 0.00010 0.00013 0.00016 0.00027 2.02341 A19 1.67471 0.00009 0.00361 -0.00281 0.00086 1.67556 A20 2.17009 -0.00001 -0.00031 -0.00015 -0.00053 2.16955 A21 2.02321 -0.00011 0.00097 -0.00053 0.00058 2.02379 A22 2.08976 0.00012 -0.00067 0.00067 -0.00007 2.08969 A23 2.12505 0.00002 0.00000 0.00009 0.00009 2.12514 A24 2.12927 -0.00005 0.00002 -0.00026 -0.00024 2.12904 A25 2.02886 0.00004 -0.00002 0.00017 0.00015 2.02901 A26 1.83295 0.00011 -0.00296 0.00050 -0.00219 1.83076 D1 1.20227 0.00001 0.00474 -0.00041 0.00428 1.20655 D2 -3.04599 0.00005 0.00437 0.00042 0.00473 -3.04126 D3 -0.90494 -0.00001 0.00471 -0.00033 0.00439 -0.90054 D4 -0.81567 -0.00002 0.00500 -0.00070 0.00431 -0.81136 D5 1.21926 0.00002 0.00463 0.00013 0.00476 1.22401 D6 -2.92288 -0.00004 0.00497 -0.00062 0.00442 -2.91845 D7 -2.94082 -0.00001 0.00541 -0.00097 0.00445 -2.93637 D8 -0.90589 0.00002 0.00504 -0.00014 0.00490 -0.90100 D9 1.23516 -0.00003 0.00538 -0.00089 0.00456 1.23972 D10 0.24575 0.00001 -0.00139 0.00332 0.00191 0.24766 D11 -2.92065 -0.00005 -0.00282 0.00013 -0.00277 -2.92342 D12 2.38273 0.00003 -0.00070 0.00305 0.00241 2.38514 D13 -0.78368 -0.00003 -0.00212 -0.00014 -0.00227 -0.78595 D14 -1.88931 -0.00001 -0.00114 0.00278 0.00163 -1.88768 D15 1.22747 -0.00008 -0.00257 -0.00040 -0.00305 1.22442 D16 2.12297 0.00000 -0.00324 -0.00055 -0.00395 2.11902 D17 -1.00078 0.00003 -0.00260 -0.00009 -0.00285 -1.00363 D18 0.02191 -0.00005 -0.00362 -0.00074 -0.00441 0.01749 D19 -3.10184 -0.00003 -0.00299 -0.00028 -0.00332 -3.10516 D20 -2.02770 -0.00001 -0.00291 -0.00086 -0.00382 -2.03153 D21 1.13174 0.00001 -0.00228 -0.00041 -0.00273 1.12901 D22 3.11721 -0.00006 -0.00146 -0.00179 -0.00341 3.11380 D23 -0.02227 -0.00004 -0.00136 -0.00112 -0.00262 -0.02489 D24 0.00140 0.00001 0.00003 0.00152 0.00145 0.00285 D25 -3.13808 0.00003 0.00012 0.00219 0.00224 -3.13583 D26 -0.96140 0.00003 0.00377 0.00065 0.00411 -0.95729 D27 2.18220 0.00005 0.00386 0.00129 0.00487 2.18707 D28 1.81597 -0.00005 -0.00502 0.00053 -0.00446 1.81151 D29 -3.13064 0.00006 -0.00026 0.00228 0.00202 -3.12862 D30 0.01392 -0.00005 0.00025 -0.00154 -0.00130 0.01262 D31 -0.00752 0.00003 -0.00091 0.00180 0.00089 -0.00664 D32 3.13703 -0.00008 -0.00040 -0.00202 -0.00243 3.13460 D33 -0.33996 -0.00001 0.00391 0.00010 0.00372 -0.33624 D34 2.81860 0.00002 0.00451 0.00054 0.00476 2.82336 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.019032 0.001800 NO RMS Displacement 0.005025 0.001200 NO Predicted change in Energy=-2.936471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197868 -0.491123 -0.342072 2 6 0 0.355959 -1.861800 0.109717 3 1 0 -0.271892 -0.489920 -1.425188 4 1 0 0.519416 0.283778 -0.079541 5 1 0 1.392966 -1.935828 -0.198981 6 1 0 0.341311 -1.918573 1.193537 7 6 0 -1.540845 -0.096875 0.239304 8 6 0 -2.159024 -0.650205 1.261627 9 1 0 -1.999965 0.748257 -0.244885 10 1 0 -3.102360 -0.274517 1.609681 11 1 0 -1.762271 -1.490641 1.797354 12 6 0 -0.422884 -3.010912 -0.485467 13 6 0 0.103941 -3.952691 -1.239456 14 1 0 -1.476827 -3.023506 -0.275604 15 1 0 -0.491053 -4.745521 -1.651463 16 1 0 1.151880 -3.971681 -1.477537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545832 0.000000 3 H 1.085642 2.152252 0.000000 4 H 1.088068 2.160103 1.742281 0.000000 5 H 2.153695 1.084509 2.523091 2.388306 0.000000 6 H 2.164815 1.085405 3.045453 2.550059 1.745103 7 C 1.515592 2.594151 2.129615 2.119254 3.490142 8 C 2.538364 3.019934 3.287237 3.137690 4.050042 9 H 2.189306 3.533910 2.431549 2.567170 4.326477 10 H 3.506042 4.090150 4.155523 4.035149 5.122418 11 H 2.832585 2.733638 3.688828 3.446360 3.760195 12 C 2.533876 1.510396 2.694675 3.450751 2.129598 13 C 3.588711 2.501121 3.488056 4.411995 2.609964 14 H 2.837802 2.203892 3.031909 3.868017 3.069956 15 H 4.460982 3.483537 4.267244 5.365243 3.681522 16 H 3.901972 2.757619 3.761985 4.523642 2.416097 6 7 8 9 10 6 H 0.000000 7 C 2.787768 0.000000 8 C 2.804473 1.316610 0.000000 9 H 3.829179 1.076791 2.061692 0.000000 10 H 3.838614 2.085142 1.073389 2.387626 0.000000 11 H 2.229972 2.102173 1.072730 3.039721 1.819345 12 C 2.143888 3.204175 3.411665 4.083676 4.365443 13 C 3.180164 4.445151 4.720471 5.245427 5.650390 14 H 2.585514 2.972271 2.908785 3.807994 3.708584 15 H 4.096155 5.127082 5.295265 5.868294 6.119138 16 H 3.465099 5.021198 5.431142 5.807872 6.426390 11 12 13 14 15 11 H 0.000000 12 C 3.052287 0.000000 13 C 4.332050 1.316432 0.000000 14 H 2.593899 1.074709 2.071527 0.000000 15 H 4.909641 2.091186 1.073473 2.414555 0.000000 16 H 5.037137 2.094555 1.074811 3.042003 1.824364 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 0.657280 -1.090878 -0.206540 2 6 0 -0.507040 -0.574491 0.669416 3 1 0 0.257271 -1.385584 -1.171818 4 1 0 1.068219 -1.990741 0.246523 5 1 0 -1.147672 -1.411785 0.923757 6 1 0 -0.112251 -0.180937 1.600738 7 6 0 1.799267 -0.119262 -0.427548 8 6 0 2.036952 0.993637 0.234587 9 1 0 2.486749 -0.415545 -1.201541 10 1 0 2.894276 1.599929 0.011943 11 1 0 1.401396 1.350780 1.021522 12 6 0 -1.324534 0.479183 -0.039648 13 6 0 -2.615230 0.380266 -0.279046 14 1 0 -0.785567 1.347053 -0.373286 15 1 0 -3.154374 1.150165 -0.797625 16 1 0 -3.188211 -0.474059 0.032469 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712543 1.9586706 1.7376699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2101870874 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) = -231.689615223 A.U. after 9 cycles Convg = 0.3487D-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 0.000012906 -0.000087417 -0.000043154 2 6 0.000066589 0.000166905 0.000083099 3 1 0.000004738 0.000001829 -0.000026949 4 1 -0.000018925 0.000012507 -0.000005943 5 1 -0.000012510 -0.000002288 0.000009307 6 1 -0.000029450 0.000000399 0.000014978 7 6 0.000093109 0.000062892 0.000069461 8 6 -0.000041398 -0.000051324 0.000066897 9 1 -0.000015953 -0.000016544 -0.000042102 10 1 -0.000005463 0.000012464 -0.000025579 11 1 -0.000018058 -0.000007647 0.000010837 12 6 -0.000061418 -0.000224697 -0.000198383 13 6 -0.000033602 0.000092983 -0.000085067 14 1 0.000038796 0.000078360 0.000088282 15 1 0.000005372 -0.000027525 0.000041498 16 1 0.000015267 -0.000010896 0.000042817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224697 RMS 0.000066487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144205 RMS 0.000031159 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -3.07D-06 DEPred=-2.94D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D+00 9.7364D-02 Trust test= 1.05D+00 RLast= 3.25D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00112 0.00183 0.00282 0.01349 0.01620 Eigenvalues --- 0.01956 0.02188 0.02504 0.03231 0.03760 Eigenvalues --- 0.04044 0.05236 0.05474 0.05846 0.08648 Eigenvalues --- 0.09534 0.10268 0.11396 0.12775 0.14415 Eigenvalues --- 0.15939 0.16027 0.16196 0.16291 0.18310 Eigenvalues --- 0.20544 0.21807 0.27458 0.28947 0.30409 Eigenvalues --- 0.31399 0.31550 0.31708 0.32199 0.33471 Eigenvalues --- 0.33848 0.33874 0.33970 0.34021 0.41454 Eigenvalues --- 0.58782 0.62952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.02194019D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85482 0.28618 -0.21643 -0.02540 0.10082 Iteration 1 RMS(Cart)= 0.00088358 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92120 -0.00006 -0.00013 -0.00016 -0.00026 2.92094 R2 2.05157 0.00003 0.00003 0.00002 0.00005 2.05162 R3 2.05615 -0.00001 -0.00009 0.00009 0.00000 2.05615 R4 2.86405 0.00000 -0.00005 0.00008 0.00003 2.86409 R5 2.04942 -0.00001 -0.00006 0.00000 -0.00006 2.04937 R6 2.05112 0.00002 -0.00007 0.00007 0.00000 2.05112 R7 2.85424 0.00014 0.00044 0.00015 0.00058 2.85481 R8 2.48803 0.00006 0.00001 0.00013 0.00011 2.48815 R9 2.03484 0.00001 0.00001 0.00004 0.00005 2.03489 R10 2.02841 0.00000 -0.00004 0.00004 0.00000 2.02841 R11 2.02717 -0.00001 -0.00008 0.00010 -0.00001 2.02716 R12 4.90176 0.00001 0.00030 0.00232 0.00264 4.90440 R13 2.48770 -0.00004 -0.00013 0.00005 -0.00007 2.48762 R14 2.03091 0.00000 0.00003 -0.00005 -0.00003 2.03087 R15 2.02857 0.00000 -0.00006 0.00006 0.00000 2.02857 R16 2.03110 0.00001 -0.00001 0.00002 0.00001 2.03111 A1 1.89335 0.00000 0.00012 0.00000 0.00010 1.89345 A2 1.90158 0.00002 0.00021 0.00015 0.00032 1.90190 A3 2.02196 -0.00001 -0.00010 -0.00020 -0.00020 2.02176 A4 1.85968 -0.00001 -0.00002 -0.00006 -0.00007 1.85961 A5 1.89863 0.00002 0.00008 0.00002 0.00005 1.89869 A6 1.88214 -0.00002 -0.00028 0.00011 -0.00020 1.88194 A7 1.89643 0.00000 0.00029 0.00004 0.00030 1.89673 A8 1.91068 0.00001 -0.00020 0.00018 0.00001 1.91069 A9 1.95485 -0.00003 -0.00007 -0.00020 -0.00027 1.95459 A10 1.86875 0.00000 0.00007 0.00011 0.00018 1.86892 A11 1.90601 0.00001 0.00000 -0.00001 0.00000 1.90601 A12 1.92488 0.00001 -0.00008 -0.00010 -0.00018 1.92470 A13 2.22004 0.00004 0.00024 0.00009 0.00037 2.22040 A14 1.99269 -0.00003 -0.00010 -0.00009 -0.00021 1.99249 A15 2.07010 -0.00001 -0.00011 -0.00001 -0.00014 2.06996 A16 2.11451 -0.00003 -0.00015 -0.00015 -0.00030 2.11421 A17 2.14526 0.00000 0.00002 0.00018 0.00019 2.14545 A18 2.02341 0.00003 0.00014 -0.00003 0.00011 2.02352 A19 1.67556 -0.00005 0.00109 -0.00121 -0.00013 1.67544 A20 2.16955 0.00001 -0.00011 0.00010 -0.00002 2.16954 A21 2.02379 -0.00007 0.00008 -0.00051 -0.00041 2.02337 A22 2.08969 0.00007 0.00003 0.00041 0.00043 2.09012 A23 2.12514 0.00001 -0.00001 0.00006 0.00005 2.12519 A24 2.12904 -0.00002 -0.00010 -0.00005 -0.00015 2.12889 A25 2.02901 0.00001 0.00010 -0.00001 0.00010 2.02911 A26 1.83076 0.00009 0.00004 0.00024 0.00033 1.83109 D1 1.20655 0.00000 0.00128 0.00017 0.00144 1.20798 D2 -3.04126 0.00001 0.00142 0.00042 0.00182 -3.03945 D3 -0.90054 0.00001 0.00113 0.00028 0.00141 -0.89914 D4 -0.81136 -0.00001 0.00113 0.00016 0.00129 -0.81007 D5 1.22401 0.00000 0.00126 0.00041 0.00168 1.22569 D6 -2.91845 0.00000 0.00098 0.00028 0.00127 -2.91719 D7 -2.93637 0.00001 0.00141 0.00005 0.00145 -2.93493 D8 -0.90100 0.00002 0.00154 0.00029 0.00183 -0.89917 D9 1.23972 0.00002 0.00125 0.00016 0.00142 1.24114 D10 0.24766 -0.00001 -0.00155 0.00090 -0.00067 0.24700 D11 -2.92342 0.00002 -0.00037 0.00076 0.00037 -2.92305 D12 2.38514 -0.00001 -0.00140 0.00076 -0.00063 2.38450 D13 -0.78595 0.00002 -0.00022 0.00063 0.00041 -0.78554 D14 -1.88768 -0.00002 -0.00154 0.00076 -0.00079 -1.88847 D15 1.22442 0.00001 -0.00035 0.00063 0.00025 1.22467 D16 2.11902 -0.00001 -0.00053 -0.00082 -0.00140 2.11762 D17 -1.00363 -0.00003 -0.00083 -0.00062 -0.00150 -1.00513 D18 0.01749 0.00000 -0.00085 -0.00073 -0.00160 0.01589 D19 -3.10516 -0.00001 -0.00115 -0.00053 -0.00170 -3.10686 D20 -2.03153 -0.00001 -0.00089 -0.00080 -0.00170 -2.03323 D21 1.12901 -0.00003 -0.00119 -0.00060 -0.00181 1.12720 D22 3.11380 0.00002 0.00074 -0.00015 0.00055 3.11435 D23 -0.02489 0.00000 0.00023 0.00023 0.00041 -0.02447 D24 0.00285 -0.00001 -0.00049 -0.00001 -0.00052 0.00233 D25 -3.13583 -0.00003 -0.00100 0.00036 -0.00067 -3.13650 D26 -0.95729 0.00002 0.00060 -0.00022 0.00030 -0.95699 D27 2.18707 0.00000 0.00011 0.00013 0.00017 2.18724 D28 1.81151 0.00001 -0.00147 0.00040 -0.00108 1.81043 D29 -3.12862 -0.00005 -0.00085 0.00002 -0.00083 -3.12945 D30 0.01262 0.00003 0.00008 0.00067 0.00075 0.01337 D31 -0.00664 -0.00004 -0.00054 -0.00019 -0.00073 -0.00737 D32 3.13460 0.00004 0.00038 0.00046 0.00085 3.13545 D33 -0.33624 -0.00001 0.00089 0.00030 0.00110 -0.33515 D34 2.82336 -0.00002 0.00061 0.00049 0.00101 2.82437 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002643 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-3.742053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197905 -0.491575 -0.342297 2 6 0 0.355752 -1.861952 0.110137 3 1 0 -0.272504 -0.491011 -1.425399 4 1 0 0.519431 0.283586 -0.080668 5 1 0 1.393001 -1.936154 -0.197601 6 1 0 0.339912 -1.918682 1.193944 7 6 0 -1.540514 -0.096827 0.239637 8 6 0 -2.158858 -0.649626 1.262224 9 1 0 -1.999839 0.747866 -0.245183 10 1 0 -3.102147 -0.273410 1.609833 11 1 0 -1.762488 -1.489957 1.798389 12 6 0 -0.422854 -3.011276 -0.485721 13 6 0 0.104217 -3.952232 -1.240496 14 1 0 -1.476650 -3.024224 -0.275227 15 1 0 -0.490314 -4.745523 -1.652283 16 1 0 1.152242 -3.970762 -1.478262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545693 0.000000 3 H 1.085668 2.152222 0.000000 4 H 1.088069 2.160215 1.742258 0.000000 5 H 2.153771 1.084479 2.523853 2.388314 0.000000 6 H 2.164699 1.085406 3.045367 2.550852 1.745193 7 C 1.515610 2.593890 2.129690 2.119124 3.489959 8 C 2.538662 3.019984 3.287371 3.138069 4.049931 9 H 2.189203 3.533583 2.431339 2.566972 4.326383 10 H 3.506142 4.090186 4.155342 4.035328 5.122294 11 H 2.833236 2.734139 3.689276 3.447240 3.760343 12 C 2.533785 1.510702 2.693945 3.450809 2.129843 13 C 3.588062 2.501349 3.486568 4.411321 2.610203 14 H 2.837957 2.203878 3.031507 3.868307 3.069986 15 H 4.460677 3.483810 4.266122 5.364839 3.681783 16 H 3.901033 2.757624 3.760501 4.522521 2.416131 6 7 8 9 10 6 H 0.000000 7 C 2.786730 0.000000 8 C 2.803394 1.316670 0.000000 9 H 3.828316 1.076817 2.061685 0.000000 10 H 3.837663 2.085022 1.073390 2.387294 0.000000 11 H 2.229180 2.102330 1.072724 3.039798 1.819403 12 C 2.144026 3.204578 3.412683 4.083611 4.366448 13 C 3.180782 4.445231 4.721474 5.244865 5.651449 14 H 2.584682 2.973015 2.909962 3.808319 3.709808 15 H 4.096500 5.127637 5.296674 5.868212 6.120692 16 H 3.465775 5.020905 5.431720 5.807025 6.427019 11 12 13 14 15 11 H 0.000000 12 C 3.053881 0.000000 13 C 4.333844 1.316392 0.000000 14 H 2.595296 1.074691 2.071734 0.000000 15 H 4.911647 2.091180 1.073474 2.414956 0.000000 16 H 5.038501 2.094440 1.074817 3.042088 1.824425 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 0.656643 -1.090780 -0.206476 2 6 0 -0.506805 -0.573742 0.670010 3 1 0 0.256096 -1.384952 -1.171722 4 1 0 1.067375 -1.991031 0.246007 5 1 0 -1.147369 -1.410618 0.925767 6 1 0 -0.111170 -0.179061 1.600497 7 6 0 1.799193 -0.119806 -0.427522 8 6 0 2.037821 0.993189 0.234232 9 1 0 2.485922 -0.416262 -1.202153 10 1 0 2.895413 1.598786 0.010725 11 1 0 1.402945 1.351074 1.021371 12 6 0 -1.324851 0.479543 -0.039645 13 6 0 -2.615384 0.379836 -0.279375 14 1 0 -0.785926 1.347508 -0.373046 15 1 0 -3.155021 1.149630 -0.797599 16 1 0 -3.187966 -0.474517 0.032814 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3729371 1.9581746 1.7375234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2038303055 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) = -231.689615635 A.U. after 8 cycles Convg = 0.3319D-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 -0.000011979 -0.000017727 -0.000010589 2 6 -0.000005100 0.000002526 0.000029152 3 1 -0.000004864 0.000002169 -0.000003932 4 1 0.000004006 -0.000006287 0.000000884 5 1 0.000000161 0.000001642 0.000001539 6 1 -0.000000879 -0.000003423 0.000001806 7 6 -0.000003789 0.000009022 0.000005513 8 6 0.000003889 -0.000000673 -0.000008573 9 1 0.000001680 -0.000001897 -0.000002021 10 1 -0.000003566 -0.000000704 -0.000004847 11 1 -0.000009079 -0.000001903 0.000012885 12 6 0.000013117 -0.000039054 -0.000084411 13 6 -0.000001310 0.000005754 0.000008835 14 1 0.000016791 0.000048315 0.000055057 15 1 0.000000499 0.000001319 -0.000001721 16 1 0.000000423 0.000000918 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084411 RMS 0.000018639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056433 RMS 0.000011178 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -4.12D-07 DEPred=-3.74D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.38D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00106 0.00173 0.00309 0.01355 0.01640 Eigenvalues --- 0.01966 0.02207 0.02616 0.03221 0.03815 Eigenvalues --- 0.04353 0.05116 0.05444 0.05687 0.08382 Eigenvalues --- 0.09384 0.10232 0.11065 0.12282 0.13186 Eigenvalues --- 0.15956 0.16027 0.16148 0.16284 0.18642 Eigenvalues --- 0.20399 0.21892 0.27463 0.29303 0.30669 Eigenvalues --- 0.31399 0.31566 0.31744 0.32163 0.33463 Eigenvalues --- 0.33847 0.33879 0.33968 0.34060 0.41483 Eigenvalues --- 0.59156 0.62765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.80497761D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18682 -0.15921 -0.04278 -0.00247 0.01764 Iteration 1 RMS(Cart)= 0.00085040 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92094 0.00000 -0.00008 0.00004 -0.00004 2.92090 R2 2.05162 0.00000 0.00001 -0.00001 0.00001 2.05163 R3 2.05615 0.00000 0.00000 -0.00002 -0.00002 2.05614 R4 2.86409 0.00000 -0.00001 0.00000 -0.00001 2.86408 R5 2.04937 0.00000 -0.00002 0.00000 -0.00002 2.04935 R6 2.05112 0.00000 0.00000 -0.00002 -0.00002 2.05110 R7 2.85481 0.00000 0.00016 -0.00007 0.00009 2.85491 R8 2.48815 0.00000 0.00002 -0.00001 0.00000 2.48815 R9 2.03489 0.00000 0.00002 -0.00001 0.00000 2.03489 R10 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R11 2.02716 0.00000 -0.00001 -0.00001 -0.00003 2.02713 R12 4.90440 -0.00001 -0.00214 0.00049 -0.00164 4.90276 R13 2.48762 -0.00001 -0.00002 -0.00003 -0.00005 2.48757 R14 2.03087 0.00001 -0.00001 0.00000 -0.00002 2.03085 R15 2.02857 0.00000 0.00000 -0.00002 -0.00001 2.02856 R16 2.03111 0.00000 0.00000 -0.00001 -0.00001 2.03110 A1 1.89345 0.00000 0.00003 -0.00002 0.00001 1.89346 A2 1.90190 -0.00001 0.00009 -0.00008 0.00000 1.90190 A3 2.02176 0.00002 -0.00005 0.00014 0.00010 2.02186 A4 1.85961 0.00000 -0.00001 -0.00001 -0.00002 1.85959 A5 1.89869 -0.00001 -0.00001 -0.00003 -0.00005 1.89864 A6 1.88194 0.00000 -0.00004 -0.00001 -0.00005 1.88189 A7 1.89673 0.00000 0.00008 -0.00006 0.00002 1.89675 A8 1.91069 0.00001 -0.00001 0.00007 0.00007 1.91075 A9 1.95459 -0.00002 -0.00009 -0.00008 -0.00017 1.95442 A10 1.86892 0.00000 0.00007 0.00000 0.00007 1.86899 A11 1.90601 0.00001 0.00001 0.00004 0.00005 1.90606 A12 1.92470 0.00001 -0.00005 0.00003 -0.00002 1.92467 A13 2.22040 0.00001 0.00010 0.00006 0.00017 2.22057 A14 1.99249 -0.00001 -0.00006 -0.00004 -0.00010 1.99239 A15 2.06996 0.00000 -0.00004 -0.00002 -0.00006 2.06990 A16 2.11421 0.00000 -0.00009 -0.00003 -0.00011 2.11410 A17 2.14545 0.00000 0.00006 0.00003 0.00009 2.14554 A18 2.02352 0.00000 0.00003 0.00000 0.00003 2.02354 A19 1.67544 -0.00003 0.00076 -0.00020 0.00056 1.67600 A20 2.16954 0.00001 -0.00002 0.00007 0.00005 2.16959 A21 2.02337 -0.00004 -0.00010 -0.00019 -0.00030 2.02308 A22 2.09012 0.00003 0.00012 0.00013 0.00025 2.09037 A23 2.12519 0.00000 0.00002 0.00000 0.00001 2.12520 A24 2.12889 0.00000 -0.00005 -0.00001 -0.00005 2.12884 A25 2.02911 0.00000 0.00003 0.00001 0.00004 2.02915 A26 1.83109 0.00006 0.00062 0.00054 0.00116 1.83226 D1 1.20798 0.00000 0.00034 -0.00035 -0.00002 1.20797 D2 -3.03945 0.00000 0.00046 -0.00034 0.00011 -3.03933 D3 -0.89914 0.00000 0.00032 -0.00030 0.00002 -0.89912 D4 -0.81007 0.00000 0.00029 -0.00028 0.00000 -0.81006 D5 1.22569 0.00001 0.00041 -0.00028 0.00013 1.22582 D6 -2.91719 0.00001 0.00027 -0.00024 0.00003 -2.91715 D7 -2.93493 0.00000 0.00031 -0.00031 -0.00001 -2.93493 D8 -0.89917 0.00000 0.00043 -0.00030 0.00012 -0.89905 D9 1.24114 0.00001 0.00029 -0.00026 0.00003 1.24116 D10 0.24700 0.00000 -0.00088 0.00058 -0.00030 0.24669 D11 -2.92305 0.00000 -0.00076 0.00068 -0.00008 -2.92313 D12 2.38450 0.00000 -0.00089 0.00063 -0.00026 2.38424 D13 -0.78554 0.00001 -0.00077 0.00073 -0.00004 -0.78558 D14 -1.88847 0.00000 -0.00093 0.00059 -0.00034 -1.88881 D15 1.22467 0.00001 -0.00080 0.00069 -0.00012 1.22456 D16 2.11762 0.00000 -0.00084 -0.00071 -0.00156 2.11606 D17 -1.00513 -0.00001 -0.00082 -0.00086 -0.00169 -1.00682 D18 0.01589 0.00000 -0.00089 -0.00061 -0.00151 0.01439 D19 -3.10686 0.00000 -0.00088 -0.00076 -0.00164 -3.10850 D20 -2.03323 0.00000 -0.00095 -0.00066 -0.00161 -2.03484 D21 1.12720 0.00000 -0.00094 -0.00080 -0.00174 1.12546 D22 3.11435 0.00001 0.00006 0.00014 0.00019 3.11455 D23 -0.02447 0.00001 0.00007 0.00004 0.00011 -0.02436 D24 0.00233 0.00001 -0.00007 0.00004 -0.00004 0.00229 D25 -3.13650 0.00001 -0.00006 -0.00006 -0.00012 -3.13662 D26 -0.95699 0.00001 0.00020 -0.00009 0.00011 -0.95688 D27 2.18724 0.00001 0.00022 -0.00018 0.00003 2.18727 D28 1.81043 0.00000 -0.00117 -0.00069 -0.00186 1.80857 D29 -3.12945 0.00000 -0.00005 0.00006 0.00002 -3.12943 D30 0.01337 0.00000 0.00012 -0.00020 -0.00008 0.01329 D31 -0.00737 0.00000 -0.00006 0.00021 0.00015 -0.00722 D32 3.13545 0.00000 0.00011 -0.00005 0.00005 3.13550 D33 -0.33515 0.00001 0.00074 0.00103 0.00176 -0.33339 D34 2.82437 0.00001 0.00076 0.00089 0.00163 2.82600 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004023 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-6.744148D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197770 -0.491919 -0.342245 2 6 0 0.356005 -1.862091 0.110601 3 1 0 -0.272358 -0.491681 -1.425353 4 1 0 0.519491 0.283382 -0.080860 5 1 0 1.393252 -1.936310 -0.197107 6 1 0 0.340078 -1.918607 1.194409 7 6 0 -1.540407 -0.096983 0.239482 8 6 0 -2.159110 -0.649489 1.262014 9 1 0 -1.999597 0.747591 -0.245676 10 1 0 -3.102478 -0.273044 1.609140 11 1 0 -1.763075 -1.489742 1.798520 12 6 0 -0.422649 -3.011540 -0.485079 13 6 0 0.104022 -3.951734 -1.241032 14 1 0 -1.476130 -3.025034 -0.273098 15 1 0 -0.490556 -4.745090 -1.652609 16 1 0 1.151766 -3.969466 -1.480080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545675 0.000000 3 H 1.085673 2.152213 0.000000 4 H 1.088061 2.160195 1.742244 0.000000 5 H 2.153760 1.084469 2.523846 2.388305 0.000000 6 H 2.164724 1.085398 3.045382 2.550933 1.745223 7 C 1.515604 2.593954 2.129651 2.119075 3.489998 8 C 2.538766 3.020258 3.287351 3.138226 4.050212 9 H 2.189130 3.533587 2.431211 2.566800 4.326327 10 H 3.506158 4.090452 4.155182 4.035390 5.122555 11 H 2.833498 2.734633 3.689407 3.447630 3.760897 12 C 2.533666 1.510751 2.693768 3.450729 2.129916 13 C 3.587370 2.501403 3.485341 4.410763 2.610332 14 H 2.838249 2.203719 3.032266 3.868472 3.069926 15 H 4.460072 3.483857 4.265060 5.364338 3.681910 16 H 3.899904 2.757631 3.758472 4.521538 2.416208 6 7 8 9 10 6 H 0.000000 7 C 2.786831 0.000000 8 C 2.803779 1.316672 0.000000 9 H 3.828386 1.076819 2.061650 0.000000 10 H 3.838109 2.084953 1.073383 2.387129 0.000000 11 H 2.229828 2.102370 1.072711 3.039793 1.819401 12 C 2.144047 3.204530 3.412758 4.083521 4.366532 13 C 3.181305 4.444679 4.721423 5.244006 5.651362 14 H 2.583867 2.973273 2.909681 3.808867 3.709620 15 H 4.096886 5.127094 5.296513 5.867385 6.120486 16 H 3.466663 5.020041 5.431687 5.805641 6.426929 11 12 13 14 15 11 H 0.000000 12 C 3.054085 0.000000 13 C 4.334321 1.316364 0.000000 14 H 2.594428 1.074681 2.071847 0.000000 15 H 4.911913 2.091156 1.073467 2.415161 0.000000 16 H 5.039300 2.094381 1.074814 3.042136 1.824439 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 0.656219 -1.090722 -0.206511 2 6 0 -0.506868 -0.573735 0.670450 3 1 0 0.255344 -1.384544 -1.171734 4 1 0 1.066905 -1.991183 0.245577 5 1 0 -1.147523 -1.410548 0.926143 6 1 0 -0.110952 -0.179279 1.600903 7 6 0 1.798958 -0.120007 -0.427682 8 6 0 2.038106 0.992957 0.233941 9 1 0 2.485342 -0.416585 -1.202573 10 1 0 2.895787 1.598255 0.010002 11 1 0 1.403637 1.351133 1.021258 12 6 0 -1.324817 0.479903 -0.038898 13 6 0 -2.615052 0.379862 -0.279935 14 1 0 -0.785780 1.348406 -0.370684 15 1 0 -3.154558 1.149926 -0.797878 16 1 0 -3.187474 -0.475126 0.030795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3717503 1.9583171 1.7377068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2049642035 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) = -231.689615724 A.U. after 8 cycles Convg = 0.5308D-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 -0.000008170 0.000005655 -0.000000894 2 6 -0.000029671 -0.000028042 -0.000001391 3 1 -0.000003025 -0.000001767 0.000000654 4 1 0.000010828 -0.000000442 0.000002308 5 1 0.000005232 0.000001893 -0.000000876 6 1 0.000001075 -0.000001195 0.000005831 7 6 -0.000015998 -0.000001626 -0.000010884 8 6 0.000008127 0.000009925 -0.000024318 9 1 0.000002981 0.000003071 0.000002807 10 1 -0.000006506 -0.000002453 0.000006631 11 1 0.000002260 -0.000008764 0.000017100 12 6 0.000022304 0.000011598 -0.000009360 13 6 0.000002510 -0.000001330 -0.000008809 14 1 0.000006120 0.000022835 0.000024948 15 1 -0.000000435 -0.000003505 -0.000004749 16 1 0.000002369 -0.000005852 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029671 RMS 0.000010859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027053 RMS 0.000007283 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -8.92D-08 DEPred=-6.74D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.50D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00115 0.00146 0.00305 0.01360 0.01701 Eigenvalues --- 0.01967 0.02215 0.02609 0.03239 0.03905 Eigenvalues --- 0.04293 0.04933 0.05477 0.05623 0.07549 Eigenvalues --- 0.09131 0.10035 0.10324 0.12524 0.13286 Eigenvalues --- 0.15983 0.16043 0.16131 0.16323 0.18459 Eigenvalues --- 0.20363 0.22009 0.27468 0.29282 0.31131 Eigenvalues --- 0.31426 0.31608 0.32119 0.32343 0.33540 Eigenvalues --- 0.33853 0.33892 0.33981 0.34461 0.41723 Eigenvalues --- 0.59231 0.63935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.01845469D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38831 -0.37237 -0.01827 -0.00720 0.00953 Iteration 1 RMS(Cart)= 0.00066411 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92090 0.00001 -0.00002 0.00003 0.00001 2.92091 R2 2.05163 0.00000 0.00001 -0.00001 0.00000 2.05162 R3 2.05614 0.00001 0.00000 0.00002 0.00002 2.05616 R4 2.86408 0.00000 -0.00001 0.00001 0.00001 2.86408 R5 2.04935 0.00001 -0.00001 0.00001 0.00001 2.04936 R6 2.05110 0.00001 0.00000 0.00001 0.00001 2.05111 R7 2.85491 -0.00003 0.00003 -0.00005 -0.00002 2.85488 R8 2.48815 0.00000 0.00000 0.00000 0.00000 2.48815 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.02840 0.00001 0.00000 0.00002 0.00001 2.02842 R11 2.02713 0.00002 -0.00001 0.00004 0.00004 2.02717 R12 4.90276 -0.00001 -0.00167 0.00121 -0.00047 4.90229 R13 2.48757 0.00002 -0.00002 0.00002 0.00000 2.48756 R14 2.03085 0.00000 -0.00001 0.00000 -0.00001 2.03085 R15 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R16 2.03110 0.00000 0.00000 0.00001 0.00001 2.03111 A1 1.89346 -0.00001 0.00000 -0.00004 -0.00004 1.89342 A2 1.90190 -0.00001 0.00000 0.00001 0.00001 1.90191 A3 2.02186 0.00001 0.00003 -0.00004 -0.00002 2.02185 A4 1.85959 0.00000 0.00000 0.00002 0.00002 1.85961 A5 1.89864 0.00000 -0.00002 -0.00001 -0.00003 1.89860 A6 1.88189 0.00000 -0.00001 0.00006 0.00006 1.88194 A7 1.89675 0.00000 0.00000 -0.00001 -0.00001 1.89674 A8 1.91075 0.00000 0.00003 0.00001 0.00004 1.91079 A9 1.95442 0.00000 -0.00008 -0.00004 -0.00012 1.95429 A10 1.86899 0.00000 0.00003 0.00000 0.00003 1.86902 A11 1.90606 0.00000 0.00003 0.00004 0.00007 1.90613 A12 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A13 2.22057 -0.00001 0.00006 -0.00008 -0.00002 2.22055 A14 1.99239 0.00000 -0.00004 0.00004 0.00000 1.99239 A15 2.06990 0.00000 -0.00002 0.00003 0.00001 2.06991 A16 2.11410 0.00001 -0.00004 0.00005 0.00000 2.11410 A17 2.14554 0.00000 0.00004 -0.00001 0.00002 2.14556 A18 2.02354 -0.00001 0.00001 -0.00003 -0.00003 2.02352 A19 1.67600 -0.00001 0.00040 -0.00053 -0.00013 1.67587 A20 2.16959 0.00001 0.00003 0.00007 0.00009 2.16968 A21 2.02308 -0.00002 -0.00014 -0.00013 -0.00027 2.02281 A22 2.09037 0.00001 0.00011 0.00006 0.00017 2.09054 A23 2.12520 0.00000 0.00001 0.00001 0.00002 2.12522 A24 2.12884 0.00000 -0.00002 0.00001 -0.00001 2.12883 A25 2.02915 0.00000 0.00001 -0.00002 -0.00001 2.02914 A26 1.83226 0.00002 0.00064 -0.00004 0.00059 1.83285 D1 1.20797 0.00000 -0.00006 -0.00006 -0.00012 1.20785 D2 -3.03933 0.00000 0.00000 -0.00007 -0.00007 -3.03940 D3 -0.89912 0.00000 -0.00005 -0.00008 -0.00013 -0.89925 D4 -0.81006 0.00000 -0.00006 -0.00007 -0.00013 -0.81019 D5 1.22582 0.00000 0.00000 -0.00008 -0.00008 1.22574 D6 -2.91715 0.00001 -0.00004 -0.00009 -0.00014 -2.91729 D7 -2.93493 0.00000 -0.00007 -0.00014 -0.00020 -2.93514 D8 -0.89905 0.00000 -0.00001 -0.00014 -0.00015 -0.89920 D9 1.24116 0.00000 -0.00006 -0.00016 -0.00021 1.24095 D10 0.24669 0.00001 -0.00032 0.00082 0.00050 0.24719 D11 -2.92313 0.00000 -0.00022 0.00062 0.00040 -2.92272 D12 2.38424 0.00000 -0.00032 0.00073 0.00041 2.38465 D13 -0.78558 0.00000 -0.00022 0.00053 0.00032 -0.78526 D14 -1.88881 0.00001 -0.00034 0.00079 0.00045 -1.88836 D15 1.22456 0.00000 -0.00024 0.00059 0.00035 1.22491 D16 2.11606 0.00000 -0.00073 -0.00053 -0.00126 2.11481 D17 -1.00682 0.00000 -0.00077 -0.00042 -0.00119 -1.00802 D18 0.01439 0.00000 -0.00070 -0.00051 -0.00121 0.01317 D19 -3.10850 0.00000 -0.00074 -0.00041 -0.00115 -3.10965 D20 -2.03484 0.00000 -0.00076 -0.00054 -0.00130 -2.03613 D21 1.12546 0.00000 -0.00080 -0.00043 -0.00123 1.12422 D22 3.11455 0.00000 0.00008 -0.00011 -0.00003 3.11452 D23 -0.02436 0.00001 0.00008 -0.00003 0.00005 -0.02432 D24 0.00229 0.00001 -0.00002 0.00009 0.00007 0.00236 D25 -3.13662 0.00001 -0.00003 0.00018 0.00015 -3.13648 D26 -0.95688 0.00000 0.00001 -0.00024 -0.00022 -0.95710 D27 2.18727 0.00001 0.00001 -0.00016 -0.00015 2.18712 D28 1.80857 0.00001 -0.00091 0.00019 -0.00072 1.80785 D29 -3.12943 0.00000 0.00002 0.00007 0.00009 -3.12934 D30 0.01329 0.00000 0.00000 0.00021 0.00021 0.01349 D31 -0.00722 0.00000 0.00006 -0.00004 0.00002 -0.00720 D32 3.13550 0.00000 0.00004 0.00009 0.00014 3.13564 D33 -0.33339 0.00000 0.00078 0.00040 0.00118 -0.33221 D34 2.82600 0.00000 0.00074 0.00050 0.00124 2.82724 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-2.625541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197620 -0.492132 -0.342170 2 6 0 0.356140 -1.862209 0.111007 3 1 0 -0.271957 -0.492104 -1.425294 4 1 0 0.519534 0.283269 -0.080740 5 1 0 1.393427 -1.936450 -0.196576 6 1 0 0.340061 -1.918570 1.194826 7 6 0 -1.540466 -0.097259 0.239129 8 6 0 -2.159152 -0.649390 1.261876 9 1 0 -1.999784 0.746970 -0.246509 10 1 0 -3.102677 -0.273020 1.608682 11 1 0 -1.762937 -1.489219 1.798953 12 6 0 -0.422529 -3.011665 -0.484610 13 6 0 0.103783 -3.951292 -1.241515 14 1 0 -1.475803 -3.025442 -0.271638 15 1 0 -0.490893 -4.744610 -1.653034 16 1 0 1.151355 -3.968637 -1.481359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545681 0.000000 3 H 1.085672 2.152188 0.000000 4 H 1.088073 2.160218 1.742265 0.000000 5 H 2.153760 1.084473 2.523764 2.388359 0.000000 6 H 2.164759 1.085402 3.045390 2.550956 1.745250 7 C 1.515608 2.593950 2.129629 2.119131 3.490012 8 C 2.538759 3.020285 3.287419 3.138125 4.050237 9 H 2.189137 3.533555 2.431096 2.566995 4.326328 10 H 3.506164 4.090472 4.155235 4.035345 5.122587 11 H 2.833514 2.734733 3.689583 3.447409 3.760954 12 C 2.533558 1.510740 2.693648 3.450679 2.129964 13 C 3.586845 2.501453 3.484385 4.410415 2.610492 14 H 2.838377 2.203530 3.032815 3.868511 3.069856 15 H 4.459590 3.483898 4.264224 5.364013 3.682078 16 H 3.899176 2.757723 3.757025 4.521022 2.416413 6 7 8 9 10 6 H 0.000000 7 C 2.786918 0.000000 8 C 2.803815 1.316675 0.000000 9 H 3.828502 1.076820 2.061661 0.000000 10 H 3.838171 2.084963 1.073391 2.387150 0.000000 11 H 2.229778 2.102403 1.072730 3.039828 1.819409 12 C 2.144039 3.204269 3.412684 4.083107 4.366376 13 C 3.181751 4.444034 4.721271 5.242967 5.651079 14 H 2.583223 2.973099 2.909339 3.808711 3.709197 15 H 4.097229 5.126378 5.296283 5.866218 6.120075 16 H 3.467411 5.019317 5.431592 5.804437 6.426720 11 12 13 14 15 11 H 0.000000 12 C 3.054373 0.000000 13 C 4.334846 1.316362 0.000000 14 H 2.594180 1.074678 2.071945 0.000000 15 H 4.912420 2.091169 1.073472 2.415335 0.000000 16 H 5.039946 2.094378 1.074818 3.042204 1.824442 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 0.655931 -1.090722 -0.206519 2 6 0 -0.506862 -0.573692 0.670820 3 1 0 0.254707 -1.384451 -1.171623 4 1 0 1.066703 -1.991243 0.245399 5 1 0 -1.147565 -1.410462 0.926552 6 1 0 -0.110681 -0.179368 1.601221 7 6 0 1.798614 -0.120020 -0.428061 8 6 0 2.038263 0.992675 0.233839 9 1 0 2.484531 -0.416411 -1.203439 10 1 0 2.895869 1.597987 0.009610 11 1 0 1.404346 1.350601 1.021740 12 6 0 -1.324722 0.480150 -0.038305 13 6 0 -2.614742 0.379888 -0.280387 14 1 0 -0.785544 1.348978 -0.368997 15 1 0 -3.154105 1.150142 -0.798208 16 1 0 -3.187159 -0.475444 0.029419 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3705771 1.9585160 1.7379835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2077570778 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) = -231.689615753 A.U. after 7 cycles Convg = 0.9943D-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 -0.000006127 0.000009719 -0.000001492 2 6 -0.000013811 -0.000031685 -0.000006772 3 1 0.000000456 -0.000001228 0.000001561 4 1 0.000001766 -0.000003701 0.000001951 5 1 0.000002301 0.000000832 -0.000000860 6 1 0.000004265 -0.000000071 0.000000015 7 6 -0.000008489 0.000003825 0.000000383 8 6 0.000006958 0.000008713 -0.000014102 9 1 -0.000000392 -0.000001357 0.000001644 10 1 -0.000001841 -0.000003638 0.000004069 11 1 -0.000002564 -0.000000574 0.000005230 12 6 0.000015728 0.000026612 0.000009194 13 6 0.000001707 -0.000006163 0.000002660 14 1 0.000000700 -0.000000481 0.000001908 15 1 0.000000038 0.000000867 -0.000003272 16 1 -0.000000695 -0.000001669 -0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031685 RMS 0.000007930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025866 RMS 0.000004281 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -2.93D-08 DEPred=-2.63D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.81D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00108 0.00128 0.00306 0.01426 0.01697 Eigenvalues --- 0.02010 0.02208 0.02710 0.03232 0.03862 Eigenvalues --- 0.04395 0.04787 0.05497 0.05596 0.07602 Eigenvalues --- 0.08959 0.09819 0.10349 0.12423 0.13293 Eigenvalues --- 0.15950 0.16007 0.16069 0.16289 0.18430 Eigenvalues --- 0.20357 0.21780 0.27495 0.28854 0.30959 Eigenvalues --- 0.31419 0.31580 0.31733 0.32224 0.33556 Eigenvalues --- 0.33853 0.33864 0.33972 0.34023 0.41174 Eigenvalues --- 0.59259 0.62880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.81701232D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14989 -0.06684 -0.16610 0.07967 0.00338 Iteration 1 RMS(Cart)= 0.00025527 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92091 0.00001 0.00002 0.00003 0.00005 2.92097 R2 2.05162 0.00000 0.00000 0.00000 -0.00001 2.05162 R3 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R4 2.86408 0.00000 0.00000 0.00002 0.00001 2.86410 R5 2.04936 0.00000 0.00001 0.00000 0.00001 2.04937 R6 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R7 2.85488 -0.00003 -0.00005 -0.00005 -0.00009 2.85479 R8 2.48815 -0.00001 -0.00001 0.00000 -0.00001 2.48815 R9 2.03489 0.00000 0.00000 0.00000 -0.00001 2.03489 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02717 0.00000 0.00001 0.00000 0.00001 2.02718 R12 4.90229 0.00000 -0.00051 0.00091 0.00041 4.90270 R13 2.48756 0.00001 0.00000 0.00001 0.00001 2.48757 R14 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R16 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 1.89342 0.00000 -0.00001 -0.00002 -0.00004 1.89338 A2 1.90191 0.00000 -0.00002 -0.00002 -0.00005 1.90186 A3 2.02185 0.00001 0.00002 0.00004 0.00006 2.02191 A4 1.85961 0.00000 0.00001 0.00000 0.00001 1.85962 A5 1.89860 0.00000 -0.00001 0.00001 0.00000 1.89861 A6 1.88194 0.00000 0.00002 -0.00001 0.00002 1.88196 A7 1.89674 0.00000 -0.00003 -0.00003 -0.00005 1.89668 A8 1.91079 0.00000 0.00001 0.00001 0.00002 1.91082 A9 1.95429 0.00000 -0.00001 0.00001 0.00000 1.95429 A10 1.86902 0.00000 0.00000 -0.00001 -0.00002 1.86901 A11 1.90613 0.00000 0.00002 0.00000 0.00002 1.90615 A12 1.92467 0.00000 0.00002 0.00001 0.00003 1.92470 A13 2.22055 0.00000 -0.00002 0.00001 -0.00001 2.22054 A14 1.99239 0.00000 0.00001 0.00000 0.00001 1.99240 A15 2.06991 0.00000 0.00001 -0.00001 0.00000 2.06991 A16 2.11410 0.00000 0.00002 0.00001 0.00003 2.11413 A17 2.14556 0.00000 -0.00001 0.00002 0.00002 2.14558 A18 2.02352 -0.00001 -0.00001 -0.00003 -0.00005 2.02347 A19 1.67587 0.00000 0.00004 -0.00023 -0.00019 1.67568 A20 2.16968 0.00001 0.00002 0.00001 0.00003 2.16971 A21 2.02281 0.00000 -0.00003 0.00001 -0.00002 2.02279 A22 2.09054 0.00000 0.00001 -0.00002 -0.00001 2.09053 A23 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A24 2.12883 0.00000 0.00001 0.00001 0.00001 2.12884 A25 2.02914 0.00000 -0.00001 -0.00001 -0.00001 2.02912 A26 1.83285 0.00000 0.00017 -0.00004 0.00012 1.83297 D1 1.20785 0.00000 -0.00015 -0.00011 -0.00026 1.20759 D2 -3.03940 0.00000 -0.00017 -0.00013 -0.00029 -3.03970 D3 -0.89925 0.00000 -0.00015 -0.00010 -0.00025 -0.89949 D4 -0.81019 0.00000 -0.00014 -0.00008 -0.00022 -0.81042 D5 1.22574 0.00000 -0.00016 -0.00010 -0.00026 1.22548 D6 -2.91729 0.00000 -0.00014 -0.00007 -0.00021 -2.91750 D7 -2.93514 0.00000 -0.00017 -0.00008 -0.00025 -2.93539 D8 -0.89920 0.00000 -0.00018 -0.00010 -0.00028 -0.89949 D9 1.24095 0.00000 -0.00016 -0.00007 -0.00024 1.24072 D10 0.24719 0.00000 0.00010 0.00032 0.00042 0.24762 D11 -2.92272 0.00000 0.00003 0.00039 0.00042 -2.92230 D12 2.38465 0.00000 0.00008 0.00033 0.00041 2.38506 D13 -0.78526 0.00000 0.00002 0.00039 0.00041 -0.78485 D14 -1.88836 0.00000 0.00010 0.00033 0.00043 -1.88793 D15 1.22491 0.00000 0.00003 0.00040 0.00043 1.22534 D16 2.11481 0.00000 -0.00019 -0.00006 -0.00025 2.11455 D17 -1.00802 0.00000 -0.00019 -0.00008 -0.00027 -1.00829 D18 0.01317 0.00000 -0.00016 -0.00004 -0.00020 0.01297 D19 -3.10965 0.00000 -0.00016 -0.00006 -0.00022 -3.10987 D20 -2.03613 0.00000 -0.00017 -0.00003 -0.00021 -2.03634 D21 1.12422 0.00000 -0.00017 -0.00005 -0.00022 1.12400 D22 3.11452 0.00000 -0.00002 0.00002 0.00000 3.11452 D23 -0.02432 0.00000 -0.00001 0.00003 0.00002 -0.02430 D24 0.00236 0.00000 0.00005 -0.00004 0.00000 0.00236 D25 -3.13648 0.00000 0.00006 -0.00004 0.00002 -3.13646 D26 -0.95710 0.00000 -0.00006 -0.00005 -0.00012 -0.95722 D27 2.18712 0.00000 -0.00005 -0.00005 -0.00010 2.18702 D28 1.80785 0.00000 -0.00016 0.00001 -0.00015 1.80770 D29 -3.12934 0.00000 0.00008 -0.00003 0.00005 -3.12929 D30 0.01349 0.00000 -0.00003 0.00003 0.00000 0.01349 D31 -0.00720 0.00000 0.00007 -0.00001 0.00007 -0.00713 D32 3.13564 0.00000 -0.00004 0.00005 0.00002 3.13565 D33 -0.33221 0.00000 0.00022 0.00015 0.00037 -0.33185 D34 2.82724 0.00000 0.00022 0.00013 0.00035 2.82759 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.970699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0857 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5156 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0845 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3167 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(11,14) 2.5942 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9715 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.8434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5479 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.7821 -DE/DX = 0.0 ! ! A6 A(4,1,7) 107.8275 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.675 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4802 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.9729 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.0871 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.2135 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.2756 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.2283 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.1556 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.5971 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1291 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.9318 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.939 -DE/DX = 0.0 ! ! A19 A(8,11,14) 96.0202 -DE/DX = 0.0 ! ! A20 A(2,12,13) 124.3136 -DE/DX = 0.0 ! ! A21 A(2,12,14) 115.8986 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.7792 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.7661 -DE/DX = 0.0 ! ! A24 A(12,13,16) 121.9729 -DE/DX = 0.0 ! ! A25 A(15,13,16) 116.2611 -DE/DX = 0.0 ! ! A26 A(11,14,12) 105.0145 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 69.2046 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -174.1449 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -51.5232 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -46.4206 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 70.2298 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -167.1484 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -168.171 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -51.5205 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 71.1012 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 14.1631 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -167.4597 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 136.6305 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -44.9923 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -108.195 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 70.1822 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 121.1696 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -57.7552 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 0.7547 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -178.1701 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -116.6619 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 64.4133 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.4486 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.3933 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1351 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.7068 -DE/DX = 0.0 ! ! D26 D(7,8,11,14) -54.8379 -DE/DX = 0.0 ! ! D27 D(10,8,11,14) 125.3126 -DE/DX = 0.0 ! ! D28 D(8,11,14,12) 103.5821 -DE/DX = 0.0 ! ! D29 D(2,12,13,15) -179.2981 -DE/DX = 0.0 ! ! D30 D(2,12,13,16) 0.7732 -DE/DX = 0.0 ! ! D31 D(14,12,13,15) -0.4125 -DE/DX = 0.0 ! ! D32 D(14,12,13,16) 179.6588 -DE/DX = 0.0 ! ! D33 D(2,12,14,11) -19.0344 -DE/DX = 0.0 ! ! D34 D(13,12,14,11) 161.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197620 -0.492132 -0.342170 2 6 0 0.356140 -1.862209 0.111007 3 1 0 -0.271957 -0.492104 -1.425294 4 1 0 0.519534 0.283269 -0.080740 5 1 0 1.393427 -1.936450 -0.196576 6 1 0 0.340061 -1.918570 1.194826 7 6 0 -1.540466 -0.097259 0.239129 8 6 0 -2.159152 -0.649390 1.261876 9 1 0 -1.999784 0.746970 -0.246509 10 1 0 -3.102677 -0.273020 1.608682 11 1 0 -1.762937 -1.489219 1.798953 12 6 0 -0.422529 -3.011665 -0.484610 13 6 0 0.103783 -3.951292 -1.241515 14 1 0 -1.475803 -3.025442 -0.271638 15 1 0 -0.490893 -4.744610 -1.653034 16 1 0 1.151355 -3.968637 -1.481359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545681 0.000000 3 H 1.085672 2.152188 0.000000 4 H 1.088073 2.160218 1.742265 0.000000 5 H 2.153760 1.084473 2.523764 2.388359 0.000000 6 H 2.164759 1.085402 3.045390 2.550956 1.745250 7 C 1.515608 2.593950 2.129629 2.119131 3.490012 8 C 2.538759 3.020285 3.287419 3.138125 4.050237 9 H 2.189137 3.533555 2.431096 2.566995 4.326328 10 H 3.506164 4.090472 4.155235 4.035345 5.122587 11 H 2.833514 2.734733 3.689583 3.447409 3.760954 12 C 2.533558 1.510740 2.693648 3.450679 2.129964 13 C 3.586845 2.501453 3.484385 4.410415 2.610492 14 H 2.838377 2.203530 3.032815 3.868511 3.069856 15 H 4.459590 3.483898 4.264224 5.364013 3.682078 16 H 3.899176 2.757723 3.757025 4.521022 2.416413 6 7 8 9 10 6 H 0.000000 7 C 2.786918 0.000000 8 C 2.803815 1.316675 0.000000 9 H 3.828502 1.076820 2.061661 0.000000 10 H 3.838171 2.084963 1.073391 2.387150 0.000000 11 H 2.229778 2.102403 1.072730 3.039828 1.819409 12 C 2.144039 3.204269 3.412684 4.083107 4.366376 13 C 3.181751 4.444034 4.721271 5.242967 5.651079 14 H 2.583223 2.973099 2.909339 3.808711 3.709197 15 H 4.097229 5.126378 5.296283 5.866218 6.120075 16 H 3.467411 5.019317 5.431592 5.804437 6.426720 11 12 13 14 15 11 H 0.000000 12 C 3.054373 0.000000 13 C 4.334846 1.316362 0.000000 14 H 2.594180 1.074678 2.071945 0.000000 15 H 4.912420 2.091169 1.073472 2.415335 0.000000 16 H 5.039946 2.094378 1.074818 3.042204 1.824442 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 0.655931 -1.090722 -0.206519 2 6 0 -0.506862 -0.573692 0.670820 3 1 0 0.254707 -1.384451 -1.171623 4 1 0 1.066703 -1.991243 0.245399 5 1 0 -1.147565 -1.410462 0.926552 6 1 0 -0.110681 -0.179368 1.601221 7 6 0 1.798614 -0.120020 -0.428061 8 6 0 2.038263 0.992675 0.233839 9 1 0 2.484531 -0.416411 -1.203439 10 1 0 2.895869 1.597987 0.009610 11 1 0 1.404346 1.350601 1.021740 12 6 0 -1.324722 0.480150 -0.038305 13 6 0 -2.614742 0.379888 -0.280387 14 1 0 -0.785544 1.348978 -0.368997 15 1 0 -3.154105 1.150142 -0.798208 16 1 0 -3.187159 -0.475444 0.029419 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3705771 1.9585160 1.7379835 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52494 -0.50019 -0.47580 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18847 0.19532 0.27460 0.29111 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33599 0.35588 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41997 0.51301 0.51740 Alpha virt. eigenvalues -- 0.59878 0.62283 0.84388 0.91485 0.93318 Alpha virt. eigenvalues -- 0.96478 0.98612 1.01176 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07262 1.10382 1.11514 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18131 1.20419 1.30078 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39151 1.39460 1.40809 1.43770 Alpha virt. eigenvalues -- 1.45595 1.47223 1.59953 1.64427 1.66547 Alpha virt. eigenvalues -- 1.73579 1.75849 1.99739 2.06049 2.29490 Alpha virt. eigenvalues -- 2.54712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452484 0.254562 0.381807 0.384885 -0.039840 -0.046603 2 C 0.254562 5.435334 -0.042942 -0.039093 0.396049 0.384667 3 H 0.381807 -0.042942 0.505601 -0.026781 -0.000655 0.003361 4 H 0.384885 -0.039093 -0.026781 0.502883 -0.002526 -0.000845 5 H -0.039840 0.396049 -0.000655 -0.002526 0.491202 -0.023891 6 H -0.046603 0.384667 0.003361 -0.000845 -0.023891 0.507660 7 C 0.264575 -0.071695 -0.047592 -0.049786 0.003142 -0.002216 8 C -0.069919 -0.004270 0.001858 -0.000073 -0.000040 0.000830 9 H -0.040847 0.002176 -0.001423 0.000124 -0.000028 0.000005 10 H 0.002439 0.000041 -0.000046 -0.000059 0.000000 -0.000023 11 H -0.002592 -0.000064 0.000039 0.000066 0.000021 0.001448 12 C -0.092485 0.270675 -0.001037 0.003913 -0.051086 -0.047944 13 C 0.000545 -0.080303 0.000797 -0.000017 0.001764 0.000434 14 H -0.001412 -0.037756 0.000056 0.000018 0.002104 -0.000476 15 H -0.000076 0.002684 -0.000012 0.000001 0.000067 -0.000063 16 H 0.000034 -0.001779 0.000054 -0.000002 0.002423 0.000082 7 8 9 10 11 12 1 C 0.264575 -0.069919 -0.040847 0.002439 -0.002592 -0.092485 2 C -0.071695 -0.004270 0.002176 0.000041 -0.000064 0.270675 3 H -0.047592 0.001858 -0.001423 -0.000046 0.000039 -0.001037 4 H -0.049786 -0.000073 0.000124 -0.000059 0.000066 0.003913 5 H 0.003142 -0.000040 -0.000028 0.000000 0.000021 -0.051086 6 H -0.002216 0.000830 0.000005 -0.000023 0.001448 -0.047944 7 C 5.257828 0.543319 0.403746 -0.051113 -0.051210 0.001994 8 C 0.543319 5.213210 -0.045094 0.397771 0.398279 -0.000785 9 H 0.403746 -0.045094 0.460186 -0.002687 0.002263 -0.000077 10 H -0.051113 0.397771 -0.002687 0.463654 -0.022111 -0.000007 11 H -0.051210 0.398279 0.002263 -0.022111 0.465362 -0.000088 12 C 0.001994 -0.000785 -0.000077 -0.000007 -0.000088 5.292464 13 C 0.000150 0.000082 0.000000 0.000000 0.000026 0.543243 14 H 0.002484 0.001912 -0.000002 0.000035 0.000120 0.396220 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051676 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054725 13 14 15 16 1 C 0.000545 -0.001412 -0.000076 0.000034 2 C -0.080303 -0.037756 0.002684 -0.001779 3 H 0.000797 0.000056 -0.000012 0.000054 4 H -0.000017 0.000018 0.000001 -0.000002 5 H 0.001764 0.002104 0.000067 0.002423 6 H 0.000434 -0.000476 -0.000063 0.000082 7 C 0.000150 0.002484 0.000001 -0.000001 8 C 0.000082 0.001912 0.000000 0.000000 9 H 0.000000 -0.000002 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000026 0.000120 0.000000 0.000000 12 C 0.543243 0.396220 -0.051676 -0.054725 13 C 5.197640 -0.039350 0.396615 0.399623 14 H -0.039350 0.440917 -0.001927 0.002184 15 H 0.396615 -0.001927 0.467612 -0.021927 16 H 0.399623 0.002184 -0.021927 0.472486 Mulliken atomic charges: 1 1 C -0.447557 2 C -0.468285 3 H 0.226914 4 H 0.227293 5 H 0.221293 6 H 0.223573 7 C -0.203627 8 C -0.437082 9 H 0.221656 10 H 0.212106 11 H 0.208443 12 C -0.208598 13 C -0.421250 14 H 0.234875 15 H 0.208700 16 H 0.201547 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006650 2 C -0.023420 7 C 0.018029 8 C -0.016534 12 C 0.026277 13 C -0.011002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2280 Y= -0.3784 Z= -0.0427 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7177 YY= -37.6408 ZZ= -40.0141 XY= 0.8765 XZ= -0.6995 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0732 YY= 1.1501 ZZ= -1.2233 XY= 0.8765 XZ= -0.6995 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4438 YYY= -0.5159 ZZZ= 0.6894 XYY= 1.0253 XXY= 1.1166 XXZ= -6.7521 XZZ= 2.3324 YZZ= -0.7200 YYZ= 0.3020 XYZ= 4.2549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0568 YYYY= -195.5468 ZZZZ= -100.8679 XXXY= 13.6469 XXXZ= -6.6546 YYYX= 2.3343 YYYZ= -2.2289 ZZZX= -2.7116 ZZZY= 2.5316 XXYY= -146.2730 XXZZ= -145.7609 YYZZ= -49.1476 XXYZ= -6.1522 YYXZ= 3.9321 ZZXY= -1.4532 N-N= 2.192077570778D+02 E-N=-9.766032274783D+02 KE= 2.312730858355D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche_C1_2||0,1|C,-0.1976201416,-0.492131975 5,-0.3421699974|C,0.3561399634,-1.862208871,0.1110073372|H,-0.27195667 3,-0.4921041842,-1.4252939246|H,0.5195339519,0.2832690821,-0.080739862 5|H,1.3934265797,-1.9364498146,-0.1965759825|H,0.3400608955,-1.9185704 936,1.1948256446|C,-1.5404658853,-0.0972588083,0.2391287129|C,-2.15915 15326,-0.6493898254,1.261875886|H,-1.9997844011,0.7469702996,-0.246509 1934|H,-3.1026767481,-0.273019583,1.6086815574|H,-1.7629365977,-1.4892 188857,1.7989525452|C,-0.4225294104,-3.0116645473,-0.484610342|C,0.103 7834524,-3.9512922642,-1.2415147124|H,-1.4758031668,-3.0254417504,-0.2 71637594|H,-0.4908934325,-4.7446101165,-1.6530335605|H,1.1513552863,-3 .968636672,-1.4813594938||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 896158|RMSD=9.943e-009|RMSF=7.930e-006|Dipole=0.0641554,0.1602063,-0.0 264956|Quadrupole=0.9344382,-0.1743152,-0.7601231,-0.0479404,-0.792847 1,-0.322689|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:22:42 2013.