Entering Link 1 = C:\G09W\l1.exe PID= 5308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C2 3.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; ------------------------- hexadiene opt gauche C2 3 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05309 1.55121 -0.03363 C 0.67167 0.79525 0.96254 C 0.4022 1.0573 2.30565 C 0.186 0.00191 3.19257 C 0.27914 3.49521 -1.45058 C 0.38387 2.89664 -0.19472 H 0.2468 1.0641 -0.96642 H 0.42047 -0.22936 0.78375 H 0.35978 2.09547 2.66577 H -0.0208 0.20285 4.22299 H 0.5325 4.52741 -1.57407 H 0.72679 3.48577 0.6681 H -0.05455 2.92206 -2.29026 H 0.22701 -1.00828 2.84224 H -1.0013 1.50369 0.14219 H 1.7281 0.8968 0.82637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.55 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.0533 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -53.8467 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.0554 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -46.6586 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 68.5479 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -53.8446 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 68.5521 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -176.2414 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 151.4 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -28.6257 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 29.0054 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -151.0203 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -86.2054 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 93.7689 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 136.6 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -43.3813 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 14.2033 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -165.778 estimate D2E/DX2 ! ! D20 D(16,2,3,4) -101.0033 estimate D2E/DX2 ! ! D21 D(16,2,3,9) 79.0154 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053087 1.551214 -0.033631 2 6 0 0.671668 0.795250 0.962537 3 6 0 0.402202 1.057298 2.305645 4 6 0 0.185998 0.001914 3.192572 5 6 0 0.279135 3.495205 -1.450577 6 6 0 0.383866 2.896644 -0.194725 7 1 0 0.246802 1.064098 -0.966418 8 1 0 0.420472 -0.229364 0.783748 9 1 0 0.359783 2.095473 2.665768 10 1 0 -0.020795 0.202847 4.222990 11 1 0 0.532500 4.527414 -1.574074 12 1 0 0.726789 3.485771 0.668098 13 1 0 -0.054552 2.922063 -2.290256 14 1 0 0.227007 -1.008277 2.842239 15 1 0 -1.001298 1.503686 0.142193 16 1 0 1.728099 0.896796 0.826375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.581393 2.416260 1.395427 0.000000 5 C 2.416183 3.642383 4.479704 5.811247 0.000000 6 C 1.394829 2.416183 3.104091 4.460088 1.395138 7 H 1.070000 1.993403 3.275759 4.292916 2.479060 8 H 1.993374 1.070000 1.992989 2.431234 4.345642 9 H 2.770746 2.165375 1.099680 2.165806 4.348569 10 H 4.465688 3.385411 2.141313 1.070000 6.566502 11 H 3.385346 4.514732 5.206814 6.581878 1.070000 12 H 2.165365 2.707145 2.946931 4.336206 2.165471 13 H 2.642569 3.953654 4.980791 6.216633 1.070000 14 H 3.853812 2.642672 2.141313 1.070000 6.221924 15 H 1.070000 1.993403 2.617174 3.601360 2.853520 16 H 1.993374 1.070000 1.992989 2.962732 3.746430 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.275771 2.183183 0.000000 9 H 2.970669 3.777469 2.991747 0.000000 10 H 5.190038 5.267193 3.494268 2.480285 0.000000 11 H 2.141053 3.527808 5.310256 4.890851 7.253549 12 H 1.099604 2.960833 3.729536 2.461363 4.896298 13 H 2.141053 2.301172 4.427938 5.041537 7.058162 14 H 4.949360 4.336012 2.209416 3.111597 1.853294 15 H 1.993119 1.726270 2.331627 2.927658 4.393913 16 H 2.617059 2.331596 1.726252 2.586984 3.882936 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 7.088090 5.017284 6.470653 0.000000 15 H 3.800137 2.681701 2.970678 3.887022 0.000000 16 H 4.513646 2.780371 4.122249 3.153774 2.878546 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 -0.616297 0.553397 -0.243533 2 6 0 0.636886 0.529052 0.369175 3 6 0 1.552253 -0.472226 0.045497 4 6 0 2.894295 -0.150355 -0.160753 5 6 0 -2.915745 -0.160883 -0.042837 6 6 0 -1.551680 -0.441085 0.042145 7 1 0 -1.068744 1.492163 -0.000822 8 1 0 1.108186 1.467142 0.162382 9 1 0 1.216527 -1.515266 -0.047511 10 1 0 3.596619 -0.918436 -0.409134 11 1 0 -3.633294 -0.923882 0.175924 12 1 0 -1.214115 -1.446090 0.333939 13 1 0 -3.244365 0.817017 -0.326774 14 1 0 3.221037 0.864533 -0.070522 15 1 0 -0.451735 0.538416 -1.300696 16 1 0 0.471605 0.477003 1.425051 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7729864 1.5319110 1.4518589 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 219.9519674004 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) = -231.632292136 A.U. after 12 cycles Convg = 0.3689D-08 -V/T = 1.9994 ********************************************************************** 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 -- -11.17905 -11.17873 -11.16456 -11.16278 -11.14368 Alpha occ. eigenvalues -- -11.14316 -1.14730 -1.05542 -0.97297 -0.87112 Alpha occ. eigenvalues -- -0.79168 -0.74201 -0.66750 -0.66118 -0.62562 Alpha occ. eigenvalues -- -0.57386 -0.55583 -0.54263 -0.51560 -0.48649 Alpha occ. eigenvalues -- -0.47621 -0.34198 -0.33420 Alpha virt. eigenvalues -- 0.16643 0.17019 0.26843 0.28886 0.31345 Alpha virt. eigenvalues -- 0.32147 0.32492 0.33593 0.36000 0.39490 Alpha virt. eigenvalues -- 0.40151 0.42275 0.50307 0.52848 0.55012 Alpha virt. eigenvalues -- 0.56834 0.59151 0.86687 0.89208 0.94060 Alpha virt. eigenvalues -- 0.99210 1.00105 1.02396 1.03383 1.05331 Alpha virt. eigenvalues -- 1.08425 1.09005 1.10308 1.11751 1.17614 Alpha virt. eigenvalues -- 1.20291 1.27025 1.30015 1.30431 1.33521 Alpha virt. eigenvalues -- 1.35957 1.36263 1.37439 1.41249 1.42892 Alpha virt. eigenvalues -- 1.44470 1.49025 1.61770 1.66524 1.69528 Alpha virt. eigenvalues -- 1.75969 1.79752 1.99967 2.04552 2.29225 Alpha virt. eigenvalues -- 2.58866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.680964 0.177606 -0.109760 0.002971 -0.106880 0.203136 2 C 0.177606 5.657902 0.213167 -0.104566 0.003813 -0.102022 3 C -0.109760 0.213167 5.362975 0.568823 -0.000041 0.002762 4 C 0.002971 -0.104566 0.568823 5.195445 0.000000 -0.000025 5 C -0.106880 0.003813 -0.000041 0.000000 5.200047 0.570246 6 C 0.203136 -0.102022 0.002762 -0.000025 0.570246 5.367389 7 H 0.415903 -0.053723 0.006478 -0.000096 -0.003886 -0.064958 8 H -0.055450 0.419920 -0.065786 -0.002550 -0.000096 0.006387 9 H -0.002458 -0.043703 0.394947 -0.026899 0.000004 0.002182 10 H -0.000097 0.003320 -0.048631 0.391197 0.000000 0.000003 11 H 0.003155 -0.000094 0.000003 0.000000 0.392022 -0.047905 12 H -0.044384 -0.003574 0.002026 0.000006 -0.027155 0.395740 13 H 0.000867 0.000027 0.000001 0.000000 0.399852 -0.055773 14 H 0.000046 0.000324 -0.055188 0.399285 0.000000 0.000000 15 H 0.387235 -0.067760 -0.000948 0.000878 -0.004756 -0.065354 16 H -0.071751 0.388786 -0.067585 -0.002447 0.000401 -0.000849 7 8 9 10 11 12 1 C 0.415903 -0.055450 -0.002458 -0.000097 0.003155 -0.044384 2 C -0.053723 0.419920 -0.043703 0.003320 -0.000094 -0.003574 3 C 0.006478 -0.065786 0.394947 -0.048631 0.000003 0.002026 4 C -0.000096 -0.002550 -0.026899 0.391197 0.000000 0.000006 5 C -0.003886 -0.000096 0.000004 0.000000 0.392022 -0.027155 6 C -0.064958 0.006387 0.002182 0.000003 -0.047905 0.395740 7 H 0.482034 -0.007045 -0.000051 0.000001 0.000201 0.002790 8 H -0.007045 0.483238 0.002790 0.000264 0.000001 -0.000028 9 H -0.000051 0.002790 0.448521 -0.000863 0.000000 0.001278 10 H 0.000001 0.000264 -0.000863 0.464821 0.000000 0.000000 11 H 0.000201 0.000001 0.000000 0.000000 0.463857 -0.001015 12 H 0.002790 -0.000028 0.001278 0.000000 -0.001015 0.449006 13 H 0.002265 0.000000 0.000000 0.000000 -0.019550 0.001612 14 H -0.000002 0.002801 0.001595 -0.019489 0.000000 0.000000 15 H -0.017043 -0.002400 0.000504 -0.000011 -0.000082 0.002032 16 H -0.002411 -0.017244 0.001100 -0.000100 -0.000006 0.000939 13 14 15 16 1 C 0.000867 0.000046 0.387235 -0.071751 2 C 0.000027 0.000324 -0.067760 0.388786 3 C 0.000001 -0.055188 -0.000948 -0.067585 4 C 0.000000 0.399285 0.000878 -0.002447 5 C 0.399852 0.000000 -0.004756 0.000401 6 C -0.055773 0.000000 -0.065354 -0.000849 7 H 0.002265 -0.000002 -0.017043 -0.002411 8 H 0.000000 0.002801 -0.002400 -0.017244 9 H 0.000000 0.001595 0.000504 0.001100 10 H 0.000000 -0.019489 -0.000011 -0.000100 11 H -0.019550 0.000000 -0.000082 -0.000006 12 H 0.001612 0.000000 0.002032 0.000939 13 H 0.464829 0.000000 0.000405 0.000016 14 H 0.000000 0.464151 0.000032 0.000219 15 H 0.000405 0.000032 0.515388 0.006936 16 H 0.000016 0.000219 0.006936 0.525809 Mulliken atomic charges: 1 1 C -0.481103 2 C -0.489423 3 C -0.203244 4 C -0.422023 5 C -0.423572 6 C -0.210960 7 H 0.239542 8 H 0.235198 9 H 0.221051 10 H 0.209586 11 H 0.209413 12 H 0.220727 13 H 0.205449 14 H 0.206225 15 H 0.244945 16 H 0.238188 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003384 2 C -0.016037 3 C 0.017808 4 C -0.006212 5 C -0.008710 6 C 0.009767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 844.6252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0308 Y= 0.2039 Z= 0.0309 Tot= 0.2085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4341 YY= -36.3720 ZZ= -42.3505 XY= 0.0399 XZ= -0.4730 YZ= -0.4625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0485 YY= 3.0135 ZZ= -2.9650 XY= 0.0399 XZ= -0.4730 YZ= -0.4625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2879 YYY= -0.2447 ZZZ= 0.4925 XYY= 0.3767 XXY= 1.9992 XXZ= -2.7060 XZZ= -0.1096 YZZ= 1.1999 YYZ= 0.3076 XYZ= 2.9716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.2828 YYYY= -115.6212 ZZZZ= -68.0983 XXXY= 1.9122 XXXZ= -10.6684 YYYX= -0.1266 YYYZ= -0.9504 ZZZX= 1.4943 ZZZY= -0.5468 XXYY= -169.3467 XXZZ= -199.4220 YYZZ= -33.9166 XXYZ= -1.8739 YYXZ= -3.1453 ZZXY= -0.5519 N-N= 2.199519674004D+02 E-N=-9.782816386386D+02 KE= 2.317802748758D+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 -0.069736730 -0.018072712 -0.053110341 2 6 0.068201993 -0.060688560 -0.002461037 3 6 -0.037886662 -0.038658730 0.133456679 4 6 0.010416818 0.076639388 -0.043209085 5 6 0.012661325 -0.022966496 0.084614204 6 6 0.023207052 0.120376146 -0.077383328 7 1 -0.005527602 -0.007117521 -0.011831738 8 1 0.004820142 -0.013473892 -0.003194949 9 1 0.000983057 -0.016542709 -0.002431807 10 1 0.000805835 -0.004029292 0.002407827 11 1 -0.002024839 0.001330183 -0.004016999 12 1 -0.005919072 -0.005704086 -0.014649620 13 1 0.000684789 0.000793260 -0.003343239 14 1 -0.001339506 -0.002410455 0.001752502 15 1 -0.019441100 -0.004390793 -0.002773130 16 1 0.020094501 -0.005083732 -0.003825937 ------------------------------------------------------------------- Cartesian Forces: Max 0.133456679 RMS 0.039718062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123020248 RMS 0.027525561 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-9.68976410D-02 EMin= 2.14924766D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.10305824 RMS(Int)= 0.00260057 Iteration 2 RMS(Cart)= 0.00539729 RMS(Int)= 0.00006571 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00006551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12302 0.00000 0.15182 0.15182 2.78829 R2 2.63584 0.09900 0.00000 0.12205 0.12205 2.75790 R3 2.02201 0.01255 0.00000 0.01853 0.01853 2.04054 R4 2.02201 0.01890 0.00000 0.02789 0.02789 2.04990 R5 2.63562 0.09661 0.00000 0.11907 0.11907 2.75469 R6 2.02201 0.01230 0.00000 0.01816 0.01816 2.04017 R7 2.02201 0.01984 0.00000 0.02929 0.02929 2.05130 R8 2.63697 -0.07944 0.00000 -0.09812 -0.09812 2.53885 R9 2.07809 -0.01645 0.00000 -0.02625 -0.02625 2.05184 R10 2.02201 0.00141 0.00000 0.00208 0.00208 2.02408 R11 2.02201 0.00165 0.00000 0.00244 0.00244 2.02444 R12 2.63643 -0.07933 0.00000 -0.09790 -0.09790 2.53853 R13 2.02201 0.00127 0.00000 0.00187 0.00187 2.02388 R14 2.02201 0.00199 0.00000 0.00293 0.00293 2.02494 R15 2.07795 -0.01640 0.00000 -0.02616 -0.02616 2.05179 A1 2.09437 -0.02006 0.00000 -0.04248 -0.04231 2.05206 A2 1.87078 0.00651 0.00000 0.01486 0.01495 1.88574 A3 1.87078 0.00720 0.00000 0.01668 0.01675 1.88753 A4 1.87078 0.00715 0.00000 0.01661 0.01672 1.88750 A5 1.87078 0.00628 0.00000 0.01382 0.01393 1.88471 A6 1.87699 -0.00670 0.00000 -0.01948 -0.01965 1.85733 A7 2.09455 -0.02140 0.00000 -0.04543 -0.04523 2.04931 A8 1.87074 0.00717 0.00000 0.01662 0.01671 1.88745 A9 1.87074 0.00779 0.00000 0.01811 0.01817 1.88891 A10 1.87074 0.00739 0.00000 0.01695 0.01708 1.88782 A11 1.87074 0.00644 0.00000 0.01376 0.01388 1.88463 A12 1.87696 -0.00693 0.00000 -0.01985 -0.02005 1.85691 A13 2.09429 0.02288 0.00000 0.05001 0.05001 2.14431 A14 2.09462 -0.00833 0.00000 -0.01663 -0.01663 2.07799 A15 2.09427 -0.01455 0.00000 -0.03338 -0.03339 2.06089 A16 2.09440 0.00403 0.00000 0.01087 0.01087 2.10526 A17 2.09440 0.00069 0.00000 0.00186 0.00186 2.09626 A18 2.09440 -0.00472 0.00000 -0.01273 -0.01274 2.08166 A19 2.09440 0.00397 0.00000 0.01071 0.01071 2.10510 A20 2.09440 0.00071 0.00000 0.00190 0.00190 2.09630 A21 2.09440 -0.00468 0.00000 -0.01261 -0.01261 2.08178 A22 2.09440 0.02248 0.00000 0.04912 0.04912 2.14351 A23 2.09453 -0.00765 0.00000 -0.01490 -0.01490 2.07963 A24 2.09426 -0.01482 0.00000 -0.03422 -0.03422 2.06003 D1 1.19642 -0.00074 0.00000 -0.00351 -0.00352 1.19290 D2 -2.95054 -0.00001 0.00000 0.00101 0.00094 -2.94960 D3 -0.93980 -0.00072 0.00000 -0.00498 -0.00491 -0.94472 D4 -2.95057 0.00007 0.00000 0.00116 0.00110 -2.94947 D5 -0.81435 0.00080 0.00000 0.00568 0.00557 -0.80878 D6 1.19639 0.00009 0.00000 -0.00031 -0.00028 1.19610 D7 -0.93977 -0.00098 0.00000 -0.00596 -0.00591 -0.94567 D8 1.19646 -0.00024 0.00000 -0.00144 -0.00145 1.19501 D9 -3.07599 -0.00096 0.00000 -0.00743 -0.00730 -3.08329 D10 2.64243 -0.00059 0.00000 -0.00311 -0.00312 2.63931 D11 -0.49961 -0.00129 0.00000 -0.00720 -0.00723 -0.50684 D12 0.50624 -0.00109 0.00000 -0.00692 -0.00685 0.49939 D13 -2.63580 -0.00179 0.00000 -0.01101 -0.01096 -2.64676 D14 -1.50457 0.00009 0.00000 0.00074 0.00070 -1.50386 D15 1.63658 -0.00061 0.00000 -0.00336 -0.00341 1.63317 D16 2.38412 -0.00036 0.00000 -0.00180 -0.00182 2.38230 D17 -0.75715 -0.00103 0.00000 -0.00573 -0.00577 -0.76291 D18 0.24789 -0.00098 0.00000 -0.00616 -0.00609 0.24180 D19 -2.89337 -0.00166 0.00000 -0.01009 -0.01004 -2.90341 D20 -1.76284 0.00029 0.00000 0.00179 0.00176 -1.76108 D21 1.37908 -0.00039 0.00000 -0.00214 -0.00218 1.37690 D22 -3.14153 -0.00156 0.00000 -0.00913 -0.00912 3.13253 D23 0.00006 -0.00111 0.00000 -0.00649 -0.00648 -0.00642 D24 -0.00026 -0.00089 0.00000 -0.00520 -0.00521 -0.00547 D25 3.14133 -0.00044 0.00000 -0.00256 -0.00257 3.13876 D26 3.14116 -0.00162 0.00000 -0.00946 -0.00945 3.13171 D27 0.00001 -0.00092 0.00000 -0.00537 -0.00538 -0.00537 D28 -0.00044 -0.00133 0.00000 -0.00776 -0.00775 -0.00818 D29 -3.14158 -0.00063 0.00000 -0.00367 -0.00368 3.13792 Item Value Threshold Converged? Maximum Force 0.123020 0.000450 NO RMS Force 0.027526 0.000300 NO Maximum Displacement 0.281941 0.001800 NO RMS Displacement 0.101337 0.001200 NO Predicted change in Energy=-4.827746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017099 1.491226 -0.111628 2 6 0 0.705761 0.705276 0.930068 3 6 0 0.399958 1.019723 2.320233 4 6 0 0.188626 0.075009 3.251820 5 6 0 0.288355 3.573008 -1.396883 6 6 0 0.367774 2.902451 -0.235598 7 1 0 0.197333 1.015016 -1.063847 8 1 0 0.484987 -0.338500 0.764683 9 1 0 0.341796 2.060206 2.625110 10 1 0 -0.025578 0.346630 4.265521 11 1 0 0.546157 4.611354 -1.445840 12 1 0 0.704402 3.443054 0.643782 13 1 0 -0.036618 3.071259 -2.286187 14 1 0 0.235575 -0.961739 2.986093 15 1 0 -1.050928 1.425876 0.066569 16 1 0 1.776064 0.818181 0.788588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475501 0.000000 3 C 2.506560 1.457721 0.000000 4 C 3.653474 2.460730 1.343503 0.000000 5 C 2.461560 3.716560 4.510950 5.818624 0.000000 6 C 1.459417 2.510098 3.174582 4.493173 1.343331 7 H 1.079807 2.080898 3.390145 4.416862 2.581187 8 H 2.082004 1.079612 2.066818 2.538635 4.473358 9 H 2.814054 2.200334 1.085789 2.087399 4.297424 10 H 4.524528 3.433472 2.101971 1.071099 6.524637 11 H 3.434417 4.574698 5.206198 6.540204 1.070990 12 H 2.202876 2.752706 2.962382 4.290876 2.086695 13 H 2.688512 4.061195 5.061473 6.300617 1.071551 14 H 3.957354 2.688355 2.096803 1.071289 6.306917 15 H 1.084761 2.085869 2.710910 3.675208 2.923277 16 H 2.087423 1.085501 2.068870 3.023206 3.818198 6 7 8 9 10 6 C 0.000000 7 H 2.068202 0.000000 8 H 3.393828 2.293093 0.000000 9 H 2.982231 3.836887 3.038994 0.000000 10 H 5.191052 5.375742 3.603602 2.400470 0.000000 11 H 2.101632 3.633351 5.421366 4.808612 7.150832 12 H 1.085762 3.011393 3.789843 2.443238 4.820550 13 H 2.096890 2.403536 4.605034 5.028545 7.095675 14 H 5.032766 4.506777 2.320624 3.045282 1.848504 15 H 2.069854 1.733437 2.441193 2.981306 4.455032 16 H 2.715956 2.441854 1.733598 2.640561 3.944279 11 12 13 14 15 11 H 0.000000 12 H 2.399268 0.000000 13 H 1.848702 3.045006 0.000000 14 H 7.127262 5.010831 6.643501 0.000000 15 H 3.871089 2.735574 3.044926 3.984899 0.000000 16 H 4.570940 2.838906 4.220949 3.220288 2.980350 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 -0.643405 0.637613 -0.290560 2 6 0 0.666617 0.625762 0.388267 3 6 0 1.586539 -0.454218 0.053101 4 6 0 2.897251 -0.254347 -0.163891 5 6 0 -2.919614 -0.259855 -0.020931 6 6 0 -1.587881 -0.423108 0.045197 7 1 0 -1.117011 1.586433 -0.087042 8 1 0 1.159984 1.563911 0.183257 9 1 0 1.204569 -1.467728 -0.023287 10 1 0 3.542683 -1.075876 -0.400022 11 1 0 -3.580764 -1.065685 0.225116 12 1 0 -1.207339 -1.390377 0.358977 13 1 0 -3.331349 0.682080 -0.323347 14 1 0 3.308185 0.732895 -0.099481 15 1 0 -0.469656 0.604991 -1.360819 16 1 0 0.493658 0.598276 1.459548 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7805387 1.5072747 1.4174615 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 216.7110131026 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) = -231.677861342 A.U. after 11 cycles Convg = 0.7821D-08 -V/T = 2.0008 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 -0.034489777 -0.008435582 -0.020182083 2 6 0.034857475 -0.023256349 -0.002303867 3 6 -0.018530920 -0.010240699 0.055095295 4 6 0.004875732 0.029784090 -0.023632210 5 6 0.004219257 -0.015705613 0.034676236 6 6 0.012853014 0.051283027 -0.026309956 7 1 -0.001579299 -0.002356260 -0.004359028 8 1 0.001225251 -0.004856047 -0.000911891 9 1 0.001699653 -0.005696799 -0.003769909 10 1 0.000227232 -0.003525556 0.001821851 11 1 -0.001282747 0.000948446 -0.003636967 12 1 -0.003277497 -0.004732247 -0.004007747 13 1 0.000504534 0.002630823 -0.004048468 14 1 -0.001367227 -0.002946237 0.003507961 15 1 -0.004521541 -0.002003306 -0.000023407 16 1 0.004586857 -0.000891690 -0.001915807 ------------------------------------------------------------------- Cartesian Forces: Max 0.055095295 RMS 0.016842578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044082057 RMS 0.010376654 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-4.83D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0465D-01 Trust test= 9.44D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02153 0.02154 Eigenvalues --- 0.02155 0.02156 0.02158 0.02159 0.04965 Eigenvalues --- 0.04978 0.06534 0.06562 0.10717 0.10734 Eigenvalues --- 0.13605 0.13617 0.15832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21684 0.22000 Eigenvalues --- 0.22049 0.22464 0.33721 0.33756 0.37182 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37464 0.46377 0.46419 0.46464 Eigenvalues --- 0.46500 0.51271 RFO step: Lambda=-3.69771238D-03 EMin= 2.14925356D-02 Quartic linear search produced a step of 0.69120. Iteration 1 RMS(Cart)= 0.11522506 RMS(Int)= 0.00407768 Iteration 2 RMS(Cart)= 0.00719803 RMS(Int)= 0.00020634 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00020614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78829 0.04408 0.10494 -0.00251 0.10243 2.89073 R2 2.75790 0.03670 0.08436 0.00239 0.08675 2.84465 R3 2.04054 0.00462 0.01281 0.00054 0.01334 2.05388 R4 2.04990 0.00457 0.01928 -0.00992 0.00936 2.05927 R5 2.75469 0.03583 0.08230 0.00239 0.08469 2.83939 R6 2.04017 0.00458 0.01255 0.00078 0.01333 2.05350 R7 2.05130 0.00468 0.02025 -0.01094 0.00930 2.06060 R8 2.53885 -0.02967 -0.06782 -0.00274 -0.07056 2.46829 R9 2.05184 -0.00661 -0.01814 -0.00375 -0.02189 2.02995 R10 2.02408 0.00078 0.00143 0.00126 0.00270 2.02678 R11 2.02444 0.00192 0.00168 0.00598 0.00766 2.03211 R12 2.53853 -0.02959 -0.06767 -0.00258 -0.07025 2.46828 R13 2.02388 0.00078 0.00129 0.00145 0.00274 2.02662 R14 2.02494 0.00198 0.00203 0.00568 0.00771 2.03264 R15 2.05179 -0.00662 -0.01808 -0.00389 -0.02197 2.02982 A1 2.05206 -0.01290 -0.02924 -0.04894 -0.07792 1.97414 A2 1.88574 0.00382 0.01033 0.00749 0.01788 1.90362 A3 1.88753 0.00345 0.01157 0.00291 0.01484 1.90237 A4 1.88750 0.00422 0.01155 0.01045 0.02180 1.90930 A5 1.88471 0.00474 0.00963 0.02284 0.03236 1.91707 A6 1.85733 -0.00266 -0.01358 0.01037 -0.00394 1.85339 A7 2.04931 -0.01326 -0.03126 -0.04845 -0.07944 1.96987 A8 1.88745 0.00399 0.01155 0.00689 0.01846 1.90592 A9 1.88891 0.00358 0.01256 0.00245 0.01534 1.90425 A10 1.88782 0.00426 0.01181 0.00970 0.02131 1.90913 A11 1.88463 0.00481 0.00960 0.02318 0.03269 1.91732 A12 1.85691 -0.00270 -0.01386 0.01142 -0.00320 1.85371 A13 2.14431 0.00804 0.03457 0.00152 0.03606 2.18036 A14 2.07799 -0.00633 -0.01150 -0.03529 -0.04681 2.03117 A15 2.06089 -0.00170 -0.02308 0.03374 0.01064 2.07152 A16 2.10526 0.00226 0.00751 0.00953 0.01704 2.12230 A17 2.09626 0.00327 0.00129 0.03137 0.03266 2.12892 A18 2.08166 -0.00552 -0.00880 -0.04089 -0.04969 2.03197 A19 2.10510 0.00221 0.00740 0.00926 0.01666 2.12177 A20 2.09630 0.00333 0.00131 0.03201 0.03333 2.12963 A21 2.08178 -0.00554 -0.00872 -0.04127 -0.04999 2.03179 A22 2.14351 0.00788 0.03395 0.00140 0.03533 2.17884 A23 2.07963 -0.00606 -0.01030 -0.03481 -0.04513 2.03450 A24 2.06003 -0.00183 -0.02366 0.03337 0.00969 2.06972 D1 1.19290 0.00014 -0.00244 0.00644 0.00405 1.19695 D2 -2.94960 -0.00042 0.00065 -0.00985 -0.00924 -2.95884 D3 -0.94472 0.00031 -0.00340 0.00834 0.00500 -0.93972 D4 -2.94947 -0.00035 0.00076 -0.00867 -0.00793 -2.95739 D5 -0.80878 -0.00092 0.00385 -0.02497 -0.02122 -0.83000 D6 1.19610 -0.00018 -0.00020 -0.00678 -0.00698 1.18912 D7 -0.94567 0.00025 -0.00408 0.00877 0.00473 -0.94095 D8 1.19501 -0.00032 -0.00100 -0.00752 -0.00857 1.18645 D9 -3.08329 0.00042 -0.00504 0.01067 0.00567 -3.07761 D10 2.63931 -0.00058 -0.00215 -0.03158 -0.03368 2.60563 D11 -0.50684 -0.00091 -0.00500 -0.04178 -0.04657 -0.55341 D12 0.49939 0.00013 -0.00473 -0.01490 -0.01941 0.47998 D13 -2.64676 -0.00020 -0.00757 -0.02509 -0.03231 -2.67907 D14 -1.50386 -0.00132 0.00049 -0.04400 -0.04401 -1.54787 D15 1.63317 -0.00166 -0.00236 -0.05419 -0.05690 1.57627 D16 2.38230 -0.00041 -0.00126 -0.02455 -0.02574 2.35656 D17 -0.76291 -0.00075 -0.00399 -0.03548 -0.03924 -0.80215 D18 0.24180 0.00030 -0.00421 -0.00681 -0.01082 0.23098 D19 -2.90341 -0.00004 -0.00694 -0.01773 -0.02432 -2.92773 D20 -1.76108 -0.00118 0.00122 -0.03694 -0.03621 -1.79729 D21 1.37690 -0.00152 -0.00151 -0.04787 -0.04971 1.32718 D22 3.13253 -0.00073 -0.00630 -0.02152 -0.02794 3.10460 D23 -0.00642 -0.00067 -0.00448 -0.02562 -0.03022 -0.03663 D24 -0.00547 -0.00039 -0.00360 -0.01055 -0.01404 -0.01951 D25 3.13876 -0.00033 -0.00177 -0.01466 -0.01632 3.12244 D26 3.13171 -0.00077 -0.00653 -0.02353 -0.03016 3.10155 D27 -0.00537 -0.00043 -0.00372 -0.01328 -0.01689 -0.02227 D28 -0.00818 -0.00076 -0.00535 -0.02760 -0.03306 -0.04124 D29 3.13792 -0.00042 -0.00255 -0.01735 -0.01979 3.11813 Item Value Threshold Converged? Maximum Force 0.044082 0.000450 NO RMS Force 0.010377 0.000300 NO Maximum Displacement 0.326346 0.001800 NO RMS Displacement 0.114387 0.001200 NO Predicted change in Energy=-8.953325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032574 1.416017 -0.170511 2 6 0 0.755377 0.629784 0.878762 3 6 0 0.403262 1.019652 2.286469 4 6 0 0.184550 0.179720 3.262553 5 6 0 0.303431 3.613422 -1.300549 6 6 0 0.347199 2.871577 -0.226401 7 1 0 0.126045 0.963909 -1.146073 8 1 0 0.571461 -0.432434 0.741962 9 1 0 0.346478 2.072872 2.489979 10 1 0 -0.030919 0.517906 4.257297 11 1 0 0.552050 4.656289 -1.273146 12 1 0 0.660474 3.322142 0.696971 13 1 0 0.018440 3.214470 -2.257938 14 1 0 0.210701 -0.885029 3.114264 15 1 0 -1.097463 1.319434 0.039642 16 1 0 1.822250 0.778299 0.709203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529706 0.000000 3 C 2.526620 1.502538 0.000000 4 C 3.655339 2.492161 1.306163 0.000000 5 C 2.493687 3.722331 4.427675 5.711948 0.000000 6 C 1.505326 2.532514 3.122064 4.409688 1.306157 7 H 1.086868 2.146545 3.444169 4.478210 2.659934 8 H 2.148077 1.086667 2.126580 2.622559 4.540115 9 H 2.766469 2.201300 1.074204 2.051126 4.091852 10 H 4.517974 3.470631 2.079525 1.072525 6.370531 11 H 3.472311 4.569988 5.090984 6.383360 1.072442 12 H 2.205936 2.700157 2.809648 4.084548 2.049978 13 H 2.755791 4.130685 5.061318 6.301835 1.075629 14 H 4.017928 2.754778 2.085697 1.075344 6.303589 15 H 1.089717 2.147733 2.718507 3.650981 3.003497 16 H 2.149640 1.090424 2.135308 3.091918 3.792603 6 7 8 9 10 6 C 0.000000 7 H 2.129296 0.000000 8 H 3.450291 2.390156 0.000000 9 H 2.831369 3.807790 3.063126 0.000000 10 H 5.078019 5.424017 3.691014 2.384064 0.000000 11 H 2.079143 3.719045 5.473219 4.569180 6.931944 12 H 1.074135 3.040344 3.755901 2.207747 4.584505 13 H 2.086337 2.512537 4.754486 4.894238 7.051395 14 H 5.028992 4.645020 2.441886 3.026111 1.825687 15 H 2.137048 1.740486 2.519445 2.942242 4.423638 16 H 2.726342 2.520637 1.741097 2.650468 4.011360 11 12 13 14 15 11 H 0.000000 12 H 2.381819 0.000000 13 H 1.825759 3.025771 0.000000 14 H 7.076163 4.872976 6.760429 0.000000 15 H 3.947011 2.744679 3.180451 4.003030 0.000000 16 H 4.536730 2.796607 4.241766 3.338872 3.043988 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 -0.646024 0.721868 -0.352156 2 6 0 0.672544 0.720037 0.423329 3 6 0 1.559586 -0.438264 0.064002 4 6 0 2.842416 -0.354237 -0.166973 5 6 0 -2.866911 -0.354154 0.006053 6 6 0 -1.562211 -0.407190 0.037506 7 1 0 -1.152188 1.669864 -0.189724 8 1 0 1.200136 1.650859 0.233426 9 1 0 1.088425 -1.402260 0.012694 10 1 0 3.431861 -1.222797 -0.387130 11 1 0 -3.469664 -1.203669 0.261289 12 1 0 -1.092345 -1.322078 0.347299 13 1 0 -3.394720 0.539977 -0.274884 14 1 0 3.364340 0.585737 -0.146755 15 1 0 -0.430137 0.671567 -1.419088 16 1 0 0.457888 0.704435 1.492303 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8968987 1.5505367 1.4408841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9456616446 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) = -231.687846875 A.U. after 11 cycles Convg = 0.9770D-08 -V/T = 2.0012 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 -0.007119723 -0.002596592 -0.008176232 2 6 0.007131881 -0.008701238 -0.000042095 3 6 0.002636608 0.008657568 -0.004442151 4 6 -0.003143772 -0.009783163 0.009200451 5 6 0.000395231 0.006508755 -0.012195865 6 6 0.000358935 -0.002146638 0.009434313 7 1 0.000277236 0.001371101 0.000347984 8 1 -0.000463883 0.000850814 0.001049694 9 1 0.001280091 0.001329810 -0.000052952 10 1 -0.001255343 -0.000491052 0.000682541 11 1 0.000968958 0.000589150 -0.000949187 12 1 -0.001156818 0.000231335 0.001597136 13 1 -0.000637135 0.000757826 0.000331246 14 1 0.000739149 0.000268397 0.000688903 15 1 0.002041240 0.001141432 0.001863654 16 1 -0.002052656 0.002012496 0.000662560 ------------------------------------------------------------------- Cartesian Forces: Max 0.012195865 RMS 0.004241442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014975115 RMS 0.003198734 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.99D-03 DEPred=-8.95D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 9.0121D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02109 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02180 0.05327 Eigenvalues --- 0.05348 0.06605 0.06617 0.10100 0.10135 Eigenvalues --- 0.13190 0.13223 0.15362 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16088 0.21944 0.21997 Eigenvalues --- 0.22103 0.22297 0.33702 0.33722 0.36607 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.37427 0.38885 0.46411 0.46474 Eigenvalues --- 0.46500 0.57704 RFO step: Lambda=-1.95655701D-03 EMin= 2.10912096D-02 Quartic linear search produced a step of -0.02941. Iteration 1 RMS(Cart)= 0.03499965 RMS(Int)= 0.00030208 Iteration 2 RMS(Cart)= 0.00042867 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89073 0.01083 -0.00301 0.03578 0.03277 2.92350 R2 2.84465 0.00579 -0.00255 0.02307 0.02052 2.86517 R3 2.05388 -0.00084 -0.00039 -0.00049 -0.00088 2.05300 R4 2.05927 -0.00174 -0.00028 -0.00289 -0.00317 2.05610 R5 2.83939 0.00563 -0.00249 0.02246 0.01997 2.85935 R6 2.05350 -0.00089 -0.00039 -0.00061 -0.00100 2.05250 R7 2.06060 -0.00184 -0.00027 -0.00312 -0.00339 2.05721 R8 2.46829 0.01495 0.00208 0.02219 0.02427 2.49256 R9 2.02995 0.00123 0.00064 0.00084 0.00148 2.03144 R10 2.02678 0.00073 -0.00008 0.00219 0.00211 2.02889 R11 2.03211 -0.00034 -0.00023 -0.00015 -0.00037 2.03173 R12 2.46828 0.01498 0.00207 0.02225 0.02432 2.49260 R13 2.02662 0.00077 -0.00008 0.00230 0.00222 2.02884 R14 2.03264 -0.00041 -0.00023 -0.00030 -0.00052 2.03212 R15 2.02982 0.00113 0.00065 0.00057 0.00121 2.03104 A1 1.97414 0.00321 0.00229 0.00465 0.00695 1.98109 A2 1.90362 -0.00048 -0.00053 0.00103 0.00052 1.90414 A3 1.90237 -0.00131 -0.00044 -0.00366 -0.00411 1.89826 A4 1.90930 -0.00192 -0.00064 -0.01059 -0.01122 1.89808 A5 1.91707 -0.00090 -0.00095 -0.00070 -0.00164 1.91543 A6 1.85339 0.00129 0.00012 0.00966 0.00979 1.86319 A7 1.96987 0.00304 0.00234 0.00356 0.00590 1.97577 A8 1.90592 -0.00058 -0.00054 -0.00002 -0.00055 1.90537 A9 1.90425 -0.00119 -0.00045 -0.00278 -0.00324 1.90101 A10 1.90913 -0.00178 -0.00063 -0.00990 -0.01051 1.89862 A11 1.91732 -0.00089 -0.00096 -0.00053 -0.00148 1.91584 A12 1.85371 0.00130 0.00009 0.01010 0.01022 1.86392 A13 2.18036 -0.00076 -0.00106 0.00135 0.00026 2.18062 A14 2.03117 -0.00023 0.00138 -0.00647 -0.00513 2.02605 A15 2.07152 0.00099 -0.00031 0.00533 0.00499 2.07651 A16 2.12230 0.00072 -0.00050 0.00611 0.00560 2.12791 A17 2.12892 0.00012 -0.00096 0.00362 0.00265 2.13157 A18 2.03197 -0.00084 0.00146 -0.00973 -0.00828 2.02369 A19 2.12177 0.00076 -0.00049 0.00633 0.00583 2.12760 A20 2.12963 0.00009 -0.00098 0.00352 0.00254 2.13216 A21 2.03179 -0.00085 0.00147 -0.00985 -0.00838 2.02341 A22 2.17884 -0.00056 -0.00104 0.00214 0.00107 2.17991 A23 2.03450 -0.00043 0.00133 -0.00730 -0.00600 2.02850 A24 2.06972 0.00099 -0.00028 0.00536 0.00505 2.07477 D1 1.19695 0.00082 -0.00012 0.02041 0.02029 1.21724 D2 -2.95884 0.00018 0.00027 0.01016 0.01043 -2.94842 D3 -0.93972 0.00075 -0.00015 0.02068 0.02053 -0.91919 D4 -2.95739 0.00019 0.00023 0.01074 0.01097 -2.94642 D5 -0.83000 -0.00045 0.00062 0.00048 0.00111 -0.82889 D6 1.18912 0.00012 0.00021 0.01100 0.01121 1.20033 D7 -0.94095 0.00074 -0.00014 0.02081 0.02067 -0.92028 D8 1.18645 0.00010 0.00025 0.01055 0.01080 1.19725 D9 -3.07761 0.00068 -0.00017 0.02107 0.02091 -3.05671 D10 2.60563 -0.00072 0.00099 -0.03698 -0.03599 2.56965 D11 -0.55341 -0.00037 0.00137 -0.02406 -0.02272 -0.57614 D12 0.47998 -0.00091 0.00057 -0.03383 -0.03325 0.44673 D13 -2.67907 -0.00056 0.00095 -0.02091 -0.01998 -2.69905 D14 -1.54787 -0.00084 0.00129 -0.03900 -0.03767 -1.58555 D15 1.57627 -0.00050 0.00167 -0.02608 -0.02441 1.55186 D16 2.35656 -0.00068 0.00076 -0.03249 -0.03172 2.32484 D17 -0.80215 -0.00028 0.00115 -0.01750 -0.01638 -0.81853 D18 0.23098 -0.00072 0.00032 -0.02780 -0.02746 0.20352 D19 -2.92773 -0.00032 0.00072 -0.01282 -0.01212 -2.93985 D20 -1.79729 -0.00075 0.00106 -0.03399 -0.03289 -1.83019 D21 1.32718 -0.00035 0.00146 -0.01901 -0.01755 1.30963 D22 3.10460 0.00113 0.00082 0.04404 0.04489 -3.13370 D23 -0.03663 0.00094 0.00089 0.03646 0.03738 0.00075 D24 -0.01951 0.00073 0.00041 0.02884 0.02923 0.00971 D25 3.12244 0.00055 0.00048 0.02127 0.02172 -3.13902 D26 3.10155 0.00101 0.00089 0.03911 0.04003 3.14157 D27 -0.02227 0.00067 0.00050 0.02607 0.02654 0.00427 D28 -0.04124 0.00090 0.00097 0.03408 0.03508 -0.00616 D29 3.11813 0.00055 0.00058 0.02103 0.02159 3.13972 Item Value Threshold Converged? Maximum Force 0.014975 0.000450 NO RMS Force 0.003199 0.000300 NO Maximum Displacement 0.121311 0.001800 NO RMS Displacement 0.034841 0.001200 NO Predicted change in Energy=-1.012334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044174 1.427318 -0.165476 2 6 0 0.765978 0.634565 0.887401 3 6 0 0.418648 1.008181 2.311922 4 6 0 0.182037 0.146939 3.282517 5 6 0 0.307998 3.624125 -1.338971 6 6 0 0.333945 2.893652 -0.240990 7 1 0 0.106372 0.977057 -1.142651 8 1 0 0.585467 -0.427685 0.750528 9 1 0 0.368256 2.060494 2.525694 10 1 0 -0.067747 0.466474 4.276606 11 1 0 0.586476 4.660994 -1.337341 12 1 0 0.639420 3.353448 0.681191 13 1 0 0.012764 3.217980 -2.289900 14 1 0 0.220965 -0.916023 3.125875 15 1 0 -1.103517 1.332202 0.063820 16 1 0 1.827875 0.798310 0.712260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547047 0.000000 3 C 2.554874 1.513105 0.000000 4 C 3.684996 2.513035 1.319005 0.000000 5 C 2.515368 3.755523 4.492709 5.784880 0.000000 6 C 1.516183 2.561912 3.174828 4.470191 1.319025 7 H 1.086402 2.161827 3.468798 4.502991 2.661985 8 H 2.162532 1.086136 2.127790 2.627531 4.567292 9 H 2.795248 2.208045 1.074989 2.066192 4.169438 10 H 4.544873 3.494289 2.095235 1.073642 6.453422 11 H 3.496806 4.603676 5.166075 6.471734 1.073616 12 H 2.212267 2.729628 2.865013 4.154250 2.064985 13 H 2.779009 4.163726 5.121008 6.364886 1.075352 14 H 4.049017 2.777071 2.098608 1.075147 6.368310 15 H 1.088040 2.158702 2.734217 3.662991 3.035311 16 H 2.161166 1.088629 2.142168 3.120783 3.808255 6 7 8 9 10 6 C 0.000000 7 H 2.130286 0.000000 8 H 3.475290 2.405610 0.000000 9 H 2.889614 3.833951 3.064218 0.000000 10 H 5.144047 5.446041 3.695867 2.407632 0.000000 11 H 2.095055 3.720188 5.500350 4.661894 7.038352 12 H 1.074777 3.042660 3.782153 2.268799 4.664945 13 H 2.099138 2.519262 4.781534 4.965491 7.120131 14 H 5.085486 4.670889 2.452267 3.039995 1.821766 15 H 2.144139 1.745145 2.534055 2.959282 4.423784 16 H 2.744260 2.536970 1.745882 2.648045 4.050686 11 12 13 14 15 11 H 0.000000 12 H 2.405608 0.000000 13 H 1.821759 3.039480 0.000000 14 H 7.152413 4.937607 6.816448 0.000000 15 H 3.987504 2.739419 3.215936 4.023052 0.000000 16 H 4.545576 2.818176 4.261736 3.368477 3.049356 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 -0.649109 0.711637 -0.362069 2 6 0 0.676600 0.710596 0.435333 3 6 0 1.586695 -0.443988 0.077355 4 6 0 2.877753 -0.339147 -0.171553 5 6 0 -2.904272 -0.338478 0.010186 6 6 0 -1.587542 -0.415144 0.023311 7 1 0 -1.157609 1.658767 -0.205091 8 1 0 1.204266 1.641919 0.251219 9 1 0 1.124214 -1.413244 0.029865 10 1 0 3.477419 -1.191840 -0.428501 11 1 0 -3.523783 -1.168353 0.293320 12 1 0 -1.124314 -1.337555 0.322851 13 1 0 -3.422631 0.558336 -0.278623 14 1 0 3.392171 0.604281 -0.136070 15 1 0 -0.418935 0.651449 -1.423780 16 1 0 0.448449 0.683381 1.499437 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9809487 1.5103673 1.4098494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2629256833 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) = -231.688725611 A.U. after 10 cycles Convg = 0.8834D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003337931 0.000149471 -0.003398225 2 6 0.003339437 -0.003367771 0.001108139 3 6 -0.001080317 -0.001308227 0.001900764 4 6 -0.000517766 0.001025949 -0.003068059 5 6 0.000891540 -0.002817183 0.001575518 6 6 0.000626563 0.001564188 -0.001974560 7 1 -0.000043273 0.000084107 0.001066434 8 1 -0.000106329 0.001029777 -0.000355383 9 1 0.000315158 0.000609741 0.000438348 10 1 0.000813921 0.000611449 -0.000242207 11 1 -0.000525330 -0.000104227 0.000829922 12 1 -0.000479742 0.000642895 0.000665709 13 1 0.000297654 -0.000575246 0.000490970 14 1 -0.000162102 0.000382804 -0.000695094 15 1 0.001217595 0.000606421 0.001482113 16 1 -0.001249079 0.001465852 0.000175611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398225 RMS 0.001420670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004360526 RMS 0.001032080 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -8.79D-04 DEPred=-1.01D-03 R= 8.68D-01 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.4270D+00 4.6284D-01 Trust test= 8.68D-01 RLast= 1.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01659 0.02150 0.02151 0.02153 0.02154 Eigenvalues --- 0.02155 0.02155 0.02158 0.02409 0.05315 Eigenvalues --- 0.05342 0.06379 0.06608 0.10136 0.10200 Eigenvalues --- 0.13238 0.13301 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16083 0.21970 0.21997 Eigenvalues --- 0.22215 0.22447 0.33720 0.33737 0.35608 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37259 0.41669 0.46411 0.46498 Eigenvalues --- 0.46633 0.67662 RFO step: Lambda=-4.26970729D-04 EMin= 1.65914466D-02 Quartic linear search produced a step of -0.09208. Iteration 1 RMS(Cart)= 0.02082346 RMS(Int)= 0.00020782 Iteration 2 RMS(Cart)= 0.00027684 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92350 -0.00002 -0.00302 0.01245 0.00943 2.93292 R2 2.86517 -0.00112 -0.00189 0.00592 0.00403 2.86920 R3 2.05300 -0.00100 0.00008 -0.00259 -0.00251 2.05050 R4 2.05610 -0.00093 0.00029 -0.00325 -0.00295 2.05314 R5 2.85935 -0.00110 -0.00184 0.00576 0.00392 2.86327 R6 2.05250 -0.00094 0.00009 -0.00249 -0.00240 2.05010 R7 2.05721 -0.00103 0.00031 -0.00357 -0.00326 2.05395 R8 2.49256 -0.00429 -0.00223 -0.00150 -0.00373 2.48883 R9 2.03144 0.00067 -0.00014 0.00201 0.00187 2.03331 R10 2.02889 -0.00023 -0.00019 0.00017 -0.00002 2.02887 R11 2.03173 -0.00028 0.00003 -0.00071 -0.00067 2.03106 R12 2.49260 -0.00436 -0.00224 -0.00161 -0.00385 2.48875 R13 2.02884 -0.00024 -0.00020 0.00020 -0.00001 2.02883 R14 2.03212 -0.00030 0.00005 -0.00080 -0.00075 2.03137 R15 2.03104 0.00071 -0.00011 0.00203 0.00192 2.03295 A1 1.98109 -0.00127 -0.00064 -0.00585 -0.00651 1.97458 A2 1.90414 -0.00027 -0.00005 -0.00323 -0.00328 1.90086 A3 1.89826 0.00017 0.00038 -0.00202 -0.00164 1.89662 A4 1.89808 0.00073 0.00103 0.00053 0.00154 1.89962 A5 1.91543 0.00031 0.00015 0.00063 0.00076 1.91619 A6 1.86319 0.00042 -0.00090 0.01099 0.01008 1.87327 A7 1.97577 -0.00131 -0.00054 -0.00641 -0.00697 1.96880 A8 1.90537 -0.00031 0.00005 -0.00401 -0.00396 1.90140 A9 1.90101 0.00016 0.00030 -0.00192 -0.00163 1.89938 A10 1.89862 0.00079 0.00097 0.00120 0.00213 1.90075 A11 1.91584 0.00035 0.00014 0.00101 0.00113 1.91696 A12 1.86392 0.00042 -0.00094 0.01117 0.01022 1.87415 A13 2.18062 -0.00183 -0.00002 -0.00710 -0.00712 2.17351 A14 2.02605 0.00114 0.00047 0.00267 0.00315 2.02920 A15 2.07651 0.00069 -0.00046 0.00443 0.00397 2.08048 A16 2.12791 -0.00049 -0.00052 -0.00068 -0.00122 2.12668 A17 2.13157 -0.00045 -0.00024 -0.00118 -0.00144 2.13013 A18 2.02369 0.00094 0.00076 0.00193 0.00267 2.02636 A19 2.12760 -0.00052 -0.00054 -0.00077 -0.00132 2.12628 A20 2.13216 -0.00043 -0.00023 -0.00109 -0.00133 2.13083 A21 2.02341 0.00095 0.00077 0.00191 0.00267 2.02607 A22 2.17991 -0.00181 -0.00010 -0.00675 -0.00684 2.17307 A23 2.02850 0.00108 0.00055 0.00209 0.00264 2.03114 A24 2.07477 0.00073 -0.00046 0.00466 0.00420 2.07897 D1 1.21724 0.00001 -0.00187 0.01244 0.01057 1.22780 D2 -2.94842 -0.00007 -0.00096 0.00683 0.00588 -2.94254 D3 -0.91919 0.00034 -0.00189 0.01688 0.01498 -0.90421 D4 -2.94642 -0.00009 -0.00101 0.00687 0.00586 -2.94056 D5 -0.82889 -0.00018 -0.00010 0.00126 0.00118 -0.82771 D6 1.20033 0.00023 -0.00103 0.01131 0.01028 1.21062 D7 -0.92028 0.00035 -0.00190 0.01708 0.01517 -0.90511 D8 1.19725 0.00026 -0.00099 0.01147 0.01048 1.20774 D9 -3.05671 0.00068 -0.00193 0.02153 0.01959 -3.03712 D10 2.56965 -0.00071 0.00331 -0.03922 -0.03591 2.53374 D11 -0.57614 -0.00079 0.00209 -0.03834 -0.03625 -0.61239 D12 0.44673 -0.00005 0.00306 -0.03158 -0.02852 0.41822 D13 -2.69905 -0.00013 0.00184 -0.03071 -0.02886 -2.72791 D14 -1.58555 -0.00114 0.00347 -0.04542 -0.04196 -1.62751 D15 1.55186 -0.00122 0.00225 -0.04455 -0.04230 1.50956 D16 2.32484 -0.00058 0.00292 -0.03191 -0.02899 2.29585 D17 -0.81853 -0.00063 0.00151 -0.02923 -0.02773 -0.84625 D18 0.20352 0.00012 0.00253 -0.02342 -0.02088 0.18264 D19 -2.93985 0.00007 0.00112 -0.02074 -0.01961 -2.95947 D20 -1.83019 -0.00102 0.00303 -0.03808 -0.03506 -1.86524 D21 1.30963 -0.00107 0.00162 -0.03540 -0.03379 1.27584 D22 -3.13370 -0.00066 -0.00413 -0.01359 -0.01772 3.13176 D23 0.00075 -0.00031 -0.00344 -0.00121 -0.00466 -0.00391 D24 0.00971 -0.00060 -0.00269 -0.01633 -0.01902 -0.00931 D25 -3.13902 -0.00025 -0.00200 -0.00396 -0.00596 3.13820 D26 3.14157 -0.00058 -0.00369 -0.01195 -0.01564 3.12594 D27 0.00427 -0.00050 -0.00244 -0.01284 -0.01528 -0.01101 D28 -0.00616 -0.00033 -0.00323 -0.00297 -0.00620 -0.01236 D29 3.13972 -0.00025 -0.00199 -0.00386 -0.00584 3.13388 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.067933 0.001800 NO RMS Displacement 0.020866 0.001200 NO Predicted change in Energy=-2.289043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055875 1.429580 -0.159248 2 6 0 0.774360 0.639193 0.887087 3 6 0 0.427942 1.011609 2.314345 4 6 0 0.175391 0.143596 3.272124 5 6 0 0.318629 3.612630 -1.342213 6 6 0 0.323547 2.897710 -0.236172 7 1 0 0.088175 0.978811 -1.135693 8 1 0 0.597654 -0.422107 0.747973 9 1 0 0.392356 2.063775 2.536633 10 1 0 -0.057304 0.455708 4.272684 11 1 0 0.581851 4.653472 -1.344762 12 1 0 0.608766 3.366740 0.689024 13 1 0 0.048713 3.191008 -2.293481 14 1 0 0.195193 -0.917173 3.100217 15 1 0 -1.109341 1.334420 0.088917 16 1 0 1.830706 0.819061 0.705048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552036 0.000000 3 C 2.554886 1.515179 0.000000 4 C 3.671724 2.508542 1.317030 0.000000 5 C 2.511048 3.744168 4.488616 5.774670 0.000000 6 C 1.518316 2.562389 3.173864 4.462649 1.316990 7 H 1.085075 2.162828 3.466884 4.487098 2.651935 8 H 2.163075 1.084867 2.130227 2.621005 4.552563 9 H 2.805510 2.212773 1.075980 2.067634 4.177299 10 H 4.537670 3.491075 2.092745 1.073630 6.452484 11 H 3.493654 4.597025 5.164874 6.466825 1.073613 12 H 2.216732 2.739737 2.867230 4.153176 2.066535 13 H 2.769209 4.141779 5.111327 6.346553 1.074956 14 H 4.024226 2.766885 2.095702 1.074791 6.345828 15 H 1.086477 2.160728 2.723964 3.633375 3.045894 16 H 2.163083 1.086903 2.143516 3.128290 3.779111 6 7 8 9 10 6 C 0.000000 7 H 2.132302 0.000000 8 H 3.473451 2.402152 0.000000 9 H 2.896312 3.841308 3.069375 0.000000 10 H 5.141809 5.435563 3.690951 2.408724 0.000000 11 H 2.092461 3.713564 5.490108 4.669867 7.041693 12 H 1.075791 3.050051 3.789322 2.271168 4.664802 13 H 2.096206 2.497168 4.754617 4.971794 7.113904 14 H 5.069644 4.642105 2.437236 3.040157 1.822975 15 H 2.145396 1.749335 2.536449 2.962831 4.402593 16 H 2.734631 2.539736 1.750074 2.640619 4.052732 11 12 13 14 15 11 H 0.000000 12 H 2.406801 0.000000 13 H 1.822938 3.039717 0.000000 14 H 7.137186 4.933234 6.781636 0.000000 15 H 3.991450 2.728066 3.234784 3.979875 0.000000 16 H 4.523723 2.825608 4.218153 3.380273 3.047801 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 -0.645448 0.706931 -0.372315 2 6 0 0.673113 0.705906 0.446351 3 6 0 1.586706 -0.448135 0.086764 4 6 0 2.871637 -0.329097 -0.176579 5 6 0 -2.899772 -0.328182 0.017462 6 6 0 -1.586130 -0.421752 0.010405 7 1 0 -1.153478 1.653488 -0.219595 8 1 0 1.198382 1.638443 0.269144 9 1 0 1.131522 -1.422430 0.050868 10 1 0 3.481509 -1.178951 -0.418417 11 1 0 -3.525185 -1.159596 0.282518 12 1 0 -1.126253 -1.353996 0.287461 13 1 0 -3.408848 0.581781 -0.243957 14 1 0 3.372111 0.621858 -0.156970 15 1 0 -0.399207 0.638465 -1.428303 16 1 0 0.428817 0.666916 1.504726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9728008 1.5143963 1.4151539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3629457912 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) = -231.689068821 A.U. after 10 cycles Convg = 0.8822D-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 0.000818878 0.000913743 -0.000409381 2 6 -0.000678886 0.000053244 0.000788356 3 6 -0.000133036 -0.000797809 -0.001139979 4 6 -0.000040934 0.000381316 -0.000468903 5 6 0.000502768 -0.000493499 0.000387926 6 6 -0.000025320 -0.001409370 -0.000437224 7 1 -0.000684701 0.000081093 0.000158273 8 1 0.000509332 0.000193769 -0.000017660 9 1 0.000871763 -0.000267264 0.000265338 10 1 -0.000204747 0.000259790 -0.000298611 11 1 0.000177084 -0.000211657 0.000287373 12 1 -0.001202172 0.000291671 -0.000013044 13 1 0.000066090 -0.000344356 0.000237810 14 1 -0.000011230 0.000158679 -0.000382470 15 1 0.000388253 0.000329044 0.001016889 16 1 -0.000353141 0.000861605 0.000025308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409370 RMS 0.000540122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002239363 RMS 0.000555437 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.43D-04 DEPred=-2.29D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7728D-01 Trust test= 1.50D+00 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.02150 0.02152 0.02153 0.02154 Eigenvalues --- 0.02155 0.02158 0.02202 0.02727 0.05373 Eigenvalues --- 0.05405 0.06634 0.06888 0.10068 0.10337 Eigenvalues --- 0.13194 0.13249 0.15728 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.21993 0.21997 Eigenvalues --- 0.22103 0.24055 0.33722 0.34084 0.37142 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.38241 0.44744 0.46411 0.46498 Eigenvalues --- 0.47609 0.65453 RFO step: Lambda=-5.30623217D-04 EMin= 4.99336081D-03 Quartic linear search produced a step of 1.10113. Iteration 1 RMS(Cart)= 0.06310693 RMS(Int)= 0.00161879 Iteration 2 RMS(Cart)= 0.00248037 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93292 -0.00128 0.01038 0.00957 0.01995 2.95287 R2 2.86920 -0.00224 0.00444 0.00012 0.00456 2.87376 R3 2.05050 -0.00027 -0.00276 -0.00148 -0.00424 2.04625 R4 2.05314 -0.00017 -0.00325 -0.00168 -0.00494 2.04821 R5 2.86327 -0.00208 0.00432 0.00057 0.00488 2.86816 R6 2.05010 -0.00027 -0.00264 -0.00154 -0.00418 2.04592 R7 2.05395 -0.00020 -0.00359 -0.00194 -0.00553 2.04842 R8 2.48883 -0.00131 -0.00411 -0.00061 -0.00472 2.48411 R9 2.03331 -0.00024 0.00206 -0.00160 0.00046 2.03377 R10 2.02887 -0.00016 -0.00003 -0.00011 -0.00014 2.02873 R11 2.03106 -0.00010 -0.00074 -0.00054 -0.00128 2.02978 R12 2.48875 -0.00134 -0.00424 -0.00070 -0.00494 2.48381 R13 2.02883 -0.00016 -0.00001 -0.00010 -0.00011 2.02873 R14 2.03137 -0.00009 -0.00082 -0.00057 -0.00139 2.02998 R15 2.03295 -0.00020 0.00211 -0.00149 0.00062 2.03357 A1 1.97458 -0.00025 -0.00717 -0.00347 -0.01071 1.96387 A2 1.90086 -0.00003 -0.00361 0.00011 -0.00352 1.89734 A3 1.89662 0.00002 -0.00181 -0.00224 -0.00409 1.89253 A4 1.89962 0.00018 0.00170 0.00008 0.00170 1.90132 A5 1.91619 -0.00001 0.00084 -0.00143 -0.00069 1.91550 A6 1.87327 0.00011 0.01110 0.00758 0.01868 1.89195 A7 1.96880 -0.00019 -0.00767 -0.00323 -0.01098 1.95782 A8 1.90140 -0.00003 -0.00437 -0.00035 -0.00473 1.89667 A9 1.89938 -0.00003 -0.00179 -0.00243 -0.00426 1.89513 A10 1.90075 0.00013 0.00235 -0.00035 0.00189 1.90265 A11 1.91696 0.00003 0.00124 -0.00042 0.00073 1.91769 A12 1.87415 0.00011 0.01126 0.00734 0.01859 1.89273 A13 2.17351 -0.00034 -0.00784 -0.00210 -0.00994 2.16357 A14 2.02920 0.00027 0.00347 0.00034 0.00380 2.03300 A15 2.08048 0.00007 0.00437 0.00177 0.00613 2.08662 A16 2.12668 -0.00016 -0.00135 0.00027 -0.00115 2.12554 A17 2.13013 -0.00031 -0.00159 -0.00267 -0.00433 2.12580 A18 2.02636 0.00048 0.00294 0.00256 0.00543 2.03179 A19 2.12628 -0.00016 -0.00146 0.00027 -0.00123 2.12505 A20 2.13083 -0.00032 -0.00147 -0.00284 -0.00435 2.12648 A21 2.02607 0.00049 0.00294 0.00263 0.00553 2.03160 A22 2.17307 -0.00039 -0.00754 -0.00239 -0.00992 2.16315 A23 2.03114 0.00028 0.00291 0.00010 0.00301 2.03415 A24 2.07897 0.00011 0.00463 0.00228 0.00691 2.08587 D1 1.22780 0.00002 0.01164 0.01520 0.02683 1.25463 D2 -2.94254 0.00004 0.00647 0.01240 0.01890 -2.92363 D3 -0.90421 0.00014 0.01650 0.01962 0.03609 -0.86812 D4 -2.94056 0.00006 0.00646 0.01310 0.01957 -2.92099 D5 -0.82771 0.00008 0.00129 0.01030 0.01165 -0.81607 D6 1.21062 0.00017 0.01132 0.01751 0.02883 1.23945 D7 -0.90511 0.00018 0.01670 0.02095 0.03763 -0.86748 D8 1.20774 0.00020 0.01154 0.01815 0.02970 1.23744 D9 -3.03712 0.00030 0.02157 0.02537 0.04689 -2.99023 D10 2.53374 -0.00063 -0.03954 -0.07434 -0.11389 2.41985 D11 -0.61239 -0.00068 -0.03992 -0.07512 -0.11505 -0.72743 D12 0.41822 -0.00056 -0.03140 -0.07226 -0.10365 0.31457 D13 -2.72791 -0.00060 -0.03178 -0.07304 -0.10480 -2.83271 D14 -1.62751 -0.00079 -0.04620 -0.08063 -0.12684 -1.75434 D15 1.50956 -0.00083 -0.04658 -0.08141 -0.12799 1.38156 D16 2.29585 -0.00045 -0.03193 -0.05577 -0.08770 2.20815 D17 -0.84625 -0.00047 -0.03053 -0.05335 -0.08389 -0.93014 D18 0.18264 -0.00038 -0.02299 -0.05298 -0.07595 0.10669 D19 -2.95947 -0.00040 -0.02160 -0.05055 -0.07213 -3.03160 D20 -1.86524 -0.00061 -0.03860 -0.06139 -0.10001 -1.96525 D21 1.27584 -0.00062 -0.03721 -0.05897 -0.09619 1.17965 D22 3.13176 0.00023 -0.01952 0.03348 0.01397 -3.13745 D23 -0.00391 -0.00010 -0.00513 0.00083 -0.00430 -0.00821 D24 -0.00931 0.00025 -0.02095 0.03099 0.01004 0.00073 D25 3.13820 -0.00008 -0.00656 -0.00166 -0.00823 3.12998 D26 3.12594 0.00013 -0.01722 0.02245 0.00523 3.13117 D27 -0.01101 0.00017 -0.01683 0.02326 0.00643 -0.00458 D28 -0.01236 -0.00012 -0.00682 -0.00173 -0.00856 -0.02092 D29 3.13388 -0.00007 -0.00643 -0.00093 -0.00736 3.12652 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.218369 0.001800 NO RMS Displacement 0.063078 0.001200 NO Predicted change in Energy=-4.233236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090728 1.437196 -0.137433 2 6 0 0.797286 0.656389 0.884070 3 6 0 0.467441 1.015281 2.321430 4 6 0 0.169436 0.132660 3.248884 5 6 0 0.343372 3.584403 -1.351181 6 6 0 0.279715 2.909508 -0.225101 7 1 0 0.026392 0.986540 -1.115040 8 1 0 0.639246 -0.404985 0.740364 9 1 0 0.482352 2.062254 2.570187 10 1 0 -0.062176 0.426150 4.255235 11 1 0 0.599823 4.626680 -1.371520 12 1 0 0.493210 3.407933 0.704430 13 1 0 0.151065 3.121172 -2.301119 14 1 0 0.133665 -0.919922 3.037911 15 1 0 -1.127275 1.337601 0.163256 16 1 0 1.837937 0.879171 0.678110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562592 0.000000 3 C 2.556476 1.517764 0.000000 4 C 3.638219 2.502166 1.314533 0.000000 5 C 2.504421 3.711556 4.483732 5.753727 0.000000 6 C 1.520729 2.564115 3.179333 4.448777 1.314378 7 H 1.082831 2.167883 3.464777 4.448977 2.627762 8 H 2.167261 1.082656 2.132239 2.608151 4.514124 9 H 2.837309 2.217799 1.076222 2.069270 4.208727 10 H 4.507611 3.486609 2.089778 1.073556 6.447552 11 H 3.488931 4.570545 5.166973 6.459843 1.073556 12 H 2.221153 2.774117 2.887929 4.160106 2.068605 13 H 2.752414 4.078993 5.089483 6.303497 1.074220 14 H 3.960955 2.750306 2.090398 1.074113 6.292618 15 H 1.083865 2.165077 2.702726 3.557308 3.082927 16 H 2.167083 1.083976 2.144128 3.154370 3.697300 6 7 8 9 10 6 C 0.000000 7 H 2.134003 0.000000 8 H 3.470915 2.398845 0.000000 9 H 2.927890 3.866001 3.075734 0.000000 10 H 5.133943 5.400160 3.679279 2.410961 0.000000 11 H 2.089360 3.693945 5.457038 4.703949 7.052876 12 H 1.076121 3.064561 3.815882 2.300439 4.669871 13 H 2.090742 2.445196 4.682171 4.996067 7.091854 14 H 5.033201 4.570898 2.408214 3.038704 1.825415 15 H 2.145072 1.757337 2.547598 2.984852 4.325444 16 H 2.714059 2.551198 1.757780 2.610987 4.075718 11 12 13 14 15 11 H 0.000000 12 H 2.409622 0.000000 13 H 1.825402 3.038523 0.000000 14 H 7.101069 4.929983 6.695968 0.000000 15 H 4.019508 2.684234 3.299761 3.866526 0.000000 16 H 4.447217 2.864196 4.092422 3.421979 3.044292 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 -0.633570 0.690792 -0.402872 2 6 0 0.659888 0.691342 0.473862 3 6 0 1.590384 -0.455190 0.122795 4 6 0 2.859394 -0.303307 -0.184682 5 6 0 -2.889949 -0.301610 0.039868 6 6 0 -1.584892 -0.437751 -0.036820 7 1 0 -1.143290 1.636939 -0.270526 8 1 0 1.181248 1.627941 0.321840 9 1 0 1.160393 -1.441752 0.130303 10 1 0 3.485503 -1.139778 -0.431311 11 1 0 -3.530106 -1.125522 0.292634 12 1 0 -1.139393 -1.396957 0.161901 13 1 0 -3.372719 0.641479 -0.137517 14 1 0 3.322775 0.665281 -0.213549 15 1 0 -0.342490 0.601551 -1.443098 16 1 0 0.370563 0.625157 1.516414 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9427463 1.5215292 1.4276391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5404536478 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) = -231.689628145 A.U. after 11 cycles Convg = 0.2988D-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 0.006806736 0.002415118 0.004828280 2 6 -0.006118411 0.005599710 0.000512919 3 6 0.001573809 -0.000507432 -0.005224549 4 6 -0.002160236 -0.000237330 0.001918273 5 6 0.002133729 0.001790077 -0.001287559 6 6 -0.001627443 -0.005655105 0.001292579 7 1 -0.001653192 -0.000232215 -0.001060794 8 1 0.001421363 -0.001108387 0.000041540 9 1 0.000944990 -0.000601730 0.000014854 10 1 0.000182348 -0.000310828 0.000071554 11 1 -0.000107033 -0.000038761 -0.000296109 12 1 -0.001468562 -0.000021198 -0.000338265 13 1 -0.000479568 0.000232597 -0.000356597 14 1 0.000453295 -0.000399999 0.000360769 15 1 -0.001128553 -0.000573975 0.000146042 16 1 0.001226728 -0.000350539 -0.000622936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806736 RMS 0.002255324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004362067 RMS 0.001114369 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.59D-04 DEPred=-4.23D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.4270D+00 1.1070D+00 Trust test= 1.32D+00 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.02151 0.02152 0.02154 0.02155 Eigenvalues --- 0.02158 0.02193 0.02300 0.02953 0.05469 Eigenvalues --- 0.05502 0.06679 0.07562 0.09942 0.10329 Eigenvalues --- 0.13113 0.13175 0.15752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16124 0.22002 0.22026 Eigenvalues --- 0.22302 0.25552 0.33722 0.34089 0.37132 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37243 0.39165 0.46046 0.46411 0.46497 Eigenvalues --- 0.58645 0.74655 RFO step: Lambda=-6.10348545D-04 EMin= 1.99564990D-03 Quartic linear search produced a step of 0.61300. Iteration 1 RMS(Cart)= 0.08238288 RMS(Int)= 0.00306316 Iteration 2 RMS(Cart)= 0.00444960 RMS(Int)= 0.00008129 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00008105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95287 -0.00436 0.01223 0.00652 0.01875 2.97162 R2 2.87376 -0.00390 0.00280 -0.00193 0.00087 2.87463 R3 2.04625 0.00088 -0.00260 -0.00042 -0.00302 2.04324 R4 2.04821 0.00117 -0.00303 -0.00009 -0.00312 2.04509 R5 2.86816 -0.00341 0.00299 -0.00077 0.00222 2.87038 R6 2.04592 0.00087 -0.00256 -0.00030 -0.00286 2.04306 R7 2.04842 0.00122 -0.00339 -0.00034 -0.00374 2.04468 R8 2.48411 0.00264 -0.00289 0.00622 0.00333 2.48744 R9 2.03377 -0.00057 0.00028 0.00051 0.00079 2.03455 R10 2.02873 -0.00006 -0.00009 0.00009 0.00001 2.02874 R11 2.02978 0.00031 -0.00079 -0.00001 -0.00080 2.02898 R12 2.48381 0.00276 -0.00303 0.00639 0.00337 2.48718 R13 2.02873 -0.00006 -0.00007 0.00013 0.00006 2.02879 R14 2.02998 0.00030 -0.00085 -0.00015 -0.00100 2.02898 R15 2.03357 -0.00059 0.00038 0.00043 0.00081 2.03439 A1 1.96387 0.00052 -0.00657 -0.00180 -0.00843 1.95544 A2 1.89734 0.00028 -0.00216 0.00023 -0.00194 1.89540 A3 1.89253 -0.00001 -0.00251 -0.00193 -0.00448 1.88805 A4 1.90132 -0.00020 0.00104 0.00020 0.00118 1.90250 A5 1.91550 -0.00006 -0.00042 0.00087 0.00035 1.91585 A6 1.89195 -0.00057 0.01145 0.00260 0.01405 1.90600 A7 1.95782 0.00056 -0.00673 -0.00229 -0.00909 1.94873 A8 1.89667 0.00035 -0.00290 -0.00006 -0.00298 1.89369 A9 1.89513 -0.00008 -0.00261 -0.00227 -0.00490 1.89023 A10 1.90265 -0.00026 0.00116 0.00048 0.00156 1.90421 A11 1.91769 0.00000 0.00045 0.00205 0.00239 1.92008 A12 1.89273 -0.00060 0.01139 0.00222 0.01360 1.90633 A13 2.16357 0.00179 -0.00609 0.00153 -0.00456 2.15901 A14 2.03300 -0.00099 0.00233 -0.00211 0.00021 2.03321 A15 2.08662 -0.00080 0.00376 0.00059 0.00435 2.09096 A16 2.12554 0.00019 -0.00070 0.00098 -0.00005 2.12549 A17 2.12580 0.00022 -0.00265 -0.00018 -0.00316 2.12264 A18 2.03179 -0.00040 0.00333 -0.00022 0.00279 2.03457 A19 2.12505 0.00022 -0.00075 0.00106 0.00014 2.12519 A20 2.12648 0.00018 -0.00266 -0.00043 -0.00326 2.12323 A21 2.03160 -0.00040 0.00339 -0.00028 0.00295 2.03455 A22 2.16315 0.00178 -0.00608 0.00196 -0.00413 2.15902 A23 2.03415 -0.00099 0.00185 -0.00303 -0.00118 2.03297 A24 2.08587 -0.00078 0.00423 0.00106 0.00529 2.09117 D1 1.25463 -0.00001 0.01645 0.01468 0.03114 1.28577 D2 -2.92363 0.00025 0.01159 0.01379 0.02541 -2.89822 D3 -0.86812 -0.00031 0.02212 0.01514 0.03724 -0.83088 D4 -2.92099 0.00027 0.01200 0.01393 0.02596 -2.89503 D5 -0.81607 0.00053 0.00714 0.01305 0.02023 -0.79584 D6 1.23945 -0.00003 0.01767 0.01439 0.03206 1.27150 D7 -0.86748 -0.00027 0.02307 0.01608 0.03913 -0.82835 D8 1.23744 0.00000 0.01821 0.01520 0.03340 1.27084 D9 -2.99023 -0.00057 0.02874 0.01654 0.04523 -2.94501 D10 2.41985 -0.00056 -0.06981 -0.09080 -0.16063 2.25922 D11 -0.72743 -0.00061 -0.07052 -0.09232 -0.16285 -0.89028 D12 0.31457 -0.00112 -0.06354 -0.09007 -0.15360 0.16097 D13 -2.83271 -0.00116 -0.06424 -0.09160 -0.15583 -2.98854 D14 -1.75434 -0.00027 -0.07775 -0.09385 -0.17161 -1.92595 D15 1.38156 -0.00032 -0.07846 -0.09537 -0.17383 1.20773 D16 2.20815 -0.00025 -0.05376 -0.06361 -0.11737 2.09078 D17 -0.93014 -0.00034 -0.05142 -0.06512 -0.11654 -1.04668 D18 0.10669 -0.00087 -0.04656 -0.06240 -0.10893 -0.00224 D19 -3.03160 -0.00095 -0.04422 -0.06391 -0.10810 -3.13970 D20 -1.96525 0.00002 -0.06131 -0.06660 -0.12792 -2.09318 D21 1.17965 -0.00007 -0.05897 -0.06810 -0.12709 1.05255 D22 -3.13745 -0.00023 0.00856 -0.03227 -0.02370 3.12203 D23 -0.00821 0.00044 -0.00264 0.02574 0.02310 0.01489 D24 0.00073 -0.00014 0.00616 -0.03073 -0.02457 -0.02383 D25 3.12998 0.00053 -0.00504 0.02729 0.02224 -3.13097 D26 3.13117 -0.00008 0.00321 -0.02105 -0.01784 3.11332 D27 -0.00458 -0.00004 0.00394 -0.01947 -0.01553 -0.02011 D28 -0.02092 0.00040 -0.00525 0.02086 0.01561 -0.00531 D29 3.12652 0.00045 -0.00451 0.02244 0.01793 -3.13874 Item Value Threshold Converged? Maximum Force 0.004362 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.331548 0.001800 NO RMS Displacement 0.082308 0.001200 NO Predicted change in Energy=-4.674998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134039 1.444342 -0.111388 2 6 0 0.819993 0.678353 0.876481 3 6 0 0.514634 1.016194 2.325548 4 6 0 0.148370 0.124499 3.221852 5 6 0 0.392642 3.550689 -1.358021 6 6 0 0.218398 2.920453 -0.215778 7 1 0 -0.051586 0.992569 -1.090250 8 1 0 0.688610 -0.384118 0.725622 9 1 0 0.607335 2.051187 2.607238 10 1 0 -0.042993 0.394889 4.243030 11 1 0 0.615901 4.600116 -1.396160 12 1 0 0.317762 3.457045 0.712208 13 1 0 0.298127 3.045211 -2.300553 14 1 0 0.056047 -0.916398 2.975230 15 1 0 -1.149357 1.334864 0.246849 16 1 0 1.840918 0.948137 0.640576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572515 0.000000 3 C 2.557879 1.518939 0.000000 4 C 3.596141 2.501719 1.316294 0.000000 5 C 2.503635 3.664143 4.472944 5.724831 0.000000 6 C 1.521188 2.565533 3.189403 4.431654 1.316160 7 H 1.081235 2.174031 3.462490 4.403153 2.610176 8 H 2.172695 1.081141 2.133285 2.604173 4.462273 9 H 2.882503 2.219328 1.076640 2.073770 4.244747 10 H 4.480022 3.486939 2.091340 1.073561 6.443650 11 H 3.488833 4.537265 5.167771 6.447927 1.073590 12 H 2.221128 2.828489 2.932470 4.175269 2.073698 13 H 2.746269 3.995986 5.056144 6.248995 1.073689 14 H 3.890558 2.744375 2.089809 1.073691 6.232594 15 H 1.082215 2.169281 2.681679 3.464061 3.140582 16 H 2.170743 1.081999 2.145412 3.194696 3.586806 6 7 8 9 10 6 C 0.000000 7 H 2.134087 0.000000 8 H 3.468072 2.395944 0.000000 9 H 2.979315 3.902085 3.078603 0.000000 10 H 5.131059 5.366672 3.676174 2.417036 0.000000 11 H 2.091071 3.681510 5.417549 4.745978 7.065305 12 H 1.076551 3.075535 3.859047 2.377274 4.687606 13 H 2.090026 2.408417 4.590263 5.016982 7.068171 14 H 4.993026 4.492646 2.396705 3.040706 1.826635 15 H 2.144497 1.763548 2.561688 3.028287 4.251711 16 H 2.693686 2.565015 1.763505 2.570255 4.102789 11 12 13 14 15 11 H 0.000000 12 H 2.416757 0.000000 13 H 1.826646 3.040842 0.000000 14 H 7.060766 4.931204 6.602033 0.000000 15 H 4.059247 2.621575 3.392603 3.737010 0.000000 16 H 4.357283 2.935942 3.927870 3.480354 3.040777 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 -0.616732 0.671773 -0.443546 2 6 0 0.639200 0.675508 0.502722 3 6 0 1.593594 -0.458896 0.171914 4 6 0 2.843330 -0.277186 -0.199260 5 6 0 -2.874613 -0.274022 0.081463 6 6 0 -1.583841 -0.452264 -0.104055 7 1 0 -1.128062 1.618998 -0.341687 8 1 0 1.155310 1.618071 0.384097 9 1 0 1.198378 -1.457315 0.250131 10 1 0 3.496667 -1.102864 -0.408879 11 1 0 -3.533486 -1.094324 0.294971 12 1 0 -1.162953 -1.439905 -0.024179 13 1 0 -3.325778 0.697377 0.006354 14 1 0 3.270143 0.704909 -0.277578 15 1 0 -0.270939 0.561708 -1.463105 16 1 0 0.295090 0.583864 1.524443 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7867903 1.5303202 1.4441685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5982958038 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) = -231.690114006 A.U. after 12 cycles Convg = 0.7922D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011315461 0.003358847 0.007656022 2 6 -0.010755000 0.008940591 0.000452673 3 6 0.001340041 -0.002301931 -0.004874220 4 6 0.002317477 0.001523932 0.001398313 5 6 -0.000703626 0.001628081 0.001510780 6 6 -0.002067232 -0.005994673 -0.000640809 7 1 -0.002162453 -0.000682778 -0.001776208 8 1 0.001874717 -0.001925079 -0.000176483 9 1 0.000590935 -0.000922574 -0.000106150 10 1 -0.001529905 -0.000216541 -0.000321763 11 1 0.001173314 -0.000366925 -0.000420306 12 1 -0.001128863 -0.000209441 -0.000749194 13 1 0.000289421 0.000174516 -0.000774408 14 1 -0.000697813 -0.000599265 0.000308813 15 1 -0.002046410 -0.001189813 -0.000605181 16 1 0.002189935 -0.001216948 -0.000881878 ------------------------------------------------------------------- Cartesian Forces: Max 0.011315461 RMS 0.003284411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007070724 RMS 0.001509285 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.86D-04 DEPred=-4.67D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 1.8617D+00 1.5225D+00 Trust test= 1.04D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.02152 0.02154 0.02155 0.02158 Eigenvalues --- 0.02173 0.02205 0.02409 0.04029 0.05547 Eigenvalues --- 0.05600 0.06716 0.07603 0.09843 0.10290 Eigenvalues --- 0.13049 0.13118 0.15764 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16123 0.22003 0.22068 Eigenvalues --- 0.22322 0.25530 0.33722 0.34069 0.37146 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37243 0.39211 0.46097 0.46411 0.46497 Eigenvalues --- 0.58394 0.66625 RFO step: Lambda=-6.37622859D-04 EMin= 1.51426182D-03 Quartic linear search produced a step of 0.18516. Iteration 1 RMS(Cart)= 0.06495558 RMS(Int)= 0.00192645 Iteration 2 RMS(Cart)= 0.00345574 RMS(Int)= 0.00005788 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00005783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97162 -0.00707 0.00347 -0.00181 0.00166 2.97328 R2 2.87463 -0.00512 0.00016 -0.00676 -0.00660 2.86802 R3 2.04324 0.00173 -0.00056 0.00110 0.00055 2.04378 R4 2.04509 0.00184 -0.00058 0.00101 0.00043 2.04552 R5 2.87038 -0.00440 0.00041 -0.00500 -0.00459 2.86579 R6 2.04306 0.00169 -0.00053 0.00118 0.00065 2.04371 R7 2.04468 0.00196 -0.00069 0.00086 0.00017 2.04485 R8 2.48744 0.00044 0.00062 -0.00028 0.00034 2.48778 R9 2.03455 -0.00086 0.00015 0.00077 0.00092 2.03547 R10 2.02874 -0.00009 0.00000 -0.00020 -0.00020 2.02854 R11 2.02898 0.00057 -0.00015 0.00048 0.00034 2.02932 R12 2.48718 0.00051 0.00062 -0.00022 0.00041 2.48759 R13 2.02879 -0.00010 0.00001 -0.00020 -0.00019 2.02861 R14 2.02898 0.00057 -0.00019 0.00034 0.00016 2.02913 R15 2.03439 -0.00085 0.00015 0.00082 0.00097 2.03536 A1 1.95544 0.00048 -0.00156 -0.00189 -0.00346 1.95198 A2 1.89540 0.00048 -0.00036 0.00125 0.00090 1.89630 A3 1.88805 0.00022 -0.00083 -0.00063 -0.00147 1.88658 A4 1.90250 -0.00001 0.00022 0.00378 0.00399 1.90649 A5 1.91585 -0.00009 0.00006 0.00052 0.00057 1.91642 A6 1.90600 -0.00111 0.00260 -0.00314 -0.00054 1.90545 A7 1.94873 0.00098 -0.00168 -0.00017 -0.00186 1.94687 A8 1.89369 0.00045 -0.00055 0.00086 0.00031 1.89400 A9 1.89023 0.00010 -0.00091 -0.00105 -0.00196 1.88826 A10 1.90421 -0.00020 0.00029 0.00393 0.00421 1.90842 A11 1.92008 -0.00031 0.00044 -0.00036 0.00007 1.92015 A12 1.90633 -0.00106 0.00252 -0.00333 -0.00082 1.90551 A13 2.15901 0.00265 -0.00084 0.00280 0.00195 2.16095 A14 2.03321 -0.00137 0.00004 -0.00183 -0.00180 2.03141 A15 2.09096 -0.00128 0.00080 -0.00101 -0.00021 2.09075 A16 2.12549 0.00025 -0.00001 0.00034 0.00009 2.12558 A17 2.12264 0.00051 -0.00059 0.00103 0.00020 2.12284 A18 2.03457 -0.00071 0.00052 -0.00009 0.00018 2.03476 A19 2.12519 0.00025 0.00003 0.00009 -0.00001 2.12519 A20 2.12323 0.00048 -0.00060 0.00074 0.00001 2.12324 A21 2.03455 -0.00070 0.00055 -0.00022 0.00020 2.03476 A22 2.15902 0.00272 -0.00076 0.00376 0.00298 2.16200 A23 2.03297 -0.00139 -0.00022 -0.00289 -0.00312 2.02986 A24 2.09117 -0.00133 0.00098 -0.00081 0.00016 2.09133 D1 1.28577 -0.00045 0.00577 0.00157 0.00734 1.29311 D2 -2.89822 0.00021 0.00471 0.00690 0.01161 -2.88661 D3 -0.83088 -0.00075 0.00689 0.00282 0.00971 -0.82117 D4 -2.89503 0.00016 0.00481 0.00593 0.01074 -2.88429 D5 -0.79584 0.00082 0.00375 0.01127 0.01502 -0.78082 D6 1.27150 -0.00014 0.00594 0.00718 0.01312 1.28462 D7 -0.82835 -0.00078 0.00724 0.00253 0.00977 -0.81858 D8 1.27084 -0.00012 0.00618 0.00786 0.01405 1.28488 D9 -2.94501 -0.00108 0.00837 0.00378 0.01214 -2.93286 D10 2.25922 -0.00050 -0.02974 -0.09298 -0.12272 2.13650 D11 -0.89028 -0.00030 -0.03015 -0.08356 -0.11372 -1.00400 D12 0.16097 -0.00140 -0.02844 -0.09587 -0.12431 0.03666 D13 -2.98854 -0.00120 -0.02885 -0.08646 -0.11531 -3.10385 D14 -1.92595 0.00002 -0.03177 -0.09466 -0.12643 -2.05238 D15 1.20773 0.00022 -0.03219 -0.08524 -0.11743 1.09030 D16 2.09078 -0.00016 -0.02173 -0.06344 -0.08517 2.00561 D17 -1.04668 -0.00001 -0.02158 -0.05450 -0.07608 -1.12275 D18 -0.00224 -0.00120 -0.02017 -0.06698 -0.08715 -0.08939 D19 -3.13970 -0.00106 -0.02002 -0.05804 -0.07806 3.06543 D20 -2.09318 0.00041 -0.02369 -0.06511 -0.08880 -2.18197 D21 1.05255 0.00055 -0.02353 -0.05617 -0.07971 0.97285 D22 3.12203 0.00138 -0.00439 0.03085 0.02646 -3.13469 D23 0.01489 -0.00037 0.00428 -0.01547 -0.01119 0.00370 D24 -0.02383 0.00123 -0.00455 0.02163 0.01708 -0.00676 D25 -3.13097 -0.00052 0.00412 -0.02469 -0.02058 3.13164 D26 3.11332 0.00115 -0.00330 0.02673 0.02343 3.13675 D27 -0.02011 0.00095 -0.00287 0.01702 0.01414 -0.00596 D28 -0.00531 -0.00010 0.00289 -0.00567 -0.00278 -0.00809 D29 -3.13874 -0.00030 0.00332 -0.01538 -0.01206 3.13238 Item Value Threshold Converged? Maximum Force 0.007071 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.276421 0.001800 NO RMS Displacement 0.065128 0.001200 NO Predicted change in Energy=-3.688435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165837 1.440641 -0.094125 2 6 0 0.834362 0.692362 0.862561 3 6 0 0.561720 1.018071 2.318370 4 6 0 0.151408 0.133295 3.202631 5 6 0 0.418333 3.529242 -1.343039 6 6 0 0.158883 2.918970 -0.205894 7 1 0 -0.109999 0.988449 -1.074991 8 1 0 0.726443 -0.372482 0.707419 9 1 0 0.709259 2.042846 2.615467 10 1 0 -0.037772 0.401206 4.224758 11 1 0 0.639854 4.578854 -1.383383 12 1 0 0.171486 3.475859 0.715944 13 1 0 0.421978 3.001101 -2.277939 14 1 0 -0.013931 -0.893874 2.936580 15 1 0 -1.166151 1.313648 0.299484 16 1 0 1.840725 0.989843 0.598638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573394 0.000000 3 C 2.555002 1.516509 0.000000 4 C 3.560674 2.500981 1.316474 0.000000 5 C 2.502657 3.617408 4.442122 5.680389 0.000000 6 C 1.517693 2.560401 3.185530 4.402055 1.316376 7 H 1.081523 2.175682 3.459332 4.370088 2.608949 8 H 2.173949 1.081484 2.134463 2.610087 4.418457 9 H 2.910383 2.216334 1.077125 2.074210 4.238370 10 H 4.444050 3.485650 2.091466 1.073457 6.402578 11 H 3.487077 4.492986 5.136950 6.405709 1.073492 12 H 2.216328 2.865093 2.959860 4.166143 2.074414 13 H 2.747654 3.919576 5.007793 6.191459 1.073772 14 H 3.828604 2.745414 2.090237 1.073869 6.169761 15 H 1.082444 2.169125 2.673725 3.399626 3.180775 16 H 2.170122 1.082089 2.143391 3.219976 3.498837 6 7 8 9 10 6 C 0.000000 7 H 2.134137 0.000000 8 H 3.462647 2.393482 0.000000 9 H 3.005093 3.924591 3.078109 0.000000 10 H 5.099851 5.332674 3.681615 2.417200 0.000000 11 H 2.091179 3.680814 5.375378 4.735710 7.025892 12 H 1.077065 3.077968 3.888159 2.439449 4.670016 13 H 2.090296 2.404340 4.515100 4.994618 7.018254 14 H 4.943965 4.432276 2.406068 3.041454 1.826801 15 H 2.142004 1.763630 2.567365 3.068007 4.184921 16 H 2.682796 2.570284 1.763345 2.540990 4.126013 11 12 13 14 15 11 H 0.000000 12 H 2.417259 0.000000 13 H 1.826747 3.041624 0.000000 14 H 7.002876 4.905116 6.523194 0.000000 15 H 4.093320 2.576406 3.465943 3.626988 0.000000 16 H 4.272177 2.996730 3.785855 3.529038 3.039020 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 -0.602253 0.665724 -0.472886 2 6 0 0.620011 0.671402 0.517875 3 6 0 1.587296 -0.456762 0.215544 4 6 0 2.822210 -0.271078 -0.201124 5 6 0 -2.849583 -0.267864 0.111252 6 6 0 -1.575771 -0.456357 -0.162094 7 1 0 -1.115397 1.614531 -0.394518 8 1 0 1.133697 1.618482 0.424211 9 1 0 1.211541 -1.457665 0.346690 10 1 0 3.477832 -1.094596 -0.411570 11 1 0 -3.509637 -1.087755 0.322183 12 1 0 -1.172105 -1.454867 -0.172096 13 1 0 -3.280812 0.715162 0.137426 14 1 0 3.224100 0.713471 -0.350601 15 1 0 -0.219143 0.550746 -1.478714 16 1 0 0.238457 0.572102 1.525581 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5051177 1.5486936 1.4667791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9578204992 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) = -231.690598480 A.U. after 11 cycles Convg = 0.3618D-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 0.010065792 0.002604091 0.007048046 2 6 -0.009672221 0.008046579 -0.000018199 3 6 0.001080346 -0.001614519 -0.003657099 4 6 -0.000287675 0.001910834 0.000436290 5 6 0.000939242 0.000921105 0.001725956 6 6 -0.001673375 -0.004496345 -0.000322057 7 1 -0.001721432 -0.000519821 -0.001551292 8 1 0.001511183 -0.001653749 0.000017637 9 1 0.000633000 -0.001206489 -0.000161386 10 1 -0.000450834 -0.000362694 -0.000016538 11 1 0.000389704 -0.000139176 -0.000420533 12 1 -0.000956865 -0.000332928 -0.001033355 13 1 -0.000459462 0.000337416 -0.000780034 14 1 0.000451777 -0.000716510 0.000575179 15 1 -0.001839654 -0.001373971 -0.000812570 16 1 0.001990475 -0.001403824 -0.001030044 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065792 RMS 0.002869399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006785762 RMS 0.001310568 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.84D-04 DEPred=-3.69D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 2.5606D+00 1.0871D+00 Trust test= 1.31D+00 RLast= 3.62D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.02038 0.02152 0.02153 0.02155 Eigenvalues --- 0.02159 0.02179 0.02570 0.04893 0.05566 Eigenvalues --- 0.05577 0.06564 0.06722 0.09813 0.10013 Eigenvalues --- 0.13037 0.13116 0.15764 0.15961 0.16000 Eigenvalues --- 0.16000 0.16000 0.16111 0.21979 0.22024 Eigenvalues --- 0.22321 0.23294 0.33722 0.33963 0.37070 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37244 0.37365 0.39874 0.46339 0.46413 Eigenvalues --- 0.46502 0.66299 RFO step: Lambda=-6.60740653D-04 EMin= 1.59060347D-03 Quartic linear search produced a step of 0.72838. Iteration 1 RMS(Cart)= 0.06548837 RMS(Int)= 0.00196590 Iteration 2 RMS(Cart)= 0.00376826 RMS(Int)= 0.00003654 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00003634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97328 -0.00679 0.00121 -0.01941 -0.01820 2.95508 R2 2.86802 -0.00393 -0.00481 -0.01151 -0.01632 2.85171 R3 2.04378 0.00154 0.00040 0.00391 0.00431 2.04809 R4 2.04552 0.00157 0.00031 0.00357 0.00389 2.04941 R5 2.86579 -0.00339 -0.00335 -0.00985 -0.01320 2.85259 R6 2.04371 0.00147 0.00047 0.00377 0.00424 2.04795 R7 2.04485 0.00172 0.00012 0.00399 0.00411 2.04896 R8 2.48778 0.00020 0.00025 -0.00138 -0.00113 2.48665 R9 2.03547 -0.00111 0.00067 -0.00152 -0.00085 2.03462 R10 2.02854 -0.00003 -0.00014 -0.00014 -0.00028 2.02826 R11 2.02932 0.00047 0.00024 0.00113 0.00138 2.03070 R12 2.48759 0.00024 0.00030 -0.00141 -0.00111 2.48648 R13 2.02861 -0.00004 -0.00013 -0.00019 -0.00032 2.02828 R14 2.02913 0.00051 0.00011 0.00122 0.00134 2.03047 R15 2.03536 -0.00107 0.00071 -0.00129 -0.00059 2.03477 A1 1.95198 0.00037 -0.00252 0.00435 0.00180 1.95378 A2 1.89630 0.00046 0.00065 0.00396 0.00458 1.90088 A3 1.88658 0.00019 -0.00107 0.00194 0.00087 1.88745 A4 1.90649 -0.00002 0.00291 0.00402 0.00690 1.91339 A5 1.91642 0.00001 0.00041 0.00128 0.00170 1.91811 A6 1.90545 -0.00104 -0.00039 -0.01615 -0.01654 1.88892 A7 1.94687 0.00082 -0.00136 0.00771 0.00631 1.95318 A8 1.89400 0.00051 0.00022 0.00530 0.00547 1.89947 A9 1.88826 0.00008 -0.00143 0.00148 0.00005 1.88832 A10 1.90842 -0.00026 0.00307 0.00270 0.00570 1.91411 A11 1.92015 -0.00018 0.00005 -0.00145 -0.00140 1.91875 A12 1.90551 -0.00100 -0.00060 -0.01625 -0.01683 1.88868 A13 2.16095 0.00232 0.00142 0.00806 0.00946 2.17042 A14 2.03141 -0.00121 -0.00131 -0.00321 -0.00453 2.02688 A15 2.09075 -0.00111 -0.00015 -0.00482 -0.00498 2.08577 A16 2.12558 0.00024 0.00007 0.00032 0.00024 2.12583 A17 2.12284 0.00045 0.00015 0.00264 0.00265 2.12549 A18 2.03476 -0.00069 0.00013 -0.00288 -0.00289 2.03187 A19 2.12519 0.00026 0.00000 0.00037 0.00030 2.12548 A20 2.12324 0.00043 0.00001 0.00262 0.00256 2.12580 A21 2.03476 -0.00069 0.00015 -0.00293 -0.00285 2.03191 A22 2.16200 0.00231 0.00217 0.00857 0.01072 2.17272 A23 2.02986 -0.00113 -0.00227 -0.00307 -0.00537 2.02449 A24 2.09133 -0.00118 0.00012 -0.00551 -0.00542 2.08591 D1 1.29311 -0.00047 0.00534 -0.02649 -0.02116 1.27195 D2 -2.88661 0.00006 0.00846 -0.01487 -0.00640 -2.89301 D3 -0.82117 -0.00081 0.00707 -0.03046 -0.02339 -0.84456 D4 -2.88429 0.00005 0.00782 -0.01610 -0.00828 -2.89257 D5 -0.78082 0.00057 0.01094 -0.00449 0.00647 -0.77435 D6 1.28462 -0.00029 0.00955 -0.02007 -0.01052 1.27410 D7 -0.81858 -0.00083 0.00712 -0.03208 -0.02497 -0.84356 D8 1.28488 -0.00031 0.01023 -0.02046 -0.01022 1.27467 D9 -2.93286 -0.00117 0.00885 -0.03605 -0.02721 -2.96007 D10 2.13650 -0.00025 -0.08938 -0.03006 -0.11943 2.01707 D11 -1.00400 -0.00022 -0.08283 -0.02454 -0.10737 -1.11137 D12 0.03666 -0.00105 -0.09054 -0.04047 -0.13103 -0.09437 D13 -3.10385 -0.00101 -0.08399 -0.03496 -0.11896 3.06037 D14 -2.05238 0.00023 -0.09209 -0.02394 -0.11603 -2.16841 D15 1.09030 0.00027 -0.08554 -0.01843 -0.10397 0.98633 D16 2.00561 0.00010 -0.06203 -0.00829 -0.07031 1.93530 D17 -1.12275 0.00001 -0.05541 -0.01136 -0.06675 -1.18951 D18 -0.08939 -0.00088 -0.06348 -0.02157 -0.08507 -0.17446 D19 3.06543 -0.00097 -0.05685 -0.02464 -0.08151 2.98392 D20 -2.18197 0.00061 -0.06468 -0.00239 -0.06707 -2.24905 D21 0.97285 0.00052 -0.05806 -0.00546 -0.06352 0.90933 D22 -3.13469 0.00026 0.01928 0.00270 0.02197 -3.11272 D23 0.00370 0.00057 -0.00815 0.03107 0.02292 0.02662 D24 -0.00676 0.00035 0.01244 0.00587 0.01831 0.01155 D25 3.13164 0.00066 -0.01499 0.03425 0.01926 -3.13229 D26 3.13675 0.00033 0.01706 0.01024 0.02731 -3.11913 D27 -0.00596 0.00029 0.01030 0.00455 0.01485 0.00889 D28 -0.00809 0.00054 -0.00202 0.03034 0.02832 0.02023 D29 3.13238 0.00050 -0.00879 0.02465 0.01586 -3.13494 Item Value Threshold Converged? Maximum Force 0.006786 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.306193 0.001800 NO RMS Displacement 0.066580 0.001200 NO Predicted change in Energy=-4.655531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191020 1.426673 -0.089057 2 6 0 0.832851 0.697053 0.840834 3 6 0 0.602624 1.022389 2.296792 4 6 0 0.153906 0.164048 3.187543 5 6 0 0.452356 3.515996 -1.304771 6 6 0 0.097132 2.904146 -0.195378 7 1 0 -0.153493 0.976591 -1.074273 8 1 0 0.744434 -0.372132 0.687544 9 1 0 0.813524 2.035069 2.595510 10 1 0 -0.019592 0.446918 4.208263 11 1 0 0.666827 4.567443 -1.326666 12 1 0 0.009456 3.468929 0.717164 13 1 0 0.545260 2.989610 -2.236861 14 1 0 -0.060421 -0.857341 2.931440 15 1 0 -1.184940 1.272682 0.316589 16 1 0 1.831858 0.999957 0.547809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563763 0.000000 3 C 2.546683 1.509524 0.000000 4 C 3.528357 2.500420 1.315877 0.000000 5 C 2.501432 3.562981 4.383140 5.612977 0.000000 6 C 1.509059 2.546817 3.163454 4.353793 1.315788 7 H 1.083804 2.172245 3.455125 4.349459 2.620832 8 H 2.171148 1.083730 2.134122 2.624158 4.378603 9 H 2.930214 2.206705 1.076676 2.070342 4.187574 10 H 4.410926 3.482644 2.090942 1.073307 6.327362 11 H 3.483104 4.439092 5.069613 6.327010 1.073321 12 H 2.204766 2.894230 2.971975 4.128665 2.070410 13 H 2.756436 3.848471 4.942394 6.128712 1.074480 14 H 3.789087 2.754035 2.091839 1.074598 6.110196 15 H 1.084500 2.162791 2.679410 3.356182 3.215899 16 H 2.163267 1.084265 2.137864 3.237663 3.415484 6 7 8 9 10 6 C 0.000000 7 H 2.133245 0.000000 8 H 3.454351 2.393600 0.000000 9 H 3.009579 3.939898 3.072413 0.000000 10 H 5.044170 5.310712 3.694596 2.411904 0.000000 11 H 2.090675 3.691998 5.335022 4.670963 6.934359 12 H 1.076755 3.073687 3.910859 2.496129 4.617485 13 H 2.091835 2.427367 4.460170 4.933043 6.951544 14 H 4.893935 4.406552 2.432753 3.040175 1.825661 15 H 2.137170 1.756716 2.562324 3.125472 4.145486 16 H 2.680958 2.563848 1.756316 2.510286 4.139160 11 12 13 14 15 11 H 0.000000 12 H 2.411661 0.000000 13 H 1.825593 3.040246 0.000000 14 H 6.934597 4.860505 6.471260 0.000000 15 H 4.121260 2.531906 3.530091 3.555135 0.000000 16 H 4.194986 3.073378 3.656287 3.565385 3.037913 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 -0.590639 0.675282 -0.493803 2 6 0 0.600190 0.678659 0.519739 3 6 0 1.568533 -0.448628 0.254791 4 6 0 2.791931 -0.284910 -0.201309 5 6 0 -2.810185 -0.283502 0.147689 6 6 0 -1.558670 -0.450197 -0.222743 7 1 0 -1.109149 1.624849 -0.429751 8 1 0 1.117510 1.628277 0.448485 9 1 0 1.202588 -1.442957 0.446173 10 1 0 3.437855 -1.118785 -0.399859 11 1 0 -3.455964 -1.116878 0.348866 12 1 0 -1.167528 -1.446880 -0.336896 13 1 0 -3.239940 0.694039 0.266981 14 1 0 3.197176 0.690939 -0.396899 15 1 0 -0.182594 0.578392 -1.493929 16 1 0 0.193087 0.588779 1.520648 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0917843 1.5802569 1.4986140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6796350745 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) = -231.691134240 A.U. after 11 cycles Convg = 0.3786D-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 0.002520939 -0.000819035 0.002678903 2 6 -0.002319339 0.002456387 -0.001612142 3 6 0.000280958 0.000729000 -0.000616812 4 6 -0.000421185 0.000058025 0.000434366 5 6 0.000580184 0.000393946 -0.000086582 6 6 -0.000303251 -0.000279938 0.001132566 7 1 -0.000077763 0.000287689 -0.000470664 8 1 -0.000032998 -0.000379801 0.000496115 9 1 -0.000218141 -0.000429623 -0.000226994 10 1 0.000370876 -0.000328824 0.000236212 11 1 -0.000337468 0.000133625 -0.000329639 12 1 -0.000096506 -0.000225626 -0.000486628 13 1 0.000153834 0.000096551 -0.000178990 14 1 -0.000170821 -0.000071525 0.000160544 15 1 -0.000559760 -0.000781399 -0.000472625 16 1 0.000630441 -0.000839453 -0.000657631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678903 RMS 0.000867932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002850494 RMS 0.000468419 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.36D-04 DEPred=-4.66D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 2.5606D+00 1.0460D+00 Trust test= 1.15D+00 RLast= 3.49D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.01582 0.02152 0.02153 0.02156 Eigenvalues --- 0.02159 0.02184 0.02820 0.04962 0.05510 Eigenvalues --- 0.05596 0.06174 0.06694 0.09872 0.10005 Eigenvalues --- 0.13077 0.13162 0.15731 0.15931 0.16000 Eigenvalues --- 0.16000 0.16001 0.16099 0.21985 0.22007 Eigenvalues --- 0.22303 0.22580 0.33693 0.33727 0.34492 Eigenvalues --- 0.37151 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37242 0.37248 0.39565 0.46412 0.46496 Eigenvalues --- 0.46957 0.66419 RFO step: Lambda=-1.77483294D-04 EMin= 1.81094782D-03 Quartic linear search produced a step of 0.26139. Iteration 1 RMS(Cart)= 0.02922875 RMS(Int)= 0.00034279 Iteration 2 RMS(Cart)= 0.00042166 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95508 -0.00285 -0.00476 -0.01051 -0.01527 2.93982 R2 2.85171 0.00011 -0.00426 -0.00099 -0.00526 2.84645 R3 2.04809 0.00031 0.00113 0.00111 0.00224 2.05033 R4 2.04941 0.00045 0.00102 0.00158 0.00260 2.05201 R5 2.85259 0.00000 -0.00345 -0.00132 -0.00477 2.84782 R6 2.04795 0.00031 0.00111 0.00111 0.00222 2.05018 R7 2.04896 0.00052 0.00107 0.00188 0.00295 2.05192 R8 2.48665 0.00086 -0.00029 0.00287 0.00257 2.48922 R9 2.03462 -0.00051 -0.00022 -0.00132 -0.00154 2.03309 R10 2.02826 0.00008 -0.00007 0.00023 0.00015 2.02841 R11 2.03070 0.00006 0.00036 0.00019 0.00055 2.03125 R12 2.48648 0.00090 -0.00029 0.00295 0.00266 2.48914 R13 2.02828 0.00007 -0.00008 0.00020 0.00011 2.02839 R14 2.03047 0.00012 0.00035 0.00038 0.00073 2.03120 R15 2.03477 -0.00052 -0.00015 -0.00137 -0.00152 2.03325 A1 1.95378 0.00021 0.00047 0.00381 0.00426 1.95803 A2 1.90088 0.00007 0.00120 0.00076 0.00195 1.90283 A3 1.88745 0.00007 0.00023 0.00187 0.00209 1.88954 A4 1.91339 -0.00011 0.00180 -0.00117 0.00061 1.91400 A5 1.91811 0.00000 0.00044 0.00035 0.00078 1.91889 A6 1.88892 -0.00025 -0.00432 -0.00592 -0.01023 1.87868 A7 1.95318 0.00007 0.00165 0.00321 0.00483 1.95800 A8 1.89947 0.00022 0.00143 0.00199 0.00340 1.90287 A9 1.88832 0.00007 0.00001 0.00184 0.00185 1.89017 A10 1.91411 -0.00018 0.00149 -0.00203 -0.00058 1.91354 A11 1.91875 0.00009 -0.00037 0.00069 0.00031 1.91906 A12 1.88868 -0.00028 -0.00440 -0.00596 -0.01035 1.87833 A13 2.17042 0.00056 0.00247 0.00293 0.00540 2.17582 A14 2.02688 -0.00034 -0.00118 -0.00125 -0.00244 2.02444 A15 2.08577 -0.00022 -0.00130 -0.00161 -0.00291 2.08286 A16 2.12583 0.00019 0.00006 0.00117 0.00123 2.12706 A17 2.12549 0.00012 0.00069 0.00085 0.00154 2.12703 A18 2.03187 -0.00031 -0.00076 -0.00202 -0.00278 2.02909 A19 2.12548 0.00020 0.00008 0.00124 0.00132 2.12680 A20 2.12580 0.00011 0.00067 0.00076 0.00143 2.12722 A21 2.03191 -0.00031 -0.00075 -0.00200 -0.00275 2.02916 A22 2.17272 0.00037 0.00280 0.00193 0.00473 2.17744 A23 2.02449 -0.00015 -0.00140 -0.00005 -0.00146 2.02303 A24 2.08591 -0.00021 -0.00142 -0.00182 -0.00324 2.08267 D1 1.27195 -0.00028 -0.00553 -0.02358 -0.02912 1.24283 D2 -2.89301 -0.00031 -0.00167 -0.02271 -0.02437 -2.91738 D3 -0.84456 -0.00048 -0.00612 -0.02769 -0.03381 -0.87837 D4 -2.89257 -0.00024 -0.00217 -0.02207 -0.02423 -2.91681 D5 -0.77435 -0.00027 0.00169 -0.02120 -0.01949 -0.79384 D6 1.27410 -0.00044 -0.00275 -0.02618 -0.02893 1.24517 D7 -0.84356 -0.00046 -0.00653 -0.02765 -0.03419 -0.87775 D8 1.27467 -0.00048 -0.00267 -0.02678 -0.02945 1.24522 D9 -2.96007 -0.00066 -0.00711 -0.03176 -0.03888 -2.99895 D10 2.01707 -0.00009 -0.03122 0.00877 -0.02245 1.99463 D11 -1.11137 -0.00022 -0.02806 0.00338 -0.02468 -1.13605 D12 -0.09437 -0.00024 -0.03425 0.00610 -0.02815 -0.12252 D13 3.06037 -0.00037 -0.03110 0.00072 -0.03038 3.02999 D14 -2.16841 0.00013 -0.03033 0.01385 -0.01648 -2.18489 D15 0.98633 0.00000 -0.02718 0.00846 -0.01871 0.96762 D16 1.93530 0.00010 -0.01838 0.01373 -0.00465 1.93065 D17 -1.18951 -0.00004 -0.01745 0.00857 -0.00887 -1.19838 D18 -0.17446 -0.00011 -0.02224 0.01049 -0.01175 -0.18621 D19 2.98392 -0.00024 -0.02131 0.00534 -0.01597 2.96795 D20 -2.24905 0.00029 -0.01753 0.01861 0.00108 -2.24797 D21 0.90933 0.00015 -0.01660 0.01346 -0.00315 0.90619 D22 -3.11272 -0.00049 0.00574 -0.01621 -0.01046 -3.12319 D23 0.02662 -0.00016 0.00599 -0.01934 -0.01335 0.01328 D24 0.01155 -0.00035 0.00479 -0.01089 -0.00610 0.00545 D25 -3.13229 -0.00002 0.00504 -0.01402 -0.00898 -3.14127 D26 -3.11913 -0.00043 0.00714 -0.01580 -0.00866 -3.12779 D27 0.00889 -0.00029 0.00388 -0.01022 -0.00634 0.00255 D28 0.02023 -0.00015 0.00740 -0.01532 -0.00792 0.01231 D29 -3.13494 -0.00001 0.00415 -0.00974 -0.00560 -3.14054 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.099797 0.001800 NO RMS Displacement 0.029332 0.001200 NO Predicted change in Energy=-1.147236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191696 1.416550 -0.095417 2 6 0 0.825163 0.689584 0.830690 3 6 0 0.612373 1.025862 2.284198 4 6 0 0.158820 0.183359 3.189511 5 6 0 0.460615 3.520840 -1.283954 6 6 0 0.080365 2.895093 -0.189031 7 1 0 -0.147944 0.973886 -1.085030 8 1 0 0.731483 -0.381649 0.686789 9 1 0 0.844809 2.035713 2.573431 10 1 0 0.008510 0.476040 4.211229 11 1 0 0.654004 4.576597 -1.294965 12 1 0 -0.043354 3.454501 0.721695 13 1 0 0.595931 3.002787 -2.215969 14 1 0 -0.085885 -0.834459 2.945478 15 1 0 -1.190120 1.247749 0.296733 16 1 0 1.827689 0.975578 0.527096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555685 0.000000 3 C 2.541993 1.507000 0.000000 4 C 3.526241 2.502861 1.317237 0.000000 5 C 2.503231 3.552552 4.356565 5.589432 0.000000 6 C 1.506277 2.541422 3.145460 4.332921 1.317196 7 H 1.084988 2.167428 3.454342 4.357836 2.626192 8 H 2.167400 1.084906 2.132367 2.628839 4.380253 9 H 2.929242 2.202180 1.075863 2.069142 4.151220 10 H 4.412690 3.484331 2.092941 1.073388 6.298590 11 H 3.484253 4.433574 5.041811 6.297323 1.073379 12 H 2.200663 2.900167 2.961364 4.102604 2.069061 13 H 2.762833 3.832178 4.915283 6.112238 1.074867 14 H 3.784875 2.761348 2.094194 1.074889 6.095522 15 H 1.085875 2.158246 2.692254 3.364630 3.223421 16 H 2.158679 1.085827 2.137037 3.240554 3.409861 6 7 8 9 10 6 C 0.000000 7 H 2.132129 0.000000 8 H 3.453701 2.397959 0.000000 9 H 2.992342 3.936670 3.068534 0.000000 10 H 5.021879 5.321906 3.698648 2.411298 0.000000 11 H 2.092751 3.696852 5.340183 4.632169 6.895607 12 H 1.075949 3.070609 3.913775 2.496141 4.588111 13 H 2.094249 2.439018 4.460805 4.892395 6.930972 14 H 4.874664 4.418026 2.444341 3.040147 1.824402 15 H 2.136315 1.752256 2.549439 3.153598 4.165997 16 H 2.692679 2.549917 1.751923 2.505479 4.139055 11 12 13 14 15 11 H 0.000000 12 H 2.410877 0.000000 13 H 1.824417 3.040164 0.000000 14 H 6.914356 4.831376 6.467601 0.000000 15 H 4.124988 2.522978 3.547366 3.545529 0.000000 16 H 4.202949 3.111869 3.626460 3.575831 3.038802 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 -0.590018 0.687416 -0.493306 2 6 0 0.596922 0.690844 0.512337 3 6 0 1.556746 -0.444029 0.263640 4 6 0 2.781895 -0.301423 -0.198731 5 6 0 -2.796154 -0.300098 0.157806 6 6 0 -1.548425 -0.446269 -0.238188 7 1 0 -1.116415 1.633497 -0.422343 8 1 0 1.122844 1.636638 0.435514 9 1 0 1.185300 -1.430982 0.476792 10 1 0 3.422836 -1.144207 -0.375001 11 1 0 -3.435823 -1.143034 0.337879 12 1 0 -1.155923 -1.436675 -0.388865 13 1 0 -3.230368 0.669689 0.320011 14 1 0 3.194175 0.665117 -0.425031 15 1 0 -0.184730 0.610876 -1.497800 16 1 0 0.192320 0.620440 1.517504 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8998458 1.5937834 1.5084655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9123857993 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) = -231.691268542 A.U. after 11 cycles Convg = 0.1900D-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 -0.001002535 -0.001939876 -0.000523985 2 6 0.001082155 -0.001039025 -0.001565714 3 6 -0.000156305 0.000184259 0.002213365 4 6 -0.000283422 0.000518945 -0.001143830 5 6 0.000119596 -0.000970282 0.000685597 6 6 0.000304959 0.002393493 -0.000375617 7 1 0.000619518 0.000621391 0.000010561 8 1 -0.000753011 0.000221944 0.000531434 9 1 0.000133970 0.000120736 0.000103686 10 1 0.000171002 0.000058249 -0.000001541 11 1 -0.000071861 0.000012131 0.000086523 12 1 -0.000303859 0.000154208 0.000028687 13 1 -0.000254332 0.000001883 0.000077437 14 1 0.000409171 -0.000007977 0.000009808 15 1 0.000264072 -0.000068998 -0.000125189 16 1 -0.000279116 -0.000261081 -0.000011220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393493 RMS 0.000737364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001493775 RMS 0.000399411 Search for a local minimum. Step number 10 out of a maximum of 78 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 8 9 10 DE= -1.34D-04 DEPred=-1.15D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.5606D+00 3.4485D-01 Trust test= 1.17D+00 RLast= 1.15D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00872 0.02153 0.02153 0.02158 Eigenvalues --- 0.02158 0.02177 0.03100 0.04880 0.05466 Eigenvalues --- 0.05534 0.06671 0.06997 0.09939 0.10021 Eigenvalues --- 0.13114 0.13215 0.15774 0.15969 0.16000 Eigenvalues --- 0.16000 0.16001 0.16115 0.21995 0.22012 Eigenvalues --- 0.22225 0.24494 0.33722 0.34082 0.37146 Eigenvalues --- 0.37222 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37246 0.38632 0.41398 0.46412 0.46496 Eigenvalues --- 0.47880 0.70975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.33330736D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22502 -0.22502 Iteration 1 RMS(Cart)= 0.03020815 RMS(Int)= 0.00033110 Iteration 2 RMS(Cart)= 0.00046786 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93982 0.00039 -0.00343 -0.00347 -0.00690 2.93292 R2 2.84645 0.00149 -0.00118 0.00077 -0.00041 2.84604 R3 2.05033 -0.00024 0.00050 0.00026 0.00077 2.05110 R4 2.05201 -0.00028 0.00058 0.00012 0.00070 2.05271 R5 2.84782 0.00130 -0.00107 0.00079 -0.00028 2.84753 R6 2.05018 -0.00022 0.00050 0.00030 0.00080 2.05097 R7 2.05192 -0.00032 0.00066 0.00004 0.00071 2.05262 R8 2.48922 -0.00125 0.00058 -0.00219 -0.00162 2.48760 R9 2.03309 0.00017 -0.00035 0.00009 -0.00026 2.03283 R10 2.02841 -0.00001 0.00003 -0.00002 0.00001 2.02842 R11 2.03125 -0.00009 0.00012 0.00006 0.00018 2.03143 R12 2.48914 -0.00122 0.00060 -0.00208 -0.00148 2.48766 R13 2.02839 0.00000 0.00002 0.00000 0.00002 2.02841 R14 2.03120 -0.00010 0.00016 0.00004 0.00020 2.03141 R15 2.03325 0.00014 -0.00034 -0.00001 -0.00035 2.03290 A1 1.95803 0.00028 0.00096 0.00197 0.00293 1.96096 A2 1.90283 -0.00013 0.00044 0.00035 0.00079 1.90362 A3 1.88954 0.00002 0.00047 0.00114 0.00161 1.89115 A4 1.91400 -0.00015 0.00014 -0.00089 -0.00076 1.91324 A5 1.91889 -0.00026 0.00018 -0.00219 -0.00202 1.91687 A6 1.87868 0.00024 -0.00230 -0.00044 -0.00275 1.87594 A7 1.95800 0.00015 0.00109 0.00184 0.00292 1.96093 A8 1.90287 -0.00015 0.00077 0.00013 0.00090 1.90377 A9 1.89017 0.00005 0.00042 0.00103 0.00145 1.89161 A10 1.91354 -0.00007 -0.00013 -0.00068 -0.00081 1.91272 A11 1.91906 -0.00019 0.00007 -0.00197 -0.00191 1.91715 A12 1.87833 0.00022 -0.00233 -0.00041 -0.00275 1.87558 A13 2.17582 -0.00061 0.00122 -0.00072 0.00050 2.17632 A14 2.02444 0.00034 -0.00055 0.00032 -0.00023 2.02421 A15 2.08286 0.00027 -0.00065 0.00042 -0.00024 2.08262 A16 2.12706 -0.00008 0.00028 -0.00010 0.00016 2.12721 A17 2.12703 -0.00006 0.00035 0.00039 0.00072 2.12775 A18 2.02909 0.00014 -0.00063 -0.00024 -0.00088 2.02820 A19 2.12680 -0.00007 0.00030 -0.00001 0.00029 2.12709 A20 2.12722 -0.00007 0.00032 0.00027 0.00059 2.12781 A21 2.02916 0.00014 -0.00062 -0.00026 -0.00088 2.02828 A22 2.17744 -0.00069 0.00106 -0.00113 -0.00006 2.17738 A23 2.02303 0.00038 -0.00033 0.00057 0.00024 2.02327 A24 2.08267 0.00031 -0.00073 0.00057 -0.00016 2.08251 D1 1.24283 -0.00037 -0.00655 -0.02556 -0.03211 1.21072 D2 -2.91738 -0.00046 -0.00548 -0.02511 -0.03060 -2.94798 D3 -0.87837 -0.00025 -0.00761 -0.02496 -0.03257 -0.91095 D4 -2.91681 -0.00046 -0.00545 -0.02515 -0.03060 -2.94741 D5 -0.79384 -0.00055 -0.00439 -0.02470 -0.02908 -0.82292 D6 1.24517 -0.00034 -0.00651 -0.02455 -0.03106 1.21411 D7 -0.87775 -0.00024 -0.00769 -0.02485 -0.03254 -0.91029 D8 1.24522 -0.00033 -0.00663 -0.02440 -0.03103 1.21420 D9 -2.99895 -0.00012 -0.00875 -0.02425 -0.03301 -3.03196 D10 1.99463 -0.00009 -0.00505 -0.02645 -0.03150 1.96313 D11 -1.13605 -0.00015 -0.00555 -0.02820 -0.03375 -1.16981 D12 -0.12252 0.00000 -0.00633 -0.02759 -0.03393 -0.15644 D13 3.02999 -0.00007 -0.00684 -0.02934 -0.03618 2.99381 D14 -2.18489 -0.00005 -0.00371 -0.02520 -0.02891 -2.21380 D15 0.96762 -0.00011 -0.00421 -0.02695 -0.03117 0.93645 D16 1.93065 0.00001 -0.00105 -0.01029 -0.01133 1.91932 D17 -1.19838 -0.00004 -0.00200 -0.01175 -0.01374 -1.21212 D18 -0.18621 0.00015 -0.00264 -0.01121 -0.01385 -0.20006 D19 2.96795 0.00011 -0.00359 -0.01267 -0.01626 2.95169 D20 -2.24797 0.00004 0.00024 -0.00912 -0.00888 -2.25685 D21 0.90619 -0.00001 -0.00071 -0.01058 -0.01129 0.89490 D22 -3.12319 -0.00015 -0.00235 0.00115 -0.00120 -3.12439 D23 0.01328 0.00031 -0.00300 0.01307 0.01007 0.02335 D24 0.00545 -0.00010 -0.00137 0.00265 0.00128 0.00673 D25 -3.14127 0.00036 -0.00202 0.01458 0.01255 -3.12871 D26 -3.12779 -0.00008 -0.00195 0.00378 0.00183 -3.12596 D27 0.00255 -0.00001 -0.00143 0.00558 0.00416 0.00670 D28 0.01231 0.00016 -0.00178 0.00796 0.00618 0.01849 D29 -3.14054 0.00023 -0.00126 0.00977 0.00851 -3.13204 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.121464 0.001800 NO RMS Displacement 0.030362 0.001200 NO Predicted change in Energy=-5.954742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195936 1.405865 -0.103034 2 6 0 0.819240 0.680292 0.819878 3 6 0 0.625366 1.030902 2.272490 4 6 0 0.162049 0.205331 3.187166 5 6 0 0.471180 3.522344 -1.259330 6 6 0 0.059329 2.888039 -0.181846 7 1 0 -0.143200 0.973577 -1.097230 8 1 0 0.715715 -0.391929 0.687356 9 1 0 0.883401 2.036866 2.552921 10 1 0 0.027348 0.508127 4.208120 11 1 0 0.652217 4.580357 -1.259768 12 1 0 -0.107630 3.442880 0.724545 13 1 0 0.642789 3.010887 -2.189132 14 1 0 -0.097622 -0.811756 2.955430 15 1 0 -1.196323 1.224084 0.279216 16 1 0 1.822838 0.952165 0.505702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552032 0.000000 3 C 2.541308 1.506850 0.000000 4 C 3.520632 2.502308 1.316383 0.000000 5 C 2.502309 3.538575 4.324906 5.556030 0.000000 6 C 1.506058 2.540681 3.129396 4.307867 1.316411 7 H 1.085394 2.165089 3.456732 4.363420 2.626776 8 H 2.165153 1.085329 2.131962 2.629128 4.378461 9 H 2.935511 2.201783 1.075726 2.068124 4.112157 10 H 4.409290 3.483809 2.092268 1.073395 6.259034 11 H 3.483505 4.423046 5.007614 6.257503 1.073390 12 H 2.200481 2.915488 2.958218 4.076635 2.068115 13 H 2.762492 3.810111 4.881262 6.083325 1.074974 14 H 3.779115 2.761780 2.093921 1.074986 6.072245 15 H 1.086247 2.156507 2.707215 3.367374 3.229504 16 H 2.156815 1.086200 2.135809 3.241332 3.398255 6 7 8 9 10 6 C 0.000000 7 H 2.131692 0.000000 8 H 3.456088 2.405638 0.000000 9 H 2.980359 3.938032 3.067165 0.000000 10 H 4.993677 5.328459 3.698612 2.410302 0.000000 11 H 2.092218 3.697022 5.340315 4.589052 6.846264 12 H 1.075765 3.068809 3.922377 2.510374 4.557005 13 H 2.093971 2.441446 4.456306 4.847028 6.896914 14 H 4.853413 4.428719 2.445799 3.039583 1.823990 15 H 2.134944 1.751121 2.536527 3.186786 4.176871 16 H 2.707452 2.536761 1.750803 2.500045 4.138702 11 12 13 14 15 11 H 0.000000 12 H 2.410129 0.000000 13 H 1.824018 3.039615 0.000000 14 H 6.885132 4.804048 6.451925 0.000000 15 H 4.129183 2.511300 3.559177 3.537501 0.000000 16 H 4.201312 3.158839 3.590681 3.577814 3.039831 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 -0.590103 0.701065 -0.495646 2 6 0 0.594543 0.704601 0.507053 3 6 0 1.544921 -0.441552 0.275292 4 6 0 2.766803 -0.317639 -0.198537 5 6 0 -2.776913 -0.316172 0.171170 6 6 0 -1.538805 -0.444102 -0.257386 7 1 0 -1.126155 1.641356 -0.414520 8 1 0 1.130029 1.644626 0.420176 9 1 0 1.169218 -1.420852 0.514050 10 1 0 3.400995 -1.168356 -0.360580 11 1 0 -3.409455 -1.167032 0.338780 12 1 0 -1.147733 -1.427145 -0.452218 13 1 0 -3.212675 0.646060 0.370641 14 1 0 3.188130 0.641432 -0.439913 15 1 0 -0.186101 0.641528 -1.502210 16 1 0 0.191061 0.651176 1.514117 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6502330 1.6105893 1.5214255 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 216.1494010451 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) = -231.691354881 A.U. after 10 cycles Convg = 0.9181D-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 -0.002743305 -0.001622602 -0.001687265 2 6 0.002748326 -0.002165299 -0.000893066 3 6 -0.000005716 0.000995310 0.001635040 4 6 0.000117493 -0.000601881 -0.000152478 5 6 0.000141664 -0.000410991 -0.000407861 6 6 0.000125997 0.002171493 0.000420809 7 1 0.000856715 0.000589857 0.000254186 8 1 -0.000945856 0.000445705 0.000452574 9 1 -0.000180740 0.000327888 -0.000010803 10 1 0.000111747 0.000107859 -0.000006795 11 1 -0.000157616 0.000040090 0.000095885 12 1 0.000034561 0.000095496 0.000248482 13 1 0.000034677 -0.000090440 0.000218461 14 1 -0.000130982 0.000210749 -0.000176846 15 1 0.000525390 -0.000077192 0.000054854 16 1 -0.000532356 -0.000016041 -0.000045176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748326 RMS 0.000899181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001777269 RMS 0.000427901 Search for a local minimum. Step number 11 out of a maximum of 78 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 8 9 10 11 DE= -8.63D-05 DEPred=-5.95D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.5606D+00 3.8843D-01 Trust test= 1.45D+00 RLast= 1.29D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00428 0.02152 0.02155 0.02158 Eigenvalues --- 0.02163 0.02184 0.03405 0.04957 0.05444 Eigenvalues --- 0.05493 0.06660 0.07459 0.09969 0.10583 Eigenvalues --- 0.13137 0.13237 0.15777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16163 0.21986 0.21998 Eigenvalues --- 0.22644 0.24963 0.33722 0.34055 0.37153 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37245 Eigenvalues --- 0.37246 0.39052 0.44826 0.46406 0.46495 Eigenvalues --- 0.50656 0.70204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.53647118D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70545 -0.54377 -0.16168 Iteration 1 RMS(Cart)= 0.04376286 RMS(Int)= 0.00060428 Iteration 2 RMS(Cart)= 0.00081998 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93292 0.00158 -0.00734 0.00074 -0.00660 2.92631 R2 2.84604 0.00178 -0.00114 0.00361 0.00247 2.84851 R3 2.05110 -0.00043 0.00090 -0.00051 0.00040 2.05149 R4 2.05271 -0.00045 0.00092 -0.00051 0.00041 2.05312 R5 2.84753 0.00150 -0.00097 0.00297 0.00200 2.84953 R6 2.05097 -0.00041 0.00092 -0.00047 0.00046 2.05143 R7 2.05262 -0.00048 0.00097 -0.00051 0.00046 2.05309 R8 2.48760 -0.00009 -0.00072 0.00071 -0.00001 2.48759 R9 2.03283 0.00026 -0.00043 -0.00007 -0.00050 2.03232 R10 2.02842 0.00001 0.00003 0.00007 0.00011 2.02853 R11 2.03143 -0.00013 0.00022 -0.00015 0.00007 2.03150 R12 2.48766 -0.00014 -0.00062 0.00062 0.00000 2.48766 R13 2.02841 0.00001 0.00003 0.00007 0.00011 2.02852 R14 2.03141 -0.00014 0.00026 -0.00015 0.00012 2.03152 R15 2.03290 0.00025 -0.00049 -0.00010 -0.00060 2.03230 A1 1.96096 -0.00007 0.00275 -0.00008 0.00267 1.96363 A2 1.90362 -0.00016 0.00087 -0.00108 -0.00021 1.90341 A3 1.89115 -0.00007 0.00148 -0.00011 0.00136 1.89251 A4 1.91324 -0.00002 -0.00044 -0.00125 -0.00169 1.91155 A5 1.91687 0.00000 -0.00130 -0.00008 -0.00139 1.91547 A6 1.87594 0.00033 -0.00359 0.00274 -0.00085 1.87508 A7 1.96093 -0.00016 0.00284 -0.00047 0.00237 1.96330 A8 1.90377 -0.00020 0.00118 -0.00125 -0.00007 1.90370 A9 1.89161 -0.00004 0.00132 -0.00010 0.00122 1.89283 A10 1.91272 0.00006 -0.00067 -0.00102 -0.00170 1.91102 A11 1.91715 0.00002 -0.00130 0.00009 -0.00122 1.91593 A12 1.87558 0.00033 -0.00361 0.00291 -0.00070 1.87488 A13 2.17632 -0.00073 0.00122 -0.00156 -0.00034 2.17598 A14 2.02421 0.00034 -0.00056 0.00021 -0.00035 2.02386 A15 2.08262 0.00039 -0.00064 0.00135 0.00071 2.08332 A16 2.12721 -0.00007 0.00031 0.00006 0.00036 2.12758 A17 2.12775 -0.00013 0.00076 -0.00032 0.00043 2.12818 A18 2.02820 0.00021 -0.00107 0.00029 -0.00080 2.02740 A19 2.12709 -0.00007 0.00042 0.00011 0.00052 2.12761 A20 2.12781 -0.00013 0.00065 -0.00037 0.00027 2.12808 A21 2.02828 0.00020 -0.00106 0.00025 -0.00082 2.02745 A22 2.17738 -0.00076 0.00072 -0.00196 -0.00124 2.17614 A23 2.02327 0.00035 -0.00007 0.00060 0.00053 2.02379 A24 2.08251 0.00040 -0.00063 0.00136 0.00073 2.08324 D1 1.21072 -0.00023 -0.02736 -0.02405 -0.05141 1.15931 D2 -2.94798 -0.00040 -0.02552 -0.02653 -0.05205 -3.00002 D3 -0.91095 -0.00013 -0.02845 -0.02379 -0.05224 -0.96319 D4 -2.94741 -0.00041 -0.02550 -0.02644 -0.05194 -2.99934 D5 -0.82292 -0.00058 -0.02367 -0.02891 -0.05257 -0.87549 D6 1.21411 -0.00031 -0.02659 -0.02618 -0.05277 1.16135 D7 -0.91029 -0.00014 -0.02849 -0.02382 -0.05231 -0.96260 D8 1.21420 -0.00031 -0.02665 -0.02630 -0.05295 1.16125 D9 -3.03196 -0.00004 -0.02957 -0.02356 -0.05314 -3.08510 D10 1.96313 -0.00008 -0.02585 -0.00908 -0.03493 1.92819 D11 -1.16981 -0.00007 -0.02780 -0.00905 -0.03686 -1.20666 D12 -0.15644 0.00018 -0.02848 -0.00679 -0.03527 -0.19171 D13 2.99381 0.00020 -0.03044 -0.00676 -0.03719 2.95662 D14 -2.21380 -0.00021 -0.02306 -0.00933 -0.03240 -2.24620 D15 0.93645 -0.00020 -0.02501 -0.00930 -0.03432 0.90213 D16 1.91932 -0.00003 -0.00875 0.00035 -0.00839 1.91093 D17 -1.21212 0.00001 -0.01113 0.00065 -0.01048 -1.22260 D18 -0.20006 0.00029 -0.01167 0.00297 -0.00870 -0.20876 D19 2.95169 0.00032 -0.01405 0.00327 -0.01078 2.94091 D20 -2.25685 -0.00016 -0.00609 -0.00002 -0.00611 -2.26296 D21 0.89490 -0.00013 -0.00847 0.00028 -0.00820 0.88670 D22 -3.12439 -0.00005 -0.00254 -0.00091 -0.00345 -3.12784 D23 0.02335 -0.00017 0.00495 -0.00686 -0.00192 0.02143 D24 0.00673 -0.00008 -0.00008 -0.00122 -0.00131 0.00543 D25 -3.12871 -0.00021 0.00740 -0.00718 0.00023 -3.12849 D26 -3.12596 -0.00011 -0.00011 -0.00443 -0.00453 -3.13049 D27 0.00670 -0.00012 0.00191 -0.00446 -0.00255 0.00415 D28 0.01849 -0.00008 0.00308 -0.00131 0.00177 0.02026 D29 -3.13204 -0.00010 0.00510 -0.00135 0.00375 -3.12829 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.150732 0.001800 NO RMS Displacement 0.043991 0.001200 NO Predicted change in Energy=-7.095769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200007 1.388691 -0.116889 2 6 0 0.811399 0.663169 0.804330 3 6 0 0.643069 1.039230 2.254856 4 6 0 0.169765 0.238240 3.186118 5 6 0 0.483012 3.527594 -1.222321 6 6 0 0.032728 2.877026 -0.170206 7 1 0 -0.128472 0.974207 -1.117699 8 1 0 0.687902 -0.409435 0.691495 9 1 0 0.931358 2.041391 2.517866 10 1 0 0.057151 0.557024 4.204937 11 1 0 0.641956 4.589108 -1.207730 12 1 0 -0.187394 3.420447 0.731365 13 1 0 0.704794 3.027742 -2.147881 14 1 0 -0.119639 -0.774639 2.971653 15 1 0 -1.203225 1.186841 0.248100 16 1 0 1.816364 0.911396 0.474492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548538 0.000000 3 C 2.541274 1.507907 0.000000 4 C 3.517118 2.503032 1.316377 0.000000 5 C 2.502679 3.524214 4.278824 5.509293 0.000000 6 C 1.507366 2.541105 3.103376 4.271637 1.316411 7 H 1.085604 2.162013 3.460294 4.376463 2.627669 8 H 2.162204 1.085571 2.131839 2.628896 4.382336 9 H 2.940738 2.202292 1.075459 2.068318 4.049545 10 H 4.408625 3.484865 2.092519 1.073451 6.201675 11 H 3.484466 4.414758 4.958945 6.201525 1.073447 12 H 2.201755 2.933512 2.946335 4.034825 2.068288 13 H 2.762260 3.783929 4.831364 6.043104 1.075035 14 H 3.771677 2.762501 2.094192 1.075023 6.038362 15 H 1.086465 2.154608 2.730872 3.378890 3.238002 16 H 2.154831 1.086446 2.136039 3.243045 3.391386 6 7 8 9 10 6 C 0.000000 7 H 2.131772 0.000000 8 H 3.460146 2.419528 0.000000 9 H 2.954920 3.934394 3.066178 0.000000 10 H 4.952261 5.342186 3.698130 2.411180 0.000000 11 H 2.092567 3.697185 5.347392 4.522685 6.774707 12 H 1.075449 3.067018 3.928833 2.518926 4.508292 13 H 2.094178 2.443893 4.458309 4.774244 6.847056 14 H 4.819664 4.447622 2.446348 3.039826 1.823615 15 H 2.135249 1.750917 2.514171 3.230873 4.200211 16 H 2.731428 2.514241 1.750746 2.497099 4.139641 11 12 13 14 15 11 H 0.000000 12 H 2.411157 0.000000 13 H 1.823649 3.039781 0.000000 14 H 6.842299 4.756283 6.430196 0.000000 15 H 4.135161 2.500890 3.573538 3.526940 0.000000 16 H 4.211255 3.221237 3.548428 3.581430 3.040566 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 -0.591777 0.724334 -0.496573 2 6 0 0.593460 0.726949 0.500009 3 6 0 1.526541 -0.438753 0.289577 4 6 0 2.745892 -0.343597 -0.197227 5 6 0 -2.749974 -0.342476 0.187172 6 6 0 -1.523807 -0.440693 -0.281663 7 1 0 -1.143202 1.653818 -0.393981 8 1 0 1.144679 1.656045 0.393235 9 1 0 1.139857 -1.405694 0.558114 10 1 0 3.368576 -1.206235 -0.340116 11 1 0 -3.372703 -1.204745 0.332051 12 1 0 -1.131020 -1.410074 -0.531880 13 1 0 -3.188057 0.606372 0.439107 14 1 0 3.177835 0.602863 -0.467990 15 1 0 -0.191638 0.692960 -1.506181 16 1 0 0.193664 0.700106 1.509865 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2765646 1.6352205 1.5389445 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 216.3937748460 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) = -231.691445769 A.U. after 11 cycles Convg = 0.1981D-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 -0.003666525 -0.000573647 -0.002688211 2 6 0.003590158 -0.002909454 0.000359470 3 6 0.000006326 0.000732015 0.001223476 4 6 0.000134308 -0.000691516 -0.000071730 5 6 -0.000264167 -0.000265854 -0.000644344 6 6 0.000140443 0.001612543 0.000225327 7 1 0.000833197 0.000448900 0.000421802 8 1 -0.000860075 0.000564452 0.000273199 9 1 -0.000138200 0.000432865 0.000017444 10 1 0.000054596 0.000187207 -0.000069229 11 1 0.000022723 -0.000020404 0.000226288 12 1 0.000114736 0.000122694 0.000408274 13 1 0.000142259 -0.000159958 0.000302346 14 1 -0.000108011 0.000229977 -0.000242082 15 1 0.000689557 0.000071317 0.000178659 16 1 -0.000691326 0.000218860 0.000079311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666525 RMS 0.001043344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002811091 RMS 0.000484654 Search for a local minimum. Step number 12 out of a maximum of 78 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 9 10 11 12 DE= -9.09D-05 DEPred=-7.10D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.5606D+00 5.4289D-01 Trust test= 1.28D+00 RLast= 1.81D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00339 0.02152 0.02156 0.02159 Eigenvalues --- 0.02180 0.02204 0.03472 0.04973 0.05429 Eigenvalues --- 0.05472 0.06654 0.07431 0.09993 0.10774 Eigenvalues --- 0.13152 0.13253 0.15786 0.16000 0.16000 Eigenvalues --- 0.16001 0.16038 0.16190 0.21978 0.21999 Eigenvalues --- 0.22708 0.24854 0.33722 0.34027 0.37153 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37245 Eigenvalues --- 0.37247 0.39121 0.44803 0.46417 0.46489 Eigenvalues --- 0.52817 0.70692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.61469945D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40589 -2.14740 0.19364 0.54787 Iteration 1 RMS(Cart)= 0.03108316 RMS(Int)= 0.00027601 Iteration 2 RMS(Cart)= 0.00039671 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92631 0.00281 0.00420 0.00250 0.00670 2.93302 R2 2.84851 0.00128 0.00666 -0.00085 0.00581 2.85432 R3 2.05149 -0.00051 -0.00124 -0.00022 -0.00145 2.05004 R4 2.05312 -0.00059 -0.00137 -0.00039 -0.00176 2.05136 R5 2.84953 0.00105 0.00563 -0.00092 0.00471 2.85424 R6 2.05143 -0.00049 -0.00117 -0.00022 -0.00139 2.05005 R7 2.05309 -0.00061 -0.00149 -0.00026 -0.00175 2.05134 R8 2.48759 -0.00013 -0.00023 0.00016 -0.00006 2.48753 R9 2.03232 0.00037 0.00032 -0.00007 0.00025 2.03258 R10 2.02853 -0.00002 0.00006 -0.00003 0.00003 2.02856 R11 2.03150 -0.00014 -0.00034 -0.00004 -0.00038 2.03112 R12 2.48766 -0.00016 -0.00036 0.00033 -0.00003 2.48763 R13 2.02852 -0.00001 0.00007 -0.00004 0.00004 2.02856 R14 2.03152 -0.00016 -0.00039 0.00001 -0.00038 2.03114 R15 2.03230 0.00038 0.00025 -0.00001 0.00024 2.03255 A1 1.96363 -0.00022 -0.00075 -0.00060 -0.00134 1.96229 A2 1.90341 -0.00018 -0.00194 -0.00080 -0.00275 1.90066 A3 1.89251 -0.00010 -0.00042 -0.00018 -0.00060 1.89192 A4 1.91155 0.00006 -0.00215 0.00002 -0.00212 1.90943 A5 1.91547 0.00009 -0.00089 0.00124 0.00038 1.91585 A6 1.87508 0.00036 0.00644 0.00035 0.00680 1.88189 A7 1.96330 -0.00021 -0.00148 -0.00014 -0.00160 1.96170 A8 1.90370 -0.00024 -0.00263 -0.00030 -0.00293 1.90077 A9 1.89283 -0.00009 -0.00037 -0.00046 -0.00082 1.89201 A10 1.91102 0.00012 -0.00147 -0.00016 -0.00161 1.90941 A11 1.91593 0.00006 -0.00047 0.00077 0.00033 1.91626 A12 1.87488 0.00038 0.00672 0.00030 0.00704 1.88192 A13 2.17598 -0.00077 -0.00381 0.00009 -0.00372 2.17226 A14 2.02386 0.00036 0.00102 -0.00027 0.00075 2.02461 A15 2.08332 0.00041 0.00276 0.00019 0.00296 2.08628 A16 2.12758 -0.00012 -0.00028 -0.00008 -0.00036 2.12722 A17 2.12818 -0.00018 -0.00078 -0.00035 -0.00112 2.12705 A18 2.02740 0.00030 0.00106 0.00037 0.00143 2.02884 A19 2.12761 -0.00013 -0.00020 -0.00007 -0.00030 2.12731 A20 2.12808 -0.00016 -0.00084 -0.00018 -0.00104 2.12704 A21 2.02745 0.00029 0.00100 0.00040 0.00137 2.02882 A22 2.17614 -0.00072 -0.00429 0.00020 -0.00409 2.17205 A23 2.02379 0.00031 0.00136 -0.00031 0.00105 2.02484 A24 2.08324 0.00041 0.00292 0.00010 0.00302 2.08625 D1 1.15931 -0.00011 -0.03251 -0.00693 -0.03944 1.11987 D2 -3.00002 -0.00027 -0.03713 -0.00744 -0.04458 -3.04460 D3 -0.96319 0.00001 -0.03077 -0.00750 -0.03826 -1.00144 D4 -2.99934 -0.00030 -0.03705 -0.00786 -0.04492 -3.04426 D5 -0.87549 -0.00046 -0.04167 -0.00837 -0.05005 -0.92554 D6 1.16135 -0.00018 -0.03531 -0.00843 -0.04373 1.11761 D7 -0.96260 -0.00002 -0.03068 -0.00798 -0.03865 -1.00125 D8 1.16125 -0.00018 -0.03530 -0.00849 -0.04378 1.11747 D9 -3.08510 0.00010 -0.02893 -0.00855 -0.03747 -3.12257 D10 1.92819 -0.00007 -0.01346 -0.00595 -0.01940 1.90879 D11 -1.20666 0.00002 -0.01326 -0.00325 -0.01651 -1.22317 D12 -0.19171 0.00026 -0.00900 -0.00454 -0.01354 -0.20525 D13 2.95662 0.00034 -0.00881 -0.00184 -0.01065 2.94597 D14 -2.24620 -0.00027 -0.01508 -0.00571 -0.02078 -2.26698 D15 0.90213 -0.00019 -0.01489 -0.00301 -0.01789 0.88424 D16 1.91093 -0.00004 -0.00085 -0.00027 -0.00112 1.90981 D17 -1.22260 0.00003 0.00032 -0.00117 -0.00085 -1.22345 D18 -0.20876 0.00032 0.00448 0.00032 0.00479 -0.20396 D19 2.94091 0.00039 0.00565 -0.00058 0.00506 2.94597 D20 -2.26296 -0.00025 -0.00260 -0.00040 -0.00300 -2.26596 D21 0.88670 -0.00018 -0.00143 -0.00131 -0.00273 0.88397 D22 -3.12784 0.00005 0.00177 -0.00686 -0.00509 -3.13293 D23 0.02143 -0.00015 -0.00285 0.00344 0.00060 0.02203 D24 0.00543 -0.00002 0.00055 -0.00593 -0.00537 0.00005 D25 -3.12849 -0.00023 -0.00407 0.00438 0.00031 -3.12818 D26 -3.13049 0.00012 -0.00299 0.01020 0.00721 -3.12328 D27 0.00415 0.00004 -0.00320 0.00741 0.00421 0.00836 D28 0.02026 -0.00017 0.00224 -0.00976 -0.00752 0.01274 D29 -3.12829 -0.00026 0.00203 -0.01254 -0.01051 -3.13880 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.092548 0.001800 NO RMS Displacement 0.031192 0.001200 NO Predicted change in Energy=-1.049403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205939 1.375846 -0.130267 2 6 0 0.806831 0.648277 0.793804 3 6 0 0.653916 1.047601 2.242411 4 6 0 0.176310 0.262636 3.185003 5 6 0 0.486734 3.531801 -1.196045 6 6 0 0.012733 2.870046 -0.161492 7 1 0 -0.114171 0.977119 -1.134987 8 1 0 0.663345 -0.422768 0.698169 9 1 0 0.956966 2.049513 2.489866 10 1 0 0.078355 0.592493 4.201826 11 1 0 0.641328 4.593693 -1.167488 12 1 0 -0.236369 3.402210 0.739405 13 1 0 0.745469 3.038405 -2.115221 14 1 0 -0.126219 -0.748586 2.982144 15 1 0 -1.209196 1.158878 0.222977 16 1 0 1.810668 0.880867 0.452380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552085 0.000000 3 C 2.544936 1.510399 0.000000 4 C 3.518006 2.502821 1.316343 0.000000 5 C 2.502763 3.518050 4.245254 5.475161 0.000000 6 C 1.510439 2.545474 3.084019 4.245512 1.316396 7 H 1.084834 2.162548 3.464353 4.388300 2.625112 8 H 2.162631 1.084837 2.132313 2.625134 4.388378 9 H 2.944703 2.205137 1.075593 2.070162 4.000530 10 H 4.411518 3.485456 2.092295 1.073466 6.159815 11 H 3.485431 4.409123 4.919588 6.157799 1.073466 12 H 2.205314 2.945399 2.931863 4.001022 2.070179 13 H 2.758500 3.765488 4.791726 6.010093 1.074834 14 H 3.769174 2.758739 2.093348 1.074824 6.012877 15 H 1.085532 2.156599 2.749851 3.390645 3.243542 16 H 2.156661 1.085522 2.137776 3.243543 3.390805 6 7 8 9 10 6 C 0.000000 7 H 2.132361 0.000000 8 H 3.464814 2.434066 0.000000 9 H 2.931646 3.928984 3.067339 0.000000 10 H 4.922408 5.354117 3.694398 2.413643 0.000000 11 H 2.092396 3.694786 5.352200 4.466399 6.719827 12 H 1.075578 3.067465 3.929586 2.513553 4.470114 13 H 2.093395 2.439003 4.461124 4.714813 6.806806 14 H 4.795441 4.464187 2.438465 3.040557 1.824272 15 H 2.137526 1.753905 2.496762 3.259489 4.220167 16 H 2.750681 2.496798 1.753917 2.499179 4.140340 11 12 13 14 15 11 H 0.000000 12 H 2.413758 0.000000 13 H 1.824271 3.040600 0.000000 14 H 6.807975 4.719229 6.409701 0.000000 15 H 4.141955 2.499125 3.580573 3.524806 0.000000 16 H 4.216208 3.260355 3.518834 3.578597 3.041298 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 -0.595503 0.744064 -0.497865 2 6 0 0.595373 0.744030 0.497516 3 6 0 1.512691 -0.439087 0.297352 4 6 0 2.730405 -0.362267 -0.196641 5 6 0 -2.730655 -0.362017 0.196061 6 6 0 -1.513188 -0.438981 -0.298660 7 1 0 -1.158932 1.662479 -0.371667 8 1 0 1.158942 1.662373 0.371392 9 1 0 1.114450 -1.397574 0.579503 10 1 0 3.344723 -1.232653 -0.328438 11 1 0 -3.342239 -1.233161 0.335352 12 1 0 -1.115209 -1.397528 -0.580915 13 1 0 -3.166361 0.576188 0.487948 14 1 0 3.169919 0.576936 -0.479435 15 1 0 -0.197836 0.734320 -1.507888 16 1 0 0.197805 0.734175 1.507566 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9890149 1.6533321 1.5509816 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 216.4670457702 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) = -231.691518193 A.U. after 11 cycles Convg = 0.1662D-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 -0.001286038 0.000771525 -0.001112488 2 6 0.001108979 -0.000796193 0.001029123 3 6 0.000014281 0.000064784 -0.000224434 4 6 0.000663992 -0.000382424 0.000212210 5 6 0.000752436 -0.000122855 0.000158286 6 6 -0.000049886 -0.000167902 0.000000738 7 1 0.000209724 0.000028999 0.000113191 8 1 -0.000221424 0.000136277 -0.000023301 9 1 -0.000078658 0.000116566 0.000036577 10 1 -0.000240547 0.000141612 -0.000087669 11 1 -0.000285836 0.000024163 -0.000029025 12 1 -0.000044894 0.000069920 0.000066446 13 1 -0.000302449 -0.000004459 -0.000046577 14 1 -0.000252816 0.000126866 -0.000119783 15 1 0.000205769 -0.000077033 0.000057182 16 1 -0.000192633 0.000070153 -0.000030478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286038 RMS 0.000416909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001239331 RMS 0.000190208 Search for a local minimum. Step number 13 out of a maximum of 78 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 9 10 11 12 13 DE= -7.24D-05 DEPred=-1.05D-05 R= 6.90D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.5606D+00 4.0920D-01 Trust test= 6.90D+00 RLast= 1.36D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00304 0.02152 0.02156 0.02158 Eigenvalues --- 0.02182 0.02827 0.03489 0.05045 0.05449 Eigenvalues --- 0.05456 0.06382 0.06667 0.09964 0.10400 Eigenvalues --- 0.13138 0.13237 0.15773 0.15947 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21991 0.22036 Eigenvalues --- 0.22714 0.22910 0.33636 0.33724 0.35480 Eigenvalues --- 0.37155 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37247 0.37261 0.39539 0.46417 0.46493 Eigenvalues --- 0.48523 0.71142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.67970664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.60229 1.42423 -1.71525 0.29489 0.39384 Iteration 1 RMS(Cart)= 0.00459684 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93302 0.00124 0.00132 0.00212 0.00344 2.93646 R2 2.85432 -0.00019 0.00258 -0.00164 0.00094 2.85526 R3 2.05004 -0.00010 -0.00043 -0.00004 -0.00047 2.04957 R4 2.05136 -0.00016 -0.00039 -0.00023 -0.00062 2.05074 R5 2.85424 -0.00017 0.00225 -0.00150 0.00075 2.85499 R6 2.05005 -0.00010 -0.00040 -0.00006 -0.00047 2.04958 R7 2.05134 -0.00015 -0.00048 -0.00013 -0.00061 2.05073 R8 2.48753 0.00001 0.00011 -0.00012 -0.00001 2.48752 R9 2.03258 0.00009 0.00016 -0.00001 0.00016 2.03273 R10 2.02856 -0.00002 0.00003 -0.00005 -0.00002 2.02853 R11 2.03112 -0.00003 -0.00012 0.00001 -0.00012 2.03101 R12 2.48763 -0.00006 -0.00001 -0.00006 -0.00007 2.48755 R13 2.02856 -0.00002 0.00004 -0.00006 -0.00002 2.02853 R14 2.03114 -0.00003 -0.00016 0.00003 -0.00012 2.03102 R15 2.03255 0.00010 0.00013 0.00004 0.00017 2.03271 A1 1.96229 -0.00013 -0.00042 -0.00047 -0.00088 1.96141 A2 1.90066 -0.00006 -0.00043 -0.00062 -0.00105 1.89961 A3 1.89192 -0.00008 -0.00030 -0.00037 -0.00066 1.89126 A4 1.90943 0.00007 -0.00061 0.00041 -0.00019 1.90924 A5 1.91585 0.00012 -0.00050 0.00121 0.00073 1.91659 A6 1.88189 0.00007 0.00234 -0.00018 0.00217 1.88405 A7 1.96170 0.00006 -0.00084 0.00037 -0.00046 1.96123 A8 1.90077 -0.00014 -0.00086 -0.00041 -0.00128 1.89949 A9 1.89201 -0.00009 -0.00014 -0.00056 -0.00070 1.89131 A10 1.90941 0.00005 -0.00032 0.00025 -0.00005 1.90936 A11 1.91626 0.00002 -0.00019 0.00053 0.00035 1.91661 A12 1.88192 0.00011 0.00245 -0.00021 0.00225 1.88416 A13 2.17226 -0.00014 -0.00134 0.00031 -0.00103 2.17123 A14 2.02461 0.00010 0.00047 -0.00008 0.00039 2.02500 A15 2.08628 0.00003 0.00086 -0.00023 0.00063 2.08691 A16 2.12722 -0.00003 -0.00008 -0.00009 -0.00016 2.12706 A17 2.12705 -0.00005 -0.00022 -0.00018 -0.00039 2.12666 A18 2.02884 0.00009 0.00031 0.00030 0.00062 2.02946 A19 2.12731 -0.00005 -0.00006 -0.00017 -0.00022 2.12710 A20 2.12704 -0.00005 -0.00027 -0.00012 -0.00038 2.12665 A21 2.02882 0.00009 0.00030 0.00030 0.00060 2.02943 A22 2.17205 -0.00010 -0.00147 0.00047 -0.00099 2.17105 A23 2.02484 0.00007 0.00053 -0.00021 0.00033 2.02517 A24 2.08625 0.00003 0.00093 -0.00027 0.00067 2.08692 D1 1.11987 -0.00002 -0.00350 -0.00291 -0.00641 1.11346 D2 -3.04460 -0.00001 -0.00503 -0.00263 -0.00766 -3.05226 D3 -1.00144 -0.00001 -0.00266 -0.00342 -0.00608 -1.00752 D4 -3.04426 -0.00005 -0.00483 -0.00312 -0.00796 -3.05221 D5 -0.92554 -0.00005 -0.00636 -0.00284 -0.00920 -0.93474 D6 1.11761 -0.00004 -0.00399 -0.00363 -0.00762 1.10999 D7 -1.00125 -0.00004 -0.00245 -0.00388 -0.00632 -1.00757 D8 1.11747 -0.00003 -0.00397 -0.00360 -0.00757 1.10990 D9 -3.12257 -0.00003 -0.00160 -0.00439 -0.00598 -3.12855 D10 1.90879 0.00002 0.00239 -0.00346 -0.00107 1.90772 D11 -1.22317 -0.00001 0.00170 -0.00310 -0.00140 -1.22458 D12 -0.20525 0.00013 0.00364 -0.00266 0.00097 -0.20428 D13 2.94597 0.00010 0.00295 -0.00230 0.00064 2.94661 D14 -2.26698 -0.00007 0.00141 -0.00340 -0.00198 -2.26897 D15 0.88424 -0.00010 0.00072 -0.00304 -0.00231 0.88192 D16 1.90981 -0.00003 0.00146 -0.00127 0.00020 1.91001 D17 -1.22345 0.00003 0.00254 -0.00106 0.00148 -1.22196 D18 -0.20396 0.00008 0.00333 -0.00117 0.00216 -0.20180 D19 2.94597 0.00013 0.00441 -0.00096 0.00344 2.94941 D20 -2.26596 -0.00010 0.00061 -0.00137 -0.00075 -2.26671 D21 0.88397 -0.00004 0.00168 -0.00116 0.00053 0.88450 D22 -3.13293 0.00028 0.00343 0.00182 0.00525 -3.12768 D23 0.02203 -0.00023 -0.00388 -0.00058 -0.00446 0.01757 D24 0.00005 0.00022 0.00232 0.00160 0.00392 0.00397 D25 -3.12818 -0.00029 -0.00500 -0.00079 -0.00579 -3.13396 D26 -3.12328 -0.00026 -0.00537 0.00006 -0.00531 -3.12859 D27 0.00836 -0.00023 -0.00466 -0.00031 -0.00497 0.00339 D28 0.01274 0.00024 0.00367 0.00143 0.00510 0.01784 D29 -3.13880 0.00027 0.00438 0.00106 0.00544 -3.13336 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.012341 0.001800 NO RMS Displacement 0.004599 0.001200 NO Predicted change in Energy=-1.234088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205887 1.374037 -0.132482 2 6 0 0.807516 0.645061 0.792849 3 6 0 0.656972 1.048350 2.241020 4 6 0 0.178450 0.265750 3.185106 5 6 0 0.488445 3.532458 -1.191620 6 6 0 0.011907 2.868954 -0.159404 7 1 0 -0.110019 0.978003 -1.137617 8 1 0 0.659422 -0.425329 0.699733 9 1 0 0.961267 2.050605 2.485906 10 1 0 0.077523 0.599024 4.200510 11 1 0 0.638005 4.595041 -1.162418 12 1 0 -0.240325 3.399103 0.741916 13 1 0 0.745366 3.040906 -2.112215 14 1 0 -0.129905 -0.743745 2.982740 15 1 0 -1.208858 1.154727 0.219117 16 1 0 1.810884 0.875088 0.449343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553908 0.000000 3 C 2.546391 1.510795 0.000000 4 C 3.518865 2.502498 1.316338 0.000000 5 C 2.502529 3.518094 4.240543 5.470211 0.000000 6 C 1.510938 2.546660 3.081029 4.241481 1.316357 7 H 1.084587 2.163197 3.465315 4.390496 2.624179 8 H 2.163113 1.084591 2.132439 2.624119 4.389821 9 H 2.945496 2.205818 1.075676 2.070602 3.992950 10 H 4.410871 3.485277 2.092189 1.073453 6.152150 11 H 3.485368 4.410686 4.915564 6.152636 1.073454 12 H 2.206049 2.947086 2.928907 3.995304 2.070616 13 H 2.757296 3.766077 4.788397 6.007038 1.074768 14 H 3.767675 2.757382 2.093066 1.074762 6.007790 15 H 1.085205 2.157473 2.753312 3.392933 3.244167 16 H 2.157507 1.085199 2.138139 3.243538 3.391639 6 7 8 9 10 6 C 0.000000 7 H 2.132477 0.000000 8 H 3.465500 2.436645 0.000000 9 H 2.927225 3.927855 3.067861 0.000000 10 H 4.915866 5.354847 3.693689 2.414116 0.000000 11 H 2.092227 3.693659 5.354641 4.459700 6.711430 12 H 1.075666 3.067792 3.929072 2.510732 4.461316 13 H 2.093084 2.436616 4.464217 4.708506 6.801419 14 H 4.790070 4.465663 2.436502 3.040705 1.824559 15 H 2.138251 1.754823 2.493599 3.263491 4.220790 16 H 2.753614 2.493773 1.754892 2.500255 4.141498 11 12 13 14 15 11 H 0.000000 12 H 2.414171 0.000000 13 H 1.824547 3.040717 0.000000 14 H 6.802547 4.711334 6.406891 0.000000 15 H 4.141896 2.499720 3.579354 3.522207 0.000000 16 H 4.220364 3.265534 3.519614 3.578460 3.041389 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 -0.596581 0.747019 -0.498094 2 6 0 0.596489 0.747005 0.497503 3 6 0 1.510940 -0.439130 0.299096 4 6 0 2.728260 -0.365073 -0.196277 5 6 0 -2.727744 -0.365019 0.197728 6 6 0 -1.511310 -0.439113 -0.299860 7 1 0 -1.161768 1.663436 -0.367431 8 1 0 1.161652 1.663422 0.366707 9 1 0 1.110464 -1.396413 0.582482 10 1 0 3.339222 -1.237285 -0.331449 11 1 0 -3.339338 -1.236933 0.331970 12 1 0 -1.112015 -1.396186 -0.585577 13 1 0 -3.165536 0.572588 0.488174 14 1 0 3.167033 0.572640 -0.484870 15 1 0 -0.199161 0.740316 -1.507887 16 1 0 0.199122 0.740273 1.507310 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9449040 1.6559176 1.5525329 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 216.4626309461 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) = -231.691528285 A.U. after 9 cycles Convg = 0.4432D-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 -0.000278231 0.000859138 -0.000343179 2 6 0.000294984 -0.000113028 0.000858371 3 6 0.000043497 -0.000088109 -0.000489293 4 6 -0.000027804 0.000007770 0.000090901 5 6 -0.000063305 0.000094157 -0.000035911 6 6 -0.000063675 -0.000546334 0.000023284 7 1 0.000035715 -0.000070574 0.000004180 8 1 -0.000018652 -0.000017324 -0.000059236 9 1 -0.000003721 -0.000016189 0.000035445 10 1 0.000007227 -0.000000803 -0.000008872 11 1 0.000034388 -0.000015380 0.000021307 12 1 0.000016482 0.000022743 -0.000014124 13 1 0.000016560 -0.000009616 0.000003408 14 1 0.000006139 -0.000010842 -0.000003095 15 1 0.000013001 -0.000080112 0.000006300 16 1 -0.000012604 -0.000015497 -0.000089486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859138 RMS 0.000222478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000507015 RMS 0.000100347 Search for a local minimum. Step number 14 out of a maximum of 78 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 9 10 11 12 13 14 DE= -1.01D-05 DEPred=-1.23D-05 R= 8.18D-01 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.5606D+00 8.2047D-02 Trust test= 8.18D-01 RLast= 2.73D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00290 0.02153 0.02156 0.02158 Eigenvalues --- 0.02176 0.03515 0.04484 0.05049 0.05387 Eigenvalues --- 0.05463 0.05842 0.06673 0.09649 0.09961 Eigenvalues --- 0.13147 0.13232 0.15691 0.15944 0.16000 Eigenvalues --- 0.16000 0.16002 0.16105 0.21775 0.21998 Eigenvalues --- 0.22106 0.22930 0.31394 0.33722 0.34214 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37247 0.37253 0.39365 0.46413 0.46493 Eigenvalues --- 0.47228 0.71635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.12259450D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04105 0.00603 -0.10347 0.07788 -0.02149 Iteration 1 RMS(Cart)= 0.00120036 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93646 0.00051 0.00068 0.00078 0.00146 2.93792 R2 2.85526 -0.00046 0.00016 -0.00101 -0.00085 2.85441 R3 2.04957 0.00003 -0.00009 0.00009 -0.00001 2.04957 R4 2.05074 0.00001 -0.00012 0.00004 -0.00008 2.05067 R5 2.85499 -0.00039 0.00013 -0.00087 -0.00074 2.85425 R6 2.04958 0.00002 -0.00009 0.00009 -0.00001 2.04957 R7 2.05073 0.00001 -0.00012 0.00006 -0.00005 2.05067 R8 2.48752 0.00006 -0.00004 0.00015 0.00011 2.48763 R9 2.03273 -0.00001 0.00004 -0.00002 0.00002 2.03275 R10 2.02853 -0.00001 -0.00001 -0.00002 -0.00003 2.02850 R11 2.03101 0.00001 -0.00002 0.00003 0.00000 2.03101 R12 2.48755 0.00004 -0.00004 0.00009 0.00005 2.48761 R13 2.02853 -0.00001 0.00000 -0.00003 -0.00003 2.02850 R14 2.03102 0.00001 -0.00003 0.00002 -0.00001 2.03101 R15 2.03271 0.00000 0.00004 -0.00001 0.00003 2.03275 A1 1.96141 0.00002 -0.00019 0.00020 0.00001 1.96142 A2 1.89961 -0.00006 -0.00014 -0.00059 -0.00073 1.89888 A3 1.89126 -0.00005 -0.00010 -0.00045 -0.00055 1.89071 A4 1.90924 0.00004 -0.00003 0.00047 0.00044 1.90969 A5 1.91659 0.00004 0.00008 0.00048 0.00056 1.91715 A6 1.88405 0.00000 0.00040 -0.00014 0.00025 1.88431 A7 1.96123 0.00004 -0.00017 0.00034 0.00017 1.96140 A8 1.89949 -0.00005 -0.00017 -0.00048 -0.00065 1.89884 A9 1.89131 -0.00006 -0.00011 -0.00054 -0.00064 1.89067 A10 1.90936 0.00003 0.00000 0.00039 0.00039 1.90975 A11 1.91661 0.00004 0.00006 0.00048 0.00054 1.91715 A12 1.88416 0.00000 0.00040 -0.00023 0.00017 1.88434 A13 2.17123 0.00006 -0.00019 0.00025 0.00006 2.17129 A14 2.02500 0.00001 0.00007 0.00015 0.00021 2.02522 A15 2.08691 -0.00007 0.00012 -0.00039 -0.00027 2.08664 A16 2.12706 0.00000 -0.00004 -0.00002 -0.00006 2.12700 A17 2.12666 0.00000 -0.00008 0.00000 -0.00007 2.12659 A18 2.02946 0.00001 0.00012 0.00002 0.00014 2.02960 A19 2.12710 -0.00001 -0.00005 -0.00004 -0.00009 2.12700 A20 2.12665 0.00000 -0.00007 0.00000 -0.00007 2.12659 A21 2.02943 0.00001 0.00012 0.00005 0.00016 2.02959 A22 2.17105 0.00007 -0.00016 0.00030 0.00013 2.17119 A23 2.02517 -0.00001 0.00004 0.00009 0.00013 2.02530 A24 2.08692 -0.00007 0.00013 -0.00038 -0.00026 2.08666 D1 1.11346 -0.00001 0.00009 -0.00178 -0.00169 1.11177 D2 -3.05226 0.00002 -0.00014 -0.00140 -0.00153 -3.05379 D3 -1.00752 -0.00004 0.00020 -0.00223 -0.00203 -1.00956 D4 -3.05221 0.00002 -0.00017 -0.00146 -0.00163 -3.05384 D5 -0.93474 0.00005 -0.00039 -0.00107 -0.00147 -0.93621 D6 1.10999 -0.00001 -0.00006 -0.00191 -0.00197 1.10802 D7 -1.00757 -0.00003 0.00017 -0.00220 -0.00203 -1.00960 D8 1.10990 -0.00001 -0.00005 -0.00182 -0.00187 1.10803 D9 -3.12855 -0.00007 0.00028 -0.00265 -0.00237 -3.13092 D10 1.90772 0.00000 0.00034 -0.00017 0.00017 1.90788 D11 -1.22458 0.00001 0.00052 -0.00010 0.00042 -1.22415 D12 -0.20428 0.00003 0.00066 0.00011 0.00078 -0.20350 D13 2.94661 0.00004 0.00084 0.00019 0.00103 2.94765 D14 -2.26897 -0.00002 0.00015 -0.00028 -0.00013 -2.26910 D15 0.88192 -0.00002 0.00033 -0.00021 0.00012 0.88205 D16 1.91001 0.00001 0.00019 0.00037 0.00055 1.91056 D17 -1.22196 0.00000 0.00032 0.00003 0.00035 -1.22161 D18 -0.20180 0.00002 0.00051 0.00049 0.00099 -0.20081 D19 2.94941 0.00002 0.00064 0.00015 0.00079 2.95020 D20 -2.26671 -0.00002 -0.00002 0.00024 0.00023 -2.26648 D21 0.88450 -0.00003 0.00011 -0.00009 0.00002 0.88452 D22 -3.12768 -0.00001 0.00014 -0.00041 -0.00026 -3.12794 D23 0.01757 0.00000 0.00017 -0.00046 -0.00029 0.01728 D24 0.00397 0.00000 0.00001 -0.00006 -0.00005 0.00393 D25 -3.13396 0.00001 0.00003 -0.00011 -0.00007 -3.13404 D26 -3.12859 0.00004 0.00042 0.00055 0.00097 -3.12762 D27 0.00339 0.00003 0.00023 0.00048 0.00071 0.00410 D28 0.01784 -0.00001 -0.00011 0.00004 -0.00007 0.01777 D29 -3.13336 -0.00002 -0.00030 -0.00003 -0.00033 -3.13370 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003593 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.068951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206050 1.373954 -0.133306 2 6 0 0.807315 0.644481 0.792975 3 6 0 0.657248 1.048527 2.240577 4 6 0 0.178791 0.266585 3.185326 5 6 0 0.488251 3.532820 -1.190860 6 6 0 0.011241 2.868506 -0.159348 7 1 0 -0.108714 0.977887 -1.138282 8 1 0 0.658057 -0.425751 0.699944 9 1 0 0.961932 2.050770 2.485071 10 1 0 0.078451 0.600498 4.200560 11 1 0 0.638205 4.595299 -1.160517 12 1 0 -0.241479 3.398232 0.742104 13 1 0 0.746002 3.041848 -2.111527 14 1 0 -0.130054 -0.742879 2.983546 15 1 0 -1.208991 1.153571 0.217584 16 1 0 1.810556 0.873685 0.448638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554682 0.000000 3 C 2.546861 1.510405 0.000000 4 C 3.519614 2.502237 1.316398 0.000000 5 C 2.502235 3.518509 4.239697 5.469466 0.000000 6 C 1.510490 2.546948 3.080469 4.240862 1.316384 7 H 1.084583 2.163336 3.465310 4.391149 2.624274 8 H 2.163312 1.084587 2.132380 2.624147 4.390245 9 H 2.945871 2.205616 1.075687 2.070504 3.991655 10 H 4.411527 3.484941 2.092193 1.073437 6.150923 11 H 3.484967 4.410634 4.914000 6.151031 1.073438 12 H 2.205742 2.947151 2.928181 3.994142 2.070500 13 H 2.757106 3.766598 4.787694 6.006702 1.074764 14 H 3.768491 2.757178 2.093080 1.074764 6.007459 15 H 1.085165 2.157716 2.754339 3.394138 3.244252 16 H 2.157690 1.085170 2.138162 3.243561 3.392262 6 7 8 9 10 6 C 0.000000 7 H 2.132403 0.000000 8 H 3.465384 2.436639 0.000000 9 H 2.926680 3.927601 3.067927 0.000000 10 H 4.914996 5.355436 3.693704 2.413863 0.000000 11 H 2.092184 3.693785 5.354685 4.457548 6.709166 12 H 1.075683 3.067825 3.928585 2.510336 4.459887 13 H 2.093066 2.436735 4.465013 4.707183 6.800608 14 H 4.789557 4.466650 2.436499 3.040623 1.824626 15 H 2.138235 1.754950 2.492548 3.264870 4.222263 16 H 2.754359 2.492543 1.754977 2.500550 4.141466 11 12 13 14 15 11 H 0.000000 12 H 2.413873 0.000000 13 H 1.824623 3.040615 0.000000 14 H 6.801443 4.710125 6.407137 0.000000 15 H 4.142076 2.499941 3.579434 3.522950 0.000000 16 H 4.220687 3.266544 3.519752 3.578408 3.041281 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 -0.597256 0.747684 -0.497928 2 6 0 0.596998 0.747328 0.497457 3 6 0 1.510566 -0.439009 0.299161 4 6 0 2.727955 -0.365727 -0.196316 5 6 0 -2.727290 -0.365886 0.197843 6 6 0 -1.511002 -0.438746 -0.300356 7 1 0 -1.162290 1.663942 -0.365532 8 1 0 1.162066 1.663650 0.365617 9 1 0 1.109859 -1.396135 0.582793 10 1 0 3.338423 -1.238315 -0.331171 11 1 0 -3.337854 -1.238463 0.332337 12 1 0 -1.111357 -1.395468 -0.586816 13 1 0 -3.165471 0.571199 0.489371 14 1 0 3.167102 0.571702 -0.485271 15 1 0 -0.199889 0.742495 -1.507709 16 1 0 0.199588 0.741525 1.507222 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9376735 1.6562989 1.5527164 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 216.4638947404 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) = -231.691529797 A.U. after 8 cycles Convg = 0.3789D-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 -0.000080180 0.000468344 -0.000120798 2 6 0.000074321 0.000011987 0.000443123 3 6 0.000022619 -0.000087386 -0.000266594 4 6 -0.000010554 0.000040747 0.000018670 5 6 0.000001423 0.000046382 0.000014437 6 6 -0.000035175 -0.000327764 0.000007801 7 1 -0.000005524 -0.000040579 -0.000008271 8 1 0.000012565 -0.000019904 -0.000030499 9 1 0.000004164 -0.000019661 0.000010966 10 1 -0.000003720 -0.000005508 -0.000000342 11 1 -0.000001979 -0.000001033 -0.000007948 12 1 0.000009981 0.000002773 -0.000014257 13 1 0.000003334 0.000004464 -0.000010835 14 1 0.000010185 -0.000012614 0.000010611 15 1 -0.000025240 -0.000042680 -0.000007911 16 1 0.000023778 -0.000017568 -0.000038154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468344 RMS 0.000115864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275311 RMS 0.000055182 Search for a local minimum. Step number 15 out of a maximum of 78 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 9 10 11 12 13 14 15 DE= -1.51D-06 DEPred=-1.07D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 6.59D-03 DXNew= 2.5606D+00 1.9778D-02 Trust test= 1.41D+00 RLast= 6.59D-03 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00298 0.02142 0.02156 0.02173 Eigenvalues --- 0.02190 0.03545 0.04954 0.05090 0.05442 Eigenvalues --- 0.05466 0.06125 0.06673 0.08363 0.09957 Eigenvalues --- 0.13146 0.13242 0.15763 0.15825 0.15998 Eigenvalues --- 0.16000 0.16002 0.16096 0.21818 0.22047 Eigenvalues --- 0.22087 0.22789 0.26821 0.33721 0.33792 Eigenvalues --- 0.35745 0.37157 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37248 0.37316 0.39584 0.46481 Eigenvalues --- 0.46522 0.71691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.45446629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94571 -0.94727 -0.04848 0.06449 -0.01445 Iteration 1 RMS(Cart)= 0.00067211 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93792 0.00023 0.00095 0.00023 0.00118 2.93910 R2 2.85441 -0.00028 -0.00106 -0.00011 -0.00117 2.85324 R3 2.04957 0.00002 0.00007 -0.00001 0.00006 2.04963 R4 2.05067 0.00003 0.00002 0.00006 0.00009 2.05075 R5 2.85425 -0.00024 -0.00091 -0.00013 -0.00104 2.85322 R6 2.04957 0.00002 0.00007 -0.00001 0.00006 2.04963 R7 2.05067 0.00003 0.00004 0.00005 0.00009 2.05077 R8 2.48763 0.00001 0.00011 -0.00009 0.00002 2.48765 R9 2.03275 -0.00001 0.00000 -0.00001 -0.00001 2.03274 R10 2.02850 0.00000 -0.00003 0.00001 -0.00001 2.02849 R11 2.03101 0.00001 0.00002 0.00000 0.00002 2.03103 R12 2.48761 0.00003 0.00005 0.00005 0.00010 2.48770 R13 2.02850 0.00000 -0.00003 0.00002 -0.00001 2.02849 R14 2.03101 0.00001 0.00001 0.00001 0.00002 2.03103 R15 2.03275 -0.00001 0.00001 -0.00001 0.00000 2.03275 A1 1.96142 0.00000 0.00012 -0.00008 0.00004 1.96146 A2 1.89888 -0.00002 -0.00056 0.00007 -0.00048 1.89840 A3 1.89071 -0.00001 -0.00047 0.00013 -0.00034 1.89037 A4 1.90969 0.00002 0.00050 0.00000 0.00050 1.91019 A5 1.91715 0.00002 0.00049 -0.00004 0.00045 1.91760 A6 1.88431 -0.00001 -0.00012 -0.00008 -0.00020 1.88411 A7 1.96140 0.00001 0.00028 -0.00008 0.00019 1.96160 A8 1.89884 -0.00001 -0.00047 0.00005 -0.00041 1.89843 A9 1.89067 -0.00001 -0.00055 0.00020 -0.00034 1.89033 A10 1.90975 0.00001 0.00043 0.00000 0.00043 1.91018 A11 1.91715 0.00001 0.00047 -0.00013 0.00034 1.91749 A12 1.88434 -0.00001 -0.00020 -0.00004 -0.00024 1.88410 A13 2.17129 0.00005 0.00024 0.00008 0.00032 2.17161 A14 2.02522 -0.00001 0.00016 -0.00012 0.00004 2.02525 A15 2.08664 -0.00004 -0.00039 0.00004 -0.00036 2.08629 A16 2.12700 0.00000 -0.00004 0.00001 -0.00002 2.12697 A17 2.12659 0.00001 -0.00001 0.00006 0.00006 2.12664 A18 2.02960 -0.00001 0.00005 -0.00008 -0.00003 2.02956 A19 2.12700 0.00000 -0.00006 0.00004 -0.00002 2.12698 A20 2.12659 0.00001 -0.00001 0.00006 0.00005 2.12664 A21 2.02959 -0.00001 0.00007 -0.00011 -0.00004 2.02955 A22 2.17119 0.00006 0.00031 0.00009 0.00041 2.17159 A23 2.02530 -0.00002 0.00007 -0.00010 -0.00003 2.02527 A24 2.08666 -0.00004 -0.00039 0.00001 -0.00038 2.08629 D1 1.11177 0.00000 -0.00036 -0.00026 -0.00062 1.11115 D2 -3.05379 0.00001 0.00004 -0.00028 -0.00024 -3.05403 D3 -1.00956 -0.00002 -0.00075 -0.00018 -0.00094 -1.01049 D4 -3.05384 0.00001 -0.00003 -0.00026 -0.00029 -3.05413 D5 -0.93621 0.00003 0.00037 -0.00028 0.00009 -0.93612 D6 1.10802 0.00000 -0.00043 -0.00018 -0.00061 1.10742 D7 -1.00960 -0.00002 -0.00073 -0.00024 -0.00097 -1.01057 D8 1.10803 0.00000 -0.00033 -0.00026 -0.00060 1.10743 D9 -3.13092 -0.00003 -0.00113 -0.00017 -0.00129 -3.13222 D10 1.90788 0.00000 0.00062 0.00041 0.00104 1.90892 D11 -1.22415 0.00000 0.00069 0.00029 0.00098 -1.22317 D12 -0.20350 0.00001 0.00090 0.00037 0.00127 -0.20223 D13 2.94765 0.00001 0.00097 0.00024 0.00122 2.94886 D14 -2.26910 0.00000 0.00045 0.00050 0.00095 -2.26816 D15 0.88205 0.00000 0.00052 0.00037 0.00089 0.88294 D16 1.91056 0.00000 0.00046 0.00000 0.00046 1.91103 D17 -1.22161 0.00000 0.00022 0.00023 0.00045 -1.22116 D18 -0.20081 0.00000 0.00057 -0.00001 0.00056 -0.20025 D19 2.95020 0.00000 0.00033 0.00022 0.00055 2.95075 D20 -2.26648 0.00000 0.00028 0.00012 0.00039 -2.26609 D21 0.88452 0.00000 0.00004 0.00035 0.00039 0.88491 D22 -3.12794 0.00000 -0.00005 0.00034 0.00029 -3.12765 D23 0.01728 0.00001 -0.00032 0.00080 0.00048 0.01776 D24 0.00393 0.00000 0.00020 0.00010 0.00030 0.00422 D25 -3.13404 0.00001 -0.00007 0.00056 0.00049 -3.13355 D26 -3.12762 0.00000 0.00050 -0.00087 -0.00037 -3.12800 D27 0.00410 0.00000 0.00043 -0.00074 -0.00032 0.00378 D28 0.01777 0.00000 0.00033 -0.00063 -0.00030 0.01747 D29 -3.13370 0.00000 0.00026 -0.00050 -0.00024 -3.13394 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-5.300170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205937 1.374220 -0.133730 2 6 0 0.807231 0.644173 0.793362 3 6 0 0.657262 1.048316 2.240374 4 6 0 0.178796 0.266866 3.185542 5 6 0 0.488001 3.533173 -1.190762 6 6 0 0.011430 2.868143 -0.159444 7 1 0 -0.107958 0.977730 -1.138513 8 1 0 0.657386 -0.425976 0.699963 9 1 0 0.962028 2.050558 2.484745 10 1 0 0.078390 0.601361 4.200570 11 1 0 0.637619 4.595677 -1.159878 12 1 0 -0.240851 3.397623 0.742276 13 1 0 0.745641 3.042821 -2.111806 14 1 0 -0.129832 -0.742803 2.984400 15 1 0 -1.209014 1.153402 0.216639 16 1 0 1.810570 0.872748 0.448745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555306 0.000000 3 C 2.547096 1.509856 0.000000 4 C 3.520202 2.501962 1.316409 0.000000 5 C 2.501988 3.519230 4.239795 5.469589 0.000000 6 C 1.509872 2.546994 3.080259 4.240705 1.316435 7 H 1.084617 2.163556 3.465173 4.391470 2.624536 8 H 2.163580 1.084618 2.132230 2.624344 4.390717 9 H 2.945842 2.205143 1.075681 2.070296 3.991516 10 H 4.411838 3.484553 2.092183 1.073430 6.150590 11 H 3.484587 4.411156 4.913845 6.150756 1.073430 12 H 2.205167 2.946620 2.927482 3.993406 2.070322 13 H 2.757265 3.767932 4.788250 6.007423 1.074777 14 H 3.769658 2.757252 2.093131 1.074775 6.008134 15 H 1.085211 2.158047 2.754910 3.395047 3.244063 16 H 2.158020 1.085218 2.137962 3.243430 3.393381 6 7 8 9 10 6 C 0.000000 7 H 2.132250 0.000000 8 H 3.465120 2.436418 0.000000 9 H 2.926400 3.927318 3.067813 0.000000 10 H 4.914520 5.355576 3.693902 2.413513 0.000000 11 H 2.092213 3.694033 5.355035 4.457146 6.708331 12 H 1.075683 3.067720 3.927916 2.509522 4.458789 13 H 2.093154 2.437321 4.466138 4.707408 6.800885 14 H 4.789848 4.467564 2.436955 3.040507 1.824611 15 H 2.138050 1.754885 2.492285 3.265366 4.223016 16 H 2.754705 2.492220 1.754887 2.500512 4.141292 11 12 13 14 15 11 H 0.000000 12 H 2.413552 0.000000 13 H 1.824608 3.040531 0.000000 14 H 6.801720 4.709838 6.408488 0.000000 15 H 4.141752 2.500031 3.579418 3.524306 0.000000 16 H 4.221810 3.266418 3.521323 3.578368 3.041468 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 -0.597779 0.747722 -0.497771 2 6 0 0.597510 0.747345 0.497348 3 6 0 1.510550 -0.438710 0.299115 4 6 0 2.727957 -0.366056 -0.196441 5 6 0 -2.727412 -0.366246 0.197700 6 6 0 -1.510864 -0.438412 -0.300097 7 1 0 -1.162396 1.664178 -0.364697 8 1 0 1.162211 1.663844 0.364919 9 1 0 1.109767 -1.395769 0.582839 10 1 0 3.337911 -1.238978 -0.331401 11 1 0 -3.337550 -1.239164 0.331859 12 1 0 -1.110855 -1.395104 -0.586151 13 1 0 -3.166264 0.570564 0.489149 14 1 0 3.167721 0.571156 -0.485204 15 1 0 -0.200612 0.743212 -1.507683 16 1 0 0.200297 0.742196 1.507247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9384286 1.6562283 1.5525987 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 216.4662220721 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) = -231.691530334 A.U. after 8 cycles Convg = 0.3023D-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 0.000036955 0.000000527 0.000015346 2 6 -0.000004331 -0.000002425 0.000000947 3 6 -0.000011491 0.000000777 -0.000008103 4 6 -0.000003957 0.000004213 0.000004079 5 6 -0.000014314 -0.000011806 0.000025950 6 6 0.000005988 0.000012037 -0.000023385 7 1 -0.000003339 -0.000001688 -0.000000033 8 1 0.000005735 -0.000003150 -0.000000361 9 1 -0.000001604 0.000000595 -0.000002122 10 1 0.000008617 -0.000006242 0.000004738 11 1 0.000011434 -0.000001296 0.000002350 12 1 -0.000008834 0.000001726 -0.000006147 13 1 -0.000010143 0.000002736 -0.000005250 14 1 -0.000008472 0.000001387 0.000001364 15 1 -0.000002502 0.000001368 0.000000044 16 1 0.000000257 0.000001241 -0.000009416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036955 RMS 0.000009563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028009 RMS 0.000006532 Search for a local minimum. Step number 16 out of a maximum of 78 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 9 10 11 12 13 14 15 16 DE= -5.37D-07 DEPred=-5.30D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.46D-03 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00312 0.02115 0.02159 0.02176 Eigenvalues --- 0.02255 0.03543 0.05054 0.05185 0.05381 Eigenvalues --- 0.05471 0.05886 0.06678 0.08354 0.09962 Eigenvalues --- 0.13141 0.13253 0.15725 0.15842 0.16000 Eigenvalues --- 0.16001 0.16004 0.16098 0.21611 0.21991 Eigenvalues --- 0.22148 0.22331 0.27087 0.33466 0.33723 Eigenvalues --- 0.34832 0.37156 0.37230 0.37230 0.37232 Eigenvalues --- 0.37233 0.37249 0.37283 0.39573 0.46495 Eigenvalues --- 0.46594 0.71792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.67307947D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.72403 0.55414 -0.28352 -0.01028 0.01563 Iteration 1 RMS(Cart)= 0.00016837 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93910 -0.00001 -0.00004 0.00001 -0.00004 2.93907 R2 2.85324 0.00000 -0.00001 -0.00001 -0.00002 2.85323 R3 2.04963 0.00000 0.00001 0.00000 0.00000 2.04963 R4 2.05075 0.00000 -0.00001 0.00002 0.00001 2.05076 R5 2.85322 0.00000 0.00000 -0.00002 -0.00001 2.85320 R6 2.04963 0.00000 0.00001 0.00000 0.00001 2.04964 R7 2.05077 0.00000 -0.00001 0.00002 0.00001 2.05078 R8 2.48765 0.00001 0.00003 -0.00001 0.00002 2.48767 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00001 0.00000 2.02849 R11 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R12 2.48770 -0.00003 -0.00001 -0.00003 -0.00004 2.48766 R13 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R14 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.03275 0.00000 0.00000 -0.00001 0.00000 2.03274 A1 1.96146 0.00002 0.00002 0.00005 0.00007 1.96153 A2 1.89840 0.00000 -0.00002 0.00004 0.00002 1.89841 A3 1.89037 -0.00001 -0.00005 0.00002 -0.00003 1.89034 A4 1.91019 0.00000 0.00002 0.00000 0.00002 1.91021 A5 1.91760 -0.00001 0.00002 -0.00007 -0.00004 1.91756 A6 1.88411 0.00000 0.00001 -0.00004 -0.00003 1.88407 A7 1.96160 -0.00001 0.00002 -0.00005 -0.00003 1.96157 A8 1.89843 0.00001 -0.00001 0.00004 0.00003 1.89845 A9 1.89033 0.00000 -0.00007 0.00004 -0.00003 1.89030 A10 1.91018 0.00000 0.00002 0.00000 0.00002 1.91020 A11 1.91749 0.00001 0.00005 0.00000 0.00004 1.91754 A12 1.88410 0.00000 -0.00001 -0.00002 -0.00003 1.88407 A13 2.17161 0.00001 -0.00001 0.00005 0.00004 2.17165 A14 2.02525 -0.00001 0.00003 -0.00006 -0.00003 2.02523 A15 2.08629 0.00000 -0.00003 0.00001 -0.00002 2.08627 A16 2.12697 0.00000 -0.00001 0.00002 0.00001 2.12699 A17 2.12664 0.00000 -0.00002 0.00003 0.00001 2.12666 A18 2.02956 0.00000 0.00002 -0.00005 -0.00003 2.02954 A19 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12699 A20 2.12664 0.00000 -0.00002 0.00002 0.00001 2.12665 A21 2.02955 0.00000 0.00003 -0.00005 -0.00001 2.02954 A22 2.17159 0.00001 -0.00001 0.00003 0.00003 2.17162 A23 2.02527 0.00000 0.00002 -0.00003 0.00000 2.02526 A24 2.08629 0.00000 -0.00002 0.00000 -0.00002 2.08627 D1 1.11115 0.00000 0.00035 -0.00032 0.00003 1.11118 D2 -3.05403 0.00000 0.00038 -0.00033 0.00005 -3.05398 D3 -1.01049 0.00000 0.00032 -0.00031 0.00001 -1.01048 D4 -3.05413 0.00000 0.00037 -0.00027 0.00010 -3.05402 D5 -0.93612 0.00000 0.00040 -0.00027 0.00013 -0.93599 D6 1.10742 0.00000 0.00034 -0.00026 0.00009 1.10750 D7 -1.01057 0.00000 0.00034 -0.00029 0.00006 -1.01052 D8 1.10743 0.00000 0.00037 -0.00029 0.00008 1.10751 D9 -3.13222 0.00000 0.00031 -0.00027 0.00004 -3.13218 D10 1.90892 0.00000 0.00007 0.00008 0.00015 1.90907 D11 -1.22317 0.00000 0.00011 -0.00001 0.00011 -1.22307 D12 -0.20223 0.00000 0.00007 0.00000 0.00007 -0.20216 D13 2.94886 0.00000 0.00011 -0.00009 0.00003 2.94889 D14 -2.26816 0.00000 0.00004 0.00009 0.00013 -2.26803 D15 0.88294 0.00000 0.00008 0.00000 0.00008 0.88302 D16 1.91103 0.00000 0.00004 -0.00007 -0.00003 1.91100 D17 -1.22116 0.00000 -0.00002 -0.00007 -0.00009 -1.22125 D18 -0.20025 0.00000 0.00003 -0.00009 -0.00005 -0.20030 D19 2.95075 0.00000 -0.00003 -0.00009 -0.00012 2.95063 D20 -2.26609 0.00000 0.00000 -0.00006 -0.00005 -2.26614 D21 0.88491 -0.00001 -0.00006 -0.00006 -0.00012 0.88479 D22 -3.12765 -0.00001 -0.00010 -0.00021 -0.00031 -3.12796 D23 0.01776 -0.00001 -0.00020 -0.00009 -0.00029 0.01747 D24 0.00422 -0.00001 -0.00003 -0.00021 -0.00024 0.00398 D25 -3.13355 -0.00001 -0.00013 -0.00009 -0.00022 -3.13377 D26 -3.12800 0.00001 0.00029 0.00002 0.00031 -3.12769 D27 0.00378 0.00001 0.00024 0.00011 0.00035 0.00413 D28 0.01747 0.00001 0.00015 0.00016 0.00032 0.01778 D29 -3.13394 0.00001 0.00011 0.00025 0.00036 -3.13358 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.938085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3834 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7701 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.3102 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4458 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.8705 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.9513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3911 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.7719 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.3078 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4452 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.8643 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.9508 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.4239 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.0385 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.5354 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8666 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8477 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2854 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8672 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8475 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2849 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.423 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.0393 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.5355 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 63.6642 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.983 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -57.897 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -174.9885 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -53.6357 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 63.4503 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.9016 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 63.4512 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -179.4628 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 109.3731 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -70.0826 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -11.587 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 168.9573 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -129.9557 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 50.5886 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 109.4937 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -69.9673 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -11.4734 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 169.0656 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -129.8374 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 50.7016 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2013 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.0174 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.2421 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.5392 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2211 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.2168 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.0008 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.5613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205937 1.374220 -0.133730 2 6 0 0.807231 0.644173 0.793362 3 6 0 0.657262 1.048316 2.240374 4 6 0 0.178796 0.266866 3.185542 5 6 0 0.488001 3.533173 -1.190762 6 6 0 0.011430 2.868143 -0.159444 7 1 0 -0.107958 0.977730 -1.138513 8 1 0 0.657386 -0.425976 0.699963 9 1 0 0.962028 2.050558 2.484745 10 1 0 0.078390 0.601361 4.200570 11 1 0 0.637619 4.595677 -1.159878 12 1 0 -0.240851 3.397623 0.742276 13 1 0 0.745641 3.042821 -2.111806 14 1 0 -0.129832 -0.742803 2.984400 15 1 0 -1.209014 1.153402 0.216639 16 1 0 1.810570 0.872748 0.448745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555306 0.000000 3 C 2.547096 1.509856 0.000000 4 C 3.520202 2.501962 1.316409 0.000000 5 C 2.501988 3.519230 4.239795 5.469589 0.000000 6 C 1.509872 2.546994 3.080259 4.240705 1.316435 7 H 1.084617 2.163556 3.465173 4.391470 2.624536 8 H 2.163580 1.084618 2.132230 2.624344 4.390717 9 H 2.945842 2.205143 1.075681 2.070296 3.991516 10 H 4.411838 3.484553 2.092183 1.073430 6.150590 11 H 3.484587 4.411156 4.913845 6.150756 1.073430 12 H 2.205167 2.946620 2.927482 3.993406 2.070322 13 H 2.757265 3.767932 4.788250 6.007423 1.074777 14 H 3.769658 2.757252 2.093131 1.074775 6.008134 15 H 1.085211 2.158047 2.754910 3.395047 3.244063 16 H 2.158020 1.085218 2.137962 3.243430 3.393381 6 7 8 9 10 6 C 0.000000 7 H 2.132250 0.000000 8 H 3.465120 2.436418 0.000000 9 H 2.926400 3.927318 3.067813 0.000000 10 H 4.914520 5.355576 3.693902 2.413513 0.000000 11 H 2.092213 3.694033 5.355035 4.457146 6.708331 12 H 1.075683 3.067720 3.927916 2.509522 4.458789 13 H 2.093154 2.437321 4.466138 4.707408 6.800885 14 H 4.789848 4.467564 2.436955 3.040507 1.824611 15 H 2.138050 1.754885 2.492285 3.265366 4.223016 16 H 2.754705 2.492220 1.754887 2.500512 4.141292 11 12 13 14 15 11 H 0.000000 12 H 2.413552 0.000000 13 H 1.824608 3.040531 0.000000 14 H 6.801720 4.709838 6.408488 0.000000 15 H 4.141752 2.500031 3.579418 3.524306 0.000000 16 H 4.221810 3.266418 3.521323 3.578368 3.041468 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 -0.597779 0.747722 -0.497771 2 6 0 0.597510 0.747345 0.497348 3 6 0 1.510550 -0.438710 0.299115 4 6 0 2.727957 -0.366056 -0.196441 5 6 0 -2.727412 -0.366246 0.197700 6 6 0 -1.510864 -0.438412 -0.300097 7 1 0 -1.162396 1.664178 -0.364697 8 1 0 1.162211 1.663844 0.364919 9 1 0 1.109767 -1.395769 0.582839 10 1 0 3.337911 -1.238978 -0.331401 11 1 0 -3.337550 -1.239164 0.331859 12 1 0 -1.110855 -1.395104 -0.586151 13 1 0 -3.166264 0.570564 0.489149 14 1 0 3.167721 0.571156 -0.485204 15 1 0 -0.200612 0.743212 -1.507683 16 1 0 0.200297 0.742196 1.507247 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9384286 1.6562283 1.5525987 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53460 -0.50904 -0.47433 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33532 0.34622 0.36223 0.37546 Alpha virt. eigenvalues -- 0.38048 0.39775 0.45084 0.49784 0.52815 Alpha virt. eigenvalues -- 0.58396 0.61657 0.85083 0.89124 0.94310 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01038 1.02240 1.03405 Alpha virt. eigenvalues -- 1.09216 1.09386 1.11380 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20941 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37778 1.39430 1.41413 1.43199 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63142 1.64854 1.67817 Alpha virt. eigenvalues -- 1.72745 1.76911 1.99124 2.09025 2.35749 Alpha virt. eigenvalues -- 2.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452914 0.249696 -0.089687 0.000615 -0.081043 0.269572 2 C 0.249696 5.452921 0.269561 -0.081025 0.000614 -0.089739 3 C -0.089687 0.269561 5.292897 0.541334 0.000114 0.000238 4 C 0.000615 -0.081025 0.541334 5.196541 0.000000 0.000114 5 C -0.081043 0.000614 0.000114 0.000000 5.196581 0.541293 6 C 0.269572 -0.089739 0.000238 0.000114 0.541293 5.292952 7 H 0.391620 -0.039392 0.003775 -0.000035 0.001126 -0.050735 8 H -0.039389 0.391612 -0.050747 0.001133 -0.000035 0.003777 9 H -0.000607 -0.038319 0.398308 -0.041777 0.000111 0.001730 10 H -0.000067 0.002589 -0.051314 0.396485 0.000000 0.000002 11 H 0.002588 -0.000067 0.000002 0.000000 0.396483 -0.051305 12 H -0.038316 -0.000595 0.001721 0.000110 -0.041780 0.398321 13 H -0.001878 0.000053 0.000000 0.000000 0.399740 -0.054865 14 H 0.000052 -0.001878 -0.054867 0.399742 0.000000 0.000000 15 H 0.382236 -0.048016 -0.000133 0.001355 0.001479 -0.046015 16 H -0.048029 0.382223 -0.046043 0.001472 0.001362 -0.000138 7 8 9 10 11 12 1 C 0.391620 -0.039389 -0.000607 -0.000067 0.002588 -0.038316 2 C -0.039392 0.391612 -0.038319 0.002589 -0.000067 -0.000595 3 C 0.003775 -0.050747 0.398308 -0.051314 0.000002 0.001721 4 C -0.000035 0.001133 -0.041777 0.396485 0.000000 0.000110 5 C 0.001126 -0.000035 0.000111 0.000000 0.396483 -0.041780 6 C -0.050735 0.003777 0.001730 0.000002 -0.051305 0.398321 7 H 0.496386 -0.002239 -0.000032 0.000001 0.000060 0.002159 8 H -0.002239 0.496422 0.002159 0.000060 0.000001 -0.000032 9 H -0.000032 0.002159 0.454054 -0.001997 -0.000002 0.000277 10 H 0.000001 0.000060 -0.001997 0.466168 0.000000 -0.000002 11 H 0.000060 0.000001 -0.000002 0.000000 0.466154 -0.001997 12 H 0.002159 -0.000032 0.000277 -0.000002 -0.001997 0.454061 13 H 0.002309 -0.000002 0.000000 0.000000 -0.021691 0.002279 14 H -0.000002 0.002311 0.002280 -0.021690 0.000000 0.000000 15 H -0.022052 -0.000590 0.000242 -0.000012 -0.000060 -0.000705 16 H -0.000591 -0.022049 -0.000698 -0.000060 -0.000012 0.000241 13 14 15 16 1 C -0.001878 0.000052 0.382236 -0.048029 2 C 0.000053 -0.001878 -0.048016 0.382223 3 C 0.000000 -0.054867 -0.000133 -0.046043 4 C 0.000000 0.399742 0.001355 0.001472 5 C 0.399740 0.000000 0.001479 0.001362 6 C -0.054865 0.000000 -0.046015 -0.000138 7 H 0.002309 -0.000002 -0.022052 -0.000591 8 H -0.000002 0.002311 -0.000590 -0.022049 9 H 0.000000 0.002280 0.000242 -0.000698 10 H 0.000000 -0.021690 -0.000012 -0.000060 11 H -0.021691 0.000000 -0.000060 -0.000012 12 H 0.002279 0.000000 -0.000705 0.000241 13 H 0.469883 0.000000 0.000056 0.000085 14 H 0.000000 0.469883 0.000085 0.000056 15 H 0.000056 0.000085 0.502998 0.003401 16 H 0.000085 0.000056 0.003401 0.503039 Mulliken atomic charges: 1 1 C -0.450278 2 C -0.450238 3 C -0.215162 4 C -0.416064 5 C -0.416047 6 C -0.215203 7 H 0.217642 8 H 0.217609 9 H 0.224269 10 H 0.209838 11 H 0.209846 12 H 0.224257 13 H 0.204031 14 H 0.204028 15 H 0.225731 16 H 0.225740 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006905 2 C -0.006889 3 C 0.009107 4 C -0.002198 5 C -0.002169 6 C 0.009054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8388 YY= -36.5653 ZZ= -41.5255 XY= 0.0026 XZ= -2.1783 YZ= 0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1378 YY= 2.4112 ZZ= -2.5489 XY= 0.0026 XZ= -2.1783 YZ= 0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0205 YYY= -1.6802 ZZZ= -0.0024 XYY= 0.0007 XXY= -0.4867 XXZ= 0.0153 XZZ= -0.0116 YZZ= 1.2951 YYZ= -0.0044 XYZ= -0.7468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4522 YYYY= -147.2829 ZZZZ= -92.3490 XXXY= 0.0422 XXXZ= -35.2060 YYYX= 0.0034 YYYZ= 0.0123 ZZZX= -2.2363 ZZZY= 0.0066 XXYY= -156.3821 XXZZ= -180.4358 YYZZ= -42.6980 XXYZ= 0.0262 YYXZ= -1.9395 ZZXY= -0.0001 N-N= 2.164662220721D+02 E-N=-9.711194318451D+02 KE= 2.312814742541D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||hexadiene opt gauche C2 3||0,1|C,-0.20593655 05,1.3742202615,-0.1337301132|C,0.8072305398,0.6441728262,0.7933623031 |C,0.6572616188,1.0483155583,2.2403744918|C,0.1787964567,0.2668661863, 3.1855420086|C,0.4880005717,3.533173451,-1.190761515|C,0.0114302529,2. 8681425152,-0.1594440025|H,-0.1079578772,0.9777299026,-1.1385130231|H, 0.6573863093,-0.4259760205,0.6999627039|H,0.9620280265,2.0505580692,2. 484744981|H,0.0783897638,0.6013612387,4.2005703229|H,0.6376191159,4.59 56767677,-1.1598781718|H,-0.2408511567,3.3976226414,0.7422755603|H,0.7 456406482,3.0428213994,-2.1118056268|H,-0.1298323302,-0.7428033807,2.9 844004169|H,-1.2090137836,1.1534023069,0.2166391868|H,1.8105703146,0.8 727476369,0.4487445469||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691 5303|RMSD=3.023e-009|RMSF=9.563e-006|Dipole=-0.0014981,-0.0402581,-0.0 302644|Quadrupole=-1.9420628,1.1596232,0.7824396,1.0339454,-1.2084698, 0.797946|PG=C01 [X(C6H10)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 17:07:10 2012.