Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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\anti hexadiene op t.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; ------------------ anti hexadiene opt ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.20725 0.44041 0. C 1.60241 0.44041 0. C 2.29995 0.44076 1.20775 C 1.6023 0.4423 2.41626 C 0.20747 0.43942 -2.41618 C -0.49013 0.44007 -1.20798 H -0.10894 -0.42257 0.54789 H 1.91857 -0.42287 -0.54744 H 3.39963 0.44012 1.20783 H 2.13734 0.44261 3.34288 H -0.3275 0.43875 -3.34284 H -1.58973 0.43989 -1.20816 H 1.27747 0.43958 -2.41615 H 0.5323 0.44316 2.41631 H -0.10894 1.3037 0.5474 H 1.91857 1.30339 -0.54793 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) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -57.6033 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 57.6033 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -57.6054 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 64.7914 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 179.9979 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 57.6054 estimate D2E/DX2 ! ! D8 D(15,1,2,8) -179.9979 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -64.7914 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(15,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 57.5651 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 122.3399 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -57.6414 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 0.207254 0.440415 0.000000 2 6 0 1.602414 0.440415 0.000000 3 6 0 2.299952 0.440755 1.207751 4 6 0 1.602298 0.442296 2.416260 5 6 0 0.207473 0.439419 -2.416182 6 6 0 -0.490128 0.440074 -1.207976 7 1 0 -0.108941 -0.422566 0.547892 8 1 0 1.918566 -0.422866 -0.547444 9 1 0 3.399632 0.440121 1.207831 10 1 0 2.137343 0.442615 3.342881 11 1 0 -0.327503 0.438753 -3.342844 12 1 0 -1.589732 0.439894 -1.208159 13 1 0 1.277473 0.439582 -2.416154 14 1 0 0.532298 0.443157 2.416311 15 1 0 -0.108941 1.303704 0.547405 16 1 0 1.918566 1.303386 -0.547931 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 4.184658 5.029716 0.000000 6 C 1.394829 2.416183 3.690567 4.184894 1.395138 7 H 1.070000 1.993403 2.642632 2.677148 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 2.676483 9 H 3.413229 2.165375 1.099680 2.165806 4.829426 10 H 3.860065 3.385411 2.141313 1.070000 6.073814 11 H 3.385346 3.859946 5.254658 6.073830 1.070000 12 H 2.165365 3.413128 4.578893 4.829645 2.165471 13 H 2.642569 2.437906 3.765389 4.843319 1.070000 14 H 2.438077 2.642672 2.141313 1.070000 4.843400 15 H 1.070000 1.993403 2.642632 2.676375 3.103217 16 H 1.993374 1.070000 1.992989 3.102890 2.676685 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 2.642494 2.304462 0.000000 9 H 4.578904 3.672851 2.453425 0.000000 10 H 5.254894 3.688671 3.991434 2.480285 0.000000 11 H 2.141053 3.990923 3.688017 5.882191 7.125615 12 H 1.099604 2.453629 3.672745 5.543533 5.882437 13 H 2.141053 3.383934 2.155666 4.199622 5.822874 14 H 3.765744 2.156769 3.384609 3.111597 1.853294 15 H 1.993119 1.726270 2.879327 3.673149 3.688082 16 H 2.642494 2.879327 1.726252 2.453871 3.990890 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 5.822984 4.199977 4.889583 0.000000 15 H 3.991233 2.453755 3.384011 2.155119 0.000000 16 H 3.688353 3.672830 2.155786 3.383558 2.304462 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 0.322467 -0.618622 0.000308 2 6 0 -0.322470 0.618523 -0.000006 3 6 0 -1.715881 0.678755 0.000278 4 6 0 -2.465012 -0.498538 -0.000324 5 6 0 2.464893 0.498495 -0.000259 6 6 0 1.716006 -0.678611 0.000024 7 1 0 -0.016799 -1.151847 0.863713 8 1 0 0.017229 1.152364 0.862850 9 1 0 -2.224298 1.653849 0.000665 10 1 0 -3.534019 -0.452438 -0.000165 11 1 0 3.533903 0.452476 -0.000072 12 1 0 2.224479 -1.653589 0.000451 13 1 0 1.970242 1.447294 -0.000662 14 1 0 -1.970433 -1.447374 -0.000946 15 1 0 -0.017178 -1.152482 -0.862557 16 1 0 0.016851 1.151729 -0.863402 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3080234 1.9072747 1.6642929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3850157105 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 442654 trying DSYEV. 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.632389220 A.U. after 11 cycles Convg = 0.4616D-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 -- -11.18013 -11.18004 -11.16040 -11.16036 -11.14442 Alpha occ. eigenvalues -- -11.14422 -1.15189 -1.05266 -0.95554 -0.90332 Alpha occ. eigenvalues -- -0.78302 -0.71786 -0.68044 -0.66726 -0.62228 Alpha occ. eigenvalues -- -0.59623 -0.55420 -0.51673 -0.51427 -0.50541 Alpha occ. eigenvalues -- -0.46247 -0.34678 -0.33170 Alpha virt. eigenvalues -- 0.17294 0.18384 0.27863 0.28446 0.32082 Alpha virt. eigenvalues -- 0.32190 0.33005 0.34409 0.38634 0.38961 Alpha virt. eigenvalues -- 0.39044 0.40429 0.43275 0.54513 0.55934 Alpha virt. eigenvalues -- 0.59834 0.64259 0.87645 0.88755 0.96661 Alpha virt. eigenvalues -- 1.00343 1.00606 1.01706 1.08168 1.08263 Alpha virt. eigenvalues -- 1.09604 1.09727 1.10217 1.12034 1.17011 Alpha virt. eigenvalues -- 1.23921 1.27001 1.27624 1.31502 1.33417 Alpha virt. eigenvalues -- 1.34376 1.38748 1.40743 1.43368 1.46750 Alpha virt. eigenvalues -- 1.48475 1.55083 1.59350 1.62775 1.70788 Alpha virt. eigenvalues -- 1.74446 1.81377 1.99765 2.00406 2.26564 Alpha virt. eigenvalues -- 2.85868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.647131 0.194069 -0.081445 -0.016516 -0.107482 0.243682 2 C 0.194069 5.647343 0.243574 -0.107489 -0.016520 -0.081471 3 C -0.081445 0.243574 5.281208 0.555944 0.000286 0.005287 4 C -0.016516 -0.107489 0.555944 5.240098 -0.000033 0.000286 5 C -0.107482 -0.016520 0.000286 -0.000033 5.240099 0.555903 6 C 0.243682 -0.081471 0.005287 0.000286 0.555903 5.281180 7 H 0.391760 -0.063818 -0.000905 0.001701 0.001704 -0.061476 8 H -0.063812 0.391758 -0.061512 0.001716 0.001696 -0.000921 9 H 0.003131 -0.045218 0.406521 -0.029944 0.000008 -0.000056 10 H 0.000183 0.003399 -0.046488 0.391543 0.000000 -0.000001 11 H 0.003400 0.000183 -0.000001 0.000000 0.391566 -0.046509 12 H -0.045204 0.003131 -0.000056 0.000008 -0.029969 0.406531 13 H -0.001413 -0.001932 0.000232 -0.000009 0.401717 -0.051911 14 H -0.001932 -0.001407 -0.051886 0.401692 -0.000009 0.000232 15 H 0.391749 -0.063815 -0.000915 0.001689 0.001713 -0.061496 16 H -0.063810 0.391735 -0.061499 0.001700 0.001688 -0.000908 7 8 9 10 11 12 1 C 0.391760 -0.063812 0.003131 0.000183 0.003400 -0.045204 2 C -0.063818 0.391758 -0.045218 0.003399 0.000183 0.003131 3 C -0.000905 -0.061512 0.406521 -0.046488 -0.000001 -0.000056 4 C 0.001701 0.001716 -0.029944 0.391543 0.000000 0.000008 5 C 0.001704 0.001696 0.000008 0.000000 0.391566 -0.029969 6 C -0.061476 -0.000921 -0.000056 -0.000001 -0.046509 0.406531 7 H 0.523543 -0.006603 -0.000027 -0.000012 -0.000076 -0.001865 8 H -0.006603 0.523621 -0.001872 -0.000076 -0.000012 -0.000027 9 H -0.000027 -0.001872 0.441966 -0.001319 0.000000 0.000000 10 H -0.000012 -0.000076 -0.001319 0.462583 0.000000 0.000000 11 H -0.000076 -0.000012 0.000000 0.000000 0.462572 -0.001323 12 H -0.001865 -0.000027 0.000000 0.000000 -0.001323 0.441966 13 H 0.000055 -0.000489 0.000009 0.000000 -0.019590 0.001454 14 H -0.000487 0.000054 0.001453 -0.019597 0.000000 0.000009 15 H -0.026938 0.006859 -0.000028 -0.000012 -0.000076 -0.001865 16 H 0.006858 -0.026943 -0.001859 -0.000076 -0.000012 -0.000027 13 14 15 16 1 C -0.001413 -0.001932 0.391749 -0.063810 2 C -0.001932 -0.001407 -0.063815 0.391735 3 C 0.000232 -0.051886 -0.000915 -0.061499 4 C -0.000009 0.401692 0.001689 0.001700 5 C 0.401717 -0.000009 0.001713 0.001688 6 C -0.051911 0.000232 -0.061496 -0.000908 7 H 0.000055 -0.000487 -0.026938 0.006858 8 H -0.000489 0.000054 0.006859 -0.026943 9 H 0.000009 0.001453 -0.000028 -0.001859 10 H 0.000000 -0.019597 -0.000012 -0.000076 11 H -0.019590 0.000000 -0.000076 -0.000012 12 H 0.001454 0.000009 -0.001865 -0.000027 13 H 0.458338 0.000000 0.000055 -0.000485 14 H 0.000000 0.458343 -0.000487 0.000055 15 H 0.000055 -0.000487 0.523625 -0.006605 16 H -0.000485 0.000055 -0.006605 0.523589 Mulliken atomic charges: 1 1 C -0.493490 2 C -0.493523 3 C -0.188345 4 C -0.442387 5 C -0.442367 6 C -0.188352 7 H 0.236589 8 H 0.236563 9 H 0.227236 10 H 0.209874 11 H 0.209878 12 H 0.227237 13 H 0.213969 14 H 0.213968 15 H 0.236549 16 H 0.236600 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020352 2 C -0.020359 3 C 0.038891 4 C -0.018545 5 C -0.018520 6 C 0.038885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 743.0276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0002 Z= 0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3219 YY= -35.8118 ZZ= -42.4364 XY= -1.2538 XZ= 0.0011 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1319 YY= 3.3783 ZZ= -3.2464 XY= -1.2538 XZ= 0.0011 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 0.0010 ZZZ= 0.0020 XYY= -0.0013 XXY= -0.0003 XXZ= 0.0045 XZZ= 0.0021 YZZ= -0.0001 YYZ= -0.0001 XYZ= -0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.3361 YYYY= -162.5364 ZZZZ= -56.6786 XXXY= -5.7901 XXXZ= 0.0055 YYYX= -7.9303 YYYZ= 0.0030 ZZZX= 0.0023 ZZZY= -0.0020 XXYY= -151.0665 XXZZ= -166.9525 YYZZ= -38.4402 XXYZ= 0.0030 YYXZ= 0.0022 ZZXY= -0.5137 N-N= 2.253850157105D+02 E-N=-9.891525145987D+02 KE= 2.317809890941D+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 -0.065826016 0.000054152 0.082486728 2 6 0.065787260 -0.000052801 -0.082571171 3 6 -0.010973582 0.000149885 0.152477990 4 6 0.055827745 -0.000103661 -0.062414188 5 6 -0.055708599 0.000043484 0.062218360 6 6 0.010942099 -0.000107749 -0.152170676 7 1 -0.011105984 -0.008893536 0.014392924 8 1 0.011102694 -0.008902216 -0.014390295 9 1 -0.019038718 0.000000571 -0.000704784 10 1 -0.002856523 0.000009568 0.003300403 11 1 0.002862406 0.000009817 -0.003305992 12 1 0.018984810 0.000010223 0.000713086 13 1 -0.002215702 -0.000009878 -0.006495890 14 1 0.002217105 -0.000006068 0.006481682 15 1 -0.011109560 0.008901640 0.014379082 16 1 0.011110566 0.008896569 -0.014397260 ------------------------------------------------------------------- Cartesian Forces: Max 0.152477990 RMS 0.042182683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113176546 RMS 0.027323512 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=-9.94391814D-02 EMin= 2.14924753D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.09999739 RMS(Int)= 0.00103113 Iteration 2 RMS(Cart)= 0.00151172 RMS(Int)= 0.00003780 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00003779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11318 0.00000 0.13328 0.13328 2.76975 R2 2.63584 0.09834 0.00000 0.11569 0.11569 2.75154 R3 2.02201 0.01782 0.00000 0.02509 0.02509 2.04709 R4 2.02201 0.01782 0.00000 0.02508 0.02508 2.04709 R5 2.63562 0.09844 0.00000 0.11577 0.11577 2.75140 R6 2.02201 0.01783 0.00000 0.02509 0.02509 2.04709 R7 2.02201 0.01783 0.00000 0.02509 0.02509 2.04710 R8 2.63697 -0.07317 0.00000 -0.08624 -0.08624 2.55073 R9 2.07809 -0.01904 0.00000 -0.02895 -0.02895 2.04914 R10 2.02201 0.00143 0.00000 0.00201 0.00201 2.02402 R11 2.02201 -0.00222 0.00000 -0.00312 -0.00312 2.01889 R12 2.63643 -0.07293 0.00000 -0.08587 -0.08587 2.55056 R13 2.02201 0.00143 0.00000 0.00202 0.00202 2.02402 R14 2.02201 -0.00222 0.00000 -0.00312 -0.00312 2.01889 R15 2.07795 -0.01898 0.00000 -0.02886 -0.02886 2.04909 A1 2.09437 -0.01074 0.00000 -0.02029 -0.02021 2.07416 A2 1.87078 0.00634 0.00000 0.01637 0.01637 1.88715 A3 1.87078 0.00634 0.00000 0.01638 0.01638 1.88716 A4 1.87078 0.00236 0.00000 0.00409 0.00418 1.87496 A5 1.87078 0.00236 0.00000 0.00408 0.00417 1.87495 A6 1.87699 -0.00697 0.00000 -0.02270 -0.02279 1.85420 A7 2.09455 -0.01079 0.00000 -0.02040 -0.02031 2.07424 A8 1.87074 0.00635 0.00000 0.01639 0.01639 1.88714 A9 1.87074 0.00635 0.00000 0.01639 0.01639 1.88714 A10 1.87074 0.00238 0.00000 0.00412 0.00421 1.87495 A11 1.87074 0.00238 0.00000 0.00412 0.00421 1.87496 A12 1.87696 -0.00697 0.00000 -0.02271 -0.02280 1.85416 A13 2.09429 0.04143 0.00000 0.08611 0.08611 2.18040 A14 2.09462 -0.02145 0.00000 -0.04492 -0.04492 2.04970 A15 2.09427 -0.01998 0.00000 -0.04118 -0.04118 2.05309 A16 2.09440 0.00119 0.00000 0.00305 0.00305 2.09744 A17 2.09440 0.00596 0.00000 0.01525 0.01525 2.10964 A18 2.09440 -0.00715 0.00000 -0.01829 -0.01829 2.07610 A19 2.09440 0.00119 0.00000 0.00305 0.00305 2.09744 A20 2.09440 0.00597 0.00000 0.01528 0.01528 2.10968 A21 2.09440 -0.00716 0.00000 -0.01833 -0.01833 2.07606 A22 2.09440 0.04142 0.00000 0.08609 0.08609 2.18049 A23 2.09453 -0.02145 0.00000 -0.04493 -0.04493 2.04960 A24 2.09426 -0.01997 0.00000 -0.04116 -0.04116 2.05310 D1 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.00537 0.00093 0.00000 0.00513 0.00508 -1.00029 D3 1.00537 -0.00093 0.00000 -0.00511 -0.00506 1.00031 D4 -1.00540 0.00094 0.00000 0.00514 0.00509 -1.00032 D5 1.13082 0.00187 0.00000 0.01025 0.01015 1.14097 D6 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D7 1.00540 -0.00093 0.00000 -0.00511 -0.00506 1.00035 D8 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D9 -1.13082 -0.00186 0.00000 -0.01023 -0.01013 -1.14095 D10 0.00026 -0.00001 0.00000 -0.00004 -0.00004 0.00022 D11 3.14140 0.00001 0.00000 0.00003 0.00003 3.14144 D12 -2.13593 -0.00288 0.00000 -0.01115 -0.01116 -2.14709 D13 1.00521 -0.00286 0.00000 -0.01107 -0.01109 0.99413 D14 2.13645 0.00287 0.00000 0.01108 0.01109 2.14754 D15 -1.00559 0.00288 0.00000 0.01115 0.01117 -0.99443 D16 -0.00099 0.00001 0.00000 0.00005 0.00005 -0.00095 D17 3.14093 0.00000 0.00000 0.00000 0.00000 3.14092 D18 -2.13722 -0.00286 0.00000 -0.01105 -0.01106 -2.14828 D19 1.00470 -0.00287 0.00000 -0.01110 -0.01111 0.99359 D20 2.13523 0.00288 0.00000 0.01115 0.01116 2.14640 D21 -1.00603 0.00287 0.00000 0.01110 0.01111 -0.99492 D22 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D23 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D24 -0.00026 0.00001 0.00000 0.00005 0.00005 -0.00022 D25 3.14133 0.00001 0.00000 0.00007 0.00007 3.14140 D26 3.14116 0.00002 0.00000 0.00009 0.00009 3.14125 D27 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D28 -0.00044 0.00001 0.00000 0.00006 0.00006 -0.00037 D29 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.113177 0.000450 NO RMS Force 0.027324 0.000300 NO Maximum Displacement 0.281732 0.001800 NO RMS Displacement 0.099588 0.001200 NO Predicted change in Energy=-4.864191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172327 0.440428 -0.021008 2 6 0 1.637413 0.440455 0.021019 3 6 0 2.302978 0.440880 1.315967 4 6 0 1.671986 0.442307 2.509189 5 6 0 0.137755 0.439338 -2.509219 6 6 0 -0.493177 0.439983 -1.316071 7 1 0 -0.180479 -0.425884 0.525357 8 1 0 1.990220 -0.426201 -0.524801 9 1 0 3.387329 0.440246 1.320453 10 1 0 2.238850 0.442577 3.417950 11 1 0 -0.429119 0.438725 -3.417975 12 1 0 -1.577499 0.439824 -1.320536 13 1 0 1.204635 0.439455 -2.565240 14 1 0 0.605104 0.443161 2.565159 15 1 0 -0.180507 1.307098 0.524766 16 1 0 1.990208 1.306762 -0.525370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465689 0.000000 3 C 2.515388 1.455976 0.000000 4 C 2.941238 2.488411 1.349790 0.000000 5 C 2.488452 2.941272 4.395479 5.247695 0.000000 6 C 1.456051 2.515398 3.840066 4.395516 1.349696 7 H 1.083275 2.075965 2.746616 2.849732 3.171520 8 H 2.075955 1.083275 2.058657 3.171857 2.849334 9 H 3.483641 2.179618 1.084361 2.086984 5.022561 10 H 4.012101 3.449764 2.102962 1.071065 6.288556 11 H 3.449801 4.012136 5.465762 6.288555 1.071066 12 H 2.179602 3.483594 4.691402 5.022545 2.086879 13 H 2.745684 2.622219 4.033625 5.095907 1.068350 14 H 2.622129 2.745599 2.107905 1.068349 5.095855 15 H 1.083272 2.075973 2.746640 2.849128 3.171650 16 H 2.075959 1.083279 2.058664 3.171293 2.849502 6 7 8 9 10 6 C 0.000000 7 H 2.058729 0.000000 8 H 2.746571 2.411383 0.000000 9 H 4.691438 3.756543 2.471357 0.000000 10 H 5.465797 3.869685 4.044981 2.391339 0.000000 11 H 2.102880 4.044656 3.869336 6.084240 7.338115 12 H 1.084331 2.471525 3.756570 5.623552 6.084223 13 H 2.107841 3.495590 2.351574 4.456767 6.071917 14 H 4.033631 2.352269 3.496024 3.047963 1.842926 15 H 2.058721 1.732983 2.969507 3.756861 3.869263 16 H 2.746582 2.969507 1.732964 2.471813 4.044553 11 12 13 14 15 11 H 0.000000 12 H 2.391240 0.000000 13 H 1.842908 3.047878 0.000000 14 H 6.071863 4.456724 5.165312 0.000000 15 H 4.044884 2.471617 3.495649 2.350910 0.000000 16 H 3.869598 3.756648 2.351684 3.495095 2.411387 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 0.357632 -0.639666 0.000271 2 6 0 -0.357671 0.639625 -0.000019 3 6 0 -1.813618 0.630314 0.000250 4 6 0 -2.579337 -0.481265 -0.000292 5 6 0 2.579333 0.481244 -0.000217 6 6 0 1.813653 -0.630248 0.000022 7 1 0 0.036991 -1.204867 0.867001 8 1 0 -0.036695 1.205390 0.866220 9 1 0 -2.319437 1.589473 0.000672 10 1 0 -3.647264 -0.399341 -0.000096 11 1 0 3.647261 0.399308 -0.000071 12 1 0 2.319440 -1.589389 0.000393 13 1 0 2.135237 1.452917 -0.000581 14 1 0 -2.135194 -1.452916 -0.000900 15 1 0 0.036708 -1.205432 -0.865982 16 1 0 -0.037004 1.204827 -0.866744 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6306344 1.7332886 1.5362402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0897437448 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) = -231.677415225 A.U. after 11 cycles Convg = 0.1587D-08 -V/T = 2.0009 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 -0.032367464 0.000034702 0.042984407 2 6 0.032361203 -0.000027563 -0.043037159 3 6 -0.009686100 0.000079881 0.071622080 4 6 0.024272854 -0.000056647 -0.036606141 5 6 -0.024217981 0.000029913 0.036521043 6 6 0.009663362 -0.000068785 -0.071480452 7 1 -0.004112751 -0.002284226 0.004982154 8 1 0.004108817 -0.002288237 -0.004982446 9 1 -0.006596493 -0.000007973 -0.003839359 10 1 -0.002537171 0.000008205 0.002558438 11 1 0.002537271 0.000006644 -0.002558569 12 1 0.006573073 0.000008916 0.003837499 13 1 0.001943460 -0.000008477 -0.004778128 14 1 -0.001942165 -0.000000665 0.004779267 15 1 -0.004113810 0.002288978 0.004981165 16 1 0.004113899 0.002285333 -0.004983797 ------------------------------------------------------------------- Cartesian Forces: Max 0.071622080 RMS 0.020642726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043661254 RMS 0.011089347 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= -4.50D-02 DEPred=-4.86D-02 R= 9.26D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0642D-01 Trust test= 9.26D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04856 Eigenvalues --- 0.04856 0.06498 0.06561 0.10925 0.10958 Eigenvalues --- 0.13726 0.13726 0.15779 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20930 0.22000 Eigenvalues --- 0.22068 0.24443 0.33722 0.33898 0.37124 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37564 0.44863 0.46411 0.46451 Eigenvalues --- 0.46499 0.52643 RFO step: Lambda=-8.12689211D-03 EMin= 2.14924753D-02 Quartic linear search produced a step of 0.75893. Iteration 1 RMS(Cart)= 0.03937850 RMS(Int)= 0.00119565 Iteration 2 RMS(Cart)= 0.00292618 RMS(Int)= 0.00035281 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00035281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76975 0.04366 0.10115 0.01287 0.11402 2.88377 R2 2.75154 0.03581 0.08780 0.00324 0.09104 2.84258 R3 2.04709 0.00568 0.01904 -0.00251 0.01653 2.06362 R4 2.04709 0.00568 0.01903 -0.00249 0.01654 2.06363 R5 2.75140 0.03586 0.08786 0.00329 0.09116 2.84255 R6 2.04709 0.00568 0.01904 -0.00251 0.01653 2.06363 R7 2.04710 0.00568 0.01904 -0.00251 0.01654 2.06364 R8 2.55073 -0.03513 -0.06545 -0.03401 -0.09946 2.45127 R9 2.04914 -0.00661 -0.02197 -0.00013 -0.02210 2.02705 R10 2.02402 0.00083 0.00153 0.00152 0.00305 2.02707 R11 2.01889 0.00219 -0.00237 0.01369 0.01132 2.03021 R12 2.55056 -0.03503 -0.06517 -0.03392 -0.09909 2.45146 R13 2.02402 0.00083 0.00153 0.00152 0.00305 2.02707 R14 2.01889 0.00219 -0.00237 0.01369 0.01133 2.03022 R15 2.04909 -0.00659 -0.02190 -0.00010 -0.02200 2.02708 A1 2.07416 -0.01523 -0.01534 -0.09130 -0.10583 1.96833 A2 1.88715 0.00549 0.01242 0.02638 0.03876 1.92591 A3 1.88716 0.00549 0.01243 0.02638 0.03877 1.92593 A4 1.87496 0.00453 0.00317 0.02647 0.03024 1.90521 A5 1.87495 0.00453 0.00316 0.02652 0.03028 1.90523 A6 1.85420 -0.00413 -0.01729 -0.00781 -0.02636 1.82784 A7 2.07424 -0.01524 -0.01541 -0.09125 -0.10586 1.96837 A8 1.88714 0.00550 0.01244 0.02635 0.03876 1.92589 A9 1.88714 0.00550 0.01244 0.02635 0.03875 1.92589 A10 1.87495 0.00453 0.00319 0.02651 0.03030 1.90526 A11 1.87496 0.00453 0.00320 0.02648 0.03027 1.90523 A12 1.85416 -0.00413 -0.01730 -0.00779 -0.02635 1.82781 A13 2.18040 0.01065 0.06535 -0.02363 0.04171 2.22211 A14 2.04970 -0.00923 -0.03409 -0.02657 -0.06067 1.98903 A15 2.05309 -0.00142 -0.03125 0.05021 0.01895 2.07204 A16 2.09744 0.00159 0.00231 0.01264 0.01496 2.11240 A17 2.10964 0.00392 0.01157 0.02117 0.03274 2.14238 A18 2.07610 -0.00551 -0.01388 -0.03381 -0.04769 2.02841 A19 2.09744 0.00159 0.00231 0.01265 0.01497 2.11241 A20 2.10968 0.00392 0.01160 0.02110 0.03270 2.14238 A21 2.07606 -0.00551 -0.01391 -0.03375 -0.04767 2.02840 A22 2.18049 0.01063 0.06534 -0.02377 0.04156 2.22205 A23 2.04960 -0.00922 -0.03410 -0.02646 -0.06056 1.98904 A24 2.05310 -0.00141 -0.03124 0.05024 0.01900 2.07210 D1 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14155 D2 -1.00029 -0.00039 0.00385 -0.00884 -0.00544 -1.00573 D3 1.00031 0.00039 -0.00384 0.00893 0.00554 1.00585 D4 -1.00032 -0.00039 0.00386 -0.00890 -0.00549 -1.00581 D5 1.14097 -0.00077 0.00770 -0.01776 -0.01096 1.13001 D6 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D7 1.00035 0.00039 -0.00384 0.00888 0.00549 1.00584 D8 -3.14155 0.00000 0.00001 0.00002 0.00002 -3.14152 D9 -1.14095 0.00078 -0.00769 0.01779 0.01100 -1.12995 D10 0.00022 -0.00001 -0.00003 -0.00019 -0.00022 0.00000 D11 3.14144 0.00000 0.00003 0.00019 0.00021 -3.14153 D12 -2.14709 -0.00020 -0.00847 0.00811 -0.00023 -2.14732 D13 0.99413 -0.00019 -0.00841 0.00849 0.00020 0.99433 D14 2.14754 0.00019 0.00842 -0.00846 -0.00017 2.14738 D15 -0.99443 0.00020 0.00847 -0.00808 0.00026 -0.99416 D16 -0.00095 0.00001 0.00004 0.00024 0.00027 -0.00067 D17 3.14092 0.00000 0.00000 -0.00002 -0.00002 3.14090 D18 -2.14828 -0.00019 -0.00840 0.00852 0.00025 -2.14804 D19 0.99359 -0.00020 -0.00844 0.00825 -0.00005 0.99354 D20 2.14640 0.00020 0.00847 -0.00807 0.00027 2.14667 D21 -0.99492 0.00019 0.00843 -0.00833 -0.00002 -0.99494 D22 -3.14153 0.00000 0.00000 0.00004 0.00003 -3.14150 D23 0.00008 0.00000 0.00002 0.00006 0.00007 0.00015 D24 -0.00022 0.00001 0.00004 0.00029 0.00033 0.00011 D25 3.14140 0.00001 0.00005 0.00031 0.00037 -3.14142 D26 3.14125 0.00001 0.00007 0.00045 0.00052 -3.14142 D27 0.00003 0.00000 0.00001 0.00008 0.00009 0.00012 D28 -0.00037 0.00001 0.00005 0.00042 0.00047 0.00010 D29 -3.14159 0.00000 -0.00001 0.00005 0.00004 -3.14155 Item Value Threshold Converged? Maximum Force 0.043661 0.000450 NO RMS Force 0.011089 0.000300 NO Maximum Displacement 0.108174 0.001800 NO RMS Displacement 0.039916 0.001200 NO Predicted change in Energy=-1.132136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142160 0.440479 0.022889 2 6 0 1.667497 0.440464 -0.022892 3 6 0 2.291250 0.441053 1.345900 4 6 0 1.678603 0.442235 2.489263 5 6 0 0.131266 0.439287 -2.489328 6 6 0 -0.481547 0.439829 -1.345939 7 1 0 -0.220911 -0.424053 0.582600 8 1 0 2.030557 -0.424532 -0.581895 9 1 0 3.363871 0.440375 1.335873 10 1 0 2.227616 0.442640 3.410794 11 1 0 -0.417641 0.439011 -3.410923 12 1 0 -1.554187 0.439887 -1.335963 13 1 0 1.202210 0.439159 -2.574733 14 1 0 0.607672 0.442809 2.574781 15 1 0 -0.220942 1.305502 0.581827 16 1 0 2.030551 1.305007 -0.582613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526023 0.000000 3 C 2.523677 1.504214 0.000000 4 C 2.905798 2.512180 1.297157 0.000000 5 C 2.512240 2.905737 4.401648 5.213504 0.000000 6 C 1.504227 2.523656 3.864505 4.401707 1.297257 7 H 1.092023 2.163353 2.764415 2.827361 3.210315 8 H 2.163342 1.092024 2.129224 3.210478 2.826975 9 H 3.478986 2.173460 1.072668 2.042166 5.008183 10 H 3.978320 3.479072 2.065875 1.072677 6.261480 11 H 3.479144 3.978261 5.474072 6.261505 1.072678 12 H 2.173493 3.478994 4.688260 5.008322 2.042303 13 H 2.805591 2.593913 4.069075 5.086355 1.074344 14 H 2.594005 2.805555 2.084367 1.074340 5.086469 15 H 1.092025 2.163371 2.764451 2.826979 3.210353 16 H 2.163345 1.092031 2.129212 3.210088 2.827068 6 7 8 9 10 6 C 0.000000 7 H 2.129199 0.000000 8 H 2.764335 2.534790 0.000000 9 H 4.688214 3.763684 2.490708 0.000000 10 H 5.474128 3.839938 4.090524 2.365667 0.000000 11 H 2.065973 4.090454 3.839633 6.068930 7.316640 12 H 1.072687 2.490964 3.763805 5.596963 6.069081 13 H 2.084459 3.569196 2.324548 4.468290 6.072726 14 H 4.069207 2.325249 3.569522 3.021843 1.822947 15 H 2.129222 1.729555 3.068634 3.764029 3.839664 16 H 2.764387 3.068624 1.729539 2.491168 4.090210 11 12 13 14 15 11 H 0.000000 12 H 2.365839 0.000000 13 H 1.822946 3.021965 0.000000 14 H 6.072885 4.468508 5.183722 0.000000 15 H 4.090422 2.490934 3.569283 2.324372 0.000000 16 H 3.839653 3.763817 2.324733 3.568909 2.534786 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 0.331782 -0.687151 0.000203 2 6 0 -0.331772 0.687055 -0.000020 3 6 0 -1.833932 0.608468 0.000153 4 6 0 -2.565343 -0.462818 -0.000235 5 6 0 2.565310 0.462938 -0.000161 6 6 0 1.833952 -0.608506 0.000090 7 1 0 0.003313 -1.267254 0.865132 8 1 0 -0.003084 1.267528 0.864579 9 1 0 -2.320207 1.564582 0.000677 10 1 0 -3.636250 -0.401229 -0.000144 11 1 0 3.636225 0.401472 -0.000381 12 1 0 2.320282 -1.564613 0.000187 13 1 0 2.146673 1.452361 -0.000234 14 1 0 -2.146813 -1.452282 -0.000608 15 1 0 0.003171 -1.267631 -0.864423 16 1 0 -0.003286 1.267147 -0.864961 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3964129 1.7359558 1.5340534 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 219.3645653407 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.686739649 A.U. after 10 cycles Convg = 0.5591D-08 -V/T = 2.0010 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 -0.003561566 -0.000007920 -0.000367331 2 6 0.003557061 0.000000507 0.000356494 3 6 0.018468153 -0.000028028 -0.021326377 4 6 -0.014193154 0.000018910 0.023100724 5 6 0.014121478 -0.000005836 -0.022976622 6 6 -0.018402645 0.000018095 0.021203156 7 1 0.003244370 0.000344920 -0.004404263 8 1 -0.003242213 0.000347814 0.004415423 9 1 0.003777933 0.000007385 0.000418058 10 1 -0.000643950 -0.000001888 0.001087089 11 1 0.000640407 -0.000008342 -0.001082888 12 1 -0.003760865 0.000002113 -0.000426257 13 1 -0.001721249 0.000001890 -0.001648966 14 1 0.001715614 0.000006587 0.001652441 15 1 0.003241997 -0.000349593 -0.004414541 16 1 -0.003241370 -0.000346614 0.004413860 ------------------------------------------------------------------- Cartesian Forces: Max 0.023100724 RMS 0.008210586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028973867 RMS 0.006202626 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= -9.32D-03 DEPred=-1.13D-02 R= 8.24D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 8.4853D-01 9.6820D-01 Trust test= 8.24D-01 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02155 0.02157 0.02159 0.05292 Eigenvalues --- 0.05293 0.06518 0.06575 0.10183 0.10225 Eigenvalues --- 0.13239 0.13240 0.15029 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21878 0.22000 Eigenvalues --- 0.22891 0.25616 0.33722 0.33947 0.36225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.37475 0.38678 0.46411 0.46481 Eigenvalues --- 0.46500 0.58967 RFO step: Lambda=-3.38591397D-03 EMin= 2.14924754D-02 Quartic linear search produced a step of -0.23454. Iteration 1 RMS(Cart)= 0.05080999 RMS(Int)= 0.00032937 Iteration 2 RMS(Cart)= 0.00048539 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88377 0.00577 -0.02674 0.04293 0.01618 2.89995 R2 2.84258 0.00827 -0.02135 0.04046 0.01911 2.86168 R3 2.06362 -0.00361 -0.00388 -0.00277 -0.00665 2.05698 R4 2.06363 -0.00361 -0.00388 -0.00278 -0.00666 2.05697 R5 2.84255 0.00827 -0.02138 0.04049 0.01911 2.86166 R6 2.06363 -0.00361 -0.00388 -0.00278 -0.00666 2.05697 R7 2.06364 -0.00361 -0.00388 -0.00278 -0.00666 2.05698 R8 2.45127 0.02897 0.02333 0.02004 0.04337 2.49464 R9 2.02705 0.00377 0.00518 0.00233 0.00752 2.03456 R10 2.02707 0.00060 -0.00071 0.00215 0.00144 2.02850 R11 2.03021 -0.00158 -0.00266 -0.00005 -0.00271 2.02750 R12 2.45146 0.02882 0.02324 0.01984 0.04308 2.49454 R13 2.02707 0.00060 -0.00071 0.00215 0.00143 2.02850 R14 2.03022 -0.00158 -0.00266 -0.00006 -0.00272 2.02750 R15 2.02708 0.00376 0.00516 0.00232 0.00748 2.03456 A1 1.96833 0.01461 0.02482 0.01950 0.04434 2.01268 A2 1.92591 -0.00513 -0.00909 -0.00920 -0.01823 1.90767 A3 1.92593 -0.00513 -0.00909 -0.00919 -0.01822 1.90771 A4 1.90521 -0.00484 -0.00709 -0.00805 -0.01513 1.89008 A5 1.90523 -0.00485 -0.00710 -0.00811 -0.01519 1.89004 A6 1.82784 0.00448 0.00618 0.01449 0.02075 1.84859 A7 1.96837 0.01460 0.02483 0.01943 0.04429 2.01266 A8 1.92589 -0.00513 -0.00909 -0.00917 -0.01820 1.90769 A9 1.92589 -0.00513 -0.00909 -0.00917 -0.01820 1.90768 A10 1.90526 -0.00485 -0.00711 -0.00809 -0.01518 1.89008 A11 1.90523 -0.00485 -0.00710 -0.00807 -0.01516 1.89007 A12 1.82781 0.00448 0.00618 0.01452 0.02078 1.84858 A13 2.22211 0.00165 -0.00978 0.01775 0.00797 2.23008 A14 1.98903 -0.00037 0.01423 -0.01826 -0.00403 1.98500 A15 2.07204 -0.00129 -0.00445 0.00051 -0.00394 2.06811 A16 2.11240 0.00029 -0.00351 0.00576 0.00225 2.11465 A17 2.14238 0.00166 -0.00768 0.01750 0.00982 2.15220 A18 2.02841 -0.00196 0.01119 -0.02326 -0.01207 2.01633 A19 2.11241 0.00029 -0.00351 0.00574 0.00223 2.11464 A20 2.14238 0.00166 -0.00767 0.01749 0.00982 2.15220 A21 2.02840 -0.00195 0.01118 -0.02322 -0.01204 2.01635 A22 2.22205 0.00167 -0.00975 0.01777 0.00802 2.23007 A23 1.98904 -0.00037 0.01420 -0.01822 -0.00402 1.98502 A24 2.07210 -0.00130 -0.00446 0.00045 -0.00400 2.06809 D1 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D2 -1.00573 0.00027 0.00128 -0.00347 -0.00217 -1.00790 D3 1.00585 -0.00027 -0.00130 0.00346 0.00214 1.00799 D4 -1.00581 0.00028 0.00129 -0.00340 -0.00209 -1.00790 D5 1.13001 0.00055 0.00257 -0.00687 -0.00426 1.12575 D6 3.14159 0.00000 0.00000 0.00006 0.00005 -3.14154 D7 1.00584 -0.00027 -0.00129 0.00347 0.00216 1.00800 D8 -3.14152 0.00000 -0.00001 0.00000 -0.00001 -3.14153 D9 -1.12995 -0.00055 -0.00258 0.00693 0.00430 -1.12564 D10 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00001 D11 -3.14153 0.00000 -0.00005 0.00004 -0.00001 -3.14154 D12 -2.14732 0.00007 0.00005 0.00422 0.00428 -2.14303 D13 0.99433 0.00007 -0.00005 0.00430 0.00426 0.99859 D14 2.14738 -0.00007 0.00004 -0.00433 -0.00430 2.14308 D15 -0.99416 -0.00007 -0.00006 -0.00425 -0.00432 -0.99848 D16 -0.00067 0.00000 -0.00006 0.00011 0.00004 -0.00063 D17 3.14090 0.00000 0.00000 0.00007 0.00007 3.14098 D18 -2.14804 0.00007 -0.00006 0.00440 0.00435 -2.14369 D19 0.99354 0.00007 0.00001 0.00436 0.00438 0.99792 D20 2.14667 -0.00007 -0.00006 -0.00418 -0.00425 2.14242 D21 -0.99494 -0.00007 0.00001 -0.00422 -0.00422 -0.99916 D22 -3.14150 0.00000 -0.00001 -0.00005 -0.00005 -3.14155 D23 0.00015 0.00000 -0.00002 -0.00012 -0.00014 0.00002 D24 0.00011 0.00000 -0.00008 -0.00001 -0.00008 0.00003 D25 -3.14142 -0.00001 -0.00009 -0.00008 -0.00017 -3.14159 D26 -3.14142 -0.00001 -0.00012 -0.00008 -0.00020 3.14156 D27 0.00012 -0.00001 -0.00002 -0.00017 -0.00018 -0.00007 D28 0.00010 0.00000 -0.00011 0.00006 -0.00005 0.00004 D29 -3.14155 0.00000 -0.00001 -0.00003 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.028974 0.000450 NO RMS Force 0.006203 0.000300 NO Maximum Displacement 0.168322 0.001800 NO RMS Displacement 0.051014 0.001200 NO Predicted change in Energy=-2.687290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137618 0.440477 -0.005647 2 6 0 1.672164 0.440481 0.005586 3 6 0 2.309693 0.441067 1.379173 4 6 0 1.703649 0.442224 2.551944 5 6 0 0.106079 0.439277 -2.551960 6 6 0 -0.499937 0.439839 -1.379234 7 1 0 -0.226182 -0.428109 0.540292 8 1 0 2.035982 -0.428582 -0.539574 9 1 0 3.386115 0.440450 1.357272 10 1 0 2.264702 0.442575 3.467087 11 1 0 -0.454986 0.438827 -3.467094 12 1 0 -1.576359 0.439898 -1.357343 13 1 0 1.173138 0.439172 -2.663805 14 1 0 0.636588 0.442894 2.663796 15 1 0 -0.226216 1.309570 0.539457 16 1 0 2.035976 1.309093 -0.540309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534587 0.000000 3 C 2.575973 1.514326 0.000000 4 C 2.998954 2.546553 1.320107 0.000000 5 C 2.546508 2.998944 4.506631 5.348091 0.000000 6 C 1.514338 2.575995 3.937363 4.506657 1.320053 7 H 1.088504 2.155012 2.808888 2.920355 3.228742 8 H 2.155024 1.088500 2.124334 3.228967 2.920172 9 H 3.522823 2.182815 1.076645 2.063476 5.103013 10 H 4.072391 3.511851 2.088400 1.073437 6.394419 11 H 3.511809 4.072380 5.579405 6.394415 1.073436 12 H 2.182842 3.522851 4.752885 5.103036 2.063420 13 H 2.852737 2.715636 4.199694 5.242660 1.072905 14 H 2.715677 2.852806 2.109393 1.072908 5.242667 15 H 1.088502 2.155036 2.808959 2.920064 3.228728 16 H 2.155022 1.088507 2.124335 3.228611 2.920243 6 7 8 9 10 6 C 0.000000 7 H 2.124348 0.000000 8 H 2.808927 2.506690 0.000000 9 H 4.752880 3.804017 2.485176 0.000000 10 H 5.579432 3.940650 4.106648 2.389329 0.000000 11 H 2.088344 4.106467 3.940520 6.166731 7.448462 12 H 1.076644 2.485443 3.804209 5.656437 6.166756 13 H 2.109337 3.602292 2.451501 4.589807 6.227308 14 H 4.199737 2.451996 3.602686 3.044160 1.815498 15 H 2.124319 1.737679 3.050085 3.804356 3.940478 16 H 2.808959 3.050070 1.737675 2.485605 4.106384 11 12 13 14 15 11 H 0.000000 12 H 2.389252 0.000000 13 H 1.815506 3.044105 0.000000 14 H 6.227308 4.589847 5.354552 0.000000 15 H 4.106456 2.485370 3.602315 2.451199 0.000000 16 H 3.940600 3.804209 2.451630 3.602065 2.506672 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 0.358740 -0.678250 0.000192 2 6 0 -0.358739 0.678282 -0.000021 3 6 0 -1.871557 0.610706 0.000145 4 6 0 -2.632820 -0.467793 -0.000205 5 6 0 2.632806 0.467755 -0.000166 6 6 0 1.871570 -0.610698 0.000078 7 1 0 0.042439 -1.252430 0.869165 8 1 0 -0.042304 1.252828 0.868656 9 1 0 -2.348414 1.575990 0.000597 10 1 0 -3.703569 -0.391863 -0.000074 11 1 0 3.703553 0.391810 -0.000198 12 1 0 2.348435 -1.575976 0.000185 13 1 0 2.240080 1.466200 -0.000280 14 1 0 -2.240100 -1.466242 -0.000655 15 1 0 0.042362 -1.252784 -0.868514 16 1 0 -0.042482 1.252451 -0.869019 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4214784 1.6544990 1.4707529 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 216.5305684427 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) = -231.688888539 A.U. after 10 cycles Convg = 0.5887D-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 -0.000931602 0.000000482 0.003069278 2 6 0.000922017 0.000002330 -0.003073883 3 6 -0.001778594 0.000000586 0.003788599 4 6 0.000853080 -0.000002568 -0.004050453 5 6 -0.000823824 -0.000004590 0.003991152 6 6 0.001752930 0.000001743 -0.003726172 7 1 0.000792689 0.000066964 -0.001169065 8 1 -0.000793721 0.000065572 0.001170470 9 1 0.000206563 0.000002845 0.000178435 10 1 0.000588564 -0.000001317 -0.000353953 11 1 -0.000585487 0.000002809 0.000350713 12 1 -0.000207369 -0.000001803 -0.000172718 13 1 0.000091302 0.000002136 0.001228394 14 1 -0.000089260 -0.000001844 -0.001232500 15 1 0.000794316 -0.000066441 -0.001167896 16 1 -0.000791604 -0.000066904 0.001169599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050453 RMS 0.001450105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005628643 RMS 0.001359561 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 1 2 3 4 DE= -2.15D-03 DEPred=-2.69D-03 R= 8.00D-01 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4156D-01 Trust test= 8.00D-01 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02155 0.02157 0.02159 0.05129 Eigenvalues --- 0.05129 0.06427 0.06524 0.10474 0.10490 Eigenvalues --- 0.13437 0.13438 0.15640 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16091 0.21982 0.22000 Eigenvalues --- 0.22765 0.27316 0.33722 0.33798 0.35479 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.40715 0.46411 0.46496 Eigenvalues --- 0.46512 0.67383 RFO step: Lambda=-1.75351500D-04 EMin= 2.14924754D-02 Quartic linear search produced a step of -0.15142. Iteration 1 RMS(Cart)= 0.01455981 RMS(Int)= 0.00004712 Iteration 2 RMS(Cart)= 0.00005095 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89995 -0.00090 -0.00245 0.00152 -0.00093 2.89902 R2 2.86168 -0.00161 -0.00289 0.00105 -0.00185 2.85984 R3 2.05698 -0.00090 0.00101 -0.00312 -0.00212 2.05486 R4 2.05697 -0.00090 0.00101 -0.00312 -0.00212 2.05485 R5 2.86166 -0.00161 -0.00289 0.00106 -0.00184 2.85982 R6 2.05697 -0.00090 0.00101 -0.00312 -0.00212 2.05485 R7 2.05698 -0.00090 0.00101 -0.00313 -0.00212 2.05486 R8 2.49464 -0.00563 -0.00657 -0.00083 -0.00740 2.48724 R9 2.03456 0.00020 -0.00114 0.00182 0.00069 2.03525 R10 2.02850 0.00001 -0.00022 0.00026 0.00004 2.02854 R11 2.02750 -0.00004 0.00041 -0.00097 -0.00056 2.02694 R12 2.49454 -0.00555 -0.00652 -0.00075 -0.00727 2.48727 R13 2.02850 0.00001 -0.00022 0.00026 0.00004 2.02854 R14 2.02750 -0.00004 0.00041 -0.00097 -0.00056 2.02694 R15 2.03456 0.00020 -0.00113 0.00182 0.00069 2.03525 A1 2.01268 -0.00223 -0.00671 0.00044 -0.00632 2.00636 A2 1.90767 0.00041 0.00276 -0.00323 -0.00049 1.90719 A3 1.90771 0.00041 0.00276 -0.00324 -0.00050 1.90721 A4 1.89008 0.00062 0.00229 -0.00232 -0.00006 1.89001 A5 1.89004 0.00062 0.00230 -0.00232 -0.00006 1.88999 A6 1.84859 0.00038 -0.00314 0.01181 0.00870 1.85729 A7 2.01266 -0.00223 -0.00671 0.00044 -0.00631 2.00635 A8 1.90769 0.00041 0.00276 -0.00323 -0.00049 1.90720 A9 1.90768 0.00041 0.00276 -0.00323 -0.00049 1.90720 A10 1.89008 0.00062 0.00230 -0.00234 -0.00008 1.89000 A11 1.89007 0.00062 0.00230 -0.00233 -0.00007 1.89000 A12 1.84858 0.00039 -0.00315 0.01182 0.00870 1.85729 A13 2.23008 -0.00317 -0.00121 -0.00914 -0.01035 2.21973 A14 1.98500 0.00177 0.00061 0.00651 0.00712 1.99211 A15 2.06811 0.00140 0.00060 0.00264 0.00323 2.07134 A16 2.11465 -0.00009 -0.00034 -0.00038 -0.00072 2.11392 A17 2.15220 -0.00121 -0.00149 -0.00483 -0.00631 2.14589 A18 2.01633 0.00130 0.00183 0.00521 0.00704 2.02337 A19 2.11464 -0.00009 -0.00034 -0.00037 -0.00071 2.11393 A20 2.15220 -0.00120 -0.00149 -0.00481 -0.00630 2.14589 A21 2.01635 0.00129 0.00182 0.00518 0.00701 2.02336 A22 2.23007 -0.00317 -0.00121 -0.00912 -0.01033 2.21974 A23 1.98502 0.00176 0.00061 0.00647 0.00708 1.99210 A24 2.06809 0.00140 0.00061 0.00265 0.00325 2.07135 D1 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D2 -1.00790 -0.00046 0.00033 -0.00528 -0.00493 -1.01283 D3 1.00799 0.00046 -0.00032 0.00528 0.00494 1.01293 D4 -1.00790 -0.00046 0.00032 -0.00526 -0.00493 -1.01283 D5 1.12575 -0.00091 0.00064 -0.01054 -0.00987 1.11588 D6 -3.14154 0.00000 -0.00001 0.00001 0.00001 -3.14154 D7 1.00800 0.00046 -0.00033 0.00528 0.00494 1.01294 D8 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.12564 0.00091 -0.00065 0.01055 0.00987 -1.11577 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D12 -2.14303 0.00054 -0.00065 0.00573 0.00508 -2.13795 D13 0.99859 0.00054 -0.00065 0.00570 0.00505 1.00365 D14 2.14308 -0.00054 0.00065 -0.00572 -0.00506 2.13802 D15 -0.99848 -0.00054 0.00065 -0.00575 -0.00509 -1.00357 D16 -0.00063 0.00000 -0.00001 0.00005 0.00004 -0.00059 D17 3.14098 0.00000 -0.00001 0.00006 0.00005 3.14103 D18 -2.14369 0.00054 -0.00066 0.00578 0.00511 -2.13858 D19 0.99792 0.00054 -0.00066 0.00579 0.00512 1.00304 D20 2.14242 -0.00054 0.00064 -0.00567 -0.00502 2.13739 D21 -0.99916 -0.00054 0.00064 -0.00566 -0.00501 -1.00417 D22 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D23 0.00002 0.00000 0.00002 0.00004 0.00006 0.00008 D24 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 D25 -3.14159 0.00000 0.00003 0.00002 0.00004 -3.14154 D26 3.14156 0.00000 0.00003 0.00006 0.00009 -3.14153 D27 -0.00007 0.00000 0.00003 0.00009 0.00012 0.00006 D28 0.00004 0.00000 0.00001 -0.00007 -0.00006 -0.00002 D29 -3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14157 Item Value Threshold Converged? Maximum Force 0.005629 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.061825 0.001800 NO RMS Displacement 0.014573 0.001200 NO Predicted change in Energy=-1.540518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137832 0.440500 0.000895 2 6 0 1.671927 0.440480 -0.000931 3 6 0 2.312067 0.441073 1.370368 4 6 0 1.698313 0.442208 2.534698 5 6 0 0.111435 0.439242 -2.534757 6 6 0 -0.502315 0.439842 -1.370408 7 1 0 -0.220457 -0.430018 0.545166 8 1 0 2.030211 -0.430544 -0.544388 9 1 0 3.388947 0.440498 1.353753 10 1 0 2.252566 0.442564 3.453999 11 1 0 -0.442823 0.438865 -3.454056 12 1 0 -1.579194 0.439895 -1.353773 13 1 0 1.179704 0.439175 -2.631153 14 1 0 0.630042 0.442789 2.631079 15 1 0 -0.220459 1.311556 0.544300 16 1 0 2.030228 1.311027 -0.545152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534097 0.000000 3 C 2.569582 1.513354 0.000000 4 C 2.975779 2.535767 1.316191 0.000000 5 C 2.535790 2.975804 4.482498 5.312021 0.000000 6 C 1.513361 2.569591 3.928435 4.482480 1.316205 7 H 1.087384 2.153395 2.802398 2.898395 3.217405 8 H 2.153405 1.087381 2.122605 3.217549 2.898241 9 H 3.521359 2.187081 1.077008 2.062250 5.085528 10 H 4.049201 3.503382 2.084481 1.073458 6.360004 11 H 3.503406 4.049227 5.555582 6.360004 1.073458 12 H 2.187077 3.521360 4.750038 5.085496 2.062268 13 H 2.830756 2.675884 4.158656 5.191819 1.072610 14 H 2.675845 2.830726 2.102047 1.072610 5.191804 15 H 1.087382 2.153411 2.802466 2.898127 3.217402 16 H 2.153404 1.087386 2.122610 3.217218 2.898327 6 7 8 9 10 6 C 0.000000 7 H 2.122622 0.000000 8 H 2.802423 2.500527 0.000000 9 H 4.750050 3.799922 2.491549 0.000000 10 H 5.555563 3.916446 4.098641 2.387969 0.000000 11 H 2.084497 4.098559 3.916368 6.147966 7.415279 12 H 1.077008 2.491764 3.800076 5.658014 6.147932 13 H 2.102063 3.578401 2.415443 4.556340 6.179007 14 H 4.158623 2.415818 3.578656 3.040250 1.819280 15 H 2.122601 1.741574 3.047240 3.800232 3.916293 16 H 2.802460 3.047231 1.741572 2.491943 4.098399 11 12 13 14 15 11 H 0.000000 12 H 2.387997 0.000000 13 H 1.819275 3.040267 0.000000 14 H 6.178991 4.556291 5.290863 0.000000 15 H 4.098522 2.491713 3.578409 2.415110 0.000000 16 H 3.916423 3.800088 2.415557 3.578101 2.500500 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 0.354456 -0.680235 0.000170 2 6 0 -0.354467 0.680236 -0.000025 3 6 0 -1.866301 0.612434 0.000138 4 6 0 -2.613944 -0.470796 -0.000194 5 6 0 2.613959 0.470798 -0.000131 6 6 0 1.866297 -0.612438 0.000072 7 1 0 0.038450 -1.249508 0.871073 8 1 0 -0.038342 1.249840 0.870615 9 1 0 -2.350349 1.574538 0.000553 10 1 0 -3.685406 -0.405366 -0.000061 11 1 0 3.685420 0.405363 -0.000243 12 1 0 2.350328 -1.574550 0.000179 13 1 0 2.204606 1.462222 -0.000272 14 1 0 -2.204578 -1.462215 -0.000567 15 1 0 0.038380 -1.249821 -0.870501 16 1 0 -0.038511 1.249497 -0.870957 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3813416 1.6735573 1.4852318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1384955926 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) = -231.689062176 A.U. after 9 cycles Convg = 0.6358D-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 -0.000798329 -0.000000475 0.001504599 2 6 0.000798688 -0.000000264 -0.001509363 3 6 0.000352910 0.000000270 0.000061588 4 6 -0.000365508 -0.000004676 0.000396416 5 6 0.000356759 0.000006654 -0.000379788 6 6 -0.000342468 -0.000000936 -0.000074185 7 1 0.000301066 0.000049907 -0.000366924 8 1 -0.000302794 0.000048723 0.000367190 9 1 -0.000150467 0.000003004 -0.000165439 10 1 -0.000023982 0.000000473 -0.000024153 11 1 0.000022874 -0.000003371 0.000025346 12 1 0.000150291 0.000000190 0.000163360 13 1 -0.000020193 -0.000001590 0.000094344 14 1 0.000020458 0.000001677 -0.000092732 15 1 0.000301403 -0.000049283 -0.000367350 16 1 -0.000300707 -0.000050303 0.000367091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509363 RMS 0.000399563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000588615 RMS 0.000197981 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 1 2 3 4 5 DE= -1.74D-04 DEPred=-1.54D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.4270D+00 1.1144D-01 Trust test= 1.13D+00 RLast= 3.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02155 0.02157 0.02159 0.05177 Eigenvalues --- 0.05178 0.05822 0.06541 0.10354 0.10410 Eigenvalues --- 0.13395 0.13395 0.15715 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.21994 0.22000 Eigenvalues --- 0.23732 0.24719 0.33722 0.33918 0.35101 Eigenvalues --- 0.37129 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37265 0.39891 0.46412 0.46495 Eigenvalues --- 0.46511 0.70646 RFO step: Lambda=-1.33594561D-05 EMin= 2.14924767D-02 Quartic linear search produced a step of 0.11216. Iteration 1 RMS(Cart)= 0.00305081 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89902 0.00003 -0.00010 0.00099 0.00089 2.89991 R2 2.85984 0.00008 -0.00021 0.00116 0.00095 2.86079 R3 2.05486 -0.00032 -0.00024 -0.00075 -0.00099 2.05387 R4 2.05485 -0.00032 -0.00024 -0.00075 -0.00099 2.05387 R5 2.85982 0.00009 -0.00021 0.00117 0.00096 2.86079 R6 2.05485 -0.00032 -0.00024 -0.00075 -0.00099 2.05386 R7 2.05486 -0.00032 -0.00024 -0.00075 -0.00099 2.05387 R8 2.48724 0.00042 -0.00083 0.00167 0.00084 2.48808 R9 2.03525 -0.00015 0.00008 -0.00064 -0.00056 2.03469 R10 2.02854 -0.00003 0.00000 -0.00008 -0.00008 2.02846 R11 2.02694 -0.00003 -0.00006 -0.00014 -0.00020 2.02674 R12 2.48727 0.00040 -0.00082 0.00160 0.00079 2.48806 R13 2.02854 -0.00003 0.00000 -0.00008 -0.00008 2.02846 R14 2.02694 -0.00003 -0.00006 -0.00014 -0.00020 2.02674 R15 2.03525 -0.00015 0.00008 -0.00064 -0.00056 2.03469 A1 2.00636 -0.00059 -0.00071 -0.00272 -0.00344 2.00292 A2 1.90719 0.00006 -0.00005 -0.00035 -0.00040 1.90678 A3 1.90721 0.00006 -0.00006 -0.00035 -0.00041 1.90680 A4 1.89001 0.00019 -0.00001 0.00046 0.00044 1.89046 A5 1.88999 0.00019 -0.00001 0.00045 0.00044 1.89043 A6 1.85729 0.00014 0.00098 0.00297 0.00395 1.86124 A7 2.00635 -0.00059 -0.00071 -0.00272 -0.00343 2.00292 A8 1.90720 0.00006 -0.00005 -0.00035 -0.00041 1.90679 A9 1.90720 0.00006 -0.00005 -0.00035 -0.00041 1.90679 A10 1.89000 0.00019 -0.00001 0.00046 0.00044 1.89045 A11 1.89000 0.00019 -0.00001 0.00046 0.00044 1.89045 A12 1.85729 0.00014 0.00098 0.00297 0.00395 1.86124 A13 2.21973 -0.00034 -0.00116 -0.00027 -0.00143 2.21830 A14 1.99211 0.00000 0.00080 -0.00111 -0.00031 1.99181 A15 2.07134 0.00034 0.00036 0.00138 0.00174 2.07308 A16 2.11392 0.00007 -0.00008 0.00057 0.00049 2.11441 A17 2.14589 -0.00013 -0.00071 -0.00030 -0.00101 2.14488 A18 2.02337 0.00006 0.00079 -0.00027 0.00052 2.02390 A19 2.11393 0.00007 -0.00008 0.00056 0.00048 2.11441 A20 2.14589 -0.00013 -0.00071 -0.00031 -0.00102 2.14488 A21 2.02336 0.00006 0.00079 -0.00025 0.00054 2.02390 A22 2.21974 -0.00035 -0.00116 -0.00028 -0.00144 2.21829 A23 1.99210 0.00000 0.00079 -0.00108 -0.00029 1.99181 A24 2.07135 0.00034 0.00036 0.00137 0.00173 2.07308 D1 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14154 D2 -1.01283 -0.00012 -0.00055 -0.00158 -0.00213 -1.01496 D3 1.01293 0.00012 0.00055 0.00159 0.00214 1.01507 D4 -1.01283 -0.00012 -0.00055 -0.00158 -0.00213 -1.01496 D5 1.11588 -0.00024 -0.00111 -0.00316 -0.00426 1.11162 D6 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D7 1.01294 0.00012 0.00055 0.00159 0.00215 1.01509 D8 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D9 -1.11577 0.00024 0.00111 0.00318 0.00428 -1.11149 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D12 -2.13795 0.00018 0.00057 0.00198 0.00255 -2.13541 D13 1.00365 0.00018 0.00057 0.00196 0.00253 1.00618 D14 2.13802 -0.00018 -0.00057 -0.00198 -0.00255 2.13546 D15 -1.00357 -0.00018 -0.00057 -0.00200 -0.00257 -1.00614 D16 -0.00059 0.00000 0.00000 0.00006 0.00007 -0.00052 D17 3.14103 0.00000 0.00001 0.00007 0.00008 3.14110 D18 -2.13858 0.00018 0.00057 0.00205 0.00262 -2.13596 D19 1.00304 0.00018 0.00057 0.00205 0.00263 1.00567 D20 2.13739 -0.00018 -0.00056 -0.00192 -0.00248 2.13491 D21 -1.00417 -0.00018 -0.00056 -0.00191 -0.00247 -1.00665 D22 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14154 D23 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00000 D24 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D25 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D26 -3.14153 0.00000 0.00001 -0.00017 -0.00016 3.14150 D27 0.00006 0.00000 0.00001 -0.00015 -0.00014 -0.00008 D28 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00004 D29 3.14157 0.00000 0.00000 0.00009 0.00008 -3.14154 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.010103 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-8.661634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137598 0.440532 0.003478 2 6 0 1.672149 0.440496 -0.003525 3 6 0 2.312426 0.441077 1.368272 4 6 0 1.696734 0.442141 2.532080 5 6 0 0.113025 0.439271 -2.532116 6 6 0 -0.502674 0.439879 -1.368324 7 1 0 -0.218284 -0.430844 0.546908 8 1 0 2.028003 -0.431393 -0.546145 9 1 0 3.389006 0.440567 1.351392 10 1 0 2.249152 0.442522 3.452438 11 1 0 -0.439386 0.438752 -3.452478 12 1 0 -1.579254 0.439927 -1.351453 13 1 0 1.181429 0.439136 -2.625807 14 1 0 0.628331 0.442726 2.625785 15 1 0 -0.218267 1.312457 0.546035 16 1 0 2.028036 1.311906 -0.546901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534567 0.000000 3 C 2.567595 1.513864 0.000000 4 C 2.970646 2.535725 1.316635 0.000000 5 C 2.535713 2.970630 4.477767 5.306055 0.000000 6 C 1.513865 2.567592 3.926035 4.477784 1.316623 7 H 1.086860 2.153125 2.799890 2.893148 3.216714 8 H 2.153130 1.086857 2.122992 3.216873 2.892970 9 H 3.519734 2.187098 1.076712 2.063447 5.080717 10 H 4.044007 3.503801 2.085127 1.073417 6.354364 11 H 3.503790 4.043990 5.550865 6.354365 1.073417 12 H 2.187102 3.519734 4.747850 5.080741 2.063437 13 H 2.828908 2.667802 4.151124 5.183565 1.072505 14 H 2.667830 2.828928 2.101789 1.072504 5.183578 15 H 1.086859 2.153139 2.799962 2.892932 3.216709 16 H 2.153130 1.086861 2.122995 3.216578 2.893067 6 7 8 9 10 6 C 0.000000 7 H 2.123004 0.000000 8 H 2.799896 2.498113 0.000000 9 H 4.747844 3.797248 2.492647 0.000000 10 H 5.550883 3.910641 4.098939 2.390328 0.000000 11 H 2.085115 4.098801 3.910490 6.142780 7.409866 12 H 1.076712 2.492840 3.797370 5.655879 6.142806 13 H 2.101777 3.575218 2.408216 4.548792 6.171313 14 H 4.151154 2.408653 3.575514 3.040626 1.819455 15 H 2.122981 1.743301 3.046243 3.797527 3.910515 16 H 2.799939 3.046235 1.743299 2.492987 4.098711 11 12 13 14 15 11 H 0.000000 12 H 2.390315 0.000000 13 H 1.819457 3.040616 0.000000 14 H 6.171330 4.548830 5.280638 0.000000 15 H 4.098824 2.492800 3.575251 2.408012 0.000000 16 H 3.910620 3.797393 2.408386 3.574994 2.498077 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 0.352311 -0.681620 0.000145 2 6 0 -0.352306 0.681616 -0.000037 3 6 0 -1.864642 0.613627 0.000125 4 6 0 -2.610868 -0.471119 -0.000149 5 6 0 2.610857 0.471120 -0.000128 6 6 0 1.864648 -0.613624 0.000055 7 1 0 0.035958 -1.248391 0.871899 8 1 0 -0.035834 1.248690 0.871474 9 1 0 -2.348366 1.575562 0.000476 10 1 0 -3.682420 -0.407861 -0.000048 11 1 0 3.682409 0.407870 -0.000090 12 1 0 2.348381 -1.575555 0.000166 13 1 0 2.198993 1.461389 -0.000197 14 1 0 -2.199016 -1.461394 -0.000528 15 1 0 0.035900 -1.248675 -0.871402 16 1 0 -0.036004 1.248366 -0.871825 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3589360 1.6773298 1.4878717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2089785063 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) = -231.689070190 A.U. after 8 cycles Convg = 0.6587D-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 -0.000075298 0.000002926 0.000087617 2 6 0.000074161 0.000000085 -0.000087850 3 6 0.000002189 0.000000307 0.000203349 4 6 0.000088187 0.000002661 -0.000160304 5 6 -0.000081425 -0.000010883 0.000146863 6 6 -0.000008675 0.000000119 -0.000189899 7 1 0.000045459 0.000016598 -0.000096521 8 1 -0.000046466 0.000015692 0.000096879 9 1 0.000055566 0.000001075 0.000042164 10 1 0.000003845 -0.000001462 -0.000022136 11 1 -0.000003178 0.000005166 0.000021455 12 1 -0.000055704 -0.000000173 -0.000041319 13 1 -0.000004418 0.000003349 -0.000029202 14 1 0.000004174 -0.000002083 0.000028190 15 1 0.000046322 -0.000016303 -0.000095452 16 1 -0.000044738 -0.000017074 0.000096164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203349 RMS 0.000068428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226481 RMS 0.000070338 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.01D-06 DEPred=-8.66D-06 R= 9.25D-01 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.4270D+00 4.0816D-02 Trust test= 9.25D-01 RLast= 1.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02155 0.02157 0.02159 0.05127 Eigenvalues --- 0.05202 0.05202 0.06550 0.10313 0.10375 Eigenvalues --- 0.13373 0.13373 0.15860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16184 0.21999 0.22000 Eigenvalues --- 0.23751 0.28179 0.33722 0.34354 0.36123 Eigenvalues --- 0.37018 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37282 0.41326 0.46415 0.46498 Eigenvalues --- 0.46574 0.67414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.74666652D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93930 0.06070 Iteration 1 RMS(Cart)= 0.00070565 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89991 0.00014 -0.00005 0.00048 0.00043 2.90034 R2 2.86079 0.00015 -0.00006 0.00049 0.00044 2.86123 R3 2.05387 -0.00008 0.00006 -0.00033 -0.00027 2.05360 R4 2.05387 -0.00008 0.00006 -0.00032 -0.00026 2.05360 R5 2.86079 0.00015 -0.00006 0.00049 0.00044 2.86122 R6 2.05386 -0.00008 0.00006 -0.00033 -0.00027 2.05360 R7 2.05387 -0.00008 0.00006 -0.00033 -0.00027 2.05360 R8 2.48808 -0.00018 -0.00005 -0.00032 -0.00037 2.48771 R9 2.03469 0.00005 0.00003 0.00009 0.00012 2.03481 R10 2.02846 -0.00002 0.00000 -0.00005 -0.00004 2.02842 R11 2.02674 0.00000 0.00001 0.00000 0.00001 2.02675 R12 2.48806 -0.00016 -0.00005 -0.00029 -0.00034 2.48772 R13 2.02846 -0.00002 0.00000 -0.00005 -0.00004 2.02842 R14 2.02674 0.00000 0.00001 -0.00001 0.00001 2.02675 R15 2.03469 0.00006 0.00003 0.00009 0.00012 2.03481 A1 2.00292 0.00023 0.00021 0.00034 0.00054 2.00346 A2 1.90678 -0.00007 0.00002 -0.00030 -0.00028 1.90651 A3 1.90680 -0.00007 0.00002 -0.00030 -0.00028 1.90652 A4 1.89046 -0.00009 -0.00003 -0.00036 -0.00038 1.89008 A5 1.89043 -0.00009 -0.00003 -0.00034 -0.00037 1.89006 A6 1.86124 0.00007 -0.00024 0.00104 0.00080 1.86204 A7 2.00292 0.00023 0.00021 0.00033 0.00054 2.00346 A8 1.90679 -0.00007 0.00003 -0.00030 -0.00027 1.90652 A9 1.90679 -0.00007 0.00002 -0.00030 -0.00027 1.90651 A10 1.89045 -0.00009 -0.00003 -0.00035 -0.00038 1.89007 A11 1.89045 -0.00009 -0.00003 -0.00035 -0.00038 1.89007 A12 1.86124 0.00007 -0.00024 0.00104 0.00080 1.86204 A13 2.21830 0.00005 0.00009 -0.00001 0.00007 2.21837 A14 1.99181 0.00002 0.00002 0.00006 0.00008 1.99189 A15 2.07308 -0.00007 -0.00011 -0.00005 -0.00015 2.07293 A16 2.11441 -0.00004 -0.00003 -0.00015 -0.00017 2.11423 A17 2.14488 0.00005 0.00006 0.00020 0.00027 2.14515 A18 2.02390 -0.00001 -0.00003 -0.00006 -0.00009 2.02381 A19 2.11441 -0.00004 -0.00003 -0.00014 -0.00017 2.11423 A20 2.14488 0.00005 0.00006 0.00021 0.00027 2.14515 A21 2.02390 -0.00001 -0.00003 -0.00006 -0.00010 2.02380 A22 2.21829 0.00005 0.00009 -0.00001 0.00008 2.21837 A23 1.99181 0.00002 0.00002 0.00005 0.00007 1.99188 A24 2.07308 -0.00007 -0.00011 -0.00005 -0.00015 2.07293 D1 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D2 -1.01496 -0.00001 0.00013 -0.00045 -0.00032 -1.01528 D3 1.01507 0.00001 -0.00013 0.00046 0.00033 1.01541 D4 -1.01496 -0.00001 0.00013 -0.00045 -0.00032 -1.01528 D5 1.11162 -0.00001 0.00026 -0.00091 -0.00065 1.11097 D6 -3.14153 0.00000 0.00000 0.00001 0.00000 -3.14152 D7 1.01509 0.00001 -0.00013 0.00046 0.00033 1.01541 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.11149 0.00001 -0.00026 0.00091 0.00065 -1.11084 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D12 -2.13541 0.00000 -0.00015 0.00041 0.00025 -2.13515 D13 1.00618 0.00000 -0.00015 0.00044 0.00028 1.00646 D14 2.13546 0.00000 0.00015 -0.00045 -0.00029 2.13517 D15 -1.00614 0.00000 0.00016 -0.00042 -0.00026 -1.00640 D16 -0.00052 0.00000 0.00000 0.00007 0.00007 -0.00046 D17 3.14110 0.00000 0.00000 0.00005 0.00005 3.14115 D18 -2.13596 0.00000 -0.00016 0.00050 0.00034 -2.13562 D19 1.00567 0.00000 -0.00016 0.00048 0.00032 1.00599 D20 2.13491 0.00000 0.00015 -0.00036 -0.00021 2.13470 D21 -1.00665 0.00000 0.00015 -0.00038 -0.00022 -1.00687 D22 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D23 0.00000 0.00000 0.00000 0.00006 0.00007 0.00007 D24 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D25 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14154 D26 3.14150 0.00000 0.00001 0.00020 0.00020 -3.14148 D27 -0.00008 0.00000 0.00001 0.00017 0.00017 0.00009 D28 0.00004 0.00000 0.00000 -0.00010 -0.00011 -0.00006 D29 -3.14154 0.00000 0.00000 -0.00013 -0.00014 3.14151 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-5.323906D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.0869 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5139 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0869 -DE/DX = -0.0001 ! ! R7 R(2,16) 1.0869 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3166 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.0767 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0725 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3166 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0725 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0767 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.7588 -DE/DX = 0.0002 ! ! A2 A(2,1,7) 109.2506 -DE/DX = -0.0001 ! ! A3 A(2,1,15) 109.2517 -DE/DX = -0.0001 ! ! A4 A(6,1,7) 108.3153 -DE/DX = -0.0001 ! ! A5 A(6,1,15) 108.3136 -DE/DX = -0.0001 ! ! A6 A(7,1,15) 106.6412 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 114.759 -DE/DX = 0.0002 ! ! A8 A(1,2,8) 109.2511 -DE/DX = -0.0001 ! ! A9 A(1,2,16) 109.2508 -DE/DX = -0.0001 ! ! A10 A(3,2,8) 108.3146 -DE/DX = -0.0001 ! ! A11 A(3,2,16) 108.3146 -DE/DX = -0.0001 ! ! A12 A(8,2,16) 106.641 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 127.0992 -DE/DX = 0.0001 ! ! A14 A(2,3,9) 114.1222 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.7786 -DE/DX = -0.0001 ! ! A16 A(3,4,10) 121.1467 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.8926 -DE/DX = 0.0 ! ! A18 A(10,4,14) 115.9607 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1466 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.8925 -DE/DX = 0.0 ! ! A21 A(11,5,13) 115.961 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.0989 -DE/DX = 0.0001 ! ! A23 A(1,6,12) 114.1224 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7787 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -179.997 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.1532 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 58.1593 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.1527 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 63.6911 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -179.9964 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.1602 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -179.996 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -63.6835 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0016 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -179.999 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.3498 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.6496 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 122.3531 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -57.6475 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0299 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.972 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.3815 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.6204 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 122.3215 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -57.6767 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0032 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.0003 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0013 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -180.0017 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -180.0054 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0048 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.0025 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 180.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137598 0.440532 0.003478 2 6 0 1.672149 0.440496 -0.003525 3 6 0 2.312426 0.441077 1.368272 4 6 0 1.696734 0.442141 2.532080 5 6 0 0.113025 0.439271 -2.532116 6 6 0 -0.502674 0.439879 -1.368324 7 1 0 -0.218284 -0.430844 0.546908 8 1 0 2.028003 -0.431393 -0.546145 9 1 0 3.389006 0.440567 1.351392 10 1 0 2.249152 0.442522 3.452438 11 1 0 -0.439386 0.438752 -3.452478 12 1 0 -1.579254 0.439927 -1.351453 13 1 0 1.181429 0.439136 -2.625807 14 1 0 0.628331 0.442726 2.625785 15 1 0 -0.218267 1.312457 0.546035 16 1 0 2.028036 1.311906 -0.546901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534567 0.000000 3 C 2.567595 1.513864 0.000000 4 C 2.970646 2.535725 1.316635 0.000000 5 C 2.535713 2.970630 4.477767 5.306055 0.000000 6 C 1.513865 2.567592 3.926035 4.477784 1.316623 7 H 1.086860 2.153125 2.799890 2.893148 3.216714 8 H 2.153130 1.086857 2.122992 3.216873 2.892970 9 H 3.519734 2.187098 1.076712 2.063447 5.080717 10 H 4.044007 3.503801 2.085127 1.073417 6.354364 11 H 3.503790 4.043990 5.550865 6.354365 1.073417 12 H 2.187102 3.519734 4.747850 5.080741 2.063437 13 H 2.828908 2.667802 4.151124 5.183565 1.072505 14 H 2.667830 2.828928 2.101789 1.072504 5.183578 15 H 1.086859 2.153139 2.799962 2.892932 3.216709 16 H 2.153130 1.086861 2.122995 3.216578 2.893067 6 7 8 9 10 6 C 0.000000 7 H 2.123004 0.000000 8 H 2.799896 2.498113 0.000000 9 H 4.747844 3.797248 2.492647 0.000000 10 H 5.550883 3.910641 4.098939 2.390328 0.000000 11 H 2.085115 4.098801 3.910490 6.142780 7.409866 12 H 1.076712 2.492840 3.797370 5.655879 6.142806 13 H 2.101777 3.575218 2.408216 4.548792 6.171313 14 H 4.151154 2.408653 3.575514 3.040626 1.819455 15 H 2.122981 1.743301 3.046243 3.797527 3.910515 16 H 2.799939 3.046235 1.743299 2.492987 4.098711 11 12 13 14 15 11 H 0.000000 12 H 2.390315 0.000000 13 H 1.819457 3.040616 0.000000 14 H 6.171330 4.548830 5.280638 0.000000 15 H 4.098824 2.492800 3.575251 2.408012 0.000000 16 H 3.910620 3.797393 2.408386 3.574994 2.498077 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 0.352311 -0.681620 0.000145 2 6 0 -0.352306 0.681616 -0.000037 3 6 0 -1.864642 0.613627 0.000125 4 6 0 -2.610868 -0.471119 -0.000149 5 6 0 2.610857 0.471120 -0.000128 6 6 0 1.864648 -0.613624 0.000055 7 1 0 0.035958 -1.248391 0.871899 8 1 0 -0.035834 1.248690 0.871474 9 1 0 -2.348366 1.575562 0.000476 10 1 0 -3.682420 -0.407861 -0.000048 11 1 0 3.682409 0.407870 -0.000090 12 1 0 2.348381 -1.575555 0.000166 13 1 0 2.198993 1.461389 -0.000197 14 1 0 -2.199016 -1.461394 -0.000528 15 1 0 0.035900 -1.248675 -0.871402 16 1 0 -0.036004 1.248366 -0.871825 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3589360 1.6773298 1.4878717 ********************************************************************** 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 -- -11.17447 -11.17439 -11.16872 -11.16848 -11.15615 Alpha occ. eigenvalues -- -11.15612 -1.10130 -1.05051 -0.97098 -0.88854 Alpha occ. eigenvalues -- -0.76705 -0.72463 -0.66174 -0.62849 -0.62769 Alpha occ. eigenvalues -- -0.57906 -0.57495 -0.51275 -0.49864 -0.48712 Alpha occ. eigenvalues -- -0.45706 -0.36699 -0.35804 Alpha virt. eigenvalues -- 0.19325 0.19654 0.27683 0.28657 0.31001 Alpha virt. eigenvalues -- 0.32068 0.33535 0.34758 0.36343 0.38520 Alpha virt. eigenvalues -- 0.38789 0.40722 0.40769 0.52219 0.52857 Alpha virt. eigenvalues -- 0.58766 0.63453 0.89160 0.89324 0.92652 Alpha virt. eigenvalues -- 0.95019 0.98952 0.99540 1.06355 1.08519 Alpha virt. eigenvalues -- 1.08914 1.09254 1.11365 1.12384 1.12929 Alpha virt. eigenvalues -- 1.19929 1.26697 1.27502 1.32665 1.34244 Alpha virt. eigenvalues -- 1.35909 1.39658 1.39918 1.43161 1.46097 Alpha virt. eigenvalues -- 1.48564 1.51061 1.51869 1.63332 1.65251 Alpha virt. eigenvalues -- 1.73446 1.75683 2.00382 2.02902 2.21550 Alpha virt. eigenvalues -- 2.71084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433397 0.253740 -0.069062 -0.005817 -0.070153 0.277155 2 C 0.253740 5.433400 0.277154 -0.070151 -0.005818 -0.069063 3 C -0.069062 0.277154 5.232681 0.547336 0.000026 0.003233 4 C -0.005817 -0.070151 0.547336 5.208957 -0.000007 0.000026 5 C -0.070153 -0.005818 0.000026 -0.000007 5.208961 0.547333 6 C 0.277155 -0.069063 0.003233 0.000026 0.547333 5.232686 7 H 0.384249 -0.043982 -0.000250 0.000897 0.000960 -0.048044 8 H -0.043980 0.384252 -0.048048 0.000963 0.000895 -0.000253 9 H 0.002382 -0.042531 0.404353 -0.044680 0.000003 -0.000038 10 H 0.000057 0.002531 -0.051175 0.397374 0.000000 0.000000 11 H 0.002531 0.000057 0.000000 0.000000 0.397376 -0.051176 12 H -0.042530 0.002382 -0.000038 0.000003 -0.044681 0.404354 13 H -0.002790 0.000768 0.000024 -0.000001 0.399118 -0.051236 14 H 0.000768 -0.002790 -0.051235 0.399116 -0.000001 0.000024 15 H 0.384249 -0.043978 -0.000252 0.000894 0.000961 -0.048052 16 H -0.043980 0.384246 -0.048047 0.000958 0.000895 -0.000250 7 8 9 10 11 12 1 C 0.384249 -0.043980 0.002382 0.000057 0.002531 -0.042530 2 C -0.043982 0.384252 -0.042531 0.002531 0.000057 0.002382 3 C -0.000250 -0.048048 0.404353 -0.051175 0.000000 -0.000038 4 C 0.000897 0.000963 -0.044680 0.397374 0.000000 0.000003 5 C 0.000960 0.000895 0.000003 0.000000 0.397376 -0.044681 6 C -0.048044 -0.000253 -0.000038 0.000000 -0.051176 0.404354 7 H 0.508637 -0.002970 -0.000004 -0.000017 -0.000051 -0.000714 8 H -0.002970 0.508653 -0.000716 -0.000051 -0.000017 -0.000004 9 H -0.000004 -0.000716 0.462430 -0.002733 0.000000 0.000000 10 H -0.000017 -0.000051 -0.002733 0.464991 0.000000 0.000000 11 H -0.000051 -0.000017 0.000000 0.000000 0.464990 -0.002733 12 H -0.000714 -0.000004 0.000000 0.000000 -0.002733 0.462430 13 H 0.000052 0.000413 0.000004 0.000000 -0.022279 0.002246 14 H 0.000412 0.000052 0.002246 -0.022279 0.000000 0.000004 15 H -0.029600 0.003388 -0.000004 -0.000017 -0.000051 -0.000715 16 H 0.003388 -0.029601 -0.000713 -0.000051 -0.000017 -0.000004 13 14 15 16 1 C -0.002790 0.000768 0.384249 -0.043980 2 C 0.000768 -0.002790 -0.043978 0.384246 3 C 0.000024 -0.051235 -0.000252 -0.048047 4 C -0.000001 0.399116 0.000894 0.000958 5 C 0.399118 -0.000001 0.000961 0.000895 6 C -0.051236 0.000024 -0.048052 -0.000250 7 H 0.000052 0.000412 -0.029600 0.003388 8 H 0.000413 0.000052 0.003388 -0.029601 9 H 0.000004 0.002246 -0.000004 -0.000713 10 H 0.000000 -0.022279 -0.000017 -0.000051 11 H -0.022279 0.000000 -0.000051 -0.000017 12 H 0.002246 0.000004 -0.000715 -0.000004 13 H 0.465864 0.000000 0.000052 0.000413 14 H 0.000000 0.465864 0.000414 0.000052 15 H 0.000052 0.000414 0.508656 -0.002971 16 H 0.000413 0.000052 -0.002971 0.508641 Mulliken atomic charges: 1 1 C -0.460217 2 C -0.460218 3 C -0.196701 4 C -0.435869 5 C -0.435869 6 C -0.196701 7 H 0.227037 8 H 0.227024 9 H 0.220002 10 H 0.211370 11 H 0.211369 12 H 0.220001 13 H 0.207352 14 H 0.207352 15 H 0.227026 16 H 0.227040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006153 2 C -0.006154 3 C 0.023301 4 C -0.017147 5 C -0.017147 6 C 0.023301 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 816.7991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3142 YY= -35.9363 ZZ= -42.4134 XY= -0.3863 XZ= 0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5738 YY= 2.9517 ZZ= -3.5254 XY= -0.3863 XZ= 0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0005 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0017 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.9455 YYYY= -164.4027 ZZZZ= -56.7037 XXXY= 0.1679 XXXZ= -0.0023 YYYX= -3.2453 YYYZ= 0.0034 ZZZX= 0.0004 ZZZY= -0.0008 XXYY= -168.2515 XXZZ= -184.5302 YYZZ= -37.7156 XXYZ= 0.0044 YYXZ= 0.0004 ZZXY= -0.1416 N-N= 2.172089785063D+02 E-N=-9.725639196468D+02 KE= 2.312755869242D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||anti hexadiene opt||0,1|C,0.1375977886,0.440 5316848,0.0034776875|C,1.6721492552,0.4404962753,-0.0035252483|C,2.312 4264613,0.4410769946,1.3682723581|C,1.6967340833,0.4421414849,2.532080 309|C,0.113024555,0.4392710523,-2.5321155249|C,-0.5026737235,0.4398786 708,-1.3683236435|H,-0.2182841955,-0.430843869,0.5469079527|H,2.028002 8762,-0.4313929545,-0.5461447625|H,3.3890061412,0.4405668585,1.3513915 973|H,2.2491516834,0.4425218451,3.4524384499|H,-0.4393857657,0.4387524 444,-3.4524777666|H,-1.5792535623,0.4399268323,-1.3514527337|H,1.18142 89058,0.4391358587,-2.6258068248|H,0.6283311635,0.4427256661,2.6257845 407|H,-0.2182671576,1.3124569238,0.5460346776|H,2.028036161,1.31190630 22,-0.5469007184||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6890702|R MSD=6.587e-009|RMSF=6.843e-005|Dipole=-0.0000015,-0.0000371,-0.0000037 |Quadrupole=2.0509851,-2.6210812,0.5700962,-0.0014012,-0.5617821,0.002 3109|PG=C01 [X(C6H10)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:29:53 2012.