Entering Link 1 = C:\G09W\l1.exe PID= 692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\gauche\gauche1_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ gauche 1 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78594 0. 0.89231 C 0.78594 0. 0.89231 C -1.52787 -0.79987 -0.16953 C -1.01292 -1.0795 -1.34883 C 1.52787 0. -0.43709 C 0.93006 0.19846 -1.59353 H -1.11632 -0.86775 1.45273 H -1.11632 0.86775 1.45273 H 1.11632 -0.86775 1.45273 H 1.11632 0.86775 1.45273 H -2.59027 -0.89983 -0.08538 H -1.55687 -1.6456 -2.08067 H -0.02794 -0.75626 -1.63474 H 2.56176 0.27708 -0.44593 H 1.47604 0.19363 -2.51756 H -0.12822 0.37406 -1.66833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5719 estimate D2E/DX2 ! ! R2 R(1,3) 1.5224 estimate D2E/DX2 ! ! R3 R(1,7) 1.0845 estimate D2E/DX2 ! ! R4 R(1,8) 1.0845 estimate D2E/DX2 ! ! R5 R(2,5) 1.5224 estimate D2E/DX2 ! ! R6 R(2,9) 1.0845 estimate D2E/DX2 ! ! R7 R(2,10) 1.0845 estimate D2E/DX2 ! ! R8 R(3,4) 1.3169 estimate D2E/DX2 ! ! R9 R(3,7) 1.675 estimate D2E/DX2 ! ! R10 R(3,11) 1.0704 estimate D2E/DX2 ! ! R11 R(4,12) 1.0733 estimate D2E/DX2 ! ! R12 R(4,13) 1.0754 estimate D2E/DX2 ! ! R13 R(5,6) 1.3169 estimate D2E/DX2 ! ! R14 R(5,14) 1.0704 estimate D2E/DX2 ! ! R15 R(6,13) 1.3531 estimate D2E/DX2 ! ! R16 R(6,15) 1.0733 estimate D2E/DX2 ! ! R17 R(6,16) 1.0754 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.1659 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.736 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.736 estimate D2E/DX2 ! ! A4 A(3,1,7) 77.9699 estimate D2E/DX2 ! ! A5 A(3,1,8) 129.2216 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.2823 estimate D2E/DX2 ! ! A7 A(1,2,5) 119.1659 estimate D2E/DX2 ! ! A8 A(1,2,9) 107.736 estimate D2E/DX2 ! ! A9 A(1,2,10) 107.736 estimate D2E/DX2 ! ! A10 A(5,2,9) 107.6235 estimate D2E/DX2 ! ! A11 A(5,2,10) 107.6235 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.2823 estimate D2E/DX2 ! ! A13 A(1,3,4) 123.0658 estimate D2E/DX2 ! ! A14 A(1,3,11) 118.5501 estimate D2E/DX2 ! ! A15 A(4,3,11) 116.021 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.6312 estimate D2E/DX2 ! ! A17 A(3,4,13) 122.1714 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.1974 estimate D2E/DX2 ! ! A19 A(2,5,6) 123.0658 estimate D2E/DX2 ! ! A20 A(2,5,14) 118.5501 estimate D2E/DX2 ! ! A21 A(6,5,14) 113.092 estimate D2E/DX2 ! ! A22 A(5,6,13) 103.9938 estimate D2E/DX2 ! ! A23 A(5,6,15) 121.6312 estimate D2E/DX2 ! ! A24 A(5,6,16) 122.1714 estimate D2E/DX2 ! ! A25 A(13,6,15) 109.3143 estimate D2E/DX2 ! ! A26 A(13,6,16) 54.2924 estimate D2E/DX2 ! ! A27 A(15,6,16) 116.1974 estimate D2E/DX2 ! ! A28 A(4,13,6) 148.4807 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 36.99 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -85.8654 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 159.8454 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 122.8554 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -114.2892 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -122.8554 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 114.2892 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -26.14 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 172.0231 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -129.8945 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 68.2686 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 128.7969 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -33.04 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 10.36 estimate D2E/DX2 ! ! D17 D(1,2,5,14) 162.8609 estimate D2E/DX2 ! ! D18 D(9,2,5,6) 133.2709 estimate D2E/DX2 ! ! D19 D(9,2,5,14) -74.2282 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -112.5509 estimate D2E/DX2 ! ! D21 D(10,2,5,14) 39.95 estimate D2E/DX2 ! ! D22 D(1,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -17.7404 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 162.2596 estimate D2E/DX2 ! ! D26 D(3,4,13,6) -36.8428 estimate D2E/DX2 ! ! D27 D(12,4,13,6) 143.1572 estimate D2E/DX2 ! ! D28 D(2,5,6,13) -56.3689 estimate D2E/DX2 ! ! D29 D(2,5,6,15) 180.0 estimate D2E/DX2 ! ! D30 D(2,5,6,16) 0.0 estimate D2E/DX2 ! ! D31 D(14,5,6,13) 149.7934 estimate D2E/DX2 ! ! D32 D(14,5,6,15) 26.1623 estimate D2E/DX2 ! ! D33 D(14,5,6,16) -153.8377 estimate D2E/DX2 ! ! D34 D(5,6,13,4) 82.1693 estimate D2E/DX2 ! ! D35 D(15,6,13,4) -146.5257 estimate D2E/DX2 ! ! D36 D(16,6,13,4) -37.6096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785936 0.000000 0.892309 2 6 0 0.785936 0.000000 0.892309 3 6 0 -1.527873 -0.799866 -0.169535 4 6 0 -1.012916 -1.079497 -1.348834 5 6 0 1.527873 0.000000 -0.437088 6 6 0 0.930062 0.198461 -1.593530 7 1 0 -1.116319 -0.867752 1.452726 8 1 0 -1.116319 0.867752 1.452726 9 1 0 1.116319 -0.867752 1.452726 10 1 0 1.116319 0.867752 1.452726 11 1 0 -2.590272 -0.899833 -0.085379 12 1 0 -1.556872 -1.645599 -2.080673 13 1 0 -0.027939 -0.756263 -1.634743 14 1 0 2.561756 0.277083 -0.445933 15 1 0 1.476037 0.193628 -2.517563 16 1 0 -0.128225 0.374064 -1.668330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571872 0.000000 3 C 1.522422 2.668522 0.000000 4 C 2.497910 3.069838 1.316860 0.000000 5 C 2.668522 1.522422 3.170009 2.907267 0.000000 6 C 3.027116 2.497910 3.010958 2.338422 1.316860 7 H 1.084534 2.164633 1.675026 2.811452 3.363947 8 H 1.084534 2.164633 2.362637 3.413386 3.363947 9 H 2.164633 1.084534 3.102916 3.525225 2.119851 10 H 2.164633 1.084534 3.521992 4.021710 2.119851 11 H 2.240804 3.628271 1.070405 2.028953 4.229954 12 H 3.484388 4.127392 2.090108 1.073289 3.863291 13 H 2.744538 2.760493 2.097270 1.075362 2.104011 14 H 3.615896 2.240804 4.238075 3.928589 1.070405 15 H 4.096491 3.484388 3.940018 3.030125 2.090108 16 H 2.670090 2.744538 2.362946 1.731357 2.097270 6 7 8 9 10 6 C 0.000000 7 H 3.821539 0.000000 8 H 3.730322 1.735504 0.000000 9 H 3.232828 2.232638 2.827834 0.000000 10 H 3.124470 2.827834 2.232638 1.735504 0.000000 11 H 3.984159 2.130571 2.768151 4.013180 4.385081 12 H 3.134120 3.644727 4.358431 4.498433 5.093897 13 H 1.353131 3.275586 3.654376 3.294574 3.671405 14 H 1.996393 4.294622 4.181151 2.646665 2.458268 15 H 1.073289 4.859015 4.789357 4.125423 4.043146 16 H 1.075362 3.501347 3.310747 3.582176 3.396116 11 12 13 14 15 11 H 0.000000 12 H 2.367546 0.000000 13 H 2.997781 1.824118 0.000000 14 H 5.297029 4.830339 3.031104 0.000000 15 H 4.862719 3.573817 1.985852 2.340385 0.000000 16 H 3.192213 2.508007 1.135264 2.956291 1.824118 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 0.769597 1.171504 0.304346 2 6 0 -0.718832 1.246824 -0.195341 3 6 0 1.603603 -0.057157 -0.031208 4 6 0 1.077034 -1.242037 -0.261214 5 6 0 -1.561063 -0.021304 -0.211641 6 6 0 -1.176793 -1.146354 0.354681 7 1 0 1.404974 1.540557 -0.493344 8 1 0 0.877676 1.869938 1.126977 9 1 0 -0.709144 1.647540 -1.203084 10 1 0 -1.236442 1.976921 0.417237 11 1 0 2.648820 -0.044510 0.199291 12 1 0 1.687218 -2.093224 -0.495956 13 1 0 0.016096 -1.413872 -0.225330 14 1 0 -2.625177 0.072152 -0.280151 15 1 0 -1.789404 -2.027267 0.329217 16 1 0 -0.235898 -1.237090 0.867406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9041855 3.6668800 2.2653343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7515015521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.473377844 A.U. after 14 cycles Convg = 0.3556D-08 -V/T = 1.9984 ********************************************************************** 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 -- -11.17867 -11.17185 -11.17094 -11.16479 -11.14984 Alpha occ. eigenvalues -- -11.12163 -1.12405 -1.04503 -1.00783 -0.87635 Alpha occ. eigenvalues -- -0.83426 -0.69432 -0.67929 -0.63533 -0.62200 Alpha occ. eigenvalues -- -0.60218 -0.53417 -0.52622 -0.49270 -0.47282 Alpha occ. eigenvalues -- -0.45254 -0.33407 -0.30865 Alpha virt. eigenvalues -- 0.16445 0.18979 0.26120 0.27994 0.31557 Alpha virt. eigenvalues -- 0.32359 0.35547 0.35787 0.37807 0.40341 Alpha virt. eigenvalues -- 0.40821 0.42591 0.45400 0.49242 0.56481 Alpha virt. eigenvalues -- 0.60768 0.68039 0.83988 0.91466 0.94192 Alpha virt. eigenvalues -- 0.94932 1.03307 1.04396 1.04870 1.07552 Alpha virt. eigenvalues -- 1.09094 1.10312 1.12083 1.15352 1.21395 Alpha virt. eigenvalues -- 1.23790 1.29919 1.30736 1.32139 1.33340 Alpha virt. eigenvalues -- 1.35665 1.38749 1.38914 1.41536 1.42487 Alpha virt. eigenvalues -- 1.44492 1.47393 1.50321 1.65840 1.73305 Alpha virt. eigenvalues -- 1.78008 1.97011 2.09309 2.16964 2.27418 Alpha virt. eigenvalues -- 2.64235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501857 0.239234 0.264881 -0.090685 -0.055907 0.006757 2 C 0.239234 5.397689 -0.060770 0.007080 0.282511 -0.094576 3 C 0.264881 -0.060770 5.379731 0.517932 0.002315 0.005026 4 C -0.090685 0.007080 0.517932 5.566232 -0.013802 -0.222308 5 C -0.055907 0.282511 0.002315 -0.013802 5.308027 0.503459 6 C 0.006757 -0.094576 0.005026 -0.222308 0.503459 5.837382 7 H 0.368707 -0.042644 -0.141290 0.008427 0.003925 -0.000627 8 H 0.389793 -0.039296 -0.010201 -0.000439 0.000895 0.000350 9 H -0.048748 0.388890 0.004781 0.000725 -0.053759 0.001686 10 H -0.038046 0.384702 0.002103 -0.000408 -0.049576 0.002243 11 H -0.038551 0.002012 0.402711 -0.051129 -0.000084 -0.000439 12 H 0.003080 -0.000075 -0.045094 0.388753 0.000300 0.006356 13 H -0.002683 0.003896 -0.075658 0.491678 -0.032156 -0.236479 14 H 0.001946 -0.032239 0.000003 -0.000378 0.407221 -0.057754 15 H -0.000052 0.002687 0.000163 0.005962 -0.044869 0.382826 16 H 0.005023 -0.003272 0.006758 -0.112104 -0.051134 0.480124 7 8 9 10 11 12 1 C 0.368707 0.389793 -0.048748 -0.038046 -0.038551 0.003080 2 C -0.042644 -0.039296 0.388890 0.384702 0.002012 -0.000075 3 C -0.141290 -0.010201 0.004781 0.002103 0.402711 -0.045094 4 C 0.008427 -0.000439 0.000725 -0.000408 -0.051129 0.388753 5 C 0.003925 0.000895 -0.053759 -0.049576 -0.000084 0.000300 6 C -0.000627 0.000350 0.001686 0.002243 -0.000439 0.006356 7 H 0.587017 -0.028825 -0.007853 0.000530 -0.007997 -0.000338 8 H -0.028825 0.451201 0.002742 -0.002643 0.000834 -0.000017 9 H -0.007853 0.002742 0.509370 -0.027894 0.000006 -0.000004 10 H 0.000530 -0.002643 -0.027894 0.506007 -0.000035 0.000002 11 H -0.007997 0.000834 0.000006 -0.000035 0.455128 -0.003493 12 H -0.000338 -0.000017 -0.000004 0.000002 -0.003493 0.476907 13 H -0.000440 0.000168 0.000147 -0.000111 0.003534 -0.027007 14 H -0.000049 -0.000023 -0.000893 0.000306 0.000000 0.000004 15 H 0.000001 0.000000 -0.000027 -0.000103 0.000002 -0.000228 16 H 0.000039 -0.000322 0.000062 0.000127 -0.000808 0.005899 13 14 15 16 1 C -0.002683 0.001946 -0.000052 0.005023 2 C 0.003896 -0.032239 0.002687 -0.003272 3 C -0.075658 0.000003 0.000163 0.006758 4 C 0.491678 -0.000378 0.005962 -0.112104 5 C -0.032156 0.407221 -0.044869 -0.051134 6 C -0.236479 -0.057754 0.382826 0.480124 7 H -0.000440 -0.000049 0.000001 0.000039 8 H 0.000168 -0.000023 0.000000 -0.000322 9 H 0.000147 -0.000893 -0.000027 0.000062 10 H -0.000111 0.000306 -0.000103 0.000127 11 H 0.003534 0.000000 0.000002 -0.000808 12 H -0.027007 0.000004 -0.000228 0.005899 13 H 0.622368 0.000630 0.003211 -0.116756 14 H 0.000630 0.454054 -0.004055 0.002463 15 H 0.003211 -0.004055 0.449854 -0.022925 16 H -0.116756 0.002463 -0.022925 0.500088 Mulliken atomic charges: 1 1 C -0.506605 2 C -0.435828 3 C -0.253391 4 C -0.495534 5 C -0.207366 6 C -0.614025 7 H 0.261418 8 H 0.235782 9 H 0.230770 10 H 0.222797 11 H 0.238310 12 H 0.194955 13 H 0.365661 14 H 0.228765 15 H 0.227552 16 H 0.306738 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009405 2 C 0.017739 3 C -0.015081 4 C 0.065083 5 C 0.021400 6 C -0.079735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.7040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0276 Y= 0.4436 Z= 0.3439 Tot= 0.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3065 YY= -36.5878 ZZ= -42.2096 XY= 0.6401 XZ= 0.6312 YZ= -0.0115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3948 YY= 2.1135 ZZ= -3.5083 XY= 0.6401 XZ= 0.6312 YZ= -0.0115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6112 YYY= -3.1211 ZZZ= 0.5841 XYY= -2.0827 XXY= 0.6813 XXZ= 0.0309 XZZ= 0.4974 YZZ= 3.6441 YYZ= 2.3006 XYZ= 0.3719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.1627 YYYY= -318.9199 ZZZZ= -75.2046 XXXY= 0.9282 XXXZ= 4.3777 YYYX= 1.5765 YYYZ= 4.9465 ZZZX= 2.3386 ZZZY= -0.6471 XXYY= -119.7810 XXZZ= -90.7540 YYZZ= -65.7525 XXYZ= 1.1949 YYXZ= -1.5040 ZZXY= 0.0785 N-N= 2.317515015521D+02 E-N=-1.001896591682D+03 KE= 2.318458571538D+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 0.006796152 -0.054368391 0.023824604 2 6 0.002728441 -0.006800393 -0.004979724 3 6 -0.005700327 0.071199855 -0.068867184 4 6 -0.044377686 -0.084986183 -0.006921615 5 6 -0.006958068 0.048508439 0.002241876 6 6 0.055027187 0.084940397 -0.011132374 7 1 0.022835650 0.008182662 0.056878787 8 1 -0.018315969 0.001864743 -0.024021184 9 1 0.000627375 -0.000739640 0.000994694 10 1 0.000977387 0.000194733 0.001244354 11 1 -0.001979532 -0.006937615 0.017665138 12 1 -0.008459494 -0.003422608 0.000512888 13 1 -0.065552549 -0.107935247 0.010080095 14 1 0.013111115 -0.027121609 0.010191378 15 1 0.004022899 0.007293035 -0.001027991 16 1 0.045217419 0.070127824 -0.006683742 ------------------------------------------------------------------- Cartesian Forces: Max 0.107935247 RMS 0.036752408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.182492162 RMS 0.026962489 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00409 0.00544 0.01160 0.01527 0.01950 Eigenvalues --- 0.02330 0.02601 0.03041 0.03350 0.04482 Eigenvalues --- 0.05436 0.06070 0.07073 0.08515 0.09392 Eigenvalues --- 0.10314 0.11308 0.12984 0.14373 0.14568 Eigenvalues --- 0.15316 0.15677 0.16000 0.16798 0.17864 Eigenvalues --- 0.19914 0.21231 0.24433 0.25589 0.29339 Eigenvalues --- 0.34470 0.35452 0.35452 0.35452 0.35549 Eigenvalues --- 0.36561 0.36818 0.36818 0.37179 0.37179 Eigenvalues --- 0.59148 0.616361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.82478165D-01 EMin= 4.08910681D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04902523 RMS(Int)= 0.00162063 Iteration 2 RMS(Cart)= 0.00189000 RMS(Int)= 0.00032180 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00032180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97041 0.00666 0.00000 0.00556 0.00544 2.97585 R2 2.87696 0.01143 0.00000 0.00777 0.00772 2.88468 R3 2.04947 0.00132 0.00000 0.00099 0.00099 2.05046 R4 2.04947 -0.00534 0.00000 -0.00389 -0.00389 2.04558 R5 2.87696 0.00202 0.00000 0.00049 0.00056 2.87752 R6 2.04947 0.00130 0.00000 0.00094 0.00094 2.05042 R7 2.04947 0.00110 0.00000 0.00080 0.00080 2.05027 R8 2.48851 0.00727 0.00000 0.00367 0.00363 2.49214 R9 3.16534 0.03181 0.00000 0.04762 0.04763 3.21297 R10 2.02277 0.00400 0.00000 0.00282 0.00282 2.02559 R11 2.02822 0.00574 0.00000 0.00408 0.00408 2.03230 R12 2.03214 0.05049 0.00000 0.03763 0.03763 2.06977 R13 2.48851 0.01534 0.00000 0.00653 0.00676 2.49526 R14 2.02277 0.00556 0.00000 0.00392 0.00392 2.02669 R15 2.55705 0.18249 0.00000 0.21164 0.21156 2.76861 R16 2.02822 0.00290 0.00000 0.00206 0.00206 2.03028 R17 2.03214 -0.03258 0.00000 -0.02324 -0.02324 2.00890 A1 2.07984 0.00941 0.00000 0.01298 0.01278 2.09262 A2 1.88035 -0.01159 0.00000 -0.01709 -0.01705 1.86329 A3 1.88035 0.01502 0.00000 0.01722 0.01718 1.89753 A4 1.36083 0.01227 0.00000 0.02259 0.02268 1.38351 A5 2.25534 -0.02558 0.00000 -0.03367 -0.03346 2.22188 A6 1.85498 -0.00338 0.00000 -0.00415 -0.00383 1.85115 A7 2.07984 0.01477 0.00000 0.01437 0.01419 2.09402 A8 1.88035 -0.02164 0.00000 -0.02156 -0.02157 1.85878 A9 1.88035 0.01372 0.00000 0.01446 0.01463 1.89498 A10 1.87838 0.00931 0.00000 0.00789 0.00817 1.88655 A11 1.87838 -0.01846 0.00000 -0.01628 -0.01648 1.86191 A12 1.85498 0.00121 0.00000 -0.00015 -0.00008 1.85490 A13 2.14790 0.02600 0.00000 0.02428 0.02413 2.17204 A14 2.06909 -0.02300 0.00000 -0.02209 -0.02239 2.04670 A15 2.02495 0.00254 0.00000 0.00662 0.00658 2.03152 A16 2.12286 0.01295 0.00000 0.01339 0.01334 2.13620 A17 2.13229 -0.04031 0.00000 -0.04324 -0.04321 2.08908 A18 2.02803 0.02737 0.00000 0.02985 0.02980 2.05783 A19 2.14790 0.00463 0.00000 0.00486 0.00496 2.15286 A20 2.06909 -0.00273 0.00000 -0.00397 -0.00407 2.06502 A21 1.97383 0.00076 0.00000 0.00566 0.00551 1.97934 A22 1.81503 -0.03212 0.00000 -0.03996 -0.03998 1.77506 A23 2.12286 0.00156 0.00000 -0.00001 -0.00054 2.12232 A24 2.13229 0.00437 0.00000 0.00820 0.00853 2.14082 A25 1.90789 0.01394 0.00000 0.01578 0.01594 1.92383 A26 0.94758 0.05992 0.00000 0.08749 0.08748 1.03506 A27 2.02803 -0.00593 0.00000 -0.00819 -0.00966 2.01837 A28 2.59148 0.00309 0.00000 0.00960 0.00993 2.60141 D1 0.64560 0.00745 0.00000 0.00645 0.00661 0.65221 D2 -1.49863 0.00265 0.00000 0.00381 0.00393 -1.49470 D3 2.78983 0.00517 0.00000 0.00750 0.00766 2.79749 D4 2.14423 0.01835 0.00000 0.02755 0.02759 2.17183 D5 0.00000 0.01355 0.00000 0.02491 0.02492 0.02492 D6 -1.99472 0.01606 0.00000 0.02859 0.02865 -1.96608 D7 -2.14423 0.01613 0.00000 0.02280 0.02300 -2.12123 D8 1.99472 0.01133 0.00000 0.02015 0.02033 2.01505 D9 0.00000 0.01384 0.00000 0.02384 0.02406 0.02406 D10 -0.45623 0.01228 0.00000 0.02040 0.02072 -0.43551 D11 3.00237 -0.00846 0.00000 -0.01332 -0.01286 2.98951 D12 -2.26709 0.01995 0.00000 0.02930 0.02914 -2.23794 D13 1.19151 -0.00079 0.00000 -0.00442 -0.00444 1.18707 D14 2.24793 0.01323 0.00000 0.01500 0.01529 2.26322 D15 -0.57666 -0.00750 0.00000 -0.01872 -0.01829 -0.59495 D16 0.18082 0.02487 0.00000 0.03393 0.03402 0.21484 D17 2.84246 0.03149 0.00000 0.05130 0.05127 2.89373 D18 2.32602 0.01440 0.00000 0.02203 0.02222 2.34824 D19 -1.29553 0.02101 0.00000 0.03940 0.03947 -1.25606 D20 -1.96438 0.01131 0.00000 0.01775 0.01799 -1.94640 D21 0.69726 0.01792 0.00000 0.03512 0.03523 0.73249 D22 3.14159 -0.00815 0.00000 -0.01363 -0.01373 3.12786 D23 0.00000 -0.01340 0.00000 -0.02698 -0.02681 -0.02681 D24 -0.30963 0.00767 0.00000 0.01437 0.01470 -0.29493 D25 2.83197 0.00242 0.00000 0.00103 0.00162 2.83358 D26 -0.64303 0.00416 0.00000 0.01291 0.01299 -0.63004 D27 2.49856 -0.00082 0.00000 0.00025 0.00049 2.49906 D28 -0.98382 -0.00865 0.00000 -0.01194 -0.01168 -0.99551 D29 3.14159 0.00020 0.00000 0.00260 0.00248 -3.13911 D30 0.00000 0.04304 0.00000 0.06741 0.06729 0.06729 D31 2.61439 -0.01400 0.00000 -0.02608 -0.02580 2.58858 D32 0.45662 -0.00515 0.00000 -0.01155 -0.01164 0.44498 D33 -2.68497 0.03769 0.00000 0.05326 0.05317 -2.63181 D34 1.43412 0.00732 0.00000 0.00977 0.00933 1.44346 D35 -2.55736 -0.00385 0.00000 -0.00753 -0.00844 -2.56580 D36 -0.65641 -0.01267 0.00000 -0.01690 -0.01536 -0.67177 Item Value Threshold Converged? Maximum Force 0.182492 0.000450 NO RMS Force 0.026962 0.000300 NO Maximum Displacement 0.242243 0.001800 NO RMS Displacement 0.050338 0.001200 NO Predicted change in Energy=-6.559791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789985 -0.007642 0.885264 2 6 0 0.784729 0.002642 0.882764 3 6 0 -1.547313 -0.814028 -0.166602 4 6 0 -1.064162 -1.135079 -1.350950 5 6 0 1.543473 0.009815 -0.437435 6 6 0 0.969343 0.243183 -1.603397 7 1 0 -1.096316 -0.867543 1.471848 8 1 0 -1.142243 0.862959 1.423523 9 1 0 1.099494 -0.868697 1.447556 10 1 0 1.125577 0.867293 1.442525 11 1 0 -2.607752 -0.909343 -0.042704 12 1 0 -1.622891 -1.715923 -2.063009 13 1 0 -0.063648 -0.795147 -1.639123 14 1 0 2.588999 0.248252 -0.422024 15 1 0 1.531865 0.239182 -2.518734 16 1 0 -0.057537 0.502253 -1.695589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574749 0.000000 3 C 1.526507 2.684499 0.000000 4 C 2.519313 3.114849 1.318783 0.000000 5 C 2.682325 1.522719 3.210145 2.990828 0.000000 6 C 3.058036 2.504584 3.084742 2.469510 1.320437 7 H 1.085057 2.154663 1.700229 2.835630 3.373960 8 H 1.082476 2.178483 2.346244 3.419934 3.376995 9 H 2.151213 1.085033 3.100658 3.547393 2.126521 10 H 2.178400 1.084956 3.544075 4.075285 2.108116 11 H 2.231248 3.632786 1.071898 2.035960 4.270051 12 H 3.507744 4.174647 2.101306 1.075446 3.955568 13 H 2.742309 2.777791 2.090439 1.095274 2.162141 14 H 3.632081 2.240131 4.278172 4.015232 1.072480 15 H 4.127845 3.490609 4.015359 3.160960 2.093931 16 H 2.730801 2.758066 2.507953 1.952672 2.094918 6 7 8 9 10 6 C 0.000000 7 H 3.867531 0.000000 8 H 3.742348 1.731785 0.000000 9 H 3.249851 2.195945 2.832771 0.000000 10 H 3.113127 2.819100 2.267904 1.736192 0.000000 11 H 4.069360 2.140106 2.727378 3.995773 4.393186 12 H 3.281618 3.673178 4.363205 4.522525 5.149353 13 H 1.465086 3.278686 3.645886 3.299377 3.697906 14 H 2.004732 4.291072 4.207859 2.638471 2.449767 15 H 1.074378 4.904785 4.804304 4.140747 4.031273 16 H 1.063062 3.603895 3.321981 3.619059 3.373540 11 12 13 14 15 11 H 0.000000 12 H 2.387918 0.000000 13 H 3.005671 1.859770 0.000000 14 H 5.337614 4.928572 3.099443 0.000000 15 H 4.958453 3.739331 2.095045 2.348149 0.000000 16 H 3.350855 2.739641 1.298643 2.947989 1.809136 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 0.760188 1.171387 0.311653 2 6 0 -0.727542 1.236338 -0.200479 3 6 0 1.624792 -0.043675 -0.014394 4 6 0 1.152249 -1.246099 -0.279101 5 6 0 -1.578099 -0.026353 -0.229364 6 6 0 -1.228898 -1.150655 0.368597 7 1 0 1.382001 1.572935 -0.481730 8 1 0 0.869138 1.848334 1.149284 9 1 0 -0.689679 1.640178 -1.206847 10 1 0 -1.267795 1.962087 0.398307 11 1 0 2.667138 0.015935 0.228360 12 1 0 1.792089 -2.077109 -0.517033 13 1 0 0.071891 -1.423510 -0.247826 14 1 0 -2.637933 0.076985 -0.356987 15 1 0 -1.850121 -2.026287 0.328143 16 1 0 -0.352869 -1.235209 0.964856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8803930 3.5025209 2.2102655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4877276546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.530769488 A.U. after 12 cycles Convg = 0.7365D-08 -V/T = 1.9996 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 0.006868843 -0.053805988 0.019536817 2 6 0.002047566 -0.006518329 -0.004764005 3 6 -0.008437123 0.063725502 -0.065966144 4 6 -0.010115437 -0.045253663 -0.006109657 5 6 -0.010061263 0.046158833 -0.002936012 6 6 0.045925277 0.058178948 -0.005658654 7 1 0.021345729 0.010115476 0.052225221 8 1 -0.015992704 0.002772413 -0.022160257 9 1 0.002752909 -0.000057412 -0.000329455 10 1 -0.001283225 0.000133619 0.002568829 11 1 -0.000702577 -0.007870342 0.016728738 12 1 -0.004840746 -0.001231807 0.002326768 13 1 -0.061800597 -0.079960566 0.007790915 14 1 0.010207160 -0.027593045 0.009458509 15 1 0.003943342 0.006926806 0.000449352 16 1 0.020142847 0.034279555 -0.003160965 ------------------------------------------------------------------- Cartesian Forces: Max 0.079960566 RMS 0.028556525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118916932 RMS 0.017104335 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.74D-02 DEPred=-6.56D-02 R= 8.75D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9988D-01 Trust test= 8.75D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07709353 RMS(Int)= 0.02428105 Iteration 2 RMS(Cart)= 0.02958652 RMS(Int)= 0.00200775 Iteration 3 RMS(Cart)= 0.00117115 RMS(Int)= 0.00177756 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00177756 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00177756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97585 0.00074 0.01088 0.00000 0.01034 2.98619 R2 2.88468 0.00250 0.01544 0.00000 0.01534 2.90002 R3 2.05046 0.00033 0.00198 0.00000 0.00199 2.05245 R4 2.04558 -0.00359 -0.00778 0.00000 -0.00778 2.03781 R5 2.87752 -0.00083 0.00112 0.00000 0.00155 2.87907 R6 2.05042 0.00067 0.00189 0.00000 0.00189 2.05230 R7 2.05027 0.00103 0.00160 0.00000 0.00160 2.05187 R8 2.49214 0.00380 0.00727 0.00000 0.00712 2.49926 R9 3.21297 0.02943 0.09525 0.00000 0.09524 3.30821 R10 2.02559 0.00333 0.00565 0.00000 0.00565 2.03124 R11 2.03230 0.00164 0.00816 0.00000 0.00816 2.04045 R12 2.06977 0.01328 0.07526 0.00000 0.07511 2.14488 R13 2.49526 0.00834 0.01352 0.00000 0.01478 2.51004 R14 2.02669 0.00395 0.00784 0.00000 0.00784 2.03454 R15 2.76861 0.11892 0.42313 0.00000 0.42256 3.19117 R16 2.03028 0.00166 0.00412 0.00000 0.00412 2.03440 R17 2.00890 -0.01083 -0.04649 0.00000 -0.04649 1.96241 A1 2.09262 0.00714 0.02557 0.00000 0.02474 2.11736 A2 1.86329 -0.01034 -0.03411 0.00000 -0.03388 1.82941 A3 1.89753 0.01387 0.03436 0.00000 0.03401 1.93153 A4 1.38351 0.01511 0.04536 0.00000 0.04582 1.42933 A5 2.22188 -0.02344 -0.06692 0.00000 -0.06585 2.15603 A6 1.85115 -0.00354 -0.00766 0.00000 -0.00582 1.84533 A7 2.09402 0.00597 0.02837 0.00000 0.02724 2.12127 A8 1.85878 -0.01049 -0.04313 0.00000 -0.04310 1.81568 A9 1.89498 0.00752 0.02927 0.00000 0.03025 1.92523 A10 1.88655 0.00583 0.01633 0.00000 0.01786 1.90441 A11 1.86191 -0.00942 -0.03295 0.00000 -0.03403 1.82788 A12 1.85490 0.00025 -0.00015 0.00000 0.00033 1.85523 A13 2.17204 0.01798 0.04827 0.00000 0.04734 2.21938 A14 2.04670 -0.01861 -0.04478 0.00000 -0.04638 2.00032 A15 2.03152 0.00460 0.01315 0.00000 0.01272 2.04425 A16 2.13620 0.00580 0.02667 0.00000 0.02642 2.16262 A17 2.08908 -0.02232 -0.08642 0.00000 -0.08639 2.00269 A18 2.05783 0.01650 0.05960 0.00000 0.05942 2.11724 A19 2.15286 0.00463 0.00992 0.00000 0.01022 2.16308 A20 2.06502 -0.00665 -0.00814 0.00000 -0.00858 2.05644 A21 1.97934 0.00496 0.01102 0.00000 0.01027 1.98961 A22 1.77506 -0.01649 -0.07995 0.00000 -0.07943 1.69562 A23 2.12232 -0.00020 -0.00109 0.00000 -0.00392 2.11840 A24 2.14082 0.00204 0.01706 0.00000 0.01824 2.15906 A25 1.92383 0.00893 0.03187 0.00000 0.03172 1.95555 A26 1.03506 0.03021 0.17496 0.00000 0.17413 1.20919 A27 2.01837 -0.00303 -0.01931 0.00000 -0.02733 1.99105 A28 2.60141 -0.00317 0.01986 0.00000 0.02155 2.62296 D1 0.65221 0.00149 0.01322 0.00000 0.01407 0.66628 D2 -1.49470 -0.00157 0.00786 0.00000 0.00853 -1.48617 D3 2.79749 -0.00019 0.01532 0.00000 0.01625 2.81374 D4 2.17183 0.01554 0.05519 0.00000 0.05548 2.22730 D5 0.02492 0.01248 0.04983 0.00000 0.04994 0.07486 D6 -1.96608 0.01387 0.05729 0.00000 0.05765 -1.90843 D7 -2.12123 0.01288 0.04601 0.00000 0.04712 -2.07411 D8 2.01505 0.00981 0.04066 0.00000 0.04158 2.05663 D9 0.02406 0.01120 0.04811 0.00000 0.04929 0.07335 D10 -0.43551 0.01185 0.04143 0.00000 0.04311 -0.39240 D11 2.98951 -0.00521 -0.02573 0.00000 -0.02305 2.96646 D12 -2.23794 0.01596 0.05829 0.00000 0.05731 -2.18063 D13 1.18707 -0.00110 -0.00887 0.00000 -0.00885 1.17823 D14 2.26322 0.00854 0.03058 0.00000 0.03222 2.29544 D15 -0.59495 -0.00852 -0.03658 0.00000 -0.03394 -0.62889 D16 0.21484 0.01283 0.06805 0.00000 0.06859 0.28343 D17 2.89373 0.02142 0.10253 0.00000 0.10234 2.99606 D18 2.34824 0.00804 0.04445 0.00000 0.04556 2.39380 D19 -1.25606 0.01663 0.07893 0.00000 0.07931 -1.17676 D20 -1.94640 0.00646 0.03597 0.00000 0.03735 -1.90905 D21 0.73249 0.01505 0.07046 0.00000 0.07109 0.80358 D22 3.12786 -0.00661 -0.02746 0.00000 -0.02791 3.09995 D23 -0.02681 -0.00791 -0.05362 0.00000 -0.05239 -0.07920 D24 -0.29493 0.00687 0.02940 0.00000 0.03127 -0.26366 D25 2.83358 0.00558 0.00324 0.00000 0.00679 2.84037 D26 -0.63004 0.00152 0.02599 0.00000 0.02644 -0.60360 D27 2.49906 0.00022 0.00099 0.00000 0.00245 2.50151 D28 -0.99551 -0.00346 -0.02337 0.00000 -0.02198 -1.01749 D29 -3.13911 -0.00101 0.00496 0.00000 0.00447 -3.13464 D30 0.06729 0.02216 0.13457 0.00000 0.13390 0.20119 D31 2.58858 -0.00890 -0.05161 0.00000 -0.05009 2.53850 D32 0.44498 -0.00646 -0.02328 0.00000 -0.02363 0.42135 D33 -2.63181 0.01671 0.10633 0.00000 0.10579 -2.52602 D34 1.44346 0.00298 0.01867 0.00000 0.01624 1.45970 D35 -2.56580 -0.00291 -0.01688 0.00000 -0.02207 -2.58786 D36 -0.67177 -0.00524 -0.03071 0.00000 -0.02227 -0.69404 Item Value Threshold Converged? Maximum Force 0.118917 0.000450 NO RMS Force 0.017104 0.000300 NO Maximum Displacement 0.467454 0.001800 NO RMS Displacement 0.100125 0.001200 NO Predicted change in Energy=-3.730735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798907 -0.023819 0.869410 2 6 0 0.780980 0.007794 0.861557 3 6 0 -1.585427 -0.843891 -0.162066 4 6 0 -1.166418 -1.246382 -1.350165 5 6 0 1.571150 0.031323 -0.440844 6 6 0 1.045199 0.336085 -1.621845 7 1 0 -1.056736 -0.864667 1.506691 8 1 0 -1.194628 0.849365 1.363187 9 1 0 1.064756 -0.870500 1.433867 10 1 0 1.143514 0.865539 1.419953 11 1 0 -2.637738 -0.927215 0.040613 12 1 0 -1.753483 -1.855050 -2.021554 13 1 0 -0.136499 -0.870077 -1.643302 14 1 0 2.634284 0.190313 -0.380846 15 1 0 1.641291 0.333739 -2.518305 16 1 0 0.100291 0.749620 -1.742438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580223 0.000000 3 C 1.534625 2.715337 0.000000 4 C 2.560515 3.202660 1.322553 0.000000 5 C 2.708685 1.523539 3.287506 3.154944 0.000000 6 C 3.120354 2.518903 3.231639 2.732995 1.328257 7 H 1.086108 2.134148 1.750627 2.884330 3.391382 8 H 1.078360 2.205199 2.312192 3.428590 3.401948 9 H 2.123374 1.086033 3.093732 3.587514 2.141089 10 H 2.206140 1.085801 3.587765 4.179659 2.083592 11 H 2.210052 3.638107 1.074886 2.049613 4.343424 12 H 3.552787 4.266852 2.123295 1.079762 4.136452 13 H 2.732884 2.808335 2.072230 1.135019 2.274751 14 H 3.660026 2.238663 4.350104 4.177201 1.076630 15 H 4.190349 3.502834 4.165380 3.427035 2.100529 16 H 2.868539 2.791852 2.806866 2.396342 2.091297 6 7 8 9 10 6 C 0.000000 7 H 3.955714 0.000000 8 H 3.767054 1.725547 0.000000 9 H 3.285363 2.122749 2.840378 0.000000 10 H 3.089098 2.800400 2.338888 1.737880 0.000000 11 H 4.233641 2.157050 2.643483 3.956366 4.406179 12 H 3.576795 3.730259 4.368369 4.566371 5.257202 13 H 1.688697 3.281665 3.621477 3.303330 3.746242 14 H 2.021514 4.277781 4.258705 2.623343 2.433352 15 H 1.076556 4.991606 4.834697 4.171601 4.005056 16 H 1.038462 3.808080 3.366255 3.693765 3.332037 11 12 13 14 15 11 H 0.000000 12 H 2.428028 0.000000 13 H 3.015797 1.930773 0.000000 14 H 5.405618 5.111549 3.224199 0.000000 15 H 5.142777 4.069650 2.318478 2.361215 0.000000 16 H 3.672580 3.209157 1.639913 2.930508 1.774713 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 -0.748053 -1.164728 0.326620 2 6 0 0.736676 -1.217582 -0.211795 3 6 0 -1.665264 0.027162 0.021342 4 6 0 -1.297812 1.253945 -0.309006 5 6 0 1.609669 0.029867 -0.265882 6 6 0 1.341551 1.151686 0.392829 7 1 0 -1.343743 -1.626295 -0.455519 8 1 0 -0.861690 -1.797381 1.192471 9 1 0 0.639294 -1.627175 -1.212903 10 1 0 1.318244 -1.937110 0.356554 11 1 0 -2.695286 -0.120051 0.291088 12 1 0 -1.990918 2.046191 -0.549494 13 1 0 -0.177808 1.436627 -0.286917 14 1 0 2.650274 -0.095271 -0.512080 15 1 0 1.984666 2.011940 0.319765 16 1 0 0.616373 1.226423 1.132380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8497449 3.1990813 2.1050365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 225.5104929277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.585889885 A.U. after 14 cycles Convg = 0.5360D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007111238 -0.052339472 0.011776342 2 6 0.001491154 -0.005239064 -0.004494226 3 6 -0.014628448 0.049343898 -0.056829060 4 6 0.032398145 0.002876201 -0.000459827 5 6 -0.014862602 0.040156317 -0.012082008 6 6 0.052290819 0.023457590 0.004664014 7 1 0.017283173 0.012917107 0.043144614 8 1 -0.011929459 0.004886078 -0.018442744 9 1 0.007395900 0.001200666 -0.003030587 10 1 -0.005878540 0.000178552 0.005533996 11 1 0.001150207 -0.008574000 0.014098889 12 1 0.001113509 0.003437508 0.004577771 13 1 -0.057413336 -0.053051998 0.003052646 14 1 0.004669304 -0.028756286 0.007426513 15 1 0.004680872 0.005300222 0.002987103 16 1 -0.024871937 0.004206683 -0.001923434 ------------------------------------------------------------------- Cartesian Forces: Max 0.057413336 RMS 0.023360939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046424715 RMS 0.009684874 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.095 exceeds DXMaxT= 0.505 scaled by 0.922 Quartic linear search produced a step of 1.68336. Iteration 1 RMS(Cart)= 0.10931637 RMS(Int)= 0.05598361 Iteration 2 RMS(Cart)= 0.03429128 RMS(Int)= 0.03024401 Iteration 3 RMS(Cart)= 0.02972991 RMS(Int)= 0.00806129 Iteration 4 RMS(Cart)= 0.00849238 RMS(Int)= 0.00456256 Iteration 5 RMS(Cart)= 0.00002556 RMS(Int)= 0.00456252 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00456252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98619 -0.00541 0.01741 0.00000 0.01659 3.00278 R2 2.90002 -0.00817 0.02582 0.00000 0.02630 2.92632 R3 2.05245 -0.00051 0.00334 0.00000 0.00353 2.05598 R4 2.03781 -0.00011 -0.01309 0.00000 -0.01309 2.02471 R5 2.87907 -0.00339 0.00261 0.00000 0.00385 2.88293 R6 2.05230 -0.00064 0.00318 0.00000 0.00318 2.05548 R7 2.05187 0.00102 0.00269 0.00000 0.00269 2.05455 R8 2.49926 -0.00274 0.01199 0.00000 0.01195 2.51121 R9 3.30821 0.02359 0.16032 0.00000 0.15996 3.46817 R10 2.03124 0.00220 0.00950 0.00000 0.00950 2.04074 R11 2.04045 -0.00539 0.01373 0.00000 0.01373 2.05418 R12 2.14488 -0.03175 0.12643 0.00000 0.12547 2.27034 R13 2.51004 -0.00436 0.02488 0.00000 0.02816 2.53820 R14 2.03454 0.00078 0.01320 0.00000 0.01320 2.04774 R15 3.19117 0.04642 0.71132 0.00000 0.70935 3.90053 R16 2.03440 0.00009 0.00693 0.00000 0.00693 2.04132 R17 1.96241 0.02453 -0.07825 0.00000 -0.07825 1.88416 A1 2.11736 0.00384 0.04165 0.00000 0.04039 2.15776 A2 1.82941 -0.00763 -0.05704 0.00000 -0.05667 1.77274 A3 1.93153 0.01046 0.05725 0.00000 0.05585 1.98738 A4 1.42933 0.01700 0.07713 0.00000 0.07808 1.50741 A5 2.15603 -0.01813 -0.11085 0.00000 -0.10824 2.04779 A6 1.84533 -0.00331 -0.00980 0.00000 -0.00468 1.84065 A7 2.12127 -0.00284 0.04586 0.00000 0.04262 2.16388 A8 1.81568 0.00354 -0.07256 0.00000 -0.07236 1.74332 A9 1.92523 -0.00164 0.05093 0.00000 0.05362 1.97885 A10 1.90441 -0.00041 0.03006 0.00000 0.03411 1.93851 A11 1.82788 0.00247 -0.05729 0.00000 -0.05999 1.76789 A12 1.85523 -0.00114 0.00055 0.00000 0.00236 1.85759 A13 2.21938 0.00545 0.07969 0.00000 0.07710 2.29648 A14 2.00032 -0.01047 -0.07807 0.00000 -0.08182 1.91850 A15 2.04425 0.00706 0.02142 0.00000 0.01919 2.06343 A16 2.16262 -0.00346 0.04448 0.00000 0.04396 2.20658 A17 2.00269 0.00254 -0.14543 0.00000 -0.14584 1.85686 A18 2.11724 0.00099 0.10002 0.00000 0.09989 2.21713 A19 2.16308 0.00489 0.01720 0.00000 0.01716 2.18024 A20 2.05644 -0.01054 -0.01444 0.00000 -0.01522 2.04122 A21 1.98961 0.00854 0.01729 0.00000 0.01561 2.00522 A22 1.69562 -0.00113 -0.13372 0.00000 -0.13047 1.56515 A23 2.11840 -0.00211 -0.00660 0.00000 -0.01314 2.10526 A24 2.15906 -0.00053 0.03071 0.00000 0.03151 2.19057 A25 1.95555 0.00397 0.05339 0.00000 0.04871 2.00425 A26 1.20919 -0.00150 0.29313 0.00000 0.28775 1.49694 A27 1.99105 0.00250 -0.04600 0.00000 -0.06672 1.92433 A28 2.62296 -0.01151 0.03627 0.00000 0.03980 2.66276 D1 0.66628 -0.00468 0.02369 0.00000 0.02591 0.69219 D2 -1.48617 -0.00530 0.01437 0.00000 0.01618 -1.46999 D3 2.81374 -0.00510 0.02735 0.00000 0.03003 2.84376 D4 2.22730 0.01208 0.09339 0.00000 0.09425 2.32155 D5 0.07486 0.01145 0.08406 0.00000 0.08451 0.15937 D6 -1.90843 0.01166 0.09705 0.00000 0.09836 -1.81007 D7 -2.07411 0.00895 0.07932 0.00000 0.08190 -1.99221 D8 2.05663 0.00832 0.07000 0.00000 0.07217 2.12880 D9 0.07335 0.00853 0.08298 0.00000 0.08602 0.15937 D10 -0.39240 0.01104 0.07257 0.00000 0.07645 -0.31595 D11 2.96646 -0.00095 -0.03879 0.00000 -0.03151 2.93495 D12 -2.18063 0.00996 0.09647 0.00000 0.09339 -2.08725 D13 1.17823 -0.00203 -0.01489 0.00000 -0.01457 1.16366 D14 2.29544 0.00316 0.05423 0.00000 0.05850 2.35394 D15 -0.62889 -0.00883 -0.05713 0.00000 -0.04945 -0.67834 D16 0.28343 0.00009 0.11547 0.00000 0.11701 0.40045 D17 2.99606 0.00982 0.17227 0.00000 0.17183 -3.11529 D18 2.39380 0.00249 0.07669 0.00000 0.07983 2.47363 D19 -1.17676 0.01222 0.13350 0.00000 0.13465 -1.04210 D20 -1.90905 0.00222 0.06287 0.00000 0.06665 -1.84241 D21 0.80358 0.01195 0.11967 0.00000 0.12147 0.92505 D22 3.09995 -0.00447 -0.04698 0.00000 -0.04808 3.05188 D23 -0.07920 -0.00199 -0.08819 0.00000 -0.08399 -0.16319 D24 -0.26366 0.00590 0.05263 0.00000 0.05727 -0.20639 D25 2.84037 0.00837 0.01142 0.00000 0.02136 2.86173 D26 -0.60360 -0.00176 0.04450 0.00000 0.04524 -0.55836 D27 2.50151 0.00054 0.00412 0.00000 0.00767 2.50917 D28 -1.01749 0.00101 -0.03700 0.00000 -0.03342 -1.05091 D29 -3.13464 -0.00209 0.00753 0.00000 0.00687 -3.12777 D30 0.20119 -0.00149 0.22540 0.00000 0.22388 0.42507 D31 2.53850 -0.00422 -0.08432 0.00000 -0.08048 2.45802 D32 0.42135 -0.00733 -0.03979 0.00000 -0.04019 0.38116 D33 -2.52602 -0.00672 0.17809 0.00000 0.17683 -2.34919 D34 1.45970 -0.00053 0.02734 0.00000 0.02157 1.48127 D35 -2.58786 -0.00181 -0.03715 0.00000 -0.05046 -2.63832 D36 -0.69404 -0.00053 -0.03749 0.00000 -0.01775 -0.71178 Item Value Threshold Converged? Maximum Force 0.046425 0.000450 NO RMS Force 0.009685 0.000300 NO Maximum Displacement 0.717966 0.001800 NO RMS Displacement 0.165733 0.001200 NO Predicted change in Energy=-3.953042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815693 -0.052986 0.836704 2 6 0 0.771679 0.017035 0.820145 3 6 0 -1.647318 -0.898152 -0.159326 4 6 0 -1.337457 -1.432051 -1.336120 5 6 0 1.609465 0.073264 -0.453566 6 6 0 1.166400 0.501776 -1.646940 7 1 0 -0.991414 -0.851822 1.554116 8 1 0 -1.283605 0.815114 1.255546 9 1 0 1.003890 -0.872168 1.401969 10 1 0 1.172112 0.861398 1.375805 11 1 0 -2.673669 -0.952982 0.172055 12 1 0 -1.968980 -2.081990 -1.936441 13 1 0 -0.262965 -0.987258 -1.637815 14 1 0 2.686142 0.093312 -0.332785 15 1 0 1.817779 0.500136 -2.508673 16 1 0 0.405264 1.129551 -1.790762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589001 0.000000 3 C 1.548542 2.765588 0.000000 4 C 2.625876 3.346309 1.328874 0.000000 5 C 2.749932 1.525578 3.411285 3.424796 0.000000 6 C 3.225669 2.545052 3.477039 3.178930 1.343157 7 H 1.087978 2.098123 1.835277 2.968144 3.413377 8 H 1.071432 2.247375 2.251539 3.430653 3.441113 9 H 2.073998 1.087715 3.076885 3.645890 2.168773 10 H 2.253463 1.087223 3.660851 4.348838 2.039371 11 H 2.168831 3.637495 1.079915 2.071126 4.448575 12 H 3.624536 4.417678 2.159416 1.087027 4.432754 13 H 2.702151 2.849677 2.027388 1.201414 2.456246 14 H 3.694855 2.236121 4.448816 4.418457 1.083616 15 H 4.293328 3.522604 4.413789 3.881203 2.109283 16 H 3.129330 2.861606 3.314552 3.131386 2.086608 6 7 8 9 10 6 C 0.000000 7 H 4.090862 0.000000 8 H 3.811185 1.718486 0.000000 9 H 3.348131 2.001200 2.846225 0.000000 10 H 3.044068 2.765459 2.459096 1.741906 0.000000 11 H 4.491235 2.179520 2.496476 3.878616 4.419392 12 H 4.073115 3.827916 4.364828 4.631048 5.431480 13 H 2.064071 3.276798 3.558340 3.295217 3.815610 14 H 2.050235 4.240058 4.336207 2.602210 2.408635 15 H 1.080223 5.121094 4.887447 4.223595 3.954310 16 H 0.997052 4.130951 3.497305 3.815595 3.269115 11 12 13 14 15 11 H 0.000000 12 H 2.493391 0.000000 13 H 3.014680 2.048928 0.000000 14 H 5.484265 5.382733 3.401171 0.000000 15 H 5.428716 4.618914 2.701893 2.377824 0.000000 16 H 4.203501 3.996530 2.225039 2.898602 1.704922 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 -0.735055 -1.142825 0.350342 2 6 0 0.742688 -1.185242 -0.232241 3 6 0 -1.729193 0.014130 0.083648 4 6 0 -1.540188 1.259018 -0.341134 5 6 0 1.657275 0.032132 -0.326683 6 6 0 1.542898 1.139804 0.424350 7 1 0 -1.284414 -1.697339 -0.407559 8 1 0 -0.859540 -1.699061 1.257575 9 1 0 0.543274 -1.601840 -1.217027 10 1 0 1.387312 -1.896757 0.277918 11 1 0 -2.720652 -0.271877 0.402122 12 1 0 -2.314017 1.985700 -0.575116 13 1 0 -0.353039 1.443423 -0.333032 14 1 0 2.635447 -0.121388 -0.766950 15 1 0 2.223080 1.968202 0.290223 16 1 0 1.112008 1.188839 1.322149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8561447 2.7576971 1.9400537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.0209111199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.592094275 A.U. after 14 cycles Convg = 0.5108D-08 -V/T = 2.0025 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 0.008114758 -0.048290708 0.001959668 2 6 0.002237495 -0.002824629 -0.004500533 3 6 -0.025662119 0.026441975 -0.037233021 4 6 0.070290357 0.044676019 0.009851458 5 6 -0.020476276 0.030091981 -0.025876662 6 6 0.086117557 -0.020871857 0.022486691 7 1 0.008148997 0.015301104 0.028847641 8 1 -0.006427860 0.009685377 -0.012411438 9 1 0.016381167 0.002999815 -0.007544852 10 1 -0.013676120 0.000738116 0.011102943 11 1 0.002488791 -0.008651565 0.008511801 12 1 0.008665852 0.010177622 0.006464032 13 1 -0.060540070 -0.050160271 -0.004200876 14 1 -0.004209970 -0.029989636 0.002579005 15 1 0.007116312 0.000613377 0.006423850 16 1 -0.078568872 0.020063279 -0.006459707 ------------------------------------------------------------------- Cartesian Forces: Max 0.086117557 RMS 0.028445025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073542623 RMS 0.014510335 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00478 0.01026 0.01567 0.01917 Eigenvalues --- 0.02249 0.02481 0.02943 0.03223 0.05145 Eigenvalues --- 0.05383 0.06091 0.06254 0.08247 0.09678 Eigenvalues --- 0.10866 0.10986 0.11824 0.12910 0.14591 Eigenvalues --- 0.15111 0.15950 0.15961 0.17722 0.18390 Eigenvalues --- 0.19993 0.21432 0.23916 0.25627 0.29400 Eigenvalues --- 0.34190 0.35442 0.35452 0.35454 0.35567 Eigenvalues --- 0.36808 0.36815 0.37171 0.37177 0.40566 Eigenvalues --- 0.59499 0.616821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.66929892D-02 EMin= 3.90136874D-03 Quartic linear search produced a step of -0.45105. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.08231408 RMS(Int)= 0.00657966 Iteration 2 RMS(Cart)= 0.00671300 RMS(Int)= 0.00106030 Iteration 3 RMS(Cart)= 0.00006685 RMS(Int)= 0.00105742 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00105742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00278 -0.00698 -0.00748 -0.01336 -0.02061 2.98217 R2 2.92632 -0.01426 -0.01186 -0.03253 -0.04368 2.88264 R3 2.05598 -0.00042 -0.00159 -0.00529 -0.00668 2.04930 R4 2.02471 0.00580 0.00591 0.00480 0.01071 2.03542 R5 2.88293 -0.00303 -0.00174 -0.00712 -0.00957 2.87336 R6 2.05548 -0.00299 -0.00143 -0.00331 -0.00474 2.05074 R7 2.05455 0.00121 -0.00121 0.00226 0.00105 2.05560 R8 2.51121 -0.01221 -0.00539 -0.00860 -0.01350 2.49771 R9 3.46817 0.01277 -0.07215 0.14367 0.07117 3.53934 R10 2.04074 0.00069 -0.00429 0.00309 -0.00119 2.03955 R11 2.05418 -0.01469 -0.00619 -0.01825 -0.02444 2.02974 R12 2.27034 -0.06972 -0.05659 -0.09428 -0.15062 2.11972 R13 2.53820 -0.02212 -0.01270 -0.01578 -0.02966 2.50854 R14 2.04774 -0.00445 -0.00595 -0.00272 -0.00868 2.03906 R15 3.90053 0.00351 -0.31995 0.10247 -0.21712 3.68341 R16 2.04132 -0.00083 -0.00313 -0.00054 -0.00366 2.03766 R17 1.88416 0.07354 0.03530 0.08911 0.12441 2.00856 A1 2.15776 -0.00071 -0.01822 0.00848 -0.01076 2.14700 A2 1.77274 -0.00205 0.02556 0.00097 0.02633 1.79907 A3 1.98738 0.00345 -0.02519 0.01685 -0.00961 1.97777 A4 1.50741 0.01415 -0.03522 0.09978 0.06488 1.57229 A5 2.04779 -0.00729 0.04882 -0.07154 -0.02521 2.02258 A6 1.84065 -0.00291 0.00211 -0.00333 -0.00210 1.83855 A7 2.16388 -0.00638 -0.01922 0.00040 -0.01919 2.14469 A8 1.74332 0.01647 0.03264 0.04101 0.07438 1.81770 A9 1.97885 -0.01275 -0.02419 -0.03928 -0.06339 1.91546 A10 1.93851 -0.00982 -0.01538 -0.02905 -0.04505 1.89346 A11 1.76789 0.01408 0.02706 0.03011 0.05781 1.82570 A12 1.85759 -0.00299 -0.00107 -0.00871 -0.00877 1.84882 A13 2.29648 -0.01017 -0.03478 -0.00692 -0.04071 2.25577 A14 1.91850 0.00210 0.03691 -0.01619 0.02093 1.93943 A15 2.06343 0.00864 -0.00865 0.03195 0.02332 2.08675 A16 2.20658 -0.01272 -0.01983 -0.02460 -0.04449 2.16210 A17 1.85686 0.02815 0.06578 0.04439 0.11046 1.96732 A18 2.21713 -0.01510 -0.04505 -0.01971 -0.06490 2.15224 A19 2.18024 0.00752 -0.00774 0.03074 0.02126 2.20149 A20 2.04122 -0.01254 0.00687 -0.04285 -0.03623 2.00500 A21 2.00522 0.00717 -0.00704 0.04137 0.03471 2.03993 A22 1.56515 0.00314 0.05885 -0.01520 0.04226 1.60741 A23 2.10526 -0.00472 0.00593 -0.01262 -0.00676 2.09850 A24 2.19057 -0.00096 -0.01421 0.00213 -0.01469 2.17588 A25 2.00425 0.00211 -0.02197 0.01723 -0.00285 2.00140 A26 1.49694 -0.01575 -0.12979 -0.04773 -0.17673 1.32021 A27 1.92433 0.00948 0.03009 0.02876 0.06039 1.98471 A28 2.66276 -0.01984 -0.01795 -0.05645 -0.07583 2.58693 D1 0.69219 -0.00674 -0.01169 -0.03701 -0.04975 0.64244 D2 -1.46999 -0.00430 -0.00730 -0.03540 -0.04353 -1.51352 D3 2.84376 -0.00506 -0.01354 -0.03304 -0.04684 2.79692 D4 2.32155 0.00904 -0.04251 0.08801 0.04507 2.36662 D5 0.15937 0.01148 -0.03812 0.08962 0.05129 0.21066 D6 -1.81007 0.01072 -0.04436 0.09198 0.04798 -1.76208 D7 -1.99221 0.00589 -0.03694 0.09156 0.05350 -1.93871 D8 2.12880 0.00833 -0.03255 0.09317 0.05972 2.18852 D9 0.15937 0.00757 -0.03880 0.09553 0.05641 0.21578 D10 -0.31595 0.01048 -0.03448 0.10142 0.06544 -0.25052 D11 2.93495 0.00318 0.01421 -0.00134 0.01068 2.94563 D12 -2.08725 0.00358 -0.04212 0.03321 -0.00834 -2.09558 D13 1.16366 -0.00372 0.00657 -0.06955 -0.06310 1.10056 D14 2.35394 0.00009 -0.02639 -0.00923 -0.03638 2.31756 D15 -0.67834 -0.00721 0.02231 -0.11199 -0.09114 -0.76948 D16 0.40045 -0.00606 -0.05278 -0.01264 -0.06539 0.33505 D17 -3.11529 0.00190 -0.07751 0.08795 0.00988 -3.10541 D18 2.47363 0.00307 -0.03601 0.01877 -0.01740 2.45623 D19 -1.04210 0.01103 -0.06074 0.11936 0.05787 -0.98423 D20 -1.84241 0.00302 -0.03006 0.01299 -0.01727 -1.85967 D21 0.92505 0.01098 -0.05479 0.11358 0.05800 0.98305 D22 3.05188 -0.00248 0.02168 -0.04915 -0.02724 3.02464 D23 -0.16319 0.00168 0.03788 -0.04842 -0.01155 -0.17475 D24 -0.20639 0.00486 -0.02583 0.05789 0.03093 -0.17546 D25 2.86173 0.00902 -0.00963 0.05863 0.04661 2.90834 D26 -0.55836 -0.00392 -0.02040 -0.00938 -0.02989 -0.58825 D27 2.50917 0.00042 -0.00346 -0.00889 -0.01325 2.49592 D28 -1.05091 0.00061 0.01507 0.00680 0.02206 -1.02884 D29 -3.12777 -0.00253 -0.00310 0.00032 -0.00103 -3.12881 D30 0.42507 -0.01645 -0.10098 -0.06300 -0.16313 0.26194 D31 2.45802 -0.00346 0.03630 -0.07601 -0.04113 2.41689 D32 0.38116 -0.00660 0.01813 -0.08249 -0.06423 0.31693 D33 -2.34919 -0.02052 -0.07976 -0.14581 -0.22633 -2.57551 D34 1.48127 -0.00025 -0.00973 0.00814 0.00003 1.48130 D35 -2.63832 -0.00326 0.02276 -0.00946 0.01536 -2.62296 D36 -0.71178 0.00007 0.00800 0.00169 0.00578 -0.70600 Item Value Threshold Converged? Maximum Force 0.073543 0.000450 NO RMS Force 0.014510 0.000300 NO Maximum Displacement 0.396470 0.001800 NO RMS Displacement 0.086252 0.001200 NO Predicted change in Energy=-3.301940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801456 -0.068494 0.858981 2 6 0 0.774924 0.000826 0.834351 3 6 0 -1.615698 -0.840199 -0.174658 4 6 0 -1.236069 -1.329891 -1.342160 5 6 0 1.577934 0.074644 -0.454716 6 6 0 1.117405 0.443495 -1.643842 7 1 0 -1.001728 -0.839533 1.594785 8 1 0 -1.261424 0.823956 1.248985 9 1 0 1.087799 -0.880607 1.384677 10 1 0 1.114493 0.853481 1.418244 11 1 0 -2.648368 -0.924258 0.127634 12 1 0 -1.856020 -1.951703 -1.960773 13 1 0 -0.215757 -0.978458 -1.648244 14 1 0 2.648821 0.081781 -0.322641 15 1 0 1.771315 0.450050 -2.501195 16 1 0 0.195461 0.947088 -1.805517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578095 0.000000 3 C 1.525428 2.727728 0.000000 4 C 2.573914 3.248400 1.321732 0.000000 5 C 2.721725 1.520516 3.333865 3.267857 0.000000 6 C 3.195041 2.540609 3.358010 2.962221 1.327464 7 H 1.084443 2.107357 1.872937 2.986807 3.419185 8 H 1.077098 2.235212 2.218487 3.369530 3.394999 9 H 2.122538 1.085207 3.121227 3.610798 2.129813 10 H 2.198562 1.087777 3.586062 4.232267 2.080708 11 H 2.162934 3.615820 1.079284 2.078322 4.381617 12 H 3.550999 4.306618 2.117404 1.074091 4.262198 13 H 2.730798 2.846704 2.037255 1.121708 2.398095 14 H 3.650100 2.203787 4.365556 4.257301 1.079025 15 H 4.263663 3.510053 4.306899 3.681836 2.089594 16 H 3.020729 2.863581 3.022316 2.729214 2.120626 6 7 8 9 10 6 C 0.000000 7 H 4.077450 0.000000 8 H 3.764576 1.718783 0.000000 9 H 3.305458 2.100465 2.905648 0.000000 10 H 3.089413 2.715852 2.382121 1.734618 0.000000 11 H 4.380631 2.207065 2.497458 3.942208 4.357196 12 H 3.831276 3.822137 4.284901 4.583160 5.301959 13 H 1.949178 3.339804 3.568761 3.302642 3.811682 14 H 2.054664 4.225145 4.279118 2.505577 2.445478 15 H 1.078283 5.111736 4.837475 4.163874 3.994518 16 H 1.062886 4.023349 3.386394 3.783395 3.353509 11 12 13 14 15 11 H 0.000000 12 H 2.458639 0.000000 13 H 3.012354 1.932703 0.000000 14 H 5.410645 5.206931 3.329736 0.000000 15 H 5.322882 4.383838 2.591644 2.377338 0.000000 16 H 3.914891 3.554668 1.975237 2.994438 1.792856 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 -0.768591 -1.141796 0.318131 2 6 0 0.713388 -1.208312 -0.220107 3 6 0 -1.687614 0.051604 0.077045 4 6 0 -1.386265 1.267127 -0.345645 5 6 0 1.627423 0.005619 -0.273765 6 6 0 1.474209 1.131817 0.412067 7 1 0 -1.322049 -1.718184 -0.414998 8 1 0 -0.906759 -1.660630 1.251866 9 1 0 0.613290 -1.608334 -1.223918 10 1 0 1.275721 -1.950424 0.342306 11 1 0 -2.705218 -0.179218 0.352832 12 1 0 -2.117776 2.016342 -0.584894 13 1 0 -0.280696 1.454836 -0.372317 14 1 0 2.602510 -0.178733 -0.697457 15 1 0 2.176883 1.940786 0.291593 16 1 0 0.828792 1.247207 1.248636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8572696 2.9805577 2.0307461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0243861219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.629641712 A.U. after 13 cycles Convg = 0.3594D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005289103 -0.036220699 0.006153914 2 6 -0.000787587 0.000810756 -0.003494250 3 6 -0.013958806 0.022674968 -0.029322203 4 6 0.034660662 0.020254915 0.007652878 5 6 -0.013197351 0.027666160 -0.008964786 6 6 0.031635174 0.019999803 0.005134406 7 1 0.007549292 0.011102702 0.025879651 8 1 -0.002791728 0.006585148 -0.011093342 9 1 0.006435270 0.000597223 -0.003349824 10 1 -0.005803037 -0.000749479 0.005155056 11 1 0.002164131 -0.007618337 0.004424187 12 1 0.001222808 0.003624317 0.000011444 13 1 -0.038493215 -0.036986110 -0.002012346 14 1 -0.001191324 -0.023000822 -0.000165325 15 1 0.002146216 0.003769838 0.003277690 16 1 -0.014879608 -0.012510386 0.000712849 ------------------------------------------------------------------- Cartesian Forces: Max 0.038493215 RMS 0.015880105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032788813 RMS 0.006628957 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.75D-02 DEPred=-3.30D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 8.4853D-01 1.7100D+00 Trust test= 1.14D+00 RLast= 5.70D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00538 0.01089 0.01567 0.01983 Eigenvalues --- 0.02296 0.02562 0.03018 0.03258 0.04732 Eigenvalues --- 0.05343 0.05580 0.05818 0.07921 0.09464 Eigenvalues --- 0.10880 0.11226 0.11905 0.12686 0.14150 Eigenvalues --- 0.15382 0.15975 0.16086 0.17256 0.17611 Eigenvalues --- 0.19874 0.21193 0.23742 0.25607 0.29321 Eigenvalues --- 0.32750 0.34049 0.35451 0.35453 0.35463 Eigenvalues --- 0.36809 0.36815 0.37176 0.37181 0.45078 Eigenvalues --- 0.59259 0.612941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.36655452D-02 EMin= 3.83637227D-03 Quartic linear search produced a step of 0.61266. Iteration 1 RMS(Cart)= 0.05596958 RMS(Int)= 0.00836582 Iteration 2 RMS(Cart)= 0.00672589 RMS(Int)= 0.00226634 Iteration 3 RMS(Cart)= 0.00008071 RMS(Int)= 0.00226458 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00226458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98217 -0.00597 -0.01263 -0.01436 -0.02620 2.95597 R2 2.88264 -0.00520 -0.02676 -0.00326 -0.02662 2.85602 R3 2.04930 0.00035 -0.00409 -0.00026 -0.00204 2.04726 R4 2.03542 0.00263 0.00656 0.00260 0.00916 2.04458 R5 2.87336 -0.00136 -0.00586 -0.00006 -0.00550 2.86786 R6 2.05074 -0.00033 -0.00290 0.00230 -0.00060 2.05014 R7 2.05560 0.00037 0.00064 0.00062 0.00127 2.05687 R8 2.49771 -0.00464 -0.00827 -0.00131 -0.00980 2.48791 R9 3.53934 0.01365 0.04360 0.16660 0.20668 3.74602 R10 2.03955 -0.00024 -0.00073 -0.00017 -0.00090 2.03865 R11 2.02974 -0.00281 -0.01498 0.00721 -0.00777 2.02197 R12 2.11972 -0.03279 -0.09228 -0.02280 -0.11581 2.00391 R13 2.50854 -0.00992 -0.01817 -0.00509 -0.02349 2.48506 R14 2.03906 -0.00135 -0.00532 0.00124 -0.00408 2.03498 R15 3.68341 0.01707 -0.13302 0.26075 0.12717 3.81058 R16 2.03766 -0.00128 -0.00225 -0.00256 -0.00481 2.03285 R17 2.00856 0.00687 0.07622 -0.06574 0.01048 2.01904 A1 2.14700 -0.00015 -0.00659 0.00498 -0.00664 2.14036 A2 1.79907 -0.00191 0.01613 0.01155 0.02422 1.82329 A3 1.97777 0.00113 -0.00589 -0.01155 -0.02554 1.95223 A4 1.57229 0.01060 0.03975 0.10150 0.14306 1.71535 A5 2.02258 -0.00519 -0.01544 -0.05728 -0.07889 1.94369 A6 1.83855 -0.00139 -0.00129 0.00154 0.00399 1.84254 A7 2.14469 -0.00231 -0.01176 0.01645 0.00571 2.15040 A8 1.81770 0.00540 0.04557 -0.00697 0.03909 1.85679 A9 1.91546 -0.00424 -0.03884 -0.00392 -0.04298 1.87248 A10 1.89346 -0.00240 -0.02760 0.00100 -0.02697 1.86649 A11 1.82570 0.00434 0.03542 -0.00552 0.02920 1.85490 A12 1.84882 -0.00090 -0.00537 -0.00325 -0.00691 1.84191 A13 2.25577 -0.00242 -0.02494 0.00967 -0.01606 2.23972 A14 1.93943 0.00079 0.01282 -0.00328 0.00744 1.94686 A15 2.08675 0.00186 0.01428 -0.00324 0.00889 2.09564 A16 2.16210 -0.00566 -0.02725 -0.00601 -0.03325 2.12884 A17 1.96732 0.01284 0.06768 0.00966 0.07707 2.04439 A18 2.15224 -0.00707 -0.03976 -0.00539 -0.04512 2.10712 A19 2.20149 0.00476 0.01302 0.03239 0.04064 2.24213 A20 2.00500 -0.00646 -0.02219 -0.01726 -0.04393 1.96107 A21 2.03993 0.00317 0.02127 0.01442 0.03218 2.07212 A22 1.60741 0.00011 0.02589 -0.05181 -0.02713 1.58028 A23 2.09850 0.00009 -0.00414 0.01310 0.00674 2.10524 A24 2.17588 -0.00241 -0.00900 -0.00417 -0.01882 2.15705 A25 2.00140 0.00167 -0.00175 0.02217 0.02052 2.02192 A26 1.32021 -0.00801 -0.10827 0.00582 -0.10235 1.21786 A27 1.98471 0.00363 0.03700 -0.00241 0.03076 2.01547 A28 2.58693 -0.01259 -0.04646 -0.04562 -0.09116 2.49577 D1 0.64244 -0.00370 -0.03048 -0.00522 -0.03627 0.60617 D2 -1.51352 -0.00376 -0.02667 -0.01206 -0.04010 -1.55362 D3 2.79692 -0.00361 -0.02870 -0.00319 -0.03212 2.76480 D4 2.36662 0.00805 0.02762 0.13021 0.15924 2.52586 D5 0.21066 0.00800 0.03142 0.12337 0.15541 0.36607 D6 -1.76208 0.00815 0.02940 0.13223 0.16339 -1.59869 D7 -1.93871 0.00583 0.03278 0.13352 0.16603 -1.77267 D8 2.18852 0.00577 0.03659 0.12669 0.16221 2.35072 D9 0.21578 0.00592 0.03456 0.13555 0.17019 0.38596 D10 -0.25052 0.00735 0.04009 0.07245 0.11155 -0.13897 D11 2.94563 0.00236 0.00654 0.00334 0.00912 2.95474 D12 -2.09558 0.00253 -0.00511 -0.01096 -0.01806 -2.11364 D13 1.10056 -0.00247 -0.03866 -0.08007 -0.12049 0.98007 D14 2.31756 -0.00051 -0.02229 -0.05562 -0.07447 2.24309 D15 -0.76948 -0.00551 -0.05584 -0.12473 -0.17690 -0.94638 D16 0.33505 -0.00245 -0.04006 0.01309 -0.02593 0.30913 D17 -3.10541 0.00366 0.00605 0.13173 0.13493 -2.97047 D18 2.45623 0.00114 -0.01066 0.01707 0.00832 2.46455 D19 -0.98423 0.00724 0.03546 0.13570 0.16918 -0.81505 D20 -1.85967 0.00115 -0.01058 0.01119 0.00228 -1.85739 D21 0.98305 0.00725 0.03554 0.12983 0.16314 1.14619 D22 3.02464 -0.00083 -0.01669 -0.00079 -0.01747 3.00717 D23 -0.17475 0.00098 -0.00708 -0.03358 -0.04004 -0.21478 D24 -0.17546 0.00449 0.01895 0.07338 0.09250 -0.08296 D25 2.90834 0.00629 0.02856 0.04058 0.06994 2.97827 D26 -0.58825 -0.00203 -0.01832 -0.00586 -0.02454 -0.61279 D27 2.49592 -0.00019 -0.00812 -0.03847 -0.04642 2.44950 D28 -1.02884 0.00059 0.01352 -0.00512 0.00883 -1.02001 D29 -3.12881 -0.00156 -0.00063 -0.00108 0.00018 -3.12863 D30 0.26194 -0.00876 -0.09994 -0.03405 -0.13214 0.12980 D31 2.41689 -0.00418 -0.02520 -0.12118 -0.14971 2.26717 D32 0.31693 -0.00633 -0.03935 -0.11714 -0.15837 0.15856 D33 -2.57551 -0.01353 -0.13866 -0.15011 -0.29069 -2.86620 D34 1.48130 -0.00146 0.00002 0.00811 0.00988 1.49117 D35 -2.62296 -0.00068 0.00941 0.00105 0.00899 -2.61397 D36 -0.70600 -0.00001 0.00354 -0.00166 0.00011 -0.70589 Item Value Threshold Converged? Maximum Force 0.032789 0.000450 NO RMS Force 0.006629 0.000300 NO Maximum Displacement 0.207616 0.001800 NO RMS Displacement 0.058880 0.001200 NO Predicted change in Energy=-2.415497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794222 -0.107195 0.881120 2 6 0 0.766448 -0.014792 0.830266 3 6 0 -1.604039 -0.811865 -0.182733 4 6 0 -1.190274 -1.303907 -1.331637 5 6 0 1.549743 0.114281 -0.463144 6 6 0 1.115873 0.481291 -1.649052 7 1 0 -0.998770 -0.780722 1.704651 8 1 0 -1.244712 0.836455 1.158957 9 1 0 1.141975 -0.895340 1.340752 10 1 0 1.060818 0.829617 1.450779 11 1 0 -2.633589 -0.930690 0.116816 12 1 0 -1.827728 -1.891324 -1.958893 13 1 0 -0.216312 -1.032460 -1.651342 14 1 0 2.609515 -0.005177 -0.313962 15 1 0 1.785416 0.518085 -2.490227 16 1 0 0.131488 0.855921 -1.828440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564230 0.000000 3 C 1.511339 2.698277 0.000000 4 C 2.546620 3.188166 1.316544 0.000000 5 C 2.711138 1.517604 3.298896 3.205188 0.000000 6 C 3.224368 2.552492 3.349666 2.933599 1.315035 7 H 1.083366 2.113573 1.982306 3.086979 3.463421 8 H 1.081947 2.208489 2.155506 3.284383 3.310850 9 H 2.140396 1.084888 3.141427 3.570431 2.107048 10 H 2.154832 1.088447 3.530479 4.166675 2.100918 11 H 2.155361 3.592789 1.078806 2.078572 4.350700 12 H 3.509548 4.246238 2.090458 1.069980 4.203216 13 H 2.757437 2.856544 2.032550 1.060424 2.417804 14 H 3.608885 2.169388 4.292086 4.142555 1.076867 15 H 4.290861 3.513962 4.310650 3.676509 2.080303 16 H 3.020968 2.868804 2.915804 2.580451 2.103690 6 7 8 9 10 6 C 0.000000 7 H 4.160735 0.000000 8 H 3.685569 1.724393 0.000000 9 H 3.291614 2.174477 2.954393 0.000000 10 H 3.119826 2.626698 2.323935 1.730367 0.000000 11 H 4.378407 2.283932 2.477467 3.969151 4.304275 12 H 3.793427 3.916908 4.183501 4.549591 5.231929 13 H 2.016473 3.455185 3.528205 3.288825 3.836866 14 H 2.061573 4.206660 4.211045 2.384143 2.491918 15 H 1.075740 5.199576 4.753901 4.133786 4.019157 16 H 1.068430 4.054481 3.289201 3.759226 3.408464 11 12 13 14 15 11 H 0.000000 12 H 2.425036 0.000000 13 H 2.996659 1.851729 0.000000 14 H 5.341562 5.094357 3.290773 0.000000 15 H 5.331344 4.375200 2.667364 2.385177 0.000000 16 H 3.823827 3.376818 1.928292 3.029150 1.813167 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 0.816408 1.126903 0.292052 2 6 0 -0.658799 1.222054 -0.219343 3 6 0 1.668466 -0.106123 0.097649 4 6 0 1.305905 -1.284630 -0.363824 5 6 0 -1.610121 0.039777 -0.237460 6 6 0 -1.515402 -1.096477 0.417729 7 1 0 1.369533 1.801663 -0.350158 8 1 0 0.922461 1.525636 1.292239 9 1 0 -0.606994 1.601727 -1.234304 10 1 0 -1.151813 2.001527 0.358650 11 1 0 2.700806 0.082154 0.347946 12 1 0 2.018574 -2.054619 -0.573769 13 1 0 0.265582 -1.470873 -0.450653 14 1 0 -2.518630 0.253160 -0.774788 15 1 0 -2.263863 -1.860293 0.301075 16 1 0 -0.774401 -1.289109 1.162948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8737794 3.0414147 2.0598269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2969664965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.655106297 A.U. after 13 cycles Convg = 0.6019D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243335 -0.011396601 0.002956908 2 6 -0.000858900 0.000681334 -0.000618864 3 6 -0.004523235 0.003920185 -0.009734266 4 6 -0.006132682 0.004680974 0.007250562 5 6 -0.003071652 0.012623263 0.003688403 6 6 0.015287864 0.019695633 -0.001666262 7 1 0.002850016 0.006420866 0.013371508 8 1 0.000567859 0.003776017 -0.005421906 9 1 0.001744906 -0.000827849 -0.001621882 10 1 -0.000770614 -0.001206076 0.001913448 11 1 0.001041932 -0.004258114 0.000292773 12 1 -0.001551236 0.000958756 -0.002889695 13 1 -0.001882197 -0.021679556 -0.005760517 14 1 -0.000532869 -0.010691957 -0.003045502 15 1 0.000787216 0.002707077 0.001331888 16 1 -0.003199744 -0.005403951 -0.000046595 ------------------------------------------------------------------- Cartesian Forces: Max 0.021679556 RMS 0.006746435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018339108 RMS 0.003179417 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.55D-02 DEPred=-2.42D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 7.82D-01 DXNew= 1.4270D+00 2.3475D+00 Trust test= 1.05D+00 RLast= 7.82D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00618 0.01125 0.01552 0.02025 Eigenvalues --- 0.02286 0.02570 0.03007 0.03529 0.04949 Eigenvalues --- 0.05217 0.05380 0.05600 0.06662 0.09345 Eigenvalues --- 0.10946 0.11107 0.11632 0.12879 0.13571 Eigenvalues --- 0.15839 0.15947 0.16279 0.16799 0.17617 Eigenvalues --- 0.19929 0.21085 0.23399 0.25594 0.29301 Eigenvalues --- 0.33776 0.35251 0.35451 0.35456 0.36030 Eigenvalues --- 0.36814 0.37022 0.37181 0.37216 0.45222 Eigenvalues --- 0.59283 0.612971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20919715D-02 EMin= 3.68693086D-03 Quartic linear search produced a step of 0.58073. Iteration 1 RMS(Cart)= 0.07096261 RMS(Int)= 0.01662777 Iteration 2 RMS(Cart)= 0.01890245 RMS(Int)= 0.00207978 Iteration 3 RMS(Cart)= 0.00010931 RMS(Int)= 0.00207736 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00207736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95597 -0.00014 -0.01522 0.01052 -0.00405 2.95192 R2 2.85602 0.00240 -0.01546 0.02073 0.00873 2.86474 R3 2.04726 0.00058 -0.00118 0.00290 0.00455 2.05181 R4 2.04458 0.00166 0.00532 0.00312 0.00844 2.05303 R5 2.86786 0.00078 -0.00320 0.00390 0.00167 2.86953 R6 2.05014 0.00051 -0.00035 0.00156 0.00120 2.05135 R7 2.05687 -0.00005 0.00073 0.00040 0.00114 2.05801 R8 2.48791 0.00033 -0.00569 0.00496 -0.00139 2.48651 R9 3.74602 0.00770 0.12002 0.06995 0.18598 3.93200 R10 2.03865 -0.00044 -0.00052 0.00089 0.00037 2.03902 R11 2.02197 0.00209 -0.00451 0.00843 0.00392 2.02589 R12 2.00391 0.00707 -0.06725 0.08334 0.01521 2.01912 R13 2.48506 0.00058 -0.01364 0.01014 -0.00291 2.48214 R14 2.03498 0.00024 -0.00237 0.00323 0.00086 2.03585 R15 3.81058 0.01834 0.07385 0.26604 0.33922 4.14980 R16 2.03285 -0.00046 -0.00279 0.00163 -0.00116 2.03169 R17 2.01904 0.00106 0.00608 0.01136 0.01744 2.03648 A1 2.14036 0.00066 -0.00386 0.00054 -0.00847 2.13189 A2 1.82329 -0.00051 0.01406 -0.00459 0.00528 1.82857 A3 1.95223 -0.00198 -0.01483 -0.00795 -0.03062 1.92161 A4 1.71535 0.00343 0.08308 0.03277 0.11736 1.83271 A5 1.94369 -0.00058 -0.04581 -0.00864 -0.05949 1.88420 A6 1.84254 -0.00029 0.00232 -0.00677 -0.00072 1.84183 A7 2.15040 0.00110 0.00332 0.00824 0.01270 2.16311 A8 1.85679 0.00040 0.02270 -0.00390 0.01883 1.87562 A9 1.87248 -0.00053 -0.02496 0.00759 -0.01788 1.85460 A10 1.86649 0.00005 -0.01566 0.00616 -0.00997 1.85652 A11 1.85490 -0.00106 0.01696 -0.01839 -0.00206 1.85285 A12 1.84191 -0.00010 -0.00401 -0.00068 -0.00414 1.83777 A13 2.23972 0.00089 -0.00932 0.01162 0.00167 2.24139 A14 1.94686 0.00119 0.00432 0.00003 0.00336 1.95022 A15 2.09564 -0.00213 0.00516 -0.01014 -0.00613 2.08951 A16 2.12884 -0.00066 -0.01931 0.00997 -0.00932 2.11953 A17 2.04439 0.00277 0.04475 -0.02157 0.02258 2.06697 A18 2.10712 -0.00206 -0.02620 0.01026 -0.01576 2.09136 A19 2.24213 0.00166 0.02360 0.00655 0.02604 2.26817 A20 1.96107 -0.00019 -0.02551 0.01052 -0.01941 1.94166 A21 2.07212 -0.00123 0.01869 -0.01319 0.00115 2.07327 A22 1.58028 -0.00175 -0.01575 -0.06169 -0.07752 1.50276 A23 2.10524 0.00075 0.00391 -0.00652 -0.00353 2.10172 A24 2.15705 -0.00147 -0.01093 0.01354 -0.00081 2.15624 A25 2.02192 0.00061 0.01192 0.01613 0.02642 2.04835 A26 1.21786 -0.00089 -0.05944 0.06328 0.00510 1.22296 A27 2.01547 0.00092 0.01786 -0.00735 0.00897 2.02444 A28 2.49577 -0.00860 -0.05294 -0.03084 -0.08168 2.41409 D1 0.60617 0.00106 -0.02106 0.09951 0.07893 0.68510 D2 -1.55362 -0.00026 -0.02329 0.08801 0.06402 -1.48960 D3 2.76480 -0.00010 -0.01865 0.08718 0.06834 2.83315 D4 2.52586 0.00543 0.09247 0.13854 0.23292 2.75878 D5 0.36607 0.00411 0.09025 0.12704 0.21801 0.58408 D6 -1.59869 0.00427 0.09489 0.12621 0.22233 -1.37636 D7 -1.77267 0.00391 0.09642 0.12444 0.22111 -1.55156 D8 2.35072 0.00258 0.09420 0.11294 0.20620 2.55692 D9 0.38596 0.00275 0.09883 0.11211 0.21052 0.59649 D10 -0.13897 0.00231 0.06478 -0.07027 -0.00505 -0.14402 D11 2.95474 0.00131 0.00529 -0.03314 -0.02733 2.92741 D12 -2.11364 0.00007 -0.01049 -0.08956 -0.10205 -2.21570 D13 0.98007 -0.00093 -0.06997 -0.05243 -0.12433 0.85574 D14 2.24309 -0.00105 -0.04325 -0.09486 -0.13430 2.10879 D15 -0.94638 -0.00205 -0.10273 -0.05774 -0.15658 -1.10296 D16 0.30913 -0.00053 -0.01506 0.01691 0.00239 0.31152 D17 -2.97047 0.00151 0.07836 0.04979 0.12600 -2.84447 D18 2.46455 0.00097 0.00483 0.02395 0.03002 2.49457 D19 -0.81505 0.00300 0.09825 0.05683 0.15363 -0.66142 D20 -1.85739 0.00040 0.00132 0.01762 0.02009 -1.83731 D21 1.14619 0.00244 0.09474 0.05050 0.14370 1.28989 D22 3.00717 0.00148 -0.01015 0.06279 0.05329 3.06046 D23 -0.21478 0.00218 -0.02325 0.04420 0.02270 -0.19208 D24 -0.08296 0.00246 0.05372 0.02258 0.07687 -0.00609 D25 2.97827 0.00316 0.04061 0.00399 0.04629 3.02456 D26 -0.61279 -0.00116 -0.01425 -0.00865 -0.02290 -0.63569 D27 2.44950 -0.00041 -0.02696 -0.02698 -0.05271 2.39680 D28 -1.02001 -0.00163 0.00513 -0.04215 -0.03722 -1.05723 D29 -3.12863 -0.00143 0.00010 -0.01656 -0.01631 3.13825 D30 0.12980 -0.00357 -0.07674 -0.01256 -0.08871 0.04109 D31 2.26717 -0.00387 -0.08694 -0.07856 -0.16750 2.09968 D32 0.15856 -0.00367 -0.09197 -0.05297 -0.14659 0.01197 D33 -2.86620 -0.00581 -0.16881 -0.04896 -0.21899 -3.08519 D34 1.49117 -0.00076 0.00573 0.02734 0.03427 1.52545 D35 -2.61397 -0.00072 0.00522 -0.01142 -0.00708 -2.62105 D36 -0.70589 -0.00016 0.00007 0.00101 -0.00038 -0.70627 Item Value Threshold Converged? Maximum Force 0.018339 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.295236 0.001800 NO RMS Displacement 0.081106 0.001200 NO Predicted change in Energy=-1.294808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799026 -0.121791 0.882774 2 6 0 0.759700 -0.042764 0.817626 3 6 0 -1.614447 -0.849372 -0.167864 4 6 0 -1.206432 -1.363826 -1.308131 5 6 0 1.545784 0.150368 -0.467123 6 6 0 1.149691 0.587242 -1.640799 7 1 0 -1.011239 -0.640808 1.812554 8 1 0 -1.218618 0.873122 1.002725 9 1 0 1.151249 -0.941555 1.283706 10 1 0 1.051487 0.773318 1.477095 11 1 0 -2.638709 -0.983938 0.143621 12 1 0 -1.869467 -1.922647 -1.938530 13 1 0 -0.221771 -1.127793 -1.649256 14 1 0 2.581475 -0.115085 -0.334817 15 1 0 1.846571 0.666687 -2.455622 16 1 0 0.145382 0.921018 -1.844047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562088 0.000000 3 C 1.515957 2.694138 0.000000 4 C 2.551214 3.182722 1.315806 0.000000 5 C 2.719270 1.518489 3.328077 3.251887 0.000000 6 C 3.266290 2.567656 3.445846 3.077117 1.313493 7 H 1.085773 2.117490 2.080725 3.209288 3.515858 8 H 1.086415 2.187887 2.119893 3.216230 3.213214 9 H 2.153215 1.085525 3.124840 3.529106 2.100799 10 H 2.139822 1.089049 3.527920 4.174094 2.100566 11 H 2.161961 3.590164 1.079002 2.074444 4.378315 12 H 3.514069 4.247691 2.086196 1.072054 4.257508 13 H 2.785039 2.868115 2.052215 1.068474 2.481005 14 H 3.593099 2.156900 4.262957 4.105475 1.077323 15 H 4.331948 3.521188 4.417116 3.841946 2.076340 16 H 3.068373 2.896683 3.006804 2.708343 2.109727 6 7 8 9 10 6 C 0.000000 7 H 4.254806 0.000000 8 H 3.560734 1.729397 0.000000 9 H 3.299992 2.246438 2.998044 0.000000 10 H 3.124985 2.523316 2.321285 1.728624 0.000000 11 H 4.472666 2.356212 2.490661 3.957951 4.299261 12 H 3.937449 4.055897 4.109855 4.524387 5.240868 13 H 2.195979 3.583929 3.468482 3.243784 3.874207 14 H 2.061275 4.218433 4.148044 2.312620 2.532419 15 H 1.075124 5.300373 4.625815 4.129466 4.013701 16 H 1.077661 4.140991 3.157040 3.776743 3.445697 11 12 13 14 15 11 H 0.000000 12 H 2.410034 0.000000 13 H 3.012755 1.852127 0.000000 14 H 5.313579 5.064589 3.257531 0.000000 15 H 5.440438 4.558615 2.854544 2.376776 0.000000 16 H 3.915463 3.486399 2.090543 3.047266 1.825583 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 0.827712 1.112100 0.311594 2 6 0 -0.627075 1.208861 -0.249076 3 6 0 1.689231 -0.119050 0.111146 4 6 0 1.343761 -1.286368 -0.388219 5 6 0 -1.614926 0.055625 -0.246806 6 6 0 -1.608779 -1.058966 0.448113 7 1 0 1.367624 1.916031 -0.179417 8 1 0 0.837299 1.358989 1.369541 9 1 0 -0.557975 1.550505 -1.277118 10 1 0 -1.108992 2.021845 0.292073 11 1 0 2.719222 0.066899 0.373417 12 1 0 2.066166 -2.062245 -0.547737 13 1 0 0.305359 -1.487913 -0.539008 14 1 0 -2.429815 0.238200 -0.927429 15 1 0 -2.398322 -1.778950 0.329225 16 1 0 -0.860108 -1.296571 1.185941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8959356 2.9130162 2.0282755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0081306071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.668579017 A.U. after 11 cycles Convg = 0.5812D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279075 0.005244735 -0.003806834 2 6 -0.000432572 -0.001406147 0.000988647 3 6 0.000371754 -0.007270992 0.004203727 4 6 -0.000882297 0.009084924 0.001359145 5 6 -0.002537191 -0.000813086 0.003108923 6 6 0.001948475 0.013814575 -0.002081402 7 1 -0.000726176 0.002404230 0.002756921 8 1 0.001782145 0.001736946 -0.001458475 9 1 -0.000842390 -0.001361783 -0.001195642 10 1 0.000004984 -0.001321473 0.001480768 11 1 0.000557512 -0.001636213 -0.001067373 12 1 0.000238187 0.000310679 -0.001618887 13 1 -0.003386450 -0.016556650 -0.002439759 14 1 0.000310440 -0.000243633 -0.002475263 15 1 -0.000554737 0.000760241 0.000250546 16 1 0.003869242 -0.002746352 0.001994958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016556650 RMS 0.004028861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009948959 RMS 0.001960580 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.35D-02 DEPred=-1.29D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 8.61D-01 DXNew= 2.4000D+00 2.5819D+00 Trust test= 1.04D+00 RLast= 8.61D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00681 0.01151 0.01589 0.02195 Eigenvalues --- 0.02264 0.02524 0.02989 0.04113 0.04631 Eigenvalues --- 0.05089 0.05356 0.05672 0.06154 0.09170 Eigenvalues --- 0.10845 0.11096 0.11528 0.12475 0.13479 Eigenvalues --- 0.15849 0.15937 0.16240 0.16807 0.17785 Eigenvalues --- 0.19841 0.20968 0.23031 0.25599 0.29256 Eigenvalues --- 0.33602 0.35293 0.35451 0.35456 0.36127 Eigenvalues --- 0.36814 0.37104 0.37180 0.37227 0.45354 Eigenvalues --- 0.59283 0.611741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.87443517D-03 EMin= 3.47575226D-03 Quartic linear search produced a step of 0.71185. Iteration 1 RMS(Cart)= 0.09513444 RMS(Int)= 0.02905215 Iteration 2 RMS(Cart)= 0.03319289 RMS(Int)= 0.00224262 Iteration 3 RMS(Cart)= 0.00065408 RMS(Int)= 0.00213042 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00213042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95192 -0.00202 -0.00288 -0.01483 -0.01962 2.93230 R2 2.86474 0.00089 0.00621 0.00031 0.00756 2.87231 R3 2.05181 0.00081 0.00324 0.00323 0.00738 2.05920 R4 2.05303 0.00074 0.00601 0.00137 0.00738 2.06041 R5 2.86953 0.00020 0.00119 -0.00406 -0.00363 2.86590 R6 2.05135 0.00031 0.00086 0.00028 0.00114 2.05249 R7 2.05801 -0.00009 0.00081 -0.00004 0.00077 2.05878 R8 2.48651 0.00007 -0.00099 0.00047 0.00082 2.48733 R9 3.93200 0.00076 0.13239 -0.01713 0.11403 4.04603 R10 2.03902 -0.00063 0.00026 -0.00163 -0.00137 2.03765 R11 2.02589 0.00064 0.00279 -0.00197 0.00082 2.02671 R12 2.01912 -0.00091 0.01083 -0.02136 -0.00908 2.01004 R13 2.48214 0.00112 -0.00207 -0.00039 -0.00131 2.48083 R14 2.03585 0.00005 0.00061 -0.00037 0.00024 2.03609 R15 4.14980 0.00995 0.24147 0.06242 0.30363 4.45343 R16 2.03169 -0.00049 -0.00083 -0.00146 -0.00229 2.02940 R17 2.03648 -0.00483 0.01242 -0.01478 -0.00236 2.03413 A1 2.13189 -0.00049 -0.00603 -0.02315 -0.03838 2.09351 A2 1.82857 0.00031 0.00376 -0.00957 -0.00386 1.82470 A3 1.92161 -0.00158 -0.02180 0.00903 -0.01530 1.90631 A4 1.83271 -0.00040 0.08354 -0.01364 0.07226 1.90497 A5 1.88420 0.00233 -0.04235 0.03746 -0.00509 1.87911 A6 1.84183 -0.00021 -0.00051 -0.00186 -0.00223 1.83959 A7 2.16311 -0.00087 0.00904 -0.03510 -0.03476 2.12835 A8 1.87562 -0.00022 0.01341 0.00683 0.02207 1.89769 A9 1.85460 -0.00019 -0.01273 -0.00327 -0.01294 1.84166 A10 1.85652 0.00159 -0.00710 0.02359 0.01965 1.87617 A11 1.85285 -0.00024 -0.00146 0.00646 0.00655 1.85940 A12 1.83777 0.00001 -0.00295 0.00695 0.00316 1.84092 A13 2.24139 0.00079 0.00119 -0.00788 -0.01012 2.23127 A14 1.95022 0.00129 0.00239 0.01319 0.01664 1.96686 A15 2.08951 -0.00200 -0.00436 -0.00117 -0.00455 2.08496 A16 2.11953 -0.00028 -0.00663 0.00382 -0.00247 2.11706 A17 2.06697 0.00296 0.01608 0.01202 0.02693 2.09390 A18 2.09136 -0.00263 -0.01122 -0.01372 -0.02422 2.06714 A19 2.26817 -0.00032 0.01853 -0.02354 -0.01037 2.25779 A20 1.94166 0.00253 -0.01381 0.02763 0.01385 1.95551 A21 2.07327 -0.00223 0.00082 -0.00464 -0.00369 2.06958 A22 1.50276 -0.00091 -0.05519 -0.02669 -0.08321 1.41955 A23 2.10172 0.00071 -0.00251 0.01157 0.00869 2.11040 A24 2.15624 -0.00114 -0.00058 -0.01693 -0.01928 2.13697 A25 2.04835 -0.00111 0.01881 -0.00206 0.01808 2.06643 A26 1.22296 0.00110 0.00363 0.01403 0.01667 1.23964 A27 2.02444 0.00044 0.00638 0.00580 0.01123 2.03567 A28 2.41409 -0.00713 -0.05814 -0.04354 -0.10141 2.31268 D1 0.68510 0.00328 0.05619 0.19265 0.24847 0.93356 D2 -1.48960 0.00190 0.04557 0.18055 0.22683 -1.26277 D3 2.83315 0.00207 0.04865 0.17110 0.21953 3.05268 D4 2.75878 0.00269 0.16580 0.15106 0.31673 3.07551 D5 0.58408 0.00131 0.15519 0.13896 0.29509 0.87917 D6 -1.37636 0.00148 0.15827 0.12951 0.28779 -1.08856 D7 -1.55156 0.00191 0.15740 0.14803 0.30562 -1.24594 D8 2.55692 0.00053 0.14678 0.13593 0.28398 2.84091 D9 0.59649 0.00070 0.14986 0.12648 0.27669 0.87317 D10 -0.14402 -0.00129 -0.00360 -0.16536 -0.16680 -0.31082 D11 2.92741 -0.00024 -0.01946 -0.09480 -0.11182 2.81559 D12 -2.21570 -0.00105 -0.07265 -0.12565 -0.19753 -2.41322 D13 0.85574 0.00000 -0.08851 -0.05509 -0.14255 0.71319 D14 2.10879 -0.00161 -0.09560 -0.13308 -0.22726 1.88152 D15 -1.10296 -0.00056 -0.11146 -0.06252 -0.17229 -1.27525 D16 0.31152 -0.00066 0.00170 -0.05799 -0.05463 0.25690 D17 -2.84447 -0.00149 0.08970 -0.10462 -0.01292 -2.85739 D18 2.49457 -0.00006 0.02137 -0.05291 -0.03169 2.46288 D19 -0.66142 -0.00089 0.10936 -0.09954 0.01001 -0.65140 D20 -1.83731 0.00053 0.01430 -0.03215 -0.01649 -1.85380 D21 1.28989 -0.00029 0.10229 -0.07877 0.02521 1.31510 D22 3.06046 0.00165 0.03794 0.04514 0.08445 -3.13828 D23 -0.19208 0.00197 0.01616 0.06624 0.08554 -0.10654 D24 -0.00609 0.00040 0.05472 -0.03080 0.02548 0.01939 D25 3.02456 0.00072 0.03295 -0.00970 0.02658 3.05114 D26 -0.63569 0.00018 -0.01630 0.00911 -0.00594 -0.64164 D27 2.39680 0.00065 -0.03752 0.03097 -0.00358 2.39322 D28 -1.05723 -0.00314 -0.02649 -0.04368 -0.06609 -1.12332 D29 3.13825 -0.00143 -0.01161 -0.02720 -0.03788 3.10037 D30 0.04109 -0.00198 -0.06315 -0.03964 -0.10178 -0.06069 D31 2.09968 -0.00230 -0.11923 0.00570 -0.11023 1.98945 D32 0.01197 -0.00058 -0.10435 0.02219 -0.08201 -0.07004 D33 -3.08519 -0.00114 -0.15589 0.00974 -0.14591 3.05208 D34 1.52545 0.00047 0.02440 0.04379 0.06853 1.59398 D35 -2.62105 0.00049 -0.00504 0.04141 0.03600 -2.58506 D36 -0.70627 0.00169 -0.00027 0.05434 0.05281 -0.65345 Item Value Threshold Converged? Maximum Force 0.009949 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.508498 0.001800 NO RMS Displacement 0.122183 0.001200 NO Predicted change in Energy=-6.764940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794588 -0.070308 0.841988 2 6 0 0.756073 -0.115083 0.806818 3 6 0 -1.600225 -0.898392 -0.145687 4 6 0 -1.186730 -1.439269 -1.272170 5 6 0 1.538086 0.157118 -0.463748 6 6 0 1.135523 0.700702 -1.588870 7 1 0 -1.054179 -0.371722 1.856466 8 1 0 -1.125943 0.964684 0.753686 9 1 0 1.086151 -1.074604 1.194175 10 1 0 1.085647 0.622472 1.537787 11 1 0 -2.622176 -1.041004 0.167295 12 1 0 -1.851193 -2.005362 -1.895272 13 1 0 -0.205980 -1.236420 -1.630458 14 1 0 2.558012 -0.182620 -0.391435 15 1 0 1.821304 0.864521 -2.398902 16 1 0 0.111850 0.987464 -1.757764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551706 0.000000 3 C 1.519959 2.659507 0.000000 4 C 2.549018 3.138493 1.316241 0.000000 5 C 2.682915 1.516567 3.326299 3.259850 0.000000 6 C 3.198258 2.559064 3.481982 3.173741 1.312798 7 H 1.089680 2.108230 2.141066 3.308411 3.518934 8 H 1.090322 2.170415 2.122468 3.144325 3.038315 9 H 2.160978 1.086129 3.007141 3.373696 2.114260 10 H 2.121170 1.089459 3.515824 4.160568 2.104137 11 H 2.176589 3.560742 1.078276 2.071517 4.375099 12 H 3.514745 4.203841 2.085525 1.072487 4.267645 13 H 2.796295 2.850133 2.064637 1.063667 2.518914 14 H 3.574056 2.165031 4.226542 4.046968 1.077451 15 H 4.268508 3.517241 4.460011 3.952877 2.079772 16 H 2.949444 2.864911 3.014374 2.794843 2.097165 6 7 8 9 10 6 C 0.000000 7 H 4.220809 0.000000 8 H 3.266724 1.734143 0.000000 9 H 3.301437 2.348123 3.040737 0.000000 10 H 3.128033 2.380931 2.371297 1.731512 0.000000 11 H 4.498662 2.399969 2.570088 3.848026 4.288747 12 H 4.041922 4.168878 4.045261 4.363368 5.226512 13 H 2.356651 3.691311 3.372734 3.110360 3.893784 14 H 2.058539 4.258726 4.024815 2.340122 2.556937 15 H 1.073910 5.282504 4.316840 4.148597 4.012143 16 H 1.076413 4.033567 2.800005 3.730326 3.455742 11 12 13 14 15 11 H 0.000000 12 H 2.403869 0.000000 13 H 3.017964 1.835244 0.000000 14 H 5.280469 5.002499 3.207075 0.000000 15 H 5.473656 4.687974 3.018997 2.381001 0.000000 16 H 3.910938 3.581822 2.250085 3.036389 1.829864 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 0.768968 1.087277 0.386610 2 6 0 -0.604600 1.169843 -0.330526 3 6 0 1.696685 -0.086035 0.116505 4 6 0 1.392181 -1.249964 -0.417382 5 6 0 -1.603231 0.029372 -0.285361 6 6 0 -1.635618 -1.018130 0.505291 7 1 0 1.275450 2.013185 0.115366 8 1 0 0.615337 1.146291 1.464440 9 1 0 -0.438421 1.417194 -1.374977 10 1 0 -1.105290 2.037546 0.097634 11 1 0 2.716606 0.115683 0.402429 12 1 0 2.135668 -2.010005 -0.558064 13 1 0 0.377113 -1.489481 -0.626322 14 1 0 -2.361753 0.125787 -1.044472 15 1 0 -2.435681 -1.731798 0.443170 16 1 0 -0.865341 -1.218586 1.229967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9778927 2.8487635 2.0661909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3104301382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.676999196 A.U. after 13 cycles Convg = 0.2259D-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 0.002084175 0.008146251 -0.004272649 2 6 0.000177292 -0.001668639 0.001027252 3 6 0.000535152 -0.005357610 0.008503852 4 6 -0.004475360 0.006895869 0.001211108 5 6 0.000158183 -0.005510821 0.002175001 6 6 -0.003180432 0.007034154 -0.001122654 7 1 -0.003594007 -0.000844562 -0.003729894 8 1 0.001415503 -0.000519293 -0.000524519 9 1 -0.002137627 -0.001351028 -0.001531144 10 1 0.001729121 -0.001159796 0.000422748 11 1 0.000347396 -0.000929140 -0.001040733 12 1 0.000149590 -0.001254786 -0.000075148 13 1 0.002296437 -0.009953425 -0.002197915 14 1 0.001724948 0.004788966 0.000520079 15 1 -0.000847217 -0.000863020 -0.000709721 16 1 0.003616847 0.002546881 0.001344335 ------------------------------------------------------------------- Cartesian Forces: Max 0.009953425 RMS 0.003430488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006284017 RMS 0.001714117 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.42D-03 DEPred=-6.76D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 4.0363D+00 3.1247D+00 Trust test= 1.24D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00724 0.01205 0.01674 0.02122 Eigenvalues --- 0.02256 0.02548 0.03175 0.04283 0.04754 Eigenvalues --- 0.05109 0.05517 0.05755 0.06299 0.09442 Eigenvalues --- 0.10634 0.10800 0.11404 0.11931 0.13364 Eigenvalues --- 0.15751 0.15970 0.16003 0.16364 0.17765 Eigenvalues --- 0.19572 0.20991 0.22517 0.25570 0.29157 Eigenvalues --- 0.33453 0.35406 0.35451 0.35458 0.36213 Eigenvalues --- 0.36813 0.37129 0.37179 0.37274 0.45089 Eigenvalues --- 0.59269 0.608861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.25160986D-03 EMin= 2.48869999D-03 Quartic linear search produced a step of 0.85282. Iteration 1 RMS(Cart)= 0.11540732 RMS(Int)= 0.04688151 Iteration 2 RMS(Cart)= 0.05784711 RMS(Int)= 0.00604335 Iteration 3 RMS(Cart)= 0.00168912 RMS(Int)= 0.00582880 Iteration 4 RMS(Cart)= 0.00000584 RMS(Int)= 0.00582880 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00582880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93230 -0.00011 -0.01673 0.00393 -0.01955 2.91275 R2 2.87231 0.00042 0.00645 -0.00184 0.00303 2.87534 R3 2.05920 0.00035 0.00630 -0.00188 0.00262 2.06182 R4 2.06041 -0.00088 0.00630 -0.00560 0.00069 2.06110 R5 2.86590 -0.00072 -0.00310 -0.00561 -0.01287 2.85303 R6 2.05249 0.00000 0.00097 -0.00082 0.00015 2.05264 R7 2.05878 0.00002 0.00066 0.00048 0.00114 2.05992 R8 2.48733 -0.00111 0.00070 -0.00180 0.00471 2.49205 R9 4.04603 -0.00368 0.09724 -0.05968 0.03994 4.08597 R10 2.03765 -0.00051 -0.00117 -0.00046 -0.00162 2.03602 R11 2.02671 0.00061 0.00070 0.00061 0.00131 2.02802 R12 2.01004 0.00319 -0.00775 0.02133 0.01949 2.02953 R13 2.48083 0.00271 -0.00112 0.00674 0.00792 2.48875 R14 2.03609 0.00016 0.00021 0.00079 0.00099 2.03708 R15 4.45343 0.00628 0.25894 0.05630 0.31478 4.76820 R16 2.02940 -0.00014 -0.00196 0.00087 -0.00109 2.02831 R17 2.03413 -0.00297 -0.00201 -0.00135 -0.00336 2.03077 A1 2.09351 0.00016 -0.03273 -0.01058 -0.06249 2.03102 A2 1.82470 0.00177 -0.00330 0.01915 0.02597 1.85067 A3 1.90631 -0.00075 -0.01304 0.01497 0.00348 1.90979 A4 1.90497 -0.00311 0.06163 -0.04104 0.02579 1.93076 A5 1.87911 0.00190 -0.00434 0.01498 0.01465 1.89376 A6 1.83959 -0.00009 -0.00191 0.00309 -0.00140 1.83819 A7 2.12835 -0.00103 -0.02965 -0.02533 -0.07862 2.04972 A8 1.89769 -0.00091 0.01882 -0.00608 0.01667 1.91437 A9 1.84166 0.00130 -0.01103 0.02083 0.01894 1.86061 A10 1.87617 0.00191 0.01676 0.01497 0.03947 1.91564 A11 1.85940 -0.00132 0.00559 -0.00892 0.00276 1.86216 A12 1.84092 0.00014 0.00269 0.00895 0.00864 1.84957 A13 2.23127 0.00001 -0.00863 -0.01379 -0.03103 2.20024 A14 1.96686 0.00131 0.01419 0.00955 0.02732 1.99418 A15 2.08496 -0.00132 -0.00388 0.00396 0.00376 2.08872 A16 2.11706 -0.00046 -0.00210 0.00550 0.00406 2.12111 A17 2.09390 0.00154 0.02297 -0.01259 0.00791 2.10182 A18 2.06714 -0.00102 -0.02065 0.01102 -0.00853 2.05862 A19 2.25779 -0.00204 -0.00885 -0.02790 -0.04551 2.21229 A20 1.95551 0.00238 0.01181 0.01759 0.03328 1.98879 A21 2.06958 -0.00030 -0.00315 0.01135 0.01239 2.08197 A22 1.41955 -0.00085 -0.07096 -0.01960 -0.09383 1.32572 A23 2.11040 -0.00021 0.00741 -0.00197 0.00522 2.11562 A24 2.13697 0.00079 -0.01644 0.01009 -0.00691 2.13005 A25 2.06643 -0.00141 0.01542 -0.00499 0.01872 2.08514 A26 1.23964 0.00326 0.01422 0.05227 0.06019 1.29982 A27 2.03567 -0.00056 0.00958 -0.00767 0.00100 2.03666 A28 2.31268 -0.00506 -0.08649 -0.01539 -0.10561 2.20708 D1 0.93356 0.00356 0.21190 0.12434 0.33112 1.26468 D2 -1.26277 0.00258 0.19344 0.13059 0.32521 -0.93756 D3 3.05268 0.00220 0.18722 0.11295 0.29788 -2.93263 D4 3.07551 0.00101 0.27011 0.07852 0.34418 -2.86350 D5 0.87917 0.00003 0.25166 0.08477 0.33828 1.21745 D6 -1.08856 -0.00036 0.24544 0.06713 0.31094 -0.77762 D7 -1.24594 0.00145 0.26064 0.09767 0.35698 -0.88896 D8 2.84091 0.00047 0.24219 0.10392 0.35107 -3.09121 D9 0.87317 0.00008 0.23596 0.08628 0.32374 1.19691 D10 -0.31082 -0.00153 -0.14225 -0.06192 -0.19913 -0.50995 D11 2.81559 -0.00084 -0.09536 -0.08367 -0.17335 2.64225 D12 -2.41322 -0.00136 -0.16845 -0.04453 -0.20970 -2.62292 D13 0.71319 -0.00067 -0.12157 -0.06628 -0.18391 0.52928 D14 1.88152 -0.00068 -0.19381 -0.03534 -0.22954 1.65198 D15 -1.27525 0.00001 -0.14693 -0.05709 -0.20376 -1.47901 D16 0.25690 -0.00032 -0.04659 -0.05219 -0.09173 0.16516 D17 -2.85739 -0.00201 -0.01102 -0.09926 -0.10031 -2.95770 D18 2.46288 -0.00060 -0.02703 -0.06751 -0.09610 2.36678 D19 -0.65140 -0.00229 0.00854 -0.11459 -0.10468 -0.75608 D20 -1.85380 -0.00018 -0.01407 -0.05466 -0.06609 -1.91989 D21 1.31510 -0.00188 0.02150 -0.10173 -0.07467 1.24043 D22 -3.13828 0.00009 0.07202 -0.05121 0.02389 -3.11439 D23 -0.10654 0.00061 0.07295 -0.00815 0.07097 -0.03557 D24 0.01939 -0.00066 0.02173 -0.02819 -0.00331 0.01608 D25 3.05114 -0.00014 0.02266 0.01487 0.04377 3.09490 D26 -0.64164 0.00086 -0.00507 0.02729 0.02602 -0.61562 D27 2.39322 0.00139 -0.00305 0.06883 0.07219 2.46541 D28 -1.12332 -0.00260 -0.05637 -0.00732 -0.04833 -1.17165 D29 3.10037 -0.00041 -0.03230 0.01054 -0.01680 3.08357 D30 -0.06069 0.00052 -0.08680 0.03924 -0.04316 -0.10385 D31 1.98945 -0.00078 -0.09400 0.04240 -0.03914 1.95031 D32 -0.07004 0.00141 -0.06994 0.06025 -0.00761 -0.07765 D33 3.05208 0.00234 -0.12444 0.08895 -0.03396 3.01812 D34 1.59398 0.00165 0.05845 0.04257 0.10075 1.69473 D35 -2.58506 0.00075 0.03070 0.02906 0.05928 -2.52577 D36 -0.65345 0.00180 0.04504 0.04449 0.08667 -0.56679 Item Value Threshold Converged? Maximum Force 0.006284 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.641803 0.001800 NO RMS Displacement 0.165774 0.001200 NO Predicted change in Energy=-5.874713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773184 0.018908 0.750978 2 6 0 0.749427 -0.218853 0.781375 3 6 0 -1.587371 -0.925497 -0.121008 4 6 0 -1.165339 -1.531137 -1.213778 5 6 0 1.536788 0.155436 -0.451240 6 6 0 1.094791 0.825359 -1.495414 7 1 0 -1.106963 -0.032094 1.788483 8 1 0 -0.974118 1.042874 0.433611 9 1 0 0.953172 -1.252050 1.047539 10 1 0 1.142700 0.384784 1.599417 11 1 0 -2.599102 -1.078111 0.216538 12 1 0 -1.811866 -2.165863 -1.788967 13 1 0 -0.173170 -1.354302 -1.584948 14 1 0 2.556208 -0.194904 -0.442406 15 1 0 1.748824 1.089403 -2.304468 16 1 0 0.060833 1.098223 -1.601799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541363 0.000000 3 C 1.521565 2.602742 0.000000 4 C 2.533119 3.060891 1.318734 0.000000 5 C 2.607669 1.509758 3.322324 3.275284 0.000000 6 C 3.030837 2.528522 3.485467 3.277283 1.316988 7 H 1.091067 2.120220 2.162201 3.356205 3.470007 8 H 1.090689 2.164140 2.134986 3.062024 2.806271 9 H 2.164159 1.086209 2.815403 3.111195 2.137279 10 H 2.127045 1.090061 3.482812 4.112403 2.100738 11 H 2.196145 3.502858 1.077417 2.075262 4.367282 12 H 3.507621 4.117976 2.090692 1.073180 4.288522 13 H 2.775297 2.782070 2.080135 1.073982 2.547265 14 H 3.543265 2.182354 4.219752 4.028702 1.077976 15 H 4.103929 3.497535 4.467384 4.068069 2.086075 16 H 2.719571 2.808624 3.000793 2.927045 2.095490 6 7 8 9 10 6 C 0.000000 7 H 4.045606 0.000000 8 H 2.837046 1.734614 0.000000 9 H 3.286684 2.506281 3.059089 0.000000 10 H 3.126400 2.295760 2.504616 1.737733 0.000000 11 H 4.494310 2.406583 2.680722 3.652323 4.248940 12 H 4.181176 4.224690 3.992200 4.065249 5.168791 13 H 2.523225 3.741690 3.234586 2.865151 3.859548 14 H 2.070144 4.292108 3.842225 2.430477 2.550115 15 H 1.073335 5.115225 3.861820 4.165503 4.013003 16 H 1.074636 3.759705 2.284093 3.652266 3.453580 11 12 13 14 15 11 H 0.000000 12 H 2.413503 0.000000 13 H 3.034267 1.839994 0.000000 14 H 5.271762 4.977747 3.177910 0.000000 15 H 5.473395 4.851908 3.191154 2.401788 0.000000 16 H 3.888191 3.767796 2.463720 3.040274 1.828425 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 0.645900 1.032654 0.487483 2 6 0 -0.577983 1.097283 -0.447254 3 6 0 1.695896 -0.017007 0.154494 4 6 0 1.477059 -1.171164 -0.444748 5 6 0 -1.587998 -0.020596 -0.349357 6 6 0 -1.632799 -0.964081 0.568404 7 1 0 1.084793 2.031516 0.478875 8 1 0 0.310886 0.873910 1.513236 9 1 0 -0.247187 1.204199 -1.476328 10 1 0 -1.106758 2.019164 -0.204839 11 1 0 2.695054 0.243100 0.462478 12 1 0 2.271278 -1.870660 -0.622615 13 1 0 0.479913 -1.461484 -0.718336 14 1 0 -2.320246 -0.019253 -1.140460 15 1 0 -2.424806 -1.688337 0.583435 16 1 0 -0.863377 -1.074692 1.310427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1744972 2.7776843 2.1547142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5269174229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.682984696 A.U. after 13 cycles Convg = 0.2938D-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 0.000068263 0.004382244 0.000222070 2 6 0.000755879 0.001504959 0.003416521 3 6 0.000241531 -0.001800348 0.004401655 4 6 0.000756392 0.005092279 0.001895602 5 6 0.000264248 -0.002874813 -0.004206871 6 6 0.000723207 0.000090854 0.000922752 7 1 -0.003650303 -0.003694770 -0.005698544 8 1 0.001190875 -0.001404888 0.001021663 9 1 -0.001763411 -0.000276397 -0.002068275 10 1 0.001617708 -0.001239222 -0.000316027 11 1 0.000188231 -0.000209751 -0.001329444 12 1 0.000464102 -0.000989028 0.000566575 13 1 -0.003968510 -0.006508805 -0.000301819 14 1 0.001051519 0.005274413 0.001545160 15 1 -0.000685630 -0.001018985 -0.001010639 16 1 0.002745900 0.003672257 0.000939621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508805 RMS 0.002528467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005077404 RMS 0.001424431 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.99D-03 DEPred=-5.87D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 5.0454D+00 3.6326D+00 Trust test= 1.02D+00 RLast= 1.21D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00752 0.01303 0.01676 0.02123 Eigenvalues --- 0.02263 0.02512 0.03518 0.04295 0.04875 Eigenvalues --- 0.05082 0.05476 0.05986 0.06391 0.09020 Eigenvalues --- 0.10055 0.10323 0.10748 0.11408 0.13111 Eigenvalues --- 0.15330 0.15966 0.16010 0.16241 0.17631 Eigenvalues --- 0.19155 0.20774 0.22172 0.25651 0.29175 Eigenvalues --- 0.33392 0.35346 0.35454 0.35457 0.36294 Eigenvalues --- 0.36814 0.37143 0.37178 0.37334 0.44998 Eigenvalues --- 0.59333 0.604651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03634262D-03 EMin= 3.84575031D-03 Quartic linear search produced a step of 0.13956. Iteration 1 RMS(Cart)= 0.04282674 RMS(Int)= 0.00130317 Iteration 2 RMS(Cart)= 0.00116435 RMS(Int)= 0.00075888 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00075888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91275 0.00232 -0.00273 0.00976 0.00609 2.91884 R2 2.87534 0.00063 0.00042 0.00237 0.00256 2.87790 R3 2.06182 -0.00099 0.00037 -0.00413 -0.00404 2.05778 R4 2.06110 -0.00184 0.00010 -0.00540 -0.00530 2.05580 R5 2.85303 0.00258 -0.00180 0.01053 0.00822 2.86125 R6 2.05264 -0.00057 0.00002 -0.00197 -0.00195 2.05069 R7 2.05992 -0.00034 0.00016 -0.00083 -0.00067 2.05925 R8 2.49205 -0.00293 0.00066 -0.00399 -0.00253 2.48951 R9 4.08597 -0.00418 0.00557 -0.03808 -0.03213 4.05384 R10 2.03602 -0.00056 -0.00023 -0.00122 -0.00145 2.03457 R11 2.02802 0.00000 0.00018 -0.00091 -0.00073 2.02729 R12 2.02953 -0.00180 0.00272 -0.00508 -0.00156 2.02797 R13 2.48875 -0.00179 0.00110 -0.00201 -0.00053 2.48822 R14 2.03708 -0.00071 0.00014 -0.00201 -0.00187 2.03521 R15 4.76820 0.00508 0.04393 0.07343 0.11724 4.88545 R16 2.02831 0.00009 -0.00015 0.00057 0.00042 2.02873 R17 2.03077 -0.00180 -0.00047 -0.00190 -0.00236 2.02840 A1 2.03102 -0.00085 -0.00872 -0.00633 -0.01739 2.01363 A2 1.85067 0.00310 0.00362 0.02218 0.02691 1.87758 A3 1.90979 -0.00090 0.00049 -0.00105 -0.00035 1.90944 A4 1.93076 -0.00293 0.00360 -0.02729 -0.02292 1.90784 A5 1.89376 0.00160 0.00204 0.01011 0.01279 1.90655 A6 1.83819 0.00004 -0.00020 0.00320 0.00264 1.84083 A7 2.04972 0.00012 -0.01097 0.00292 -0.01113 2.03859 A8 1.91437 -0.00099 0.00233 -0.01806 -0.01559 1.89877 A9 1.86061 0.00138 0.00264 0.02170 0.02561 1.88622 A10 1.91564 -0.00034 0.00551 -0.01455 -0.00850 1.90714 A11 1.86216 -0.00036 0.00039 0.00628 0.00752 1.86968 A12 1.84957 0.00030 0.00121 0.00430 0.00522 1.85479 A13 2.20024 -0.00018 -0.00433 -0.00108 -0.00639 2.19385 A14 1.99418 0.00123 0.00381 0.00610 0.01035 2.00454 A15 2.08872 -0.00106 0.00052 -0.00488 -0.00392 2.08480 A16 2.12111 -0.00079 0.00057 -0.00232 -0.00193 2.11918 A17 2.10182 0.00188 0.00110 0.00767 0.00836 2.11017 A18 2.05862 -0.00104 -0.00119 -0.00370 -0.00503 2.05358 A19 2.21229 0.00022 -0.00635 0.00649 -0.00078 2.21151 A20 1.98879 0.00082 0.00464 0.00236 0.00735 1.99613 A21 2.08197 -0.00103 0.00173 -0.00849 -0.00643 2.07554 A22 1.32572 -0.00088 -0.01309 -0.01072 -0.02419 1.30153 A23 2.11562 0.00015 0.00073 -0.00129 -0.00061 2.11501 A24 2.13005 0.00083 -0.00096 0.00867 0.00781 2.13787 A25 2.08514 0.00000 0.00261 0.00431 0.00802 2.09317 A26 1.29982 0.00234 0.00840 0.03057 0.03805 1.33787 A27 2.03666 -0.00093 0.00014 -0.00643 -0.00659 2.03008 A28 2.20708 -0.00066 -0.01474 -0.01480 -0.02994 2.17713 D1 1.26468 0.00017 0.04621 0.01851 0.06418 1.32886 D2 -0.93756 0.00144 0.04539 0.05275 0.09824 -0.83932 D3 -2.93263 0.00084 0.04157 0.04511 0.08646 -2.84617 D4 -2.86350 -0.00179 0.04803 -0.00391 0.04349 -2.82001 D5 1.21745 -0.00053 0.04721 0.03033 0.07755 1.29499 D6 -0.77762 -0.00112 0.04339 0.02269 0.06577 -0.71185 D7 -0.88896 -0.00060 0.04982 0.01053 0.06029 -0.82867 D8 -3.09121 0.00067 0.04900 0.04477 0.09436 -2.99685 D9 1.19691 0.00007 0.04518 0.03713 0.08258 1.27949 D10 -0.50995 0.00051 -0.02779 0.01670 -0.01024 -0.52019 D11 2.64225 0.00070 -0.02419 0.00191 -0.02137 2.62088 D12 -2.62292 -0.00064 -0.02926 0.01368 -0.01532 -2.63824 D13 0.52928 -0.00046 -0.02567 -0.00111 -0.02645 0.50283 D14 1.65198 0.00000 -0.03203 0.01895 -0.01311 1.63887 D15 -1.47901 0.00018 -0.02844 0.00416 -0.02424 -1.50325 D16 0.16516 0.00041 -0.01280 -0.02546 -0.03725 0.12791 D17 -2.95770 -0.00030 -0.01400 -0.04816 -0.06086 -3.01856 D18 2.36678 -0.00118 -0.01341 -0.06144 -0.07495 2.29183 D19 -0.75608 -0.00188 -0.01461 -0.08414 -0.09856 -0.85464 D20 -1.91989 -0.00118 -0.00922 -0.06023 -0.06907 -1.98896 D21 1.24043 -0.00189 -0.01042 -0.08293 -0.09269 1.14775 D22 -3.11439 -0.00056 0.00333 -0.03130 -0.02743 3.14137 D23 -0.03557 0.00040 0.00991 0.00006 0.01088 -0.02468 D24 0.01608 -0.00074 -0.00046 -0.01572 -0.01576 0.00033 D25 3.09490 0.00023 0.00611 0.01564 0.02256 3.11746 D26 -0.61562 -0.00004 0.00363 -0.01176 -0.00741 -0.62303 D27 2.46541 0.00089 0.01007 0.01853 0.02960 2.49500 D28 -1.17165 0.00041 -0.00674 0.01763 0.01308 -1.15858 D29 3.08357 0.00090 -0.00234 0.01853 0.01689 3.10046 D30 -0.10385 0.00227 -0.00602 0.04391 0.03848 -0.06536 D31 1.95031 0.00117 -0.00546 0.04153 0.03779 1.98810 D32 -0.07765 0.00165 -0.00106 0.04243 0.04160 -0.03605 D33 3.01812 0.00302 -0.00474 0.06781 0.06319 3.08131 D34 1.69473 0.00029 0.01406 0.01259 0.02671 1.72143 D35 -2.52577 0.00002 0.00827 0.00575 0.01379 -2.51198 D36 -0.56679 0.00011 0.01210 0.01325 0.02530 -0.54149 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.156857 0.001800 NO RMS Displacement 0.043036 0.001200 NO Predicted change in Energy=-1.323538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774052 0.040893 0.736224 2 6 0 0.745217 -0.235508 0.770365 3 6 0 -1.593427 -0.921196 -0.113651 4 6 0 -1.166294 -1.552763 -1.187991 5 6 0 1.540300 0.168290 -0.453283 6 6 0 1.098539 0.850826 -1.489003 7 1 0 -1.136539 0.012912 1.762668 8 1 0 -0.948606 1.058840 0.394454 9 1 0 0.904219 -1.290495 0.968700 10 1 0 1.167573 0.301779 1.619128 11 1 0 -2.604437 -1.074178 0.223439 12 1 0 -1.804703 -2.217843 -1.736614 13 1 0 -0.170213 -1.400667 -1.557255 14 1 0 2.569584 -0.148354 -0.438863 15 1 0 1.752598 1.121759 -2.296053 16 1 0 0.071874 1.147885 -1.588353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544585 0.000000 3 C 1.522918 2.592472 0.000000 4 C 2.529070 3.037136 1.317394 0.000000 5 C 2.605261 1.514109 3.335052 3.290512 0.000000 6 C 3.018977 2.531739 3.504045 3.316220 1.316709 7 H 1.088930 2.141818 2.145199 3.340451 3.478513 8 H 1.087884 2.164645 2.143480 3.061371 2.776039 9 H 2.154817 1.085180 2.747018 3.001187 2.134172 10 H 2.148835 1.089707 3.481568 4.094653 2.109890 11 H 2.203779 3.496095 1.076650 2.071095 4.379558 12 H 3.504149 4.088605 2.088047 1.072793 4.304604 13 H 2.775385 2.759243 2.083128 1.073156 2.570260 14 H 3.549161 2.190466 4.246611 4.060830 1.076985 15 H 4.092301 3.501415 4.486917 4.111058 2.085659 16 H 2.710107 2.816154 3.037938 2.997807 2.098634 6 7 8 9 10 6 C 0.000000 7 H 4.033738 0.000000 8 H 2.789531 1.732425 0.000000 9 H 3.265474 2.548323 3.046654 0.000000 10 H 3.157008 2.326581 2.559528 1.740043 0.000000 11 H 4.511112 2.388664 2.705695 3.593450 4.250796 12 H 4.231649 4.203295 4.001376 3.939157 5.142366 13 H 2.585268 3.735489 3.234848 2.747179 3.844139 14 H 2.065219 4.313710 3.811745 2.461536 2.530530 15 H 1.073558 5.103907 3.813042 4.146966 4.042680 16 H 1.073385 3.738686 2.231778 3.630016 3.493478 11 12 13 14 15 11 H 0.000000 12 H 2.406107 0.000000 13 H 3.033630 1.836165 0.000000 14 H 5.297763 5.010123 3.213344 0.000000 15 H 5.491241 4.911243 3.256633 2.393702 0.000000 16 H 3.922090 3.856377 2.560213 3.039757 1.823829 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 0.635709 1.019418 0.506852 2 6 0 -0.557195 1.082188 -0.472323 3 6 0 1.699127 -0.018719 0.174149 4 6 0 1.490261 -1.160920 -0.448168 5 6 0 -1.593281 -0.015927 -0.357466 6 6 0 -1.656801 -0.943749 0.574648 7 1 0 1.092594 2.007535 0.532325 8 1 0 0.266791 0.844187 1.515161 9 1 0 -0.175011 1.109221 -1.487616 10 1 0 -1.073982 2.028623 -0.315310 11 1 0 2.696062 0.237565 0.489765 12 1 0 2.293088 -1.843848 -0.648076 13 1 0 0.502803 -1.449774 -0.753380 14 1 0 -2.341639 -0.003581 -1.131872 15 1 0 -2.455592 -1.660807 0.591620 16 1 0 -0.912026 -1.042867 1.341226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2275460 2.7358919 2.1587619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4317734268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.684635429 A.U. after 10 cycles Convg = 0.7995D-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 -0.000191417 0.002224782 -0.000002738 2 6 0.000066369 0.000120106 0.001487601 3 6 0.001347693 0.000329340 0.002832459 4 6 0.000952555 0.001406183 0.001723432 5 6 -0.001039440 0.000168161 -0.001810127 6 6 0.001411476 0.001058740 0.000295032 7 1 -0.000500453 -0.002729154 -0.003178349 8 1 -0.000011352 -0.000345712 0.000418421 9 1 -0.000223244 -0.000584897 -0.000711428 10 1 -0.000020777 -0.000548039 -0.000750312 11 1 -0.000117338 0.000633875 -0.000704491 12 1 -0.000067141 -0.000388909 -0.000339607 13 1 -0.003219505 -0.004362193 -0.000651685 14 1 0.000579343 0.002142139 0.001425431 15 1 -0.000292358 -0.000481370 -0.000454866 16 1 0.001325591 0.001356948 0.000421227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004362193 RMS 0.001389853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003931900 RMS 0.000733483 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.65D-03 DEPred=-1.32D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D+00 1.0538D+00 Trust test= 1.25D+00 RLast= 3.51D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00713 0.01230 0.01700 0.02127 Eigenvalues --- 0.02147 0.02429 0.03466 0.03621 0.04705 Eigenvalues --- 0.05048 0.05430 0.05792 0.06415 0.08532 Eigenvalues --- 0.09591 0.10027 0.10860 0.11372 0.13021 Eigenvalues --- 0.15443 0.16025 0.16062 0.16241 0.17648 Eigenvalues --- 0.19045 0.21032 0.22576 0.25817 0.29155 Eigenvalues --- 0.33389 0.35356 0.35455 0.35552 0.36158 Eigenvalues --- 0.36813 0.37134 0.37185 0.37303 0.44926 Eigenvalues --- 0.59369 0.602921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.94245176D-04 EMin= 4.50732448D-03 Quartic linear search produced a step of 0.74031. Iteration 1 RMS(Cart)= 0.04344430 RMS(Int)= 0.00114173 Iteration 2 RMS(Cart)= 0.00122574 RMS(Int)= 0.00035052 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00035052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91884 -0.00013 0.00451 -0.00557 -0.00140 2.91744 R2 2.87790 -0.00058 0.00189 -0.00499 -0.00321 2.87469 R3 2.05778 -0.00090 -0.00299 -0.00405 -0.00707 2.05071 R4 2.05580 -0.00045 -0.00392 0.00027 -0.00365 2.05215 R5 2.86125 0.00045 0.00609 -0.00150 0.00450 2.86575 R6 2.05069 0.00041 -0.00144 0.00246 0.00102 2.05171 R7 2.05925 -0.00086 -0.00050 -0.00354 -0.00403 2.05521 R8 2.48951 -0.00087 -0.00187 -0.00008 -0.00178 2.48773 R9 4.05384 -0.00251 -0.02379 -0.01604 -0.03978 4.01406 R10 2.03457 -0.00020 -0.00107 -0.00009 -0.00116 2.03341 R11 2.02729 0.00045 -0.00054 0.00134 0.00080 2.02808 R12 2.02797 -0.00113 -0.00115 -0.00399 -0.00488 2.02309 R13 2.48822 -0.00102 -0.00039 -0.00141 -0.00158 2.48664 R14 2.03521 -0.00006 -0.00139 0.00052 -0.00086 2.03434 R15 4.88545 0.00393 0.08680 0.07245 0.15923 5.04468 R16 2.02873 0.00004 0.00031 0.00018 0.00049 2.02922 R17 2.02840 -0.00093 -0.00175 0.00144 -0.00031 2.02809 A1 2.01363 0.00019 -0.01288 0.00055 -0.01312 2.00051 A2 1.87758 0.00043 0.01992 -0.01192 0.00803 1.88561 A3 1.90944 -0.00028 -0.00026 0.00925 0.00895 1.91839 A4 1.90784 -0.00097 -0.01697 -0.00628 -0.02288 1.88496 A5 1.90655 0.00027 0.00947 0.00159 0.01132 1.91787 A6 1.84083 0.00036 0.00195 0.00724 0.00904 1.84987 A7 2.03859 -0.00021 -0.00824 0.00465 -0.00507 2.03352 A8 1.89877 0.00025 -0.01154 0.00583 -0.00574 1.89304 A9 1.88622 0.00005 0.01896 -0.00713 0.01232 1.89854 A10 1.90714 -0.00035 -0.00629 -0.00498 -0.01133 1.89580 A11 1.86968 0.00015 0.00557 -0.00067 0.00539 1.87507 A12 1.85479 0.00016 0.00387 0.00198 0.00583 1.86062 A13 2.19385 0.00056 -0.00473 0.00642 0.00111 2.19495 A14 2.00454 -0.00012 0.00767 -0.00531 0.00263 2.00717 A15 2.08480 -0.00044 -0.00290 -0.00111 -0.00373 2.08107 A16 2.11918 0.00001 -0.00143 0.00000 -0.00148 2.11770 A17 2.11017 0.00047 0.00619 0.00398 0.00978 2.11996 A18 2.05358 -0.00047 -0.00373 -0.00464 -0.00839 2.04519 A19 2.21151 0.00069 -0.00058 0.01359 0.01244 2.22394 A20 1.99613 -0.00062 0.00544 -0.01341 -0.00781 1.98832 A21 2.07554 -0.00007 -0.00476 -0.00016 -0.00476 2.07078 A22 1.30153 0.00004 -0.01790 -0.00451 -0.02280 1.27873 A23 2.11501 0.00029 -0.00045 -0.00257 -0.00290 2.11211 A24 2.13787 0.00010 0.00578 0.00517 0.01093 2.14879 A25 2.09317 0.00006 0.00594 0.00728 0.01351 2.10667 A26 1.33787 0.00046 0.02817 0.00427 0.03223 1.37010 A27 2.03008 -0.00037 -0.00488 -0.00250 -0.00780 2.02228 A28 2.17713 -0.00087 -0.02217 -0.02097 -0.04288 2.13425 D1 1.32886 0.00008 0.04751 0.00650 0.05374 1.38260 D2 -0.83932 0.00051 0.07273 0.00481 0.07740 -0.76192 D3 -2.84617 0.00017 0.06401 0.00322 0.06702 -2.77914 D4 -2.82001 -0.00071 0.03219 -0.01033 0.02160 -2.79841 D5 1.29499 -0.00029 0.05741 -0.01203 0.04527 1.34026 D6 -0.71185 -0.00062 0.04869 -0.01362 0.03489 -0.67697 D7 -0.82867 -0.00020 0.04464 -0.00345 0.04125 -0.78742 D8 -2.99685 0.00023 0.06985 -0.00514 0.06492 -2.93193 D9 1.27949 -0.00011 0.06113 -0.00673 0.05454 1.33402 D10 -0.52019 0.00040 -0.00758 0.04411 0.03715 -0.48303 D11 2.62088 0.00058 -0.01582 0.05292 0.03785 2.65872 D12 -2.63824 0.00044 -0.01134 0.06415 0.05266 -2.58557 D13 0.50283 0.00062 -0.01958 0.07296 0.05336 0.55619 D14 1.63887 0.00039 -0.00971 0.05808 0.04839 1.68726 D15 -1.50325 0.00056 -0.01795 0.06689 0.04908 -1.45417 D16 0.12791 -0.00036 -0.02758 -0.03841 -0.06587 0.06204 D17 -3.01856 -0.00055 -0.04506 -0.03474 -0.07959 -3.09815 D18 2.29183 -0.00049 -0.05548 -0.03117 -0.08672 2.20512 D19 -0.85464 -0.00068 -0.07296 -0.02751 -0.10043 -0.95507 D20 -1.98896 -0.00040 -0.05113 -0.03170 -0.08277 -2.07173 D21 1.14775 -0.00059 -0.06862 -0.02804 -0.09648 1.05126 D22 3.14137 0.00009 -0.02031 0.01421 -0.00563 3.13574 D23 -0.02468 0.00033 0.00806 -0.01833 -0.00956 -0.03424 D24 0.00033 -0.00009 -0.01166 0.00503 -0.00635 -0.00603 D25 3.11746 0.00015 0.01670 -0.02751 -0.01028 3.10718 D26 -0.62303 -0.00008 -0.00548 -0.00796 -0.01288 -0.63590 D27 2.49500 0.00015 0.02191 -0.03926 -0.01656 2.47844 D28 -1.15858 0.00061 0.00968 0.02549 0.03588 -1.12269 D29 3.10046 0.00052 0.01251 0.01938 0.03212 3.13259 D30 -0.06536 0.00120 0.02849 0.02406 0.05266 -0.01270 D31 1.98810 0.00081 0.02797 0.02171 0.05017 2.03827 D32 -0.03605 0.00072 0.03080 0.01559 0.04641 0.01037 D33 3.08131 0.00140 0.04678 0.02027 0.06695 -3.13492 D34 1.72143 -0.00054 0.01977 0.00539 0.02511 1.74655 D35 -2.51198 -0.00019 0.01021 0.00006 0.00979 -2.50219 D36 -0.54149 -0.00038 0.01873 -0.00070 0.01836 -0.52313 Item Value Threshold Converged? Maximum Force 0.003932 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.162358 0.001800 NO RMS Displacement 0.043546 0.001200 NO Predicted change in Energy=-7.852283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773080 0.053294 0.729885 2 6 0 0.740395 -0.250403 0.754750 3 6 0 -1.599075 -0.910048 -0.109048 4 6 0 -1.167282 -1.586210 -1.152795 5 6 0 1.540478 0.196644 -0.453456 6 6 0 1.105206 0.872208 -1.495411 7 1 0 -1.141223 0.010282 1.749815 8 1 0 -0.940405 1.072408 0.394181 9 1 0 0.874366 -1.320192 0.882784 10 1 0 1.178457 0.224591 1.629561 11 1 0 -2.621605 -1.025433 0.205551 12 1 0 -1.812686 -2.253205 -1.691648 13 1 0 -0.166164 -1.475045 -1.515466 14 1 0 2.581830 -0.073073 -0.411580 15 1 0 1.768296 1.143452 -2.295301 16 1 0 0.084123 1.182907 -1.607908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543844 0.000000 3 C 1.521218 2.579612 0.000000 4 C 2.527421 3.010372 1.316453 0.000000 5 C 2.602575 1.516492 3.346666 3.316566 0.000000 6 C 3.024983 2.540978 3.523006 3.365324 1.315872 7 H 1.085189 2.144434 2.124148 3.312795 3.475724 8 H 1.085951 2.169085 2.148771 3.084292 2.764098 9 H 2.150330 1.085721 2.696267 2.895285 2.128388 10 H 2.155750 1.087572 3.467687 4.064850 2.114427 11 H 2.203548 3.493613 1.076037 2.067518 4.387562 12 H 3.502077 4.063779 2.086701 1.073215 4.333427 13 H 2.783123 2.734133 2.085777 1.070573 2.614391 14 H 3.546031 2.186929 4.274578 4.110332 1.076528 15 H 4.098633 3.507453 4.509518 4.168212 2.083444 16 H 2.734246 2.840286 3.075743 3.072645 2.103912 6 7 8 9 10 6 C 0.000000 7 H 4.039907 0.000000 8 H 2.791982 1.733835 0.000000 9 H 3.242794 2.566028 3.042476 0.000000 10 H 3.192213 2.332661 2.595099 1.742557 0.000000 11 H 4.514802 2.376760 2.694986 3.573141 4.246274 12 H 4.280282 4.173476 4.021350 3.836464 5.110464 13 H 2.669529 3.717391 3.276541 2.618833 3.819420 14 H 2.061228 4.305775 3.790451 2.479137 2.494858 15 H 1.073819 5.110024 3.817777 4.119330 4.073912 16 H 1.073220 3.761758 2.251716 3.618499 3.549245 11 12 13 14 15 11 H 0.000000 12 H 2.400237 0.000000 13 H 3.032036 1.829646 0.000000 14 H 5.325747 5.069844 3.276517 0.000000 15 H 5.498141 4.972435 3.347657 2.385409 0.000000 16 H 3.935271 3.925781 2.671310 3.040925 1.819480 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 0.630277 1.011330 0.518534 2 6 0 -0.534695 1.064282 -0.493145 3 6 0 1.697953 -0.024987 0.201961 4 6 0 1.509412 -1.145481 -0.462865 5 6 0 -1.602375 -0.003451 -0.352606 6 6 0 -1.685309 -0.934315 0.573749 7 1 0 1.104782 1.987125 0.535968 8 1 0 0.243321 0.848920 1.520121 9 1 0 -0.121884 1.011895 -1.495957 10 1 0 -1.027102 2.030410 -0.409813 11 1 0 2.682181 0.209553 0.568216 12 1 0 2.317980 -1.825636 -0.651007 13 1 0 0.539458 -1.429174 -0.816181 14 1 0 -2.371584 0.046805 -1.104075 15 1 0 -2.496113 -1.638339 0.579658 16 1 0 -0.962620 -1.045828 1.359297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2759850 2.6912466 2.1551148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2839988860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.685589750 A.U. after 11 cycles Convg = 0.3926D-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 -0.000114557 -0.001873134 -0.000192094 2 6 0.000098003 0.001018161 -0.001619874 3 6 0.000721519 0.001834353 0.000310420 4 6 -0.001218777 0.000130337 0.000469339 5 6 -0.000166134 0.000844895 0.001175321 6 6 0.000767369 0.002555623 -0.000519794 7 1 0.000124092 -0.000783206 0.000164094 8 1 -0.000255729 0.000296406 -0.000085352 9 1 0.000274909 -0.000030154 0.000450492 10 1 -0.000041125 0.000181186 -0.000017426 11 1 -0.000377157 0.000543769 -0.000063424 12 1 -0.000103986 -0.000224487 -0.000187548 13 1 -0.000492952 -0.003056445 -0.000482019 14 1 0.000401791 -0.000482975 -0.000033408 15 1 0.000170743 0.000472343 0.000310682 16 1 0.000211992 -0.001426672 0.000320591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056445 RMS 0.000876311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002884235 RMS 0.000597600 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -9.54D-04 DEPred=-7.85D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D+00 1.0915D+00 Trust test= 1.22D+00 RLast= 3.64D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00434 0.00606 0.01306 0.01684 0.01901 Eigenvalues --- 0.02204 0.02424 0.03230 0.03665 0.04752 Eigenvalues --- 0.05066 0.05527 0.05714 0.06640 0.08400 Eigenvalues --- 0.09436 0.09963 0.10879 0.11422 0.12908 Eigenvalues --- 0.15711 0.16022 0.16058 0.16368 0.17981 Eigenvalues --- 0.19116 0.21024 0.22606 0.25849 0.29436 Eigenvalues --- 0.33565 0.35360 0.35456 0.35582 0.36470 Eigenvalues --- 0.36814 0.37151 0.37196 0.37576 0.44883 Eigenvalues --- 0.59463 0.603271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.04903949D-04. DIIS coeffs: 1.35158 -0.35158 Iteration 1 RMS(Cart)= 0.03375970 RMS(Int)= 0.00109106 Iteration 2 RMS(Cart)= 0.00115061 RMS(Int)= 0.00037717 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00037717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91744 -0.00019 -0.00049 0.00157 0.00084 2.91828 R2 2.87469 -0.00081 -0.00113 -0.00106 -0.00235 2.87233 R3 2.05071 0.00057 -0.00249 0.00147 -0.00108 2.04963 R4 2.05215 0.00034 -0.00128 0.00075 -0.00054 2.05161 R5 2.86575 -0.00107 0.00158 -0.00251 -0.00080 2.86495 R6 2.05171 0.00012 0.00036 -0.00012 0.00024 2.05196 R7 2.05521 0.00005 -0.00142 0.00036 -0.00106 2.05416 R8 2.48773 0.00033 -0.00063 0.00002 -0.00058 2.48716 R9 4.01406 -0.00058 -0.01399 -0.00256 -0.01645 3.99761 R10 2.03341 0.00028 -0.00041 0.00078 0.00037 2.03378 R11 2.02808 0.00030 0.00028 0.00040 0.00068 2.02876 R12 2.02309 0.00116 -0.00172 0.00122 -0.00038 2.02271 R13 2.48664 -0.00005 -0.00056 -0.00062 -0.00084 2.48580 R14 2.03434 0.00051 -0.00030 0.00143 0.00112 2.03547 R15 5.04468 0.00288 0.05598 0.08692 0.14279 5.18747 R16 2.02922 -0.00001 0.00017 -0.00001 0.00017 2.02939 R17 2.02809 -0.00065 -0.00011 0.00006 -0.00005 2.02804 A1 2.00051 0.00167 -0.00461 0.00924 0.00384 2.00435 A2 1.88561 -0.00050 0.00282 -0.00039 0.00284 1.88845 A3 1.91839 -0.00062 0.00315 -0.00348 -0.00037 1.91802 A4 1.88496 -0.00021 -0.00805 -0.00194 -0.00971 1.87525 A5 1.91787 -0.00079 0.00398 -0.00483 -0.00067 1.91720 A6 1.84987 0.00037 0.00318 0.00095 0.00402 1.85389 A7 2.03352 0.00001 -0.00178 0.00425 0.00136 2.03489 A8 1.89304 0.00028 -0.00202 0.00138 -0.00045 1.89259 A9 1.89854 -0.00022 0.00433 -0.00150 0.00321 1.90175 A10 1.89580 -0.00008 -0.00398 0.00016 -0.00364 1.89216 A11 1.87507 0.00009 0.00189 -0.00242 -0.00008 1.87498 A12 1.86062 -0.00010 0.00205 -0.00249 -0.00056 1.86006 A13 2.19495 0.00050 0.00039 0.00376 0.00320 2.19815 A14 2.00717 -0.00050 0.00092 -0.00223 -0.00084 2.00632 A15 2.08107 0.00000 -0.00131 -0.00153 -0.00238 2.07869 A16 2.11770 0.00022 -0.00052 0.00217 0.00201 2.11972 A17 2.11996 -0.00025 0.00344 -0.00116 0.00153 2.12149 A18 2.04519 0.00004 -0.00295 -0.00092 -0.00348 2.04172 A19 2.22394 -0.00048 0.00437 -0.00074 0.00327 2.22721 A20 1.98832 0.00011 -0.00275 0.00027 -0.00230 1.98602 A21 2.07078 0.00037 -0.00167 0.00056 -0.00095 2.06983 A22 1.27873 0.00128 -0.00802 -0.01089 -0.01930 1.25943 A23 2.11211 -0.00008 -0.00102 -0.00014 -0.00091 2.11120 A24 2.14879 -0.00041 0.00384 -0.00172 0.00198 2.15078 A25 2.10667 0.00021 0.00475 0.01284 0.01791 2.12459 A26 1.37010 -0.00160 0.01133 -0.00352 0.00776 1.37786 A27 2.02228 0.00048 -0.00274 0.00185 -0.00107 2.02121 A28 2.13425 -0.00143 -0.01508 -0.03555 -0.05077 2.08348 D1 1.38260 -0.00037 0.01889 -0.00699 0.01145 1.39405 D2 -0.76192 -0.00049 0.02721 -0.01138 0.01568 -0.74624 D3 -2.77914 -0.00041 0.02356 -0.00838 0.01487 -2.76427 D4 -2.79841 0.00009 0.00759 -0.00377 0.00360 -2.79481 D5 1.34026 -0.00004 0.01592 -0.00816 0.00782 1.34808 D6 -0.67697 0.00005 0.01227 -0.00516 0.00701 -0.66995 D7 -0.78742 -0.00007 0.01450 -0.00471 0.00976 -0.77766 D8 -2.93193 -0.00020 0.02282 -0.00909 0.01398 -2.91795 D9 1.33402 -0.00011 0.01917 -0.00609 0.01317 1.34720 D10 -0.48303 0.00065 0.01306 0.05637 0.06991 -0.41312 D11 2.65872 0.00062 0.01331 0.04865 0.06265 2.72137 D12 -2.58557 0.00036 0.01852 0.05229 0.07084 -2.51473 D13 0.55619 0.00033 0.01876 0.04457 0.06357 0.61976 D14 1.68726 0.00045 0.01701 0.05480 0.07176 1.75902 D15 -1.45417 0.00042 0.01726 0.04708 0.06450 -1.38967 D16 0.06204 -0.00032 -0.02316 -0.01795 -0.04099 0.02104 D17 -3.09815 -0.00014 -0.02798 -0.01186 -0.03957 -3.13772 D18 2.20512 0.00000 -0.03049 -0.01292 -0.04356 2.16156 D19 -0.95507 0.00018 -0.03531 -0.00683 -0.04214 -0.99721 D20 -2.07173 -0.00011 -0.02910 -0.01700 -0.04608 -2.11781 D21 1.05126 0.00007 -0.03392 -0.01091 -0.04466 1.00660 D22 3.13574 0.00005 -0.00198 -0.01163 -0.01297 3.12277 D23 -0.03424 0.00023 -0.00336 -0.00767 -0.01016 -0.04440 D24 -0.00603 0.00008 -0.00223 -0.00361 -0.00543 -0.01146 D25 3.10718 0.00026 -0.00361 0.00035 -0.00262 3.10456 D26 -0.63590 0.00002 -0.00453 -0.03128 -0.03492 -0.67082 D27 2.47844 0.00019 -0.00582 -0.02743 -0.03215 2.44629 D28 -1.12269 0.00059 0.01262 0.01173 0.02494 -1.09775 D29 3.13259 -0.00033 0.01129 0.00242 0.01394 -3.13666 D30 -0.01270 -0.00021 0.01852 -0.00149 0.01713 0.00443 D31 2.03827 0.00040 0.01764 0.00539 0.02347 2.06174 D32 0.01037 -0.00052 0.01632 -0.00392 0.01247 0.02283 D33 -3.13492 -0.00039 0.02354 -0.00782 0.01565 -3.11927 D34 1.74655 -0.00019 0.00883 0.04316 0.05198 1.79853 D35 -2.50219 0.00036 0.00344 0.03690 0.03997 -2.46222 D36 -0.52313 0.00004 0.00646 0.03753 0.04400 -0.47913 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.143305 0.001800 NO RMS Displacement 0.033795 0.001200 NO Predicted change in Energy=-3.277694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769797 0.051716 0.729360 2 6 0 0.743211 -0.257215 0.743152 3 6 0 -1.606539 -0.892208 -0.118688 4 6 0 -1.171709 -1.612313 -1.130922 5 6 0 1.543887 0.218520 -0.453115 6 6 0 1.105609 0.886212 -1.498321 7 1 0 -1.138062 -0.012996 1.747488 8 1 0 -0.934687 1.076725 0.411808 9 1 0 0.873608 -1.331020 0.838063 10 1 0 1.186665 0.188553 1.629851 11 1 0 -2.642670 -0.959312 0.164516 12 1 0 -1.824977 -2.270874 -1.671384 13 1 0 -0.157379 -1.550879 -1.467160 14 1 0 2.591996 -0.023743 -0.398615 15 1 0 1.770935 1.167418 -2.293016 16 1 0 0.081539 1.183593 -1.619104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544287 0.000000 3 C 1.519972 2.582114 0.000000 4 C 2.528078 3.002560 1.316148 0.000000 5 C 2.603691 1.516067 3.357193 3.344523 0.000000 6 C 3.029207 2.542235 3.524473 3.400557 1.315429 7 H 1.084616 2.146514 2.115443 3.293052 3.476939 8 H 1.085667 2.168992 2.146977 3.109200 2.761872 9 H 2.150478 1.085850 2.694265 2.852955 2.125439 10 H 2.158090 1.087012 3.468058 4.053013 2.113588 11 H 2.202017 3.505988 1.076231 2.065985 4.392723 12 H 3.503056 4.059606 2.087894 1.073574 4.362397 13 H 2.787125 2.714794 2.086214 1.070372 2.655818 14 H 3.546784 2.185440 4.296544 4.150338 1.077123 15 H 4.103032 3.507722 4.514100 4.211475 2.082593 16 H 2.742481 2.844994 3.067540 3.102586 2.104603 6 7 8 9 10 6 C 0.000000 7 H 4.046963 0.000000 8 H 2.801374 1.735769 0.000000 9 H 3.229339 2.571198 3.041194 0.000000 10 H 3.206050 2.336411 2.602424 1.741848 0.000000 11 H 4.496730 2.380160 2.669046 3.599451 4.257770 12 H 4.311088 4.154342 4.042119 3.803027 5.100679 13 H 2.745091 3.696050 3.322504 2.534823 3.797835 14 H 2.060756 4.303395 3.782236 2.488213 2.476833 15 H 1.073907 5.116768 3.826838 4.105003 4.085148 16 H 1.073193 3.775340 2.273486 3.603931 3.573110 11 12 13 14 15 11 H 0.000000 12 H 2.399864 0.000000 13 H 3.031334 1.827836 0.000000 14 H 5.347348 5.116560 3.321595 0.000000 15 H 5.481090 5.013867 3.433595 2.383644 0.000000 16 H 3.898032 3.945995 2.749092 3.041323 1.818922 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 0.623833 1.012103 0.517022 2 6 0 -0.534849 1.050517 -0.503176 3 6 0 1.694457 -0.027525 0.228487 4 6 0 1.534763 -1.124699 -0.480704 5 6 0 -1.613253 -0.003320 -0.345281 6 6 0 -1.692280 -0.939381 0.575534 7 1 0 1.106073 1.983614 0.518699 8 1 0 0.229838 0.867385 1.518270 9 1 0 -0.116302 0.966045 -1.501551 10 1 0 -1.019160 2.022287 -0.451201 11 1 0 2.660639 0.186172 0.651689 12 1 0 2.348521 -1.803234 -0.653758 13 1 0 0.583311 -1.392667 -0.891348 14 1 0 -2.396415 0.062650 -1.081827 15 1 0 -2.507348 -1.638572 0.584096 16 1 0 -0.965178 -1.059847 1.355632 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3001033 2.6595145 2.1498155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0914139682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.686120349 A.U. after 11 cycles Convg = 0.2312D-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 0.000100446 -0.002077195 -0.000700102 2 6 -0.000355189 0.000911579 -0.001891494 3 6 0.000601285 0.001114601 -0.000284645 4 6 -0.001000715 -0.000070527 0.000165961 5 6 0.000379423 0.000479302 0.001487767 6 6 0.000276981 0.002791663 -0.000995517 7 1 0.000519592 -0.000038733 0.000997837 8 1 -0.000356327 0.000547686 0.000113841 9 1 0.000353721 -0.000102712 0.000813070 10 1 -0.000436658 0.000401792 0.000329495 11 1 -0.000222521 0.000659567 0.000194811 12 1 -0.000151470 0.000323737 -0.000170457 13 1 0.000169981 -0.002649168 -0.000420126 14 1 -0.000067866 -0.001026483 -0.000443993 15 1 0.000221810 0.000852834 0.000555403 16 1 -0.000032494 -0.002117944 0.000248150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791663 RMS 0.000927283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001991218 RMS 0.000619176 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.31D-04 DEPred=-3.28D-04 R= 1.62D+00 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D+00 8.1875D-01 Trust test= 1.62D+00 RLast= 2.73D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00229 0.00505 0.01389 0.01548 0.01810 Eigenvalues --- 0.02191 0.02520 0.03131 0.03664 0.04728 Eigenvalues --- 0.04968 0.05522 0.05668 0.06958 0.08483 Eigenvalues --- 0.09298 0.10083 0.10840 0.11581 0.12605 Eigenvalues --- 0.15354 0.16019 0.16092 0.16307 0.18020 Eigenvalues --- 0.18808 0.21019 0.22649 0.26030 0.29173 Eigenvalues --- 0.33456 0.35374 0.35465 0.35582 0.36376 Eigenvalues --- 0.36821 0.37143 0.37209 0.37353 0.44774 Eigenvalues --- 0.59659 0.602671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.41758100D-04. DIIS coeffs: 3.74058 -3.30123 0.56065 Iteration 1 RMS(Cart)= 0.09263355 RMS(Int)= 0.02570810 Iteration 2 RMS(Cart)= 0.02592871 RMS(Int)= 0.00386343 Iteration 3 RMS(Cart)= 0.00054848 RMS(Int)= 0.00385083 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00385083 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00385083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91828 -0.00090 0.00308 -0.01077 -0.00973 2.90855 R2 2.87233 -0.00088 -0.00465 -0.00267 -0.00932 2.86301 R3 2.04963 0.00070 0.00099 0.00074 0.00050 2.05013 R4 2.05161 0.00054 0.00058 0.00140 0.00197 2.05359 R5 2.86495 -0.00086 -0.00472 0.00124 -0.00136 2.86359 R6 2.05196 0.00022 0.00009 0.00167 0.00176 2.05372 R7 2.05416 0.00026 -0.00064 0.00043 -0.00021 2.05395 R8 2.48716 0.00057 -0.00058 0.00017 0.00033 2.48749 R9 3.99761 0.00008 -0.02278 0.00466 -0.01642 3.98118 R10 2.03378 0.00022 0.00166 -0.00062 0.00104 2.03482 R11 2.02876 -0.00002 0.00141 -0.00177 -0.00036 2.02840 R12 2.02271 0.00124 0.00170 -0.00277 0.00017 2.02288 R13 2.48580 0.00054 -0.00140 0.00120 0.00365 2.48946 R14 2.03547 0.00014 0.00357 -0.00260 0.00097 2.03644 R15 5.18747 0.00199 0.30206 0.13384 0.43366 5.62113 R16 2.02939 -0.00005 0.00018 -0.00058 -0.00040 2.02899 R17 2.02804 -0.00058 0.00004 -0.00059 -0.00056 2.02748 A1 2.00435 0.00139 0.01788 -0.00254 0.00576 2.01011 A2 1.88845 -0.00077 0.00329 -0.00543 0.00343 1.89188 A3 1.91802 -0.00040 -0.00604 0.00277 -0.00249 1.91553 A4 1.87525 0.00025 -0.01378 0.00459 -0.00616 1.86908 A5 1.91720 -0.00071 -0.00819 0.00510 -0.00082 1.91638 A6 1.85389 0.00017 0.00593 -0.00493 -0.00014 1.85375 A7 2.03489 -0.00018 0.00658 -0.00678 -0.00713 2.02776 A8 1.89259 0.00039 0.00198 0.00610 0.00860 1.90119 A9 1.90175 -0.00062 0.00189 -0.01290 -0.00755 1.89420 A10 1.89216 0.00014 -0.00362 0.00929 0.00684 1.89900 A11 1.87498 0.00041 -0.00325 0.00581 0.00573 1.88071 A12 1.86006 -0.00014 -0.00480 -0.00114 -0.00680 1.85326 A13 2.19815 0.00061 0.00814 0.00512 0.00428 2.20243 A14 2.00632 -0.00085 -0.00378 -0.00677 -0.00609 2.00024 A15 2.07869 0.00025 -0.00442 0.00180 0.00182 2.08051 A16 2.11972 -0.00007 0.00635 -0.00624 0.00346 2.12318 A17 2.12149 -0.00006 -0.00130 0.01068 0.00198 2.12347 A18 2.04172 0.00013 -0.00483 -0.00504 -0.00594 2.03578 A19 2.22721 -0.00077 0.00198 -0.00396 -0.00308 2.22413 A20 1.98602 0.00030 -0.00192 0.00131 -0.00003 1.98600 A21 2.06983 0.00047 0.00007 0.00260 0.00321 2.07303 A22 1.25943 0.00127 -0.04011 -0.02243 -0.06515 1.19428 A23 2.11120 -0.00002 -0.00087 0.00329 0.00494 2.11614 A24 2.15078 -0.00062 -0.00069 -0.00643 -0.00913 2.14165 A25 2.12459 0.00027 0.04152 0.02470 0.07019 2.19478 A26 1.37786 -0.00185 0.00319 -0.00739 -0.00556 1.37229 A27 2.02121 0.00064 0.00144 0.00313 0.00413 2.02534 A28 2.08348 -0.00188 -0.11509 -0.06770 -0.18543 1.89806 D1 1.39405 -0.00030 0.00126 0.01163 0.00849 1.40254 D2 -0.74624 -0.00067 -0.00043 -0.00078 -0.00242 -0.74866 D3 -2.76427 -0.00038 0.00318 0.00417 0.00506 -2.75922 D4 -2.79481 0.00036 -0.00226 0.01193 0.00684 -2.78797 D5 1.34808 -0.00001 -0.00395 -0.00048 -0.00407 1.34401 D6 -0.66995 0.00028 -0.00034 0.00446 0.00341 -0.66654 D7 -0.77766 -0.00008 0.00361 0.00450 0.00725 -0.77041 D8 -2.91795 -0.00045 0.00192 -0.00791 -0.00366 -2.92162 D9 1.34720 -0.00017 0.00553 -0.00296 0.00382 1.35102 D10 -0.41312 0.00039 0.17077 0.04617 0.21990 -0.19322 D11 2.72137 0.00047 0.15047 0.06965 0.22589 2.94726 D12 -2.51473 0.00030 0.16461 0.05138 0.21634 -2.29840 D13 0.61976 0.00039 0.14431 0.07486 0.22232 0.84208 D14 1.75902 0.00034 0.16955 0.05207 0.22027 1.97929 D15 -1.38967 0.00042 0.14925 0.07555 0.22625 -1.16342 D16 0.02104 -0.00040 -0.07542 -0.02112 -0.09391 -0.07286 D17 -3.13772 -0.00026 -0.06383 -0.02516 -0.08473 3.06074 D18 2.16156 0.00010 -0.07076 -0.01038 -0.08208 2.07948 D19 -0.99721 0.00024 -0.05917 -0.01442 -0.07289 -1.07010 D20 -2.11781 0.00021 -0.07988 -0.00409 -0.08362 -2.20143 D21 1.00660 0.00035 -0.06830 -0.00813 -0.07443 0.93217 D22 3.12277 0.00037 -0.03238 0.03905 0.01415 3.13693 D23 -0.04440 0.00029 -0.02248 0.01068 -0.00347 -0.04787 D24 -0.01146 0.00029 -0.01132 0.01471 0.00795 -0.00350 D25 3.10456 0.00020 -0.00142 -0.01365 -0.00968 3.09489 D26 -0.67082 0.00008 -0.08849 -0.03702 -0.11386 -0.78468 D27 2.44629 -0.00001 -0.07883 -0.06420 -0.13052 2.31577 D28 -1.09775 0.00024 0.04824 0.00228 0.05766 -1.04009 D29 -3.13666 -0.00072 0.02020 -0.01495 0.00794 -3.12872 D30 0.00443 -0.00074 0.01741 -0.02361 -0.00417 0.00026 D31 2.06174 0.00010 0.03620 0.00650 0.04810 2.10984 D32 0.02283 -0.00087 0.00815 -0.01072 -0.00162 0.02122 D33 -3.11927 -0.00088 0.00536 -0.01939 -0.01372 -3.13299 D34 1.79853 -0.00020 0.12838 0.05303 0.18211 1.98064 D35 -2.46222 0.00044 0.10404 0.04356 0.14488 -2.31734 D36 -0.47913 0.00012 0.11028 0.04431 0.15177 -0.32736 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.451885 0.001800 NO RMS Displacement 0.103242 0.001200 NO Predicted change in Energy=-6.852228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750550 0.042070 0.728792 2 6 0 0.754277 -0.280813 0.715167 3 6 0 -1.606538 -0.838263 -0.158704 4 6 0 -1.169667 -1.686025 -1.065976 5 6 0 1.544866 0.266079 -0.456223 6 6 0 1.079555 0.920339 -1.500672 7 1 0 -1.116830 -0.075700 1.743160 8 1 0 -0.904478 1.086217 0.469944 9 1 0 0.883837 -1.359205 0.752320 10 1 0 1.199540 0.109383 1.626673 11 1 0 -2.667095 -0.734502 -0.004066 12 1 0 -1.844159 -2.279164 -1.653683 13 1 0 -0.126345 -1.790007 -1.281744 14 1 0 2.605024 0.085464 -0.387361 15 1 0 1.732624 1.254947 -2.284484 16 1 0 0.037570 1.141357 -1.629231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539138 0.000000 3 C 1.515041 2.578342 0.000000 4 C 2.526493 2.974668 1.316320 0.000000 5 C 2.592948 1.515347 3.352527 3.398706 0.000000 6 C 3.015154 2.541361 3.479748 3.470027 1.317363 7 H 1.084883 2.144734 2.106752 3.238392 3.469686 8 H 1.086711 2.163417 2.142828 3.180362 2.744029 9 H 2.152985 1.086782 2.702464 2.762225 2.130512 10 H 2.147923 1.086901 3.458276 4.010858 2.117134 11 H 2.193921 3.525467 1.076782 2.067689 4.352726 12 H 3.501471 4.044345 2.089886 1.073384 4.404278 13 H 2.790769 2.653453 2.087584 1.070462 2.775233 14 H 3.536603 2.185175 4.317731 4.224568 1.077635 15 H 4.088650 3.509078 4.477775 4.307827 2.087020 16 H 2.718426 2.834156 2.963854 3.125502 2.100953 6 7 8 9 10 6 C 0.000000 7 H 4.042109 0.000000 8 H 2.801290 1.736728 0.000000 9 H 3.211012 2.575231 3.042679 0.000000 10 H 3.233007 2.326670 2.592126 1.738077 0.000000 11 H 4.360701 2.426961 2.578086 3.683950 4.280457 12 H 4.336857 4.113733 4.088836 3.751950 5.072474 13 H 2.974575 3.615239 3.456380 2.311595 3.718136 14 H 2.064833 4.291537 3.748744 2.519608 2.456072 15 H 1.073696 5.109982 3.817021 4.095901 4.110187 16 H 1.072898 3.766548 2.301527 3.555385 3.607777 11 12 13 14 15 11 H 0.000000 12 H 2.405086 0.000000 13 H 3.033473 1.824417 0.000000 14 H 5.349252 5.195215 3.431863 0.000000 15 H 5.340013 5.067665 3.705806 2.393292 0.000000 16 H 3.670860 3.904032 2.956435 3.041212 1.820843 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 0.593346 1.012193 0.519624 2 6 0 -0.538818 1.020043 -0.523011 3 6 0 1.661523 -0.040153 0.303022 4 6 0 1.601369 -1.045824 -0.544153 5 6 0 -1.630041 -0.014054 -0.332869 6 6 0 -1.681703 -0.965698 0.576609 7 1 0 1.087497 1.977706 0.495743 8 1 0 0.173551 0.910797 1.516835 9 1 0 -0.107460 0.896213 -1.512804 10 1 0 -1.007002 2.000922 -0.517137 11 1 0 2.538515 0.078317 0.916465 12 1 0 2.406203 -1.749359 -0.641268 13 1 0 0.731990 -1.225469 -1.142315 14 1 0 -2.441680 0.076146 -1.036008 15 1 0 -2.502726 -1.656615 0.613738 16 1 0 -0.912944 -1.107707 1.311423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3337724 2.6168024 2.1682604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1379948913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687199643 A.U. after 13 cycles Convg = 0.2218D-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 -0.000699769 -0.001704125 -0.000139793 2 6 0.000410044 0.001525964 -0.000098464 3 6 -0.000660155 0.000872769 -0.002388766 4 6 -0.001081994 0.001720550 -0.000414224 5 6 0.000902485 0.000461317 -0.000877260 6 6 -0.000161558 -0.000066850 0.001534636 7 1 0.000339116 0.000205456 0.001707092 8 1 -0.000366638 -0.000372866 0.000033111 9 1 0.000486093 0.000432737 0.000626065 10 1 0.000227262 0.000673442 -0.000182910 11 1 0.000002541 -0.000160454 0.000345528 12 1 -0.000211326 -0.000186374 0.000524456 13 1 0.000532484 -0.002148402 -0.000484240 14 1 -0.000329281 -0.000709492 -0.000783045 15 1 0.000361508 0.000809939 0.000815438 16 1 0.000249188 -0.001353613 -0.000217624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388766 RMS 0.000869149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001961808 RMS 0.000650907 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.08D-03 DEPred=-6.85D-04 R= 1.58D+00 SS= 1.41D+00 RLast= 8.26D-01 DXNew= 5.0454D+00 2.4782D+00 Trust test= 1.58D+00 RLast= 8.26D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00175 0.00576 0.01305 0.01609 0.02039 Eigenvalues --- 0.02202 0.02540 0.03109 0.03700 0.04329 Eigenvalues --- 0.04954 0.05451 0.05629 0.06808 0.08432 Eigenvalues --- 0.09177 0.10057 0.10748 0.11663 0.12453 Eigenvalues --- 0.15192 0.16005 0.16074 0.16336 0.18080 Eigenvalues --- 0.18879 0.21231 0.22753 0.26055 0.29030 Eigenvalues --- 0.33392 0.35411 0.35468 0.35615 0.36166 Eigenvalues --- 0.36818 0.37124 0.37217 0.37335 0.44764 Eigenvalues --- 0.59765 0.599511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.21731208D-04. DIIS coeffs: 0.92001 2.17883 -3.03799 0.93915 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.685589749956 Crem= 0.210D-02 En-DIIS coeffs: 0.72952 0.00257 0.00210 0.26582 Iteration 1 RMS(Cart)= 0.06002545 RMS(Int)= 0.00343649 Iteration 2 RMS(Cart)= 0.00314238 RMS(Int)= 0.00115170 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00115169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90855 0.00105 0.00278 0.00053 0.00370 2.91225 R2 2.86301 0.00011 0.00400 -0.00650 -0.00192 2.86109 R3 2.05013 0.00072 0.00203 0.00211 0.00452 2.05465 R4 2.05359 -0.00031 0.00058 -0.00047 0.00011 2.05370 R5 2.86359 -0.00049 -0.00061 0.00030 -0.00085 2.86274 R6 2.05372 -0.00035 -0.00081 0.00045 -0.00036 2.05336 R7 2.05395 0.00018 0.00141 -0.00059 0.00082 2.05477 R8 2.48749 -0.00010 0.00054 -0.00170 -0.00136 2.48613 R9 3.98118 0.00102 0.01942 -0.01778 0.00112 3.98230 R10 2.03482 0.00003 -0.00007 0.00088 0.00081 2.03563 R11 2.02840 -0.00005 -0.00030 -0.00045 -0.00074 2.02766 R12 2.02288 0.00149 0.00135 0.00063 0.00165 2.02453 R13 2.48946 -0.00186 -0.00034 -0.00155 -0.00277 2.48669 R14 2.03644 -0.00026 -0.00033 -0.00029 -0.00062 2.03582 R15 5.62113 0.00097 -0.19788 0.41474 0.21744 5.83857 R16 2.02899 -0.00012 -0.00007 -0.00062 -0.00068 2.02831 R17 2.02748 -0.00049 0.00025 -0.00166 -0.00141 2.02607 A1 2.01011 0.00161 0.00090 0.02679 0.03008 2.04019 A2 1.89188 -0.00065 -0.00382 -0.00311 -0.00822 1.88367 A3 1.91553 -0.00019 -0.00160 -0.00312 -0.00497 1.91056 A4 1.86908 0.00028 0.01035 -0.00969 -0.00035 1.86873 A5 1.91638 -0.00133 -0.00261 -0.01210 -0.01506 1.90132 A6 1.85375 0.00021 -0.00344 -0.00079 -0.00400 1.84975 A7 2.02776 0.00017 0.00291 0.01052 0.01534 2.04310 A8 1.90119 0.00013 -0.00068 0.00633 0.00524 1.90643 A9 1.89420 0.00017 -0.00209 -0.00652 -0.00934 1.88486 A10 1.89900 -0.00035 0.00214 -0.00204 -0.00015 1.89885 A11 1.88071 -0.00009 -0.00296 -0.00242 -0.00646 1.87426 A12 1.85326 -0.00006 0.00044 -0.00763 -0.00694 1.84631 A13 2.20243 0.00031 -0.00231 0.01420 0.01378 2.21621 A14 2.00024 -0.00030 0.00117 -0.01162 -0.01148 1.98876 A15 2.08051 -0.00002 0.00114 -0.00259 -0.00244 2.07807 A16 2.12318 -0.00046 -0.00108 -0.00196 -0.00390 2.11929 A17 2.12347 0.00022 -0.00355 0.00810 0.00603 2.12950 A18 2.03578 0.00027 0.00477 -0.00531 -0.00146 2.03432 A19 2.22413 -0.00088 -0.00335 0.00365 0.00096 2.22509 A20 1.98600 0.00075 0.00270 -0.00219 0.00007 1.98607 A21 2.07303 0.00013 0.00065 -0.00160 -0.00134 2.07170 A22 1.19428 0.00196 0.02885 -0.03614 -0.00560 1.18868 A23 2.11614 -0.00057 -0.00032 -0.00061 -0.00242 2.11372 A24 2.14165 0.00018 -0.00097 -0.00266 -0.00296 2.13868 A25 2.19478 0.00020 -0.02738 0.06911 0.04059 2.23537 A26 1.37229 -0.00168 -0.00914 -0.01357 -0.02270 1.34959 A27 2.02534 0.00039 0.00124 0.00338 0.00545 2.03078 A28 1.89806 -0.00106 0.07515 -0.18025 -0.10487 1.79319 D1 1.40254 -0.00110 -0.01965 -0.07731 -0.09537 1.30717 D2 -0.74866 -0.00087 -0.02412 -0.08744 -0.11104 -0.85971 D3 -2.75922 -0.00096 -0.02317 -0.07829 -0.10060 -2.85982 D4 -2.78797 -0.00016 -0.00856 -0.07452 -0.08204 -2.87001 D5 1.34401 0.00007 -0.01303 -0.08465 -0.09771 1.24630 D6 -0.66654 -0.00002 -0.01208 -0.07549 -0.08727 -0.75382 D7 -0.77041 -0.00038 -0.01554 -0.07888 -0.09393 -0.86435 D8 -2.92162 -0.00015 -0.02001 -0.08901 -0.10961 -3.03123 D9 1.35102 -0.00024 -0.01906 -0.07985 -0.09917 1.25185 D10 -0.19322 0.00035 -0.08809 0.23879 0.15032 -0.04290 D11 2.94726 0.00027 -0.08794 0.22219 0.13280 3.08006 D12 -2.29840 -0.00005 -0.09149 0.23279 0.14162 -2.15678 D13 0.84208 -0.00013 -0.09135 0.21619 0.12410 0.96618 D14 1.97929 0.00023 -0.09167 0.24507 0.15400 2.13329 D15 -1.16342 0.00015 -0.09152 0.22847 0.13649 -1.02693 D16 -0.07286 0.00040 0.05389 -0.03323 0.02035 -0.05252 D17 3.06074 0.00039 0.05467 -0.05373 -0.00006 3.06068 D18 2.07948 0.00042 0.05692 -0.01877 0.03872 2.11820 D19 -1.07010 0.00041 0.05770 -0.03926 0.01831 -1.05179 D20 -2.20143 0.00012 0.05696 -0.03002 0.02718 -2.17425 D21 0.93217 0.00012 0.05775 -0.05051 0.00677 0.93894 D22 3.13693 -0.00002 0.00114 -0.02095 -0.02232 3.11460 D23 -0.04787 0.00075 0.00620 0.00260 0.00643 -0.04144 D24 -0.00350 0.00007 0.00099 -0.00366 -0.00400 -0.00751 D25 3.09489 0.00084 0.00605 0.01989 0.02475 3.11963 D26 -0.78468 0.00023 0.04358 -0.09832 -0.05890 -0.84358 D27 2.31577 0.00094 0.04832 -0.07584 -0.03154 2.28422 D28 -1.04009 0.00030 -0.03182 0.03869 0.00444 -1.03565 D29 -3.12872 -0.00092 -0.01442 -0.02547 -0.04081 3.11366 D30 0.00026 -0.00037 -0.01746 -0.01408 -0.03185 -0.03159 D31 2.10984 0.00031 -0.03264 0.06008 0.02572 2.13556 D32 0.02122 -0.00091 -0.01524 -0.00408 -0.01953 0.00168 D33 -3.13299 -0.00036 -0.01828 0.00731 -0.01057 3.13963 D34 1.98064 -0.00030 -0.06986 0.13677 0.06639 2.04703 D35 -2.31734 0.00017 -0.05250 0.10591 0.05531 -2.26203 D36 -0.32736 -0.00049 -0.05772 0.10757 0.04966 -0.27769 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.225612 0.001800 NO RMS Displacement 0.060552 0.001200 NO Predicted change in Energy=-4.325592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744324 0.010939 0.743678 2 6 0 0.772092 -0.262615 0.718630 3 6 0 -1.603507 -0.807503 -0.196657 4 6 0 -1.191208 -1.700820 -1.070042 5 6 0 1.550176 0.276291 -0.464195 6 6 0 1.074087 0.911747 -1.513541 7 1 0 -1.102450 -0.181316 1.752118 8 1 0 -0.925070 1.066377 0.558072 9 1 0 0.943934 -1.332993 0.792389 10 1 0 1.206223 0.169282 1.617127 11 1 0 -2.659834 -0.620985 -0.097823 12 1 0 -1.883990 -2.249750 -1.678348 13 1 0 -0.151306 -1.909395 -1.221241 14 1 0 2.614158 0.124491 -0.390096 15 1 0 1.726033 1.273519 -2.285638 16 1 0 0.026616 1.094910 -1.650522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541095 0.000000 3 C 1.514026 2.603483 0.000000 4 C 2.533654 3.020319 1.315601 0.000000 5 C 2.606549 1.514896 3.345430 3.433833 0.000000 6 C 3.035311 2.540259 3.443764 3.486224 1.315900 7 H 1.087276 2.142105 2.107343 3.206456 3.486815 8 H 1.086769 2.161564 2.131037 3.221640 2.792152 9 H 2.158411 1.086590 2.782769 2.857057 2.129866 10 H 2.143039 1.087336 3.484035 4.057811 2.112263 11 H 2.185551 3.545862 1.077211 2.065941 4.320129 12 H 3.503679 4.092552 2.086661 1.072990 4.432668 13 H 2.810741 2.706963 2.091131 1.071337 2.871478 14 H 3.546511 2.184567 4.323740 4.274915 1.077307 15 H 4.107740 3.506471 4.447508 4.339892 2.083997 16 H 2.738893 2.830458 2.896584 3.104216 2.097318 6 7 8 9 10 6 C 0.000000 7 H 4.073897 0.000000 8 H 2.883075 1.736072 0.000000 9 H 3.220731 2.536755 3.050419 0.000000 10 H 3.220216 2.339041 2.543381 1.733729 0.000000 11 H 4.277346 2.457852 2.507348 3.779758 4.302553 12 H 4.332718 4.081339 4.113125 3.865506 5.124576 13 H 3.089639 3.568165 3.552448 2.363577 3.770957 14 H 2.062454 4.300672 3.783161 2.512406 2.452189 15 H 1.073334 5.140072 3.893320 4.108507 4.089145 16 H 1.072151 3.805457 2.405080 3.564267 3.595245 11 12 13 14 15 11 H 0.000000 12 H 2.398514 0.000000 13 H 3.035586 1.824002 0.000000 14 H 5.334431 5.246899 3.532037 0.000000 15 H 5.254665 5.080797 3.845554 2.387908 0.000000 16 H 3.545727 3.852005 3.040031 3.037394 1.822990 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 0.592553 1.028432 0.501791 2 6 0 -0.578745 1.031055 -0.499721 3 6 0 1.642292 -0.048186 0.325114 4 6 0 1.642042 -1.014885 -0.567243 5 6 0 -1.639948 -0.035314 -0.321909 6 6 0 -1.656037 -1.009523 0.562539 7 1 0 1.101396 1.986148 0.424151 8 1 0 0.202665 0.977999 1.514960 9 1 0 -0.185367 0.968373 -1.510663 10 1 0 -1.074319 1.996691 -0.434492 11 1 0 2.468683 0.030031 1.011659 12 1 0 2.448714 -1.719732 -0.628707 13 1 0 0.835342 -1.148590 -1.259428 14 1 0 -2.472265 0.062658 -0.998844 15 1 0 -2.477698 -1.698191 0.614069 16 1 0 -0.860098 -1.164872 1.263865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2777044 2.6080537 2.1490579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6172956121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687612578 A.U. after 11 cycles Convg = 0.4121D-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 0.000136441 0.001471173 -0.000402170 2 6 -0.000518648 -0.001679771 -0.000398711 3 6 0.000077246 -0.000364014 -0.000529490 4 6 0.000482250 0.000204415 0.000889226 5 6 0.000132909 0.001324540 0.000460446 6 6 -0.000725319 0.000791196 0.001100423 7 1 0.000372162 0.000159633 0.000490440 8 1 0.000490232 0.000210435 -0.000022109 9 1 -0.000248762 -0.000421411 0.000069236 10 1 -0.000194017 0.000558246 -0.000037636 11 1 0.000045640 -0.000172347 0.000045285 12 1 -0.000189895 0.000054531 -0.000329160 13 1 0.000279836 -0.000821055 -0.000623576 14 1 -0.000103172 -0.000695231 -0.000196237 15 1 -0.000021338 -0.000123656 -0.000299168 16 1 -0.000015563 -0.000496684 -0.000216799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679771 RMS 0.000558347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001527302 RMS 0.000396328 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -4.13D-04 DEPred=-4.33D-04 R= 9.55D-01 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D+00 1.6134D+00 Trust test= 9.55D-01 RLast= 5.38D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00175 0.00646 0.01175 0.01633 0.02133 Eigenvalues --- 0.02234 0.02608 0.03038 0.03649 0.04074 Eigenvalues --- 0.05218 0.05380 0.05591 0.06679 0.08466 Eigenvalues --- 0.09052 0.10210 0.11159 0.11748 0.12598 Eigenvalues --- 0.15382 0.16022 0.16057 0.16318 0.17511 Eigenvalues --- 0.19194 0.21440 0.22942 0.26313 0.28953 Eigenvalues --- 0.33370 0.35411 0.35482 0.35665 0.36098 Eigenvalues --- 0.36832 0.37107 0.37198 0.37332 0.44749 Eigenvalues --- 0.59648 0.599581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.28962060D-05. DIIS coeffs: 0.73381 0.50959 -0.11451 -0.40295 0.27406 Iteration 1 RMS(Cart)= 0.01820428 RMS(Int)= 0.00116334 Iteration 2 RMS(Cart)= 0.00019162 RMS(Int)= 0.00115577 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00115577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91225 -0.00109 -0.00286 -0.00126 -0.00466 2.90759 R2 2.86109 0.00013 -0.00118 0.00262 0.00070 2.86179 R3 2.05465 0.00002 0.00072 0.00039 0.00070 2.05536 R4 2.05370 0.00013 0.00138 -0.00107 0.00031 2.05400 R5 2.86274 -0.00030 -0.00144 -0.00034 -0.00108 2.86166 R6 2.05336 0.00038 0.00028 0.00038 0.00066 2.05401 R7 2.05477 0.00011 0.00070 -0.00033 0.00036 2.05513 R8 2.48613 0.00012 0.00085 -0.00033 0.00072 2.48684 R9 3.98230 0.00039 0.00449 0.00449 0.00952 3.99182 R10 2.03563 -0.00007 0.00040 -0.00068 -0.00028 2.03535 R11 2.02766 0.00028 -0.00002 0.00063 0.00061 2.02827 R12 2.02453 0.00003 0.00089 0.00043 0.00178 2.02632 R13 2.48669 -0.00004 0.00195 -0.00249 0.00062 2.48731 R14 2.03582 -0.00002 0.00078 -0.00106 -0.00028 2.03554 R15 5.83857 -0.00007 0.02244 0.03395 0.05572 5.89429 R16 2.02831 0.00016 -0.00003 0.00008 0.00005 2.02836 R17 2.02607 -0.00004 0.00032 -0.00083 -0.00051 2.02556 A1 2.04019 -0.00063 -0.00252 -0.00276 -0.00865 2.03154 A2 1.88367 -0.00009 0.00119 -0.00213 0.00056 1.88423 A3 1.91056 -0.00016 -0.00178 -0.00037 -0.00148 1.90909 A4 1.86873 0.00018 0.00361 0.00136 0.00596 1.87469 A5 1.90132 0.00072 0.00062 0.00268 0.00416 1.90548 A6 1.84975 0.00003 -0.00093 0.00160 0.00029 1.85004 A7 2.04310 -0.00091 -0.00425 -0.00672 -0.01218 2.03092 A8 1.90643 0.00018 0.00221 0.00294 0.00499 1.91142 A9 1.88486 -0.00008 -0.00232 0.00011 -0.00142 1.88344 A10 1.89885 0.00079 0.00434 0.00458 0.00898 1.90783 A11 1.87426 -0.00003 0.00163 -0.00475 -0.00252 1.87174 A12 1.84631 0.00012 -0.00148 0.00480 0.00321 1.84952 A13 2.21621 0.00032 -0.00252 0.00322 -0.00192 2.21429 A14 1.98876 -0.00008 0.00075 0.00003 0.00214 1.99089 A15 2.07807 -0.00024 0.00181 -0.00341 -0.00029 2.07778 A16 2.11929 -0.00032 0.00255 -0.00547 -0.00191 2.11738 A17 2.12950 0.00057 -0.00361 0.00981 0.00425 2.13374 A18 2.03432 -0.00026 0.00080 -0.00425 -0.00237 2.03195 A19 2.22509 -0.00053 -0.00399 -0.00311 -0.00658 2.21850 A20 1.98607 0.00009 0.00182 0.00198 0.00363 1.98970 A21 2.07170 0.00044 0.00232 0.00101 0.00310 2.07480 A22 1.18868 0.00001 -0.01061 -0.00175 -0.01265 1.17602 A23 2.11372 -0.00007 0.00252 -0.00139 0.00157 2.11529 A24 2.13868 0.00007 -0.00417 0.00245 -0.00237 2.13631 A25 2.23537 -0.00052 0.00489 0.00093 0.00697 2.24234 A26 1.34959 0.00008 -0.00314 0.00208 -0.00160 1.34799 A27 2.03078 -0.00001 0.00155 -0.00107 0.00072 2.03150 A28 1.79319 -0.00153 -0.01201 -0.01573 -0.02909 1.76409 D1 1.30717 0.00081 0.01420 0.00690 0.01982 1.32699 D2 -0.85971 0.00027 0.00978 0.00331 0.01276 -0.84695 D3 -2.85982 0.00008 0.01156 -0.00392 0.00715 -2.85267 D4 -2.87001 0.00055 0.01805 0.00515 0.02220 -2.84781 D5 1.24630 0.00002 0.01362 0.00156 0.01515 1.26144 D6 -0.75382 -0.00018 0.01540 -0.00567 0.00953 -0.74428 D7 -0.86435 0.00045 0.01672 0.00569 0.02208 -0.84227 D8 -3.03123 -0.00008 0.01230 0.00211 0.01502 -3.01621 D9 1.25185 -0.00028 0.01408 -0.00512 0.00941 1.26126 D10 -0.04290 -0.00016 0.01234 -0.00200 0.01070 -0.03220 D11 3.08006 -0.00018 0.01734 -0.01198 0.00667 3.08672 D12 -2.15678 0.00023 0.00966 0.00155 0.01112 -2.14566 D13 0.96618 0.00021 0.01465 -0.00842 0.00708 0.97327 D14 2.13329 -0.00025 0.00861 -0.00233 0.00561 2.13890 D15 -1.02693 -0.00027 0.01360 -0.01231 0.00158 -1.02536 D16 -0.05252 -0.00044 -0.01550 0.00480 -0.00978 -0.06229 D17 3.06068 -0.00035 -0.00390 -0.00050 -0.00298 3.05770 D18 2.11820 -0.00022 -0.01213 0.00758 -0.00472 2.11348 D19 -1.05179 -0.00012 -0.00052 0.00227 0.00208 -1.04971 D20 -2.17425 0.00030 -0.01084 0.01300 0.00219 -2.17206 D21 0.93894 0.00040 0.00077 0.00770 0.00899 0.94794 D22 3.11460 0.00029 0.00926 -0.00748 0.00408 3.11869 D23 -0.04144 -0.00027 -0.00125 0.00067 0.00146 -0.03998 D24 -0.00751 0.00030 0.00404 0.00291 0.00827 0.00077 D25 3.11963 -0.00025 -0.00646 0.01107 0.00565 3.12529 D26 -0.84358 0.00068 -0.01301 0.00876 -0.00017 -0.84376 D27 2.28422 0.00015 -0.02298 0.01652 -0.00267 2.28155 D28 -1.03565 -0.00057 0.00623 -0.00760 0.00080 -1.03485 D29 3.11366 0.00003 0.00579 -0.00801 -0.00145 3.11221 D30 -0.03159 -0.00051 -0.00476 -0.00846 -0.01238 -0.04397 D31 2.13556 -0.00066 -0.00586 -0.00207 -0.00629 2.12927 D32 0.00168 -0.00006 -0.00631 -0.00248 -0.00854 -0.00686 D33 3.13963 -0.00060 -0.01686 -0.00293 -0.01948 3.12015 D34 2.04703 0.00030 0.02647 -0.00099 0.02615 2.07318 D35 -2.26203 0.00027 0.02301 -0.00405 0.01872 -2.24330 D36 -0.27769 0.00027 0.02436 -0.00374 0.01912 -0.25857 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.054706 0.001800 NO RMS Displacement 0.018278 0.001200 NO Predicted change in Energy=-9.188189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738752 0.018639 0.736502 2 6 0 0.771492 -0.274789 0.715329 3 6 0 -1.597065 -0.800446 -0.204664 4 6 0 -1.183330 -1.710653 -1.060321 5 6 0 1.547149 0.276370 -0.462702 6 6 0 1.061037 0.922190 -1.501484 7 1 0 -1.101016 -0.160314 1.746314 8 1 0 -0.903701 1.075209 0.541889 9 1 0 0.933976 -1.347411 0.782522 10 1 0 1.207615 0.150907 1.616050 11 1 0 -2.652496 -0.602553 -0.121199 12 1 0 -1.875584 -2.255550 -1.673408 13 1 0 -0.144302 -1.938345 -1.195831 14 1 0 2.610958 0.119870 -0.398690 15 1 0 1.704806 1.296545 -2.274482 16 1 0 0.010844 1.092509 -1.631916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538630 0.000000 3 C 1.514397 2.594757 0.000000 4 C 2.533116 3.005989 1.315979 0.000000 5 C 2.594197 1.514324 3.333496 3.429421 0.000000 6 C 3.010685 2.535914 3.422678 3.487646 1.316229 7 H 1.087649 2.140636 2.112380 3.207418 3.476093 8 H 1.086933 2.158437 2.134521 3.225880 2.766589 9 H 2.160146 1.086938 2.771259 2.830372 2.136171 10 H 2.139964 1.087529 3.476536 4.042894 2.110032 11 H 2.187224 3.539901 1.077062 2.065983 4.304201 12 H 3.503140 4.078785 2.086170 1.073314 4.426232 13 H 2.813729 2.694184 2.094694 1.072281 2.881570 14 H 3.538285 2.186419 4.311853 4.264410 1.077162 15 H 4.082896 3.504160 4.425366 4.342667 2.085224 16 H 2.706380 2.820930 2.864558 3.100079 2.096038 6 7 8 9 10 6 C 0.000000 7 H 4.049010 0.000000 8 H 2.838835 1.736689 0.000000 9 H 3.222409 2.545445 3.050254 0.000000 10 H 3.214869 2.333154 2.542797 1.736262 0.000000 11 H 4.245039 2.467847 2.512539 3.772838 4.299557 12 H 4.330281 4.084663 4.116558 3.840565 5.110547 13 H 3.119123 3.568321 3.560599 2.329328 3.754908 14 H 2.064492 4.296312 3.761673 2.521992 2.455506 15 H 1.073362 5.114868 3.845158 4.114603 4.086065 16 H 1.071879 3.770708 2.358415 3.554559 3.587222 11 12 13 14 15 11 H 0.000000 12 H 2.396944 0.000000 13 H 3.038126 1.823742 0.000000 14 H 5.320041 5.234175 3.530317 0.000000 15 H 5.218168 5.079159 3.879072 2.392545 0.000000 16 H 3.499840 3.843153 3.065993 3.037673 1.823191 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 -0.575760 1.023546 -0.512000 2 6 0 0.574976 1.024059 0.509366 3 6 0 -1.631477 -0.047903 -0.336342 4 6 0 -1.649661 -0.996477 0.575621 5 6 0 1.635024 -0.042147 0.328589 6 6 0 1.645855 -1.007647 -0.565923 7 1 0 -1.076929 1.987045 -0.453020 8 1 0 -0.166207 0.959898 -1.516808 9 1 0 0.167863 0.959283 1.515098 10 1 0 1.074293 1.988375 0.450223 11 1 0 -2.446085 0.018865 -1.037782 12 1 0 -2.457354 -1.701103 0.631626 13 1 0 -0.858971 -1.119287 1.289423 14 1 0 2.463035 0.042871 1.012290 15 1 0 2.463533 -1.700356 -0.626438 16 1 0 0.843074 -1.156176 -1.260478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2906846 2.6146116 2.1699416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9470070530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687690775 A.U. after 13 cycles Convg = 0.1997D-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 -0.000453637 0.000360419 0.000206954 2 6 0.000362154 0.000044373 0.000283645 3 6 -0.000011669 -0.000516809 0.000060867 4 6 0.000277014 0.000259015 0.000424011 5 6 0.000325496 0.000257940 -0.000586416 6 6 0.000000293 -0.000070554 0.000885480 7 1 -0.000162593 -0.000116004 -0.000058219 8 1 0.000156751 -0.000219804 -0.000028042 9 1 -0.000109605 0.000230432 -0.000145297 10 1 0.000036327 0.000027491 0.000060879 11 1 -0.000017528 0.000033151 -0.000204664 12 1 -0.000063555 -0.000065936 -0.000039308 13 1 -0.000414390 -0.000281868 -0.000418154 14 1 0.000005110 -0.000005914 -0.000011989 15 1 -0.000000969 -0.000205518 -0.000249305 16 1 0.000070799 0.000269588 -0.000180442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885480 RMS 0.000265954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000506931 RMS 0.000154252 Search for a local minimum. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -7.82D-05 DEPred=-9.19D-05 R= 8.51D-01 SS= 1.41D+00 RLast= 9.89D-02 DXNew= 5.0454D+00 2.9660D-01 Trust test= 8.51D-01 RLast= 9.89D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00190 0.00658 0.01189 0.01678 0.02168 Eigenvalues --- 0.02255 0.02557 0.03028 0.03690 0.04074 Eigenvalues --- 0.05317 0.05453 0.05596 0.06983 0.08503 Eigenvalues --- 0.08936 0.10061 0.11082 0.11851 0.12516 Eigenvalues --- 0.15299 0.15997 0.16052 0.16276 0.17375 Eigenvalues --- 0.19148 0.21602 0.22923 0.26919 0.29175 Eigenvalues --- 0.33371 0.35407 0.35471 0.35844 0.36163 Eigenvalues --- 0.36821 0.37106 0.37199 0.37358 0.44754 Eigenvalues --- 0.59455 0.599471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.05593316D-06. DIIS coeffs: 0.94718 0.04676 -0.03370 0.13497 -0.09522 Iteration 1 RMS(Cart)= 0.00332116 RMS(Int)= 0.00004592 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00004485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90759 0.00051 0.00069 0.00099 0.00169 2.90928 R2 2.86179 0.00022 0.00012 0.00083 0.00093 2.86272 R3 2.05536 0.00000 -0.00019 0.00028 0.00008 2.05544 R4 2.05400 -0.00023 -0.00015 -0.00050 -0.00065 2.05336 R5 2.86166 0.00030 0.00004 0.00079 0.00085 2.86251 R6 2.05401 -0.00025 -0.00008 -0.00053 -0.00061 2.05340 R7 2.05513 0.00008 -0.00012 0.00030 0.00018 2.05531 R8 2.48684 -0.00022 -0.00010 -0.00028 -0.00040 2.48644 R9 3.99182 0.00003 -0.00142 0.00063 -0.00078 3.99104 R10 2.03535 0.00001 0.00000 0.00002 0.00002 2.03537 R11 2.02827 0.00010 0.00005 0.00022 0.00027 2.02854 R12 2.02632 -0.00024 -0.00015 -0.00046 -0.00062 2.02569 R13 2.48731 -0.00042 -0.00024 -0.00047 -0.00069 2.48662 R14 2.03554 0.00001 0.00009 -0.00006 0.00003 2.03557 R15 5.89429 0.00033 -0.00790 0.00898 0.00107 5.89536 R16 2.02836 0.00011 0.00003 0.00030 0.00033 2.02869 R17 2.02556 0.00000 0.00005 0.00002 0.00007 2.02563 A1 2.03154 -0.00007 0.00041 0.00004 0.00038 2.03192 A2 1.88423 0.00018 0.00015 0.00049 0.00070 1.88493 A3 1.90909 -0.00008 0.00017 -0.00111 -0.00094 1.90815 A4 1.87469 -0.00012 -0.00099 -0.00021 -0.00117 1.87352 A5 1.90548 0.00006 -0.00016 0.00031 0.00016 1.90564 A6 1.85004 0.00004 0.00040 0.00057 0.00095 1.85099 A7 2.03092 0.00016 0.00096 -0.00016 0.00072 2.03164 A8 1.91142 -0.00018 -0.00068 -0.00098 -0.00163 1.90979 A9 1.88344 0.00006 0.00074 -0.00002 0.00074 1.88418 A10 1.90783 -0.00012 -0.00109 -0.00019 -0.00127 1.90657 A11 1.87174 0.00001 -0.00006 0.00062 0.00061 1.87235 A12 1.84952 0.00006 0.00009 0.00089 0.00096 1.85048 A13 2.21429 0.00015 0.00015 0.00191 0.00194 2.21624 A14 1.99089 0.00005 0.00012 -0.00042 -0.00026 1.99064 A15 2.07778 -0.00020 -0.00027 -0.00137 -0.00160 2.07619 A16 2.11738 -0.00010 0.00018 -0.00171 -0.00148 2.11589 A17 2.13374 0.00020 -0.00019 0.00321 0.00289 2.13664 A18 2.03195 -0.00010 0.00004 -0.00155 -0.00145 2.03049 A19 2.21850 -0.00019 0.00078 -0.00118 -0.00049 2.21801 A20 1.98970 0.00011 -0.00041 0.00049 0.00012 1.98981 A21 2.07480 0.00008 -0.00037 0.00070 0.00037 2.07516 A22 1.17602 0.00026 0.00145 0.00077 0.00216 1.17818 A23 2.11529 -0.00005 -0.00035 -0.00001 -0.00029 2.11499 A24 2.13631 0.00023 0.00070 0.00114 0.00182 2.13813 A25 2.24234 -0.00025 -0.00170 -0.00269 -0.00437 2.23798 A26 1.34799 0.00007 0.00118 0.00167 0.00286 1.35085 A27 2.03150 -0.00017 -0.00034 -0.00114 -0.00152 2.02999 A28 1.76409 0.00007 0.00471 -0.00159 0.00312 1.76721 D1 1.32699 -0.00015 0.00028 0.00035 0.00058 1.32758 D2 -0.84695 0.00004 0.00159 0.00155 0.00312 -0.84383 D3 -2.85267 0.00003 0.00145 0.00103 0.00243 -2.85024 D4 -2.84781 -0.00021 -0.00061 0.00048 -0.00015 -2.84795 D5 1.26144 -0.00002 0.00070 0.00168 0.00239 1.26383 D6 -0.74428 -0.00004 0.00056 0.00116 0.00170 -0.74258 D7 -0.84227 -0.00011 0.00004 0.00083 0.00087 -0.84140 D8 -3.01621 0.00008 0.00135 0.00204 0.00340 -3.01280 D9 1.26126 0.00007 0.00121 0.00151 0.00272 1.26397 D10 -0.03220 -0.00003 -0.00356 -0.00296 -0.00650 -0.03871 D11 3.08672 0.00011 -0.00417 0.00286 -0.00125 3.08547 D12 -2.14566 -0.00012 -0.00330 -0.00347 -0.00677 -2.15243 D13 0.97327 0.00002 -0.00391 0.00236 -0.00152 0.97175 D14 2.13890 -0.00014 -0.00315 -0.00417 -0.00735 2.13155 D15 -1.02536 0.00000 -0.00376 0.00165 -0.00210 -1.02745 D16 -0.06229 0.00019 0.00022 0.00454 0.00476 -0.05754 D17 3.05770 0.00022 -0.00024 0.00482 0.00458 3.06228 D18 2.11348 -0.00003 -0.00087 0.00293 0.00204 2.11551 D19 -1.04971 0.00001 -0.00134 0.00321 0.00186 -1.04785 D20 -2.17206 -0.00001 -0.00134 0.00420 0.00285 -2.16921 D21 0.94794 0.00003 -0.00181 0.00448 0.00267 0.95061 D22 3.11869 0.00010 -0.00188 0.00432 0.00252 3.12121 D23 -0.03998 0.00003 -0.00095 0.00050 -0.00035 -0.04033 D24 0.00077 -0.00005 -0.00125 -0.00178 -0.00298 -0.00221 D25 3.12529 -0.00012 -0.00031 -0.00559 -0.00585 3.11944 D26 -0.84376 0.00016 0.00157 0.00371 0.00540 -0.83836 D27 2.28155 0.00010 0.00246 0.00007 0.00266 2.28421 D28 -1.03485 0.00000 0.00001 -0.00335 -0.00330 -1.03815 D29 3.11221 0.00017 0.00134 -0.00054 0.00082 3.11302 D30 -0.04397 0.00017 0.00264 -0.00110 0.00154 -0.04243 D31 2.12927 -0.00004 0.00050 -0.00363 -0.00311 2.12616 D32 -0.00686 0.00013 0.00182 -0.00082 0.00100 -0.00585 D33 3.12015 0.00013 0.00313 -0.00138 0.00173 3.12188 D34 2.07318 -0.00014 -0.00407 -0.00363 -0.00778 2.06540 D35 -2.24330 0.00000 -0.00328 -0.00280 -0.00616 -2.24947 D36 -0.25857 -0.00019 -0.00316 -0.00325 -0.00636 -0.26493 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.015652 0.001800 NO RMS Displacement 0.003321 0.001200 NO Predicted change in Energy=-8.388828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739401 0.018755 0.736606 2 6 0 0.772118 -0.272881 0.716540 3 6 0 -1.597203 -0.804231 -0.202411 4 6 0 -1.184415 -1.711912 -1.060879 5 6 0 1.548529 0.276255 -0.462520 6 6 0 1.062862 0.923114 -1.500399 7 1 0 -1.102460 -0.158250 1.746521 8 1 0 -0.904687 1.074281 0.538556 9 1 0 0.934145 -1.345243 0.783772 10 1 0 1.207880 0.153656 1.617153 11 1 0 -2.652892 -0.607913 -0.118361 12 1 0 -1.878817 -2.256458 -1.672094 13 1 0 -0.146286 -1.937415 -1.204114 14 1 0 2.612008 0.117058 -0.399415 15 1 0 1.706878 1.295163 -2.274548 16 1 0 0.013372 1.098200 -1.630494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539527 0.000000 3 C 1.514887 2.596245 0.000000 4 C 2.534600 3.009660 1.315768 0.000000 5 C 2.595926 1.514776 3.336276 3.432175 0.000000 6 C 3.011679 2.535696 3.427016 3.490959 1.315862 7 H 1.087690 2.141972 2.111965 3.209685 3.477988 8 H 1.086591 2.158287 2.134811 3.224797 2.767178 9 H 2.159507 1.086615 2.770013 2.832928 2.135408 10 H 2.141370 1.087624 3.478053 4.046638 2.110951 11 H 2.187494 3.541187 1.077072 2.064844 4.307219 12 H 3.503811 4.082598 2.085242 1.073456 4.429944 13 H 2.818648 2.702415 2.095871 1.071952 2.884908 14 H 3.540077 2.186916 4.313356 4.265617 1.077178 15 H 4.084182 3.504161 4.429239 4.344544 2.084873 16 H 2.708326 2.822079 2.872737 3.107392 2.096775 6 7 8 9 10 6 C 0.000000 7 H 4.049748 0.000000 8 H 2.837506 1.737073 0.000000 9 H 3.221715 2.546292 3.048858 0.000000 10 H 3.214378 2.334886 2.544379 1.736708 0.000000 11 H 4.249812 2.466540 2.513471 3.771517 4.300879 12 H 4.335047 4.085600 4.114575 3.843741 5.114244 13 H 3.119688 3.575744 3.561234 2.338736 3.763760 14 H 2.064399 4.298617 3.763404 2.520611 2.457532 15 H 1.073538 5.116032 3.844817 4.113658 4.086242 16 H 1.071919 3.771999 2.355459 3.556250 3.586952 11 12 13 14 15 11 H 0.000000 12 H 2.393946 0.000000 13 H 3.038011 1.822761 0.000000 14 H 5.322006 5.236487 3.532220 0.000000 15 H 5.222876 5.082732 3.876803 2.392345 0.000000 16 H 3.508038 3.851732 3.069568 3.038273 1.822515 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 -0.575818 1.024126 -0.511452 2 6 0 0.576420 1.024169 0.509573 3 6 0 -1.633626 -0.045660 -0.334019 4 6 0 -1.651670 -0.998098 0.573606 5 6 0 1.635981 -0.043299 0.329607 6 6 0 1.647709 -1.006405 -0.566932 7 1 0 -1.076464 1.987993 -0.453270 8 1 0 -0.166377 0.958331 -1.515797 9 1 0 0.168643 0.958040 1.514599 10 1 0 1.076140 1.988428 0.451159 11 1 0 -2.449024 0.022748 -1.034399 12 1 0 -2.461424 -1.700774 0.627016 13 1 0 -0.860187 -1.129601 1.284481 14 1 0 2.462204 0.039205 1.015800 15 1 0 2.464389 -1.700671 -0.626192 16 1 0 0.848122 -1.152694 -1.265695 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2906855 2.6104769 2.1663845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8693542759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687701909 A.U. after 9 cycles Convg = 0.4021D-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 -0.000110934 -0.000000249 0.000047540 2 6 0.000035632 -0.000044849 0.000094257 3 6 0.000137611 0.000153490 -0.000038034 4 6 0.000049871 0.000047579 -0.000004769 5 6 0.000056080 0.000101718 0.000020182 6 6 0.000045996 0.000334893 0.000215823 7 1 0.000021605 -0.000008127 -0.000051623 8 1 -0.000046301 -0.000017505 -0.000011639 9 1 0.000015460 0.000010331 -0.000009759 10 1 -0.000039358 -0.000010931 -0.000021167 11 1 -0.000027473 -0.000065406 0.000066704 12 1 -0.000026830 -0.000072033 0.000004002 13 1 -0.000095038 -0.000261434 -0.000094752 14 1 -0.000037687 -0.000042343 -0.000026258 15 1 -0.000023159 -0.000228882 -0.000158622 16 1 0.000044527 0.000103750 -0.000031884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334893 RMS 0.000097473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204625 RMS 0.000056308 Search for a local minimum. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.11D-05 DEPred=-8.39D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D+00 7.3429D-02 Trust test= 1.33D+00 RLast= 2.45D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00189 0.00644 0.00973 0.01670 0.02013 Eigenvalues --- 0.02359 0.02590 0.02968 0.03690 0.03839 Eigenvalues --- 0.05290 0.05407 0.05765 0.05828 0.08523 Eigenvalues --- 0.08967 0.10061 0.11325 0.11853 0.12453 Eigenvalues --- 0.15276 0.15990 0.16057 0.16398 0.17730 Eigenvalues --- 0.19066 0.21575 0.23390 0.27087 0.28940 Eigenvalues --- 0.33346 0.35412 0.35481 0.35964 0.36214 Eigenvalues --- 0.36786 0.37163 0.37202 0.37345 0.44756 Eigenvalues --- 0.59921 0.605751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.38028718D-06. DIIS coeffs: 1.43068 -0.39113 -0.02902 -0.00893 -0.00159 Iteration 1 RMS(Cart)= 0.00334878 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00002399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90928 0.00006 0.00057 0.00013 0.00068 2.90997 R2 2.86272 -0.00002 0.00039 -0.00012 0.00026 2.86298 R3 2.05544 -0.00004 0.00011 -0.00013 -0.00003 2.05541 R4 2.05336 -0.00001 -0.00026 -0.00007 -0.00033 2.05303 R5 2.86251 0.00007 0.00031 0.00038 0.00070 2.86321 R6 2.05340 -0.00001 -0.00024 -0.00003 -0.00027 2.05314 R7 2.05531 -0.00004 0.00010 -0.00016 -0.00006 2.05525 R8 2.48644 0.00007 -0.00016 0.00012 -0.00002 2.48642 R9 3.99104 -0.00001 0.00002 -0.00049 -0.00045 3.99059 R10 2.03537 0.00002 0.00001 0.00009 0.00010 2.03547 R11 2.02854 0.00005 0.00013 0.00021 0.00034 2.02888 R12 2.02569 -0.00004 -0.00018 0.00032 0.00016 2.02585 R13 2.48662 0.00000 -0.00030 0.00013 -0.00014 2.48648 R14 2.03557 -0.00003 0.00000 -0.00012 -0.00012 2.03545 R15 5.89536 0.00020 0.00564 0.01275 0.01838 5.91373 R16 2.02869 0.00002 0.00014 0.00012 0.00026 2.02895 R17 2.02563 -0.00002 0.00000 -0.00014 -0.00014 2.02549 A1 2.03192 -0.00004 0.00015 -0.00024 -0.00018 2.03174 A2 1.88493 -0.00002 0.00024 -0.00053 -0.00025 1.88468 A3 1.90815 0.00007 -0.00052 0.00099 0.00049 1.90864 A4 1.87352 0.00003 -0.00028 -0.00020 -0.00046 1.87306 A5 1.90564 -0.00003 0.00007 -0.00007 0.00002 1.90566 A6 1.85099 0.00000 0.00038 0.00005 0.00042 1.85141 A7 2.03164 0.00004 -0.00002 -0.00002 -0.00008 2.03156 A8 1.90979 -0.00003 -0.00044 -0.00018 -0.00062 1.90918 A9 1.88418 0.00000 0.00015 -0.00004 0.00013 1.88432 A10 1.90657 -0.00003 -0.00018 -0.00017 -0.00035 1.90622 A11 1.87235 0.00001 0.00011 0.00033 0.00045 1.87280 A12 1.85048 0.00001 0.00046 0.00011 0.00056 1.85104 A13 2.21624 0.00010 0.00091 0.00123 0.00209 2.21833 A14 1.99064 -0.00005 -0.00016 -0.00064 -0.00077 1.98986 A15 2.07619 -0.00005 -0.00072 -0.00064 -0.00134 2.07484 A16 2.11589 0.00001 -0.00075 -0.00040 -0.00114 2.11476 A17 2.13664 0.00001 0.00148 0.00125 0.00270 2.13934 A18 2.03049 -0.00002 -0.00074 -0.00079 -0.00152 2.02897 A19 2.21801 0.00000 -0.00047 0.00022 -0.00024 2.21778 A20 1.98981 0.00000 0.00020 -0.00003 0.00017 1.98998 A21 2.07516 0.00000 0.00027 -0.00018 0.00009 2.07525 A22 1.17818 0.00002 0.00027 -0.00137 -0.00111 1.17708 A23 2.11499 0.00002 -0.00008 0.00014 0.00006 2.11506 A24 2.13813 0.00003 0.00064 0.00058 0.00122 2.13935 A25 2.23798 -0.00019 -0.00107 -0.00331 -0.00435 2.23363 A26 1.35085 0.00008 0.00092 0.00334 0.00424 1.35509 A27 2.02999 -0.00005 -0.00056 -0.00075 -0.00130 2.02868 A28 1.76721 0.00000 -0.00121 -0.00174 -0.00295 1.76426 D1 1.32758 -0.00004 0.00004 0.00131 0.00132 1.32890 D2 -0.84383 0.00001 0.00068 0.00170 0.00237 -0.84146 D3 -2.85024 0.00001 0.00028 0.00169 0.00196 -2.84828 D4 -2.84795 -0.00004 -0.00004 0.00047 0.00041 -2.84755 D5 1.26383 0.00000 0.00059 0.00086 0.00146 1.26528 D6 -0.74258 0.00000 0.00020 0.00085 0.00104 -0.74154 D7 -0.84140 -0.00002 0.00027 0.00076 0.00102 -0.84038 D8 -3.01280 0.00002 0.00090 0.00115 0.00207 -3.01074 D9 1.26397 0.00002 0.00050 0.00114 0.00165 1.26562 D10 -0.03871 -0.00002 -0.00045 -0.00045 -0.00089 -0.03960 D11 3.08547 -0.00006 0.00148 -0.00430 -0.00279 3.08268 D12 -2.15243 0.00002 -0.00064 0.00055 -0.00009 -2.15252 D13 0.97175 -0.00002 0.00129 -0.00329 -0.00199 0.96976 D14 2.13155 0.00002 -0.00097 0.00064 -0.00034 2.13121 D15 -1.02745 -0.00002 0.00095 -0.00320 -0.00224 -1.02970 D16 -0.05754 0.00005 0.00173 0.00242 0.00417 -0.05336 D17 3.06228 0.00009 0.00172 0.00367 0.00543 3.06771 D18 2.11551 0.00001 0.00097 0.00202 0.00299 2.11850 D19 -1.04785 0.00005 0.00096 0.00327 0.00424 -1.04361 D20 -2.16921 0.00000 0.00147 0.00224 0.00371 -2.16550 D21 0.95061 0.00005 0.00146 0.00349 0.00496 0.95557 D22 3.12121 -0.00003 0.00103 -0.00345 -0.00237 3.11883 D23 -0.04033 0.00002 -0.00003 0.00041 0.00041 -0.03992 D24 -0.00221 0.00001 -0.00099 0.00057 -0.00040 -0.00261 D25 3.11944 0.00006 -0.00205 0.00442 0.00239 3.12182 D26 -0.83836 0.00003 0.00152 0.00179 0.00338 -0.83498 D27 2.28421 0.00008 0.00050 0.00547 0.00604 2.29024 D28 -1.03815 -0.00003 -0.00125 -0.00157 -0.00276 -1.04092 D29 3.11302 0.00018 -0.00012 0.00296 0.00285 3.11588 D30 -0.04243 0.00008 -0.00017 0.00148 0.00133 -0.04111 D31 2.12616 -0.00008 -0.00124 -0.00287 -0.00407 2.12209 D32 -0.00585 0.00014 -0.00011 0.00165 0.00155 -0.00431 D33 3.12188 0.00003 -0.00016 0.00017 0.00002 3.12190 D34 2.06540 -0.00008 -0.00133 -0.00115 -0.00247 2.06293 D35 -2.24947 -0.00002 -0.00110 -0.00150 -0.00261 -2.25207 D36 -0.26493 -0.00005 -0.00122 -0.00025 -0.00149 -0.26643 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.016682 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-4.659685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739632 0.019423 0.735443 2 6 0 0.772320 -0.271962 0.716639 3 6 0 -1.596628 -0.805590 -0.202752 4 6 0 -1.185495 -1.714400 -1.060800 5 6 0 1.549589 0.277017 -0.462404 6 6 0 1.064745 0.927052 -1.498587 7 1 0 -1.103079 -0.156890 1.745321 8 1 0 -0.905550 1.074384 0.535862 9 1 0 0.933819 -1.344290 0.783397 10 1 0 1.207322 0.154436 1.617648 11 1 0 -2.652548 -0.610888 -0.117196 12 1 0 -1.882211 -2.260212 -1.668558 13 1 0 -0.148335 -1.942895 -1.206915 14 1 0 2.612465 0.113551 -0.401204 15 1 0 1.708798 1.296414 -2.274179 16 1 0 0.016051 1.107028 -1.627803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539889 0.000000 3 C 1.515024 2.596527 0.000000 4 C 2.536025 3.012134 1.315755 0.000000 5 C 2.596483 1.515146 3.337385 3.435768 0.000000 6 C 3.011719 2.535818 3.429889 3.497499 1.315787 7 H 1.087674 2.142090 2.111727 3.210443 3.478358 8 H 1.086417 2.158836 2.134816 3.225680 2.767677 9 H 2.159271 1.086474 2.768727 2.833644 2.135376 10 H 2.141762 1.087593 3.478166 4.048728 2.111585 11 H 2.187128 3.541167 1.077124 2.064067 4.308770 12 H 3.504489 4.085197 2.084723 1.073636 4.435041 13 H 2.823663 2.709184 2.097465 1.072036 2.892274 14 H 3.540817 2.187311 4.312849 4.266259 1.077113 15 H 4.084524 3.504538 4.431148 4.349048 2.084958 16 H 2.709035 2.823112 2.879168 3.118599 2.097335 6 7 8 9 10 6 C 0.000000 7 H 4.049361 0.000000 8 H 2.835975 1.737194 0.000000 9 H 3.222357 2.546403 3.048693 0.000000 10 H 3.213749 2.334775 2.545740 1.736939 0.000000 11 H 4.253441 2.464942 2.513688 3.769744 4.300464 12 H 4.344202 4.084799 4.114956 3.844609 5.116139 13 H 3.129413 3.580090 3.565756 2.343230 3.770246 14 H 2.064333 4.299532 3.765332 2.519213 2.460054 15 H 1.073674 5.116163 3.844535 4.113719 4.086797 16 H 1.071843 3.771989 2.351991 3.558812 3.586016 11 12 13 14 15 11 H 0.000000 12 H 2.391738 0.000000 13 H 3.038554 1.822123 0.000000 14 H 5.322202 5.238611 3.535556 0.000000 15 H 5.226061 5.090355 3.883441 2.392450 0.000000 16 H 3.514909 3.865664 3.083212 3.038570 1.821829 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 -0.574646 1.023788 -0.511898 2 6 0 0.576698 1.023440 0.510679 3 6 0 -1.633750 -0.044928 -0.334578 4 6 0 -1.655541 -0.998012 0.572266 5 6 0 1.636474 -0.044487 0.331584 6 6 0 1.650858 -1.004620 -0.567990 7 1 0 -1.074744 1.987950 -0.454208 8 1 0 -0.164676 0.957084 -1.515779 9 1 0 0.167245 0.956120 1.514791 10 1 0 1.076327 1.987789 0.453573 11 1 0 -2.449397 0.025930 -1.034502 12 1 0 -2.468761 -1.697060 0.624215 13 1 0 -0.867081 -1.133964 1.285785 14 1 0 2.459412 0.034384 1.022036 15 1 0 2.465998 -1.701114 -0.624724 16 1 0 0.855113 -1.148207 -1.271566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921602 2.6049997 2.1640609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8007682009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687708089 A.U. after 9 cycles Convg = 0.4545D-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 0.000134350 -0.000264220 -0.000091109 2 6 -0.000092723 0.000154757 -0.000092996 3 6 0.000060416 0.000171270 0.000097564 4 6 0.000008839 -0.000257086 -0.000081944 5 6 -0.000185123 -0.000057068 0.000188871 6 6 0.000162394 0.000354444 -0.000114399 7 1 0.000012886 0.000031117 -0.000050768 8 1 -0.000053109 0.000078171 0.000006366 9 1 0.000069093 -0.000055478 0.000021182 10 1 -0.000008842 -0.000024000 -0.000019110 11 1 -0.000008343 0.000014220 0.000026260 12 1 0.000027577 0.000042834 -0.000000101 13 1 -0.000061070 0.000013404 0.000052671 14 1 -0.000004232 -0.000043169 -0.000012433 15 1 -0.000004896 -0.000184602 -0.000014562 16 1 -0.000057218 0.000025404 0.000084509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354444 RMS 0.000109038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156032 RMS 0.000050780 Search for a local minimum. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -6.18D-06 DEPred=-4.66D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D+00 7.7804D-02 Trust test= 1.33D+00 RLast= 2.59D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00180 0.00576 0.00723 0.01717 0.01944 Eigenvalues --- 0.02339 0.02596 0.03051 0.03681 0.03755 Eigenvalues --- 0.05195 0.05353 0.05545 0.05850 0.08552 Eigenvalues --- 0.09340 0.10197 0.11360 0.11862 0.12550 Eigenvalues --- 0.15380 0.15996 0.16054 0.16415 0.19028 Eigenvalues --- 0.19418 0.21747 0.23394 0.27524 0.30215 Eigenvalues --- 0.33376 0.35432 0.35490 0.35948 0.36640 Eigenvalues --- 0.37151 0.37167 0.37310 0.37709 0.44874 Eigenvalues --- 0.59894 0.614751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.82935513D-07. DIIS coeffs: 1.36829 -0.23746 -0.09599 -0.02377 -0.01107 Iteration 1 RMS(Cart)= 0.00344899 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90997 -0.00015 0.00035 -0.00043 -0.00009 2.90987 R2 2.86298 -0.00007 0.00022 -0.00039 -0.00018 2.86280 R3 2.05541 -0.00001 0.00007 -0.00010 -0.00003 2.05537 R4 2.05303 0.00008 -0.00019 0.00015 -0.00005 2.05298 R5 2.86321 -0.00016 0.00032 -0.00044 -0.00012 2.86309 R6 2.05314 0.00007 -0.00016 0.00012 -0.00004 2.05310 R7 2.05525 -0.00003 0.00002 -0.00006 -0.00004 2.05521 R8 2.48642 0.00009 -0.00005 0.00004 0.00000 2.48642 R9 3.99059 -0.00006 0.00008 -0.00071 -0.00063 3.98996 R10 2.03547 0.00001 0.00004 0.00006 0.00010 2.03557 R11 2.02888 -0.00004 0.00017 -0.00010 0.00008 2.02895 R12 2.02585 -0.00008 0.00006 -0.00011 -0.00003 2.02582 R13 2.48648 0.00005 -0.00015 0.00007 -0.00007 2.48641 R14 2.03545 0.00000 -0.00006 0.00001 -0.00005 2.03540 R15 5.91373 0.00009 0.01126 0.01226 0.02351 5.93724 R16 2.02895 -0.00006 0.00013 -0.00012 0.00001 2.02896 R17 2.02549 0.00005 -0.00008 0.00013 0.00005 2.02554 A1 2.03174 0.00004 0.00002 0.00043 0.00039 2.03214 A2 1.88468 -0.00002 -0.00007 0.00025 0.00020 1.88488 A3 1.90864 0.00001 -0.00005 0.00006 0.00002 1.90866 A4 1.87306 0.00001 -0.00012 -0.00021 -0.00032 1.87274 A5 1.90566 -0.00002 0.00001 -0.00024 -0.00022 1.90543 A6 1.85141 -0.00002 0.00024 -0.00035 -0.00012 1.85129 A7 2.03156 0.00001 -0.00019 -0.00012 -0.00034 2.03122 A8 1.90918 0.00001 -0.00021 0.00016 -0.00005 1.90913 A9 1.88432 0.00003 -0.00001 0.00035 0.00036 1.88468 A10 1.90622 -0.00002 0.00002 -0.00033 -0.00030 1.90592 A11 1.87280 -0.00002 0.00009 0.00016 0.00026 1.87306 A12 1.85104 -0.00002 0.00037 -0.00023 0.00013 1.85118 A13 2.21833 -0.00001 0.00111 0.00014 0.00123 2.21955 A14 1.98986 -0.00002 -0.00037 -0.00019 -0.00055 1.98931 A15 2.07484 0.00003 -0.00074 0.00006 -0.00067 2.07417 A16 2.11476 0.00005 -0.00072 0.00022 -0.00050 2.11425 A17 2.13934 -0.00009 0.00159 -0.00036 0.00122 2.14056 A18 2.02897 0.00005 -0.00085 0.00013 -0.00072 2.02824 A19 2.21778 0.00009 -0.00037 0.00010 -0.00026 2.21751 A20 1.98998 -0.00005 0.00020 -0.00005 0.00015 1.99013 A21 2.07525 -0.00003 0.00017 -0.00004 0.00013 2.07538 A22 1.17708 -0.00007 -0.00063 -0.00232 -0.00295 1.17413 A23 2.11506 0.00001 0.00001 0.00003 0.00003 2.11509 A24 2.13935 -0.00007 0.00057 -0.00046 0.00011 2.13947 A25 2.23363 -0.00009 -0.00148 -0.00142 -0.00289 2.23074 A26 1.35509 0.00004 0.00163 0.00249 0.00410 1.35919 A27 2.02868 0.00006 -0.00059 0.00042 -0.00017 2.02851 A28 1.76426 0.00007 -0.00285 -0.00264 -0.00549 1.75878 D1 1.32890 0.00000 0.00020 -0.00021 -0.00003 1.32887 D2 -0.84146 0.00001 0.00050 0.00019 0.00068 -0.84077 D3 -2.84828 0.00001 0.00017 0.00019 0.00036 -2.84792 D4 -2.84755 0.00002 0.00000 0.00000 -0.00002 -2.84757 D5 1.26528 0.00003 0.00029 0.00039 0.00069 1.26597 D6 -0.74154 0.00003 -0.00003 0.00040 0.00036 -0.74118 D7 -0.84038 0.00000 0.00022 -0.00025 -0.00004 -0.84042 D8 -3.01074 0.00000 0.00052 0.00014 0.00067 -3.01007 D9 1.26562 0.00000 0.00019 0.00014 0.00034 1.26597 D10 -0.03960 0.00002 0.00086 0.00324 0.00410 -0.03549 D11 3.08268 0.00000 0.00051 0.00398 0.00450 3.08718 D12 -2.15252 0.00001 0.00104 0.00279 0.00383 -2.14869 D13 0.96976 -0.00001 0.00069 0.00353 0.00422 0.97398 D14 2.13121 0.00004 0.00081 0.00344 0.00424 2.13545 D15 -1.02970 0.00002 0.00046 0.00417 0.00464 -1.02506 D16 -0.05336 0.00004 0.00204 0.00219 0.00425 -0.04911 D17 3.06771 0.00006 0.00249 0.00275 0.00526 3.07297 D18 2.11850 0.00005 0.00163 0.00204 0.00367 2.12218 D19 -1.04361 0.00007 0.00208 0.00260 0.00469 -1.03892 D20 -2.16550 0.00001 0.00212 0.00169 0.00381 -2.16169 D21 0.95557 0.00003 0.00257 0.00225 0.00482 0.96040 D22 3.11883 0.00001 -0.00065 0.00133 0.00070 3.11953 D23 -0.03992 -0.00001 0.00023 -0.00007 0.00018 -0.03974 D24 -0.00261 0.00003 -0.00029 0.00056 0.00028 -0.00233 D25 3.12182 0.00000 0.00058 -0.00083 -0.00024 3.12159 D26 -0.83498 0.00000 0.00129 -0.00024 0.00108 -0.83389 D27 2.29024 -0.00002 0.00213 -0.00157 0.00059 2.29083 D28 -1.04092 -0.00002 -0.00137 -0.00078 -0.00212 -1.04303 D29 3.11588 0.00012 0.00066 0.00195 0.00261 3.11849 D30 -0.04111 0.00003 -0.00009 0.00096 0.00088 -0.04022 D31 2.12209 -0.00004 -0.00184 -0.00136 -0.00317 2.11891 D32 -0.00431 0.00010 0.00019 0.00137 0.00156 -0.00275 D33 3.12190 0.00001 -0.00056 0.00038 -0.00018 3.12172 D34 2.06293 -0.00002 -0.00028 0.00299 0.00271 2.06565 D35 -2.25207 -0.00004 -0.00050 0.00164 0.00115 -2.25092 D36 -0.26643 0.00005 -0.00017 0.00391 0.00372 -0.26270 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.016133 0.001800 NO RMS Displacement 0.003449 0.001200 NO Predicted change in Energy=-2.406025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739281 0.019201 0.734313 2 6 0 0.772772 -0.271447 0.716330 3 6 0 -1.595839 -0.806101 -0.203872 4 6 0 -1.186249 -1.718266 -1.059092 5 6 0 1.549893 0.277791 -0.462610 6 6 0 1.065093 0.931122 -1.496692 7 1 0 -1.103340 -0.156996 1.743973 8 1 0 -0.905628 1.074012 0.534433 9 1 0 0.934686 -1.343714 0.782713 10 1 0 1.207404 0.154910 1.617511 11 1 0 -2.651420 -0.608031 -0.121254 12 1 0 -1.884127 -2.262595 -1.666919 13 1 0 -0.149947 -1.951432 -1.203778 14 1 0 2.612297 0.110598 -0.403776 15 1 0 1.708592 1.298372 -2.273755 16 1 0 0.016724 1.114753 -1.623614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539839 0.000000 3 C 1.514928 2.596718 0.000000 4 C 2.536706 3.013830 1.315755 0.000000 5 C 2.596115 1.515084 3.337274 3.438969 0.000000 6 C 3.010772 2.535565 3.430726 3.504182 1.315750 7 H 1.087657 2.142183 2.111396 3.209613 3.478174 8 H 1.086392 2.158789 2.134551 3.227211 2.767245 9 H 2.159178 1.086454 2.768742 2.833884 2.135085 10 H 2.141971 1.087572 3.478383 4.050009 2.111706 11 H 2.186708 3.541176 1.077177 2.063708 4.307231 12 H 3.504737 4.087011 2.084464 1.073676 4.438064 13 H 2.826112 2.713038 2.098141 1.072017 2.899693 14 H 3.540718 2.187338 4.311463 4.266514 1.077088 15 H 4.083728 3.504382 4.430856 4.353804 2.084949 16 H 2.707693 2.822852 2.881963 3.129190 2.097389 6 7 8 9 10 6 C 0.000000 7 H 4.048211 0.000000 8 H 2.833660 1.737083 0.000000 9 H 3.222976 2.546737 3.048573 0.000000 10 H 3.212634 2.335127 2.546117 1.736991 0.000000 11 H 4.251269 2.465574 2.511371 3.770749 4.300687 12 H 4.350483 4.083792 4.115380 3.845873 5.117555 13 H 3.141853 3.580250 3.570117 2.343479 3.773427 14 H 2.064357 4.300046 3.766192 2.517372 2.461968 15 H 1.073681 5.115388 3.843228 4.113580 4.086642 16 H 1.071870 3.769952 2.347246 3.560495 3.583840 11 12 13 14 15 11 H 0.000000 12 H 2.390690 0.000000 13 H 3.038742 1.821731 0.000000 14 H 5.320054 5.238837 3.538639 0.000000 15 H 5.222771 5.094739 3.893615 2.392553 0.000000 16 H 3.513412 3.875770 3.099279 3.038640 1.821761 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 -0.572869 1.023060 -0.512476 2 6 0 0.577320 1.022594 0.511326 3 6 0 -1.632929 -0.044763 -0.336313 4 6 0 -1.660198 -0.995552 0.572790 5 6 0 1.636437 -0.046108 0.333492 6 6 0 1.652845 -1.003708 -0.568690 7 1 0 -1.072668 1.987426 -0.455932 8 1 0 -0.161866 0.955708 -1.515864 9 1 0 0.166725 0.955240 1.514948 10 1 0 1.077509 1.986666 0.454868 11 1 0 -2.445183 0.024361 -1.040427 12 1 0 -2.474334 -1.693819 0.621622 13 1 0 -0.876166 -1.131430 1.291158 14 1 0 2.456346 0.029184 1.027897 15 1 0 2.466068 -1.702653 -0.622847 16 1 0 0.859937 -1.143825 -1.276200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944743 2.6004801 2.1633477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7690704781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687711128 A.U. after 9 cycles Convg = 0.3522D-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 0.000169626 -0.000266877 -0.000034709 2 6 -0.000120535 0.000136464 -0.000116725 3 6 -0.000015193 0.000205901 0.000015555 4 6 -0.000008705 -0.000247720 -0.000164459 5 6 -0.000220672 -0.000123884 0.000153518 6 6 0.000145693 0.000251958 -0.000238780 7 1 0.000030385 0.000039942 -0.000014610 8 1 -0.000061950 0.000081892 0.000017336 9 1 0.000081175 -0.000058057 0.000040878 10 1 -0.000021631 -0.000027561 0.000007018 11 1 0.000010490 -0.000002888 0.000045666 12 1 0.000031073 0.000028903 0.000034759 13 1 0.000006815 0.000099275 0.000137405 14 1 0.000010257 -0.000036447 -0.000011767 15 1 0.000003399 -0.000092103 0.000044019 16 1 -0.000040225 0.000011201 0.000084896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266877 RMS 0.000110878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156328 RMS 0.000054197 Search for a local minimum. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.04D-06 DEPred=-2.41D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D+00 9.0085D-02 Trust test= 1.26D+00 RLast= 3.00D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00159 0.00488 0.00676 0.01743 0.01964 Eigenvalues --- 0.02345 0.02649 0.03157 0.03517 0.03748 Eigenvalues --- 0.05083 0.05384 0.05497 0.05889 0.08664 Eigenvalues --- 0.09716 0.10180 0.11408 0.11910 0.12552 Eigenvalues --- 0.15369 0.16017 0.16055 0.16514 0.19038 Eigenvalues --- 0.20440 0.21936 0.23331 0.27681 0.30052 Eigenvalues --- 0.33375 0.35416 0.35505 0.35913 0.36605 Eigenvalues --- 0.37137 0.37192 0.37328 0.37643 0.44847 Eigenvalues --- 0.59859 0.613541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.68882002D-07. DIIS coeffs: 1.88171 -0.89719 -0.29252 0.26257 0.04542 Iteration 1 RMS(Cart)= 0.00322302 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90987 -0.00016 -0.00040 -0.00012 -0.00053 2.90935 R2 2.86280 -0.00005 -0.00048 0.00027 -0.00021 2.86258 R3 2.05537 -0.00001 -0.00008 0.00004 -0.00005 2.05533 R4 2.05298 0.00009 0.00015 0.00002 0.00016 2.05315 R5 2.86309 -0.00011 -0.00033 0.00007 -0.00026 2.86284 R6 2.05310 0.00007 0.00013 0.00001 0.00014 2.05324 R7 2.05521 -0.00001 -0.00011 0.00011 0.00001 2.05522 R8 2.48642 0.00010 0.00009 0.00001 0.00010 2.48651 R9 3.98996 -0.00002 -0.00074 0.00051 -0.00023 3.98973 R10 2.03557 -0.00001 0.00009 -0.00007 0.00002 2.03559 R11 2.02895 -0.00005 -0.00005 -0.00005 -0.00010 2.02885 R12 2.02582 -0.00004 0.00008 -0.00009 -0.00002 2.02580 R13 2.48641 0.00009 0.00013 -0.00004 0.00009 2.48650 R14 2.03540 0.00002 -0.00004 0.00009 0.00006 2.03546 R15 5.93724 0.00001 0.01758 0.00098 0.01856 5.95580 R16 2.02896 -0.00006 -0.00010 -0.00005 -0.00015 2.02882 R17 2.02554 0.00003 0.00005 0.00000 0.00004 2.02559 A1 2.03214 0.00002 0.00062 -0.00022 0.00041 2.03254 A2 1.88488 -0.00003 -0.00006 0.00005 -0.00001 1.88487 A3 1.90866 0.00002 0.00037 -0.00015 0.00021 1.90887 A4 1.87274 0.00002 -0.00018 0.00018 -0.00001 1.87273 A5 1.90543 -0.00002 -0.00043 0.00023 -0.00020 1.90524 A6 1.85129 -0.00002 -0.00042 -0.00008 -0.00050 1.85079 A7 2.03122 0.00004 0.00003 0.00024 0.00027 2.03150 A8 1.90913 0.00002 0.00024 0.00000 0.00024 1.90937 A9 1.88468 -0.00001 0.00015 -0.00018 -0.00003 1.88465 A10 1.90592 -0.00003 -0.00028 -0.00013 -0.00041 1.90551 A11 1.87306 -0.00001 0.00015 0.00014 0.00028 1.87334 A12 1.85118 -0.00002 -0.00033 -0.00009 -0.00042 1.85075 A13 2.21955 -0.00007 0.00054 -0.00031 0.00023 2.21978 A14 1.98931 0.00000 -0.00049 0.00024 -0.00025 1.98906 A15 2.07417 0.00007 -0.00006 0.00007 0.00000 2.07418 A16 2.11425 0.00005 0.00012 0.00004 0.00015 2.11440 A17 2.14056 -0.00011 -0.00005 -0.00029 -0.00033 2.14023 A18 2.02824 0.00006 -0.00006 0.00025 0.00019 2.02843 A19 2.21751 0.00014 0.00022 0.00019 0.00042 2.21794 A20 1.99013 -0.00007 -0.00007 -0.00011 -0.00018 1.98995 A21 2.07538 -0.00006 -0.00014 -0.00008 -0.00023 2.07515 A22 1.17413 -0.00015 -0.00267 -0.00160 -0.00426 1.16987 A23 2.11509 0.00002 0.00005 -0.00013 -0.00010 2.11499 A24 2.13947 -0.00008 -0.00037 -0.00007 -0.00043 2.13903 A25 2.23074 0.00000 -0.00145 -0.00091 -0.00236 2.22837 A26 1.35919 0.00007 0.00274 0.00194 0.00468 1.36387 A27 2.02851 0.00006 0.00031 0.00019 0.00050 2.02901 A28 1.75878 0.00013 -0.00443 0.00102 -0.00340 1.75538 D1 1.32887 0.00001 -0.00112 -0.00003 -0.00115 1.32772 D2 -0.84077 0.00000 -0.00097 -0.00003 -0.00101 -0.84178 D3 -2.84792 0.00002 -0.00079 0.00017 -0.00062 -2.84854 D4 -2.84757 0.00003 -0.00099 0.00009 -0.00089 -2.84846 D5 1.26597 0.00002 -0.00084 0.00009 -0.00075 1.26523 D6 -0.74118 0.00004 -0.00065 0.00029 -0.00036 -0.74153 D7 -0.84042 0.00000 -0.00132 -0.00005 -0.00137 -0.84179 D8 -3.01007 -0.00001 -0.00117 -0.00006 -0.00123 -3.01129 D9 1.26597 0.00001 -0.00099 0.00015 -0.00084 1.26513 D10 -0.03549 0.00003 0.00515 -0.00047 0.00469 -0.03081 D11 3.08718 -0.00002 0.00410 -0.00063 0.00347 3.09065 D12 -2.14869 0.00004 0.00495 -0.00053 0.00443 -2.14426 D13 0.97398 -0.00001 0.00390 -0.00069 0.00321 0.97720 D14 2.13545 0.00006 0.00575 -0.00064 0.00511 2.14057 D15 -1.02506 0.00001 0.00470 -0.00080 0.00390 -1.02116 D16 -0.04911 0.00002 0.00266 0.00258 0.00524 -0.04388 D17 3.07297 0.00003 0.00328 0.00261 0.00589 3.07886 D18 2.12218 0.00006 0.00278 0.00264 0.00542 2.12760 D19 -1.03892 0.00006 0.00340 0.00268 0.00608 -1.03285 D20 -2.16169 0.00001 0.00232 0.00254 0.00487 -2.15682 D21 0.96040 0.00002 0.00294 0.00258 0.00552 0.96592 D22 3.11953 -0.00005 -0.00031 -0.00049 -0.00080 3.11874 D23 -0.03974 -0.00002 0.00019 -0.00047 -0.00027 -0.04001 D24 -0.00233 0.00001 0.00080 -0.00033 0.00047 -0.00185 D25 3.12159 0.00004 0.00130 -0.00031 0.00100 3.12259 D26 -0.83389 -0.00007 -0.00075 0.00061 -0.00014 -0.83403 D27 2.29083 -0.00004 -0.00027 0.00063 0.00036 2.29119 D28 -1.04303 -0.00001 -0.00084 -0.00170 -0.00255 -1.04559 D29 3.11849 0.00006 0.00208 0.00007 0.00214 3.12063 D30 -0.04022 0.00001 0.00085 -0.00039 0.00045 -0.03977 D31 2.11891 -0.00002 -0.00149 -0.00174 -0.00323 2.11568 D32 -0.00275 0.00005 0.00143 0.00003 0.00146 -0.00129 D33 3.12172 0.00000 0.00020 -0.00043 -0.00023 3.12149 D34 2.06565 0.00001 0.00364 0.00051 0.00414 2.06979 D35 -2.25092 -0.00006 0.00210 -0.00060 0.00151 -2.24941 D36 -0.26270 0.00006 0.00440 0.00100 0.00541 -0.25730 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.015936 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-1.150726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739342 0.018712 0.733465 2 6 0 0.772618 -0.270951 0.715548 3 6 0 -1.595691 -0.806220 -0.205054 4 6 0 -1.186654 -1.721256 -1.057546 5 6 0 1.549601 0.277901 -0.463489 6 6 0 1.065859 0.935188 -1.495621 7 1 0 -1.103383 -0.158024 1.743010 8 1 0 -0.906530 1.073629 0.534384 9 1 0 0.935469 -1.343125 0.782370 10 1 0 1.206932 0.155717 1.616741 11 1 0 -2.651015 -0.605924 -0.124373 12 1 0 -1.884545 -2.265455 -1.665377 13 1 0 -0.150577 -1.957136 -1.199342 14 1 0 2.611430 0.106121 -0.406979 15 1 0 1.709506 1.299812 -2.273690 16 1 0 0.017952 1.123186 -1.620137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539561 0.000000 3 C 1.514815 2.596711 0.000000 4 C 2.536789 3.014298 1.315806 0.000000 5 C 2.595985 1.514949 3.336910 3.440440 0.000000 6 C 3.011229 2.535750 3.432479 3.510331 1.315800 7 H 1.087632 2.141917 2.111274 3.208387 3.478073 8 H 1.086478 2.158763 2.134372 3.228637 2.767945 9 H 2.159163 1.086528 2.769484 2.834022 2.134724 10 H 2.141712 1.087577 3.478355 4.050197 2.111803 11 H 2.186447 3.541036 1.077189 2.063766 4.305964 12 H 3.504762 4.087465 2.084550 1.073621 4.439206 13 H 2.826015 2.713358 2.097992 1.072008 2.903011 14 H 3.540611 2.187117 4.309641 4.264738 1.077118 15 H 4.084245 3.504369 4.431586 4.358165 2.084874 16 H 2.707915 2.822865 2.885986 3.139815 2.097211 6 7 8 9 10 6 C 0.000000 7 H 4.048389 0.000000 8 H 2.833797 1.736807 0.000000 9 H 3.224431 2.546411 3.048796 0.000000 10 H 3.211585 2.334937 2.545739 1.736777 0.000000 11 H 4.250941 2.466354 2.509599 3.772070 4.300620 12 H 4.356353 4.082718 4.116424 3.846380 5.117773 13 H 3.151672 3.577999 3.572507 2.341727 3.773235 14 H 2.064288 4.300239 3.768061 2.514699 2.463842 15 H 1.073604 5.115810 3.844488 4.113849 4.086196 16 H 1.071894 3.769569 2.345013 3.563225 3.581488 11 12 13 14 15 11 H 0.000000 12 H 2.390860 0.000000 13 H 3.038671 1.821783 0.000000 14 H 5.317914 5.236576 3.537450 0.000000 15 H 5.221642 5.098860 3.901519 2.392275 0.000000 16 H 3.514330 3.886442 3.113496 3.038471 1.822000 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 -0.572507 1.022306 -0.512680 2 6 0 0.576793 1.021926 0.511701 3 6 0 -1.632389 -0.045811 -0.338214 4 6 0 -1.663008 -0.994383 0.573169 5 6 0 1.635833 -0.046907 0.335350 6 6 0 1.656111 -1.001929 -0.569553 7 1 0 -1.072625 1.986483 -0.456214 8 1 0 -0.160974 0.955834 -1.516003 9 1 0 0.165731 0.954949 1.515238 10 1 0 1.076937 1.986046 0.455551 11 1 0 -2.442209 0.021763 -1.045295 12 1 0 -2.477150 -1.692646 0.620778 13 1 0 -0.881742 -1.127831 1.294982 14 1 0 2.452267 0.025396 1.034200 15 1 0 2.468297 -1.702200 -0.620530 16 1 0 0.866478 -1.139007 -1.281344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2964754 2.5965593 2.1628023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7442987446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687713545 A.U. after 9 cycles Convg = 0.3377D-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 0.000074357 -0.000086457 -0.000027957 2 6 -0.000036343 0.000045141 -0.000055922 3 6 -0.000061073 0.000066125 -0.000007358 4 6 0.000039032 -0.000128112 -0.000050197 5 6 -0.000131235 -0.000106481 0.000033206 6 6 0.000055658 0.000019350 -0.000118974 7 1 0.000015296 0.000009943 0.000013338 8 1 -0.000023750 0.000030768 0.000011003 9 1 0.000039454 -0.000013091 0.000025284 10 1 -0.000003043 0.000000519 0.000004974 11 1 0.000014454 0.000010514 0.000008907 12 1 0.000015075 0.000022059 0.000010471 13 1 0.000019446 0.000097174 0.000082881 14 1 -0.000000046 -0.000028344 -0.000003349 15 1 0.000006434 0.000020568 0.000044771 16 1 -0.000023717 0.000040324 0.000028921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131235 RMS 0.000051019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125883 RMS 0.000032719 Search for a local minimum. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -2.42D-06 DEPred=-1.15D-06 R= 2.10D+00 SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D+00 8.3517D-02 Trust test= 2.10D+00 RLast= 2.78D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00138 0.00403 0.00663 0.01800 0.01986 Eigenvalues --- 0.02313 0.02647 0.03059 0.03558 0.03761 Eigenvalues --- 0.05180 0.05421 0.05573 0.05995 0.08737 Eigenvalues --- 0.09045 0.10067 0.11454 0.11920 0.12635 Eigenvalues --- 0.15516 0.16035 0.16073 0.16875 0.17273 Eigenvalues --- 0.19202 0.21641 0.23412 0.27133 0.29283 Eigenvalues --- 0.33377 0.35348 0.35511 0.35760 0.36256 Eigenvalues --- 0.36799 0.37181 0.37202 0.37334 0.44794 Eigenvalues --- 0.59768 0.603501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.86749279D-07. DIIS coeffs: 1.89606 -1.03577 -0.00296 0.19158 -0.04892 Iteration 1 RMS(Cart)= 0.00304543 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90935 -0.00006 -0.00047 0.00016 -0.00031 2.90904 R2 2.86258 -0.00002 -0.00016 0.00009 -0.00007 2.86251 R3 2.05533 0.00001 -0.00003 0.00004 0.00001 2.05534 R4 2.05315 0.00003 0.00017 -0.00004 0.00012 2.05327 R5 2.86284 -0.00005 -0.00027 -0.00001 -0.00028 2.86256 R6 2.05324 0.00002 0.00014 -0.00006 0.00008 2.05332 R7 2.05522 0.00000 0.00003 0.00002 0.00005 2.05527 R8 2.48651 0.00004 0.00007 0.00002 0.00009 2.48660 R9 3.98973 0.00000 -0.00009 0.00023 0.00014 3.98987 R10 2.03559 -0.00001 -0.00001 -0.00002 -0.00002 2.03557 R11 2.02885 -0.00003 -0.00014 0.00003 -0.00011 2.02874 R12 2.02580 -0.00003 -0.00006 0.00000 -0.00006 2.02574 R13 2.48650 0.00004 0.00008 0.00002 0.00010 2.48661 R14 2.03546 0.00000 0.00008 -0.00003 0.00004 2.03550 R15 5.95580 -0.00004 0.01077 0.00141 0.01218 5.96798 R16 2.02882 -0.00002 -0.00015 0.00004 -0.00011 2.02871 R17 2.02559 0.00003 0.00006 0.00001 0.00007 2.02566 A1 2.03254 -0.00002 0.00035 -0.00026 0.00008 2.03262 A2 1.88487 0.00000 0.00004 -0.00009 -0.00005 1.88482 A3 1.90887 0.00001 0.00007 0.00020 0.00027 1.90914 A4 1.87273 0.00001 0.00005 0.00009 0.00014 1.87287 A5 1.90524 0.00001 -0.00014 0.00003 -0.00011 1.90512 A6 1.85079 -0.00001 -0.00044 0.00007 -0.00038 1.85041 A7 2.03150 0.00002 0.00034 -0.00015 0.00018 2.03168 A8 1.90937 0.00001 0.00023 0.00009 0.00032 1.90969 A9 1.88465 0.00000 -0.00006 0.00009 0.00003 1.88468 A10 1.90551 0.00000 -0.00034 0.00012 -0.00021 1.90530 A11 1.87334 -0.00002 0.00018 -0.00019 -0.00001 1.87333 A12 1.85075 -0.00001 -0.00043 0.00006 -0.00038 1.85038 A13 2.21978 -0.00008 -0.00017 -0.00021 -0.00038 2.21940 A14 1.98906 0.00002 -0.00005 0.00009 0.00004 1.98911 A15 2.07418 0.00005 0.00021 0.00012 0.00033 2.07450 A16 2.11440 0.00001 0.00029 -0.00002 0.00027 2.11467 A17 2.14023 -0.00003 -0.00071 0.00003 -0.00068 2.13955 A18 2.02843 0.00002 0.00042 -0.00001 0.00041 2.02884 A19 2.21794 0.00008 0.00042 -0.00005 0.00038 2.21832 A20 1.98995 -0.00005 -0.00020 -0.00004 -0.00025 1.98970 A21 2.07515 -0.00003 -0.00022 0.00008 -0.00014 2.07501 A22 1.16987 -0.00013 -0.00314 -0.00147 -0.00462 1.16525 A23 2.11499 0.00001 -0.00011 0.00007 -0.00005 2.11495 A24 2.13903 -0.00002 -0.00049 0.00008 -0.00040 2.13863 A25 2.22837 0.00005 -0.00131 -0.00015 -0.00146 2.22691 A26 1.36387 0.00008 0.00315 0.00193 0.00508 1.36895 A27 2.02901 0.00001 0.00058 -0.00014 0.00044 2.02945 A28 1.75538 0.00007 -0.00171 0.00009 -0.00161 1.75376 D1 1.32772 0.00002 -0.00119 -0.00007 -0.00126 1.32646 D2 -0.84178 0.00001 -0.00118 -0.00020 -0.00138 -0.84316 D3 -2.84854 0.00001 -0.00076 -0.00036 -0.00112 -2.84966 D4 -2.84846 0.00002 -0.00086 -0.00021 -0.00107 -2.84952 D5 1.26523 0.00000 -0.00086 -0.00033 -0.00119 1.26404 D6 -0.74153 0.00001 -0.00044 -0.00049 -0.00093 -0.74246 D7 -0.84179 0.00001 -0.00133 -0.00007 -0.00140 -0.84319 D8 -3.01129 0.00000 -0.00132 -0.00020 -0.00152 -3.01281 D9 1.26513 0.00000 -0.00090 -0.00036 -0.00126 1.26387 D10 -0.03081 0.00002 0.00343 -0.00027 0.00316 -0.02764 D11 3.09065 0.00000 0.00282 -0.00036 0.00246 3.09312 D12 -2.14426 0.00003 0.00311 -0.00004 0.00307 -2.14119 D13 0.97720 0.00001 0.00250 -0.00013 0.00237 0.97957 D14 2.14057 0.00003 0.00368 -0.00018 0.00350 2.14406 D15 -1.02116 0.00001 0.00306 -0.00027 0.00280 -1.01836 D16 -0.04388 0.00002 0.00374 0.00249 0.00623 -0.03765 D17 3.07886 0.00001 0.00399 0.00191 0.00591 3.08477 D18 2.12760 0.00004 0.00402 0.00260 0.00662 2.13422 D19 -1.03285 0.00003 0.00428 0.00202 0.00630 -1.02655 D20 -2.15682 0.00002 0.00344 0.00263 0.00607 -2.15075 D21 0.96592 0.00001 0.00370 0.00205 0.00575 0.97167 D22 3.11874 -0.00002 -0.00035 0.00013 -0.00021 3.11852 D23 -0.04001 -0.00002 -0.00034 -0.00026 -0.00059 -0.04060 D24 -0.00185 0.00000 0.00030 0.00022 0.00052 -0.00133 D25 3.12259 0.00000 0.00030 -0.00017 0.00014 3.12273 D26 -0.83403 -0.00004 -0.00049 0.00048 -0.00001 -0.83404 D27 2.29119 -0.00004 -0.00049 0.00011 -0.00037 2.29082 D28 -1.04559 -0.00002 -0.00176 -0.00179 -0.00354 -1.04913 D29 3.12063 -0.00002 0.00118 -0.00094 0.00025 3.12088 D30 -0.03977 -0.00001 0.00017 -0.00049 -0.00033 -0.04010 D31 2.11568 -0.00001 -0.00203 -0.00118 -0.00320 2.11247 D32 -0.00129 -0.00001 0.00092 -0.00033 0.00059 -0.00070 D33 3.12149 0.00001 -0.00010 0.00011 0.00001 3.12151 D34 2.06979 0.00003 0.00330 0.00090 0.00420 2.07398 D35 -2.24941 -0.00004 0.00126 0.00003 0.00130 -2.24811 D36 -0.25730 0.00004 0.00423 0.00128 0.00551 -0.25179 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015632 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-8.615332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739627 0.018452 0.732731 2 6 0 0.772254 -0.270745 0.714806 3 6 0 -1.595802 -0.806514 -0.205854 4 6 0 -1.186428 -1.723609 -1.056038 5 6 0 1.548974 0.276882 -0.464783 6 6 0 1.066346 0.938606 -1.494669 7 1 0 -1.103549 -0.158351 1.742313 8 1 0 -0.907405 1.073398 0.533941 9 1 0 0.935794 -1.342777 0.782886 10 1 0 1.206656 0.156918 1.615514 11 1 0 -2.650966 -0.604782 -0.126833 12 1 0 -1.883682 -2.268065 -1.664269 13 1 0 -0.150238 -1.960358 -1.195291 14 1 0 2.610151 0.100210 -0.410704 15 1 0 1.710184 1.301455 -2.273332 16 1 0 0.018968 1.131458 -1.616505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539396 0.000000 3 C 1.514776 2.596604 0.000000 4 C 2.536553 3.013824 1.315851 0.000000 5 C 2.595866 1.514800 3.336227 3.440053 0.000000 6 C 3.011567 2.535903 3.434170 3.514936 1.315855 7 H 1.087638 2.141738 2.111346 3.207440 3.478014 8 H 1.086544 2.158862 2.134304 3.229417 2.768698 9 H 2.159281 1.086569 2.770229 2.833814 2.134470 10 H 2.141610 1.087601 3.478413 4.049744 2.111684 11 H 2.186433 3.540957 1.077177 2.063994 4.304770 12 H 3.504658 4.086965 2.084702 1.073565 4.438316 13 H 2.824949 2.711872 2.097618 1.071975 2.902793 14 H 3.540500 2.186835 4.307454 4.261077 1.077141 15 H 4.084615 3.504353 4.432555 4.361557 2.084847 16 H 2.707980 2.822875 2.890183 3.149367 2.097065 6 7 8 9 10 6 C 0.000000 7 H 4.048434 0.000000 8 H 2.833571 1.736617 0.000000 9 H 3.226300 2.546033 3.049140 0.000000 10 H 3.209979 2.335063 2.545386 1.736583 0.000000 11 H 4.251051 2.467288 2.508568 3.773205 4.300838 12 H 4.360525 4.082193 4.117113 3.846319 5.117393 13 H 3.158117 3.575688 3.573125 2.339670 3.771557 14 H 2.064272 4.300454 3.769967 2.512039 2.465477 15 H 1.073546 5.116007 3.845070 4.114864 4.084927 16 H 1.071931 3.768994 2.342212 3.566439 3.578586 11 12 13 14 15 11 H 0.000000 12 H 2.391431 0.000000 13 H 3.038558 1.821937 0.000000 14 H 5.315727 5.232083 3.532883 0.000000 15 H 5.221191 5.101795 3.906760 2.392135 0.000000 16 H 3.515992 3.896039 3.124961 3.038364 1.822233 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 -0.572632 1.021590 -0.512918 2 6 0 0.575816 1.021404 0.512171 3 6 0 -1.632132 -0.047057 -0.339716 4 6 0 -1.664272 -0.993883 0.573494 5 6 0 1.634656 -0.047678 0.337412 6 6 0 1.659198 -0.999579 -0.570749 7 1 0 -1.073120 1.985587 -0.456541 8 1 0 -0.160592 0.955850 -1.516152 9 1 0 0.164319 0.955255 1.515628 10 1 0 1.076267 1.985388 0.455959 11 1 0 -2.440242 0.018960 -1.048878 12 1 0 -2.477735 -1.692883 0.620592 13 1 0 -0.884269 -1.124830 1.297081 14 1 0 2.447560 0.021664 1.040700 15 1 0 2.471028 -1.700329 -0.619571 16 1 0 0.872985 -1.133445 -1.286979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979763 2.5938372 2.1630233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7333748735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687714926 A.U. after 9 cycles Convg = 0.3165D-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 -0.000005185 0.000023930 0.000006324 2 6 0.000006830 -0.000008958 -0.000001483 3 6 -0.000032788 -0.000040917 -0.000018517 4 6 0.000045916 0.000031813 0.000020820 5 6 -0.000037597 -0.000039393 -0.000071710 6 6 -0.000014183 -0.000138474 0.000018928 7 1 0.000003575 -0.000010856 0.000014858 8 1 0.000014070 -0.000010362 0.000009237 9 1 -0.000012140 0.000015290 0.000009486 10 1 -0.000004647 0.000017911 0.000006303 11 1 0.000009937 0.000008644 -0.000013486 12 1 0.000001616 -0.000000975 -0.000001041 13 1 0.000024131 0.000040207 0.000026488 14 1 -0.000003561 -0.000015503 -0.000007171 15 1 0.000000458 0.000066602 0.000024679 16 1 0.000003567 0.000061039 -0.000023716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138474 RMS 0.000032198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085054 RMS 0.000022775 Search for a local minimum. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.38D-06 DEPred=-8.62D-07 R= 1.60D+00 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D+00 7.1540D-02 Trust test= 1.60D+00 RLast= 2.38D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00132 0.00331 0.00637 0.01739 0.01977 Eigenvalues --- 0.02295 0.02584 0.02771 0.03615 0.03755 Eigenvalues --- 0.05219 0.05352 0.05833 0.05870 0.07472 Eigenvalues --- 0.08848 0.10119 0.11576 0.11927 0.12801 Eigenvalues --- 0.15239 0.15929 0.16056 0.16141 0.18260 Eigenvalues --- 0.19270 0.21718 0.23435 0.27133 0.29685 Eigenvalues --- 0.33367 0.35341 0.35504 0.35748 0.36554 Eigenvalues --- 0.36922 0.37197 0.37253 0.37341 0.44752 Eigenvalues --- 0.59882 0.610841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.44696152D-07. DIIS coeffs: 2.44254 -2.22034 0.61265 0.30128 -0.13612 Iteration 1 RMS(Cart)= 0.00242124 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90904 -0.00002 0.00007 -0.00027 -0.00020 2.90883 R2 2.86251 0.00000 0.00013 -0.00008 0.00005 2.86256 R3 2.05534 0.00001 0.00005 -0.00003 0.00003 2.05537 R4 2.05327 -0.00001 0.00002 -0.00003 -0.00002 2.05325 R5 2.86256 0.00002 -0.00009 0.00011 0.00002 2.86258 R6 2.05332 -0.00002 -0.00003 -0.00002 -0.00005 2.05327 R7 2.05527 0.00001 0.00006 0.00001 0.00007 2.05534 R8 2.48660 -0.00003 0.00004 -0.00007 -0.00003 2.48657 R9 3.98987 0.00001 0.00042 -0.00006 0.00036 3.99022 R10 2.03557 -0.00001 -0.00005 0.00000 -0.00005 2.03552 R11 2.02874 0.00000 -0.00004 0.00001 -0.00003 2.02871 R12 2.02574 -0.00002 -0.00005 -0.00007 -0.00012 2.02562 R13 2.48661 -0.00003 0.00007 -0.00009 -0.00003 2.48658 R14 2.03550 0.00000 0.00001 0.00001 0.00002 2.03552 R15 5.96798 -0.00006 0.00175 0.00057 0.00232 5.97030 R16 2.02871 0.00000 -0.00001 -0.00002 -0.00003 2.02868 R17 2.02566 0.00001 0.00004 0.00002 0.00006 2.02571 A1 2.03262 -0.00005 -0.00028 -0.00011 -0.00039 2.03224 A2 1.88482 0.00002 -0.00014 0.00007 -0.00007 1.88475 A3 1.90914 0.00000 0.00029 -0.00019 0.00010 1.90924 A4 1.87287 0.00001 0.00019 0.00002 0.00021 1.87308 A5 1.90512 0.00003 0.00003 0.00018 0.00021 1.90534 A6 1.85041 0.00000 -0.00008 0.00004 -0.00004 1.85037 A7 2.03168 0.00001 0.00010 0.00017 0.00027 2.03195 A8 1.90969 -0.00002 0.00020 -0.00035 -0.00015 1.90954 A9 1.88468 0.00000 0.00003 -0.00013 -0.00011 1.88458 A10 1.90530 0.00001 0.00002 0.00013 0.00014 1.90544 A11 1.87333 -0.00001 -0.00021 0.00007 -0.00015 1.87318 A12 1.85038 0.00001 -0.00016 0.00012 -0.00004 1.85034 A13 2.21940 -0.00004 -0.00065 0.00005 -0.00060 2.21880 A14 1.98911 0.00002 0.00024 0.00002 0.00026 1.98936 A15 2.07450 0.00002 0.00040 -0.00006 0.00034 2.07484 A16 2.11467 -0.00001 0.00021 0.00004 0.00025 2.11493 A17 2.13955 0.00003 -0.00056 0.00001 -0.00055 2.13900 A18 2.02884 -0.00001 0.00035 -0.00005 0.00030 2.02914 A19 2.21832 0.00003 0.00023 0.00008 0.00030 2.21862 A20 1.98970 -0.00002 -0.00021 0.00003 -0.00018 1.98952 A21 2.07501 -0.00001 -0.00003 -0.00011 -0.00014 2.07487 A22 1.16525 -0.00008 -0.00301 -0.00059 -0.00361 1.16164 A23 2.11495 0.00001 0.00001 -0.00001 0.00001 2.11495 A24 2.13863 0.00003 -0.00010 0.00015 0.00005 2.13869 A25 2.22691 0.00005 -0.00039 -0.00016 -0.00055 2.22637 A26 1.36895 0.00009 0.00359 0.00098 0.00457 1.37352 A27 2.02945 -0.00003 0.00010 -0.00014 -0.00005 2.02941 A28 1.75376 0.00001 0.00082 -0.00039 0.00043 1.75420 D1 1.32646 0.00001 -0.00074 -0.00071 -0.00145 1.32502 D2 -0.84316 0.00000 -0.00100 -0.00072 -0.00172 -0.84488 D3 -2.84966 0.00001 -0.00093 -0.00061 -0.00154 -2.85120 D4 -2.84952 0.00000 -0.00079 -0.00070 -0.00148 -2.85101 D5 1.26404 -0.00001 -0.00105 -0.00071 -0.00176 1.26228 D6 -0.74246 0.00000 -0.00098 -0.00060 -0.00158 -0.74404 D7 -0.84319 0.00001 -0.00081 -0.00071 -0.00152 -0.84471 D8 -3.01281 0.00000 -0.00107 -0.00072 -0.00179 -3.01460 D9 1.26387 0.00000 -0.00100 -0.00061 -0.00161 1.26226 D10 -0.02764 0.00001 0.00012 0.00039 0.00051 -0.02714 D11 3.09312 0.00001 -0.00027 0.00082 0.00055 3.09367 D12 -2.14119 0.00002 0.00034 0.00035 0.00069 -2.14050 D13 0.97957 0.00001 -0.00005 0.00078 0.00073 0.98030 D14 2.14406 0.00000 0.00032 0.00020 0.00052 2.14458 D15 -1.01836 0.00000 -0.00007 0.00063 0.00056 -1.01780 D16 -0.03765 0.00002 0.00478 0.00107 0.00585 -0.03180 D17 3.08477 0.00000 0.00381 0.00105 0.00485 3.08962 D18 2.13422 0.00001 0.00514 0.00084 0.00597 2.14020 D19 -1.02655 0.00000 0.00416 0.00082 0.00498 -1.02157 D20 -2.15075 0.00002 0.00485 0.00108 0.00592 -2.14482 D21 0.97167 0.00000 0.00387 0.00106 0.00493 0.97659 D22 3.11852 -0.00001 -0.00013 0.00008 -0.00006 3.11847 D23 -0.04060 0.00000 -0.00062 0.00035 -0.00028 -0.04088 D24 -0.00133 -0.00001 0.00028 -0.00038 -0.00010 -0.00143 D25 3.12273 0.00000 -0.00021 -0.00011 -0.00032 3.12241 D26 -0.83404 -0.00003 0.00038 -0.00051 -0.00014 -0.83418 D27 2.29082 -0.00002 -0.00009 -0.00025 -0.00035 2.29047 D28 -1.04913 -0.00003 -0.00315 -0.00074 -0.00389 -1.05302 D29 3.12088 -0.00005 -0.00135 -0.00028 -0.00164 3.11924 D30 -0.04010 -0.00001 -0.00079 -0.00002 -0.00081 -0.04090 D31 2.11247 -0.00001 -0.00213 -0.00072 -0.00285 2.10962 D32 -0.00070 -0.00003 -0.00033 -0.00026 -0.00060 -0.00130 D33 3.12151 0.00001 0.00023 0.00000 0.00023 3.12174 D34 2.07398 0.00003 0.00205 0.00055 0.00260 2.07658 D35 -2.24811 -0.00002 0.00016 0.00018 0.00033 -2.24778 D36 -0.25179 0.00001 0.00292 0.00072 0.00364 -0.24815 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011984 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-2.113390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740130 0.018460 0.732560 2 6 0 0.771658 -0.270632 0.714429 3 6 0 -1.595954 -0.807013 -0.205941 4 6 0 -1.185509 -1.724398 -1.055271 5 6 0 1.548165 0.275017 -0.466228 6 6 0 1.066582 0.940389 -1.494234 7 1 0 -1.103816 -0.158247 1.742260 8 1 0 -0.908101 1.073353 0.533697 9 1 0 0.935152 -1.342522 0.784429 10 1 0 1.206349 0.158633 1.614279 11 1 0 -2.651172 -0.605427 -0.127644 12 1 0 -1.881831 -2.269671 -1.663807 13 1 0 -0.149004 -1.960176 -1.193339 14 1 0 2.608745 0.094129 -0.414213 15 1 0 1.710705 1.302484 -2.272992 16 1 0 0.019793 1.137800 -1.614072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539287 0.000000 3 C 1.514802 2.596223 0.000000 4 C 2.536190 3.012603 1.315835 0.000000 5 C 2.595998 1.514810 3.335270 3.437674 0.000000 6 C 3.012104 2.536089 3.435435 3.516489 1.315842 7 H 1.087653 2.141604 2.111536 3.207130 3.478238 8 H 1.086535 2.158830 2.134474 3.229425 2.769555 9 H 2.159058 1.086544 2.770216 2.833289 2.134563 10 H 2.141462 1.087637 3.478300 4.048863 2.111609 11 H 2.186611 3.540754 1.077150 2.064160 4.303981 12 H 3.504511 4.085727 2.084818 1.073547 4.435595 13 H 2.823741 2.709567 2.097237 1.071913 2.899165 14 H 3.540591 2.186727 4.305222 4.256097 1.077152 15 H 4.085174 3.504453 4.433584 4.362672 2.084827 16 H 2.708706 2.823279 2.894093 3.155502 2.097108 6 7 8 9 10 6 C 0.000000 7 H 4.048768 0.000000 8 H 2.833647 1.736596 0.000000 9 H 3.228198 2.545061 3.049081 0.000000 10 H 3.208353 2.335306 2.544655 1.736567 0.000000 11 H 4.251919 2.467960 2.508779 3.773182 4.300995 12 H 4.361924 4.082244 4.117400 3.845628 5.116577 13 H 3.159345 3.574403 3.572278 2.338472 3.769489 14 H 2.064187 4.300835 3.771687 2.510304 2.466913 15 H 1.073532 5.116396 3.845536 4.116474 4.083338 16 H 1.071960 3.769244 2.340524 3.569690 3.576162 11 12 13 14 15 11 H 0.000000 12 H 2.391943 0.000000 13 H 3.038404 1.822037 0.000000 14 H 5.313966 5.226309 3.525959 0.000000 15 H 5.221936 5.102716 3.907571 2.391998 0.000000 16 H 3.518859 3.902500 3.130968 3.038352 1.822218 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 -0.573493 1.021360 -0.512910 2 6 0 0.574478 1.021301 0.512550 3 6 0 -1.632168 -0.048223 -0.340212 4 6 0 -1.663274 -0.994773 0.573297 5 6 0 1.633186 -0.048140 0.339114 6 6 0 1.661481 -0.997098 -0.571994 7 1 0 -1.074551 1.985053 -0.456135 8 1 0 -0.161123 0.956468 -1.516054 9 1 0 0.162415 0.956136 1.515813 10 1 0 1.075317 1.985095 0.455851 11 1 0 -2.440055 0.016822 -1.049678 12 1 0 -2.475776 -1.694838 0.620752 13 1 0 -0.882851 -1.124205 1.296610 14 1 0 2.443261 0.018823 1.045904 15 1 0 2.473773 -1.697341 -0.620081 16 1 0 0.878330 -1.128578 -1.292054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979284 2.5933106 2.1637986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7381032842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687715772 A.U. after 9 cycles Convg = 0.2757D-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 -0.000034147 0.000043249 -0.000005310 2 6 0.000030187 -0.000023052 0.000023114 3 6 -0.000009104 -0.000015774 -0.000003287 4 6 0.000016544 0.000068860 0.000030531 5 6 0.000009146 -0.000015043 -0.000032349 6 6 -0.000066457 -0.000108042 0.000055519 7 1 -0.000002577 -0.000010643 0.000001073 8 1 -0.000002017 -0.000010332 -0.000000099 9 1 0.000001048 0.000012161 -0.000002921 10 1 0.000009863 0.000008523 -0.000003415 11 1 -0.000002546 -0.000000725 -0.000010012 12 1 -0.000001091 -0.000002167 -0.000005190 13 1 0.000041896 -0.000017740 -0.000015963 14 1 -0.000003002 -0.000003490 -0.000000190 15 1 -0.000000678 0.000026538 -0.000004934 16 1 0.000012936 0.000047677 -0.000026566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108042 RMS 0.000028428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050954 RMS 0.000015423 Search for a local minimum. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -8.46D-07 DEPred=-2.11D-07 R= 4.00D+00 Trust test= 4.00D+00 RLast= 1.71D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00138 0.00258 0.00580 0.01583 0.01971 Eigenvalues --- 0.02307 0.02432 0.02741 0.03561 0.03741 Eigenvalues --- 0.04992 0.05226 0.05522 0.05868 0.07365 Eigenvalues --- 0.08867 0.10148 0.11527 0.11821 0.12336 Eigenvalues --- 0.14428 0.15971 0.16066 0.16223 0.18948 Eigenvalues --- 0.20188 0.21750 0.23531 0.27660 0.29696 Eigenvalues --- 0.33364 0.35395 0.35502 0.35916 0.36546 Eigenvalues --- 0.37109 0.37181 0.37238 0.37331 0.44754 Eigenvalues --- 0.59891 0.609771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.78282971D-08. DIIS coeffs: 1.41814 -0.20574 -0.56931 0.43991 -0.08300 Iteration 1 RMS(Cart)= 0.00116721 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90883 0.00004 0.00003 0.00009 0.00012 2.90895 R2 2.86256 -0.00001 0.00007 -0.00002 0.00005 2.86261 R3 2.05537 0.00000 0.00003 -0.00002 0.00001 2.05537 R4 2.05325 -0.00001 -0.00004 0.00002 -0.00003 2.05323 R5 2.86258 0.00000 0.00003 -0.00003 -0.00001 2.86257 R6 2.05327 -0.00001 -0.00006 0.00001 -0.00005 2.05322 R7 2.05534 0.00000 0.00003 0.00000 0.00003 2.05537 R8 2.48657 -0.00001 -0.00003 0.00001 -0.00002 2.48655 R9 3.99022 0.00000 0.00021 -0.00006 0.00015 3.99038 R10 2.03552 0.00000 -0.00003 0.00001 -0.00002 2.03550 R11 2.02871 0.00000 0.00001 0.00000 0.00001 2.02872 R12 2.02562 0.00002 -0.00006 0.00005 -0.00001 2.02562 R13 2.48658 -0.00001 -0.00003 0.00001 -0.00002 2.48656 R14 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 R15 5.97030 -0.00005 -0.00111 -0.00083 -0.00195 5.96835 R16 2.02868 0.00001 0.00002 0.00001 0.00003 2.02871 R17 2.02571 0.00000 0.00003 -0.00003 0.00000 2.02571 A1 2.03224 -0.00003 -0.00026 -0.00003 -0.00028 2.03196 A2 1.88475 0.00001 -0.00002 -0.00002 -0.00004 1.88472 A3 1.90924 0.00001 0.00002 0.00012 0.00014 1.90938 A4 1.87308 0.00000 0.00009 -0.00002 0.00008 1.87316 A5 1.90534 0.00001 0.00012 -0.00003 0.00008 1.90542 A6 1.85037 0.00000 0.00007 -0.00003 0.00005 1.85042 A7 2.03195 -0.00003 0.00003 -0.00005 -0.00003 2.03192 A8 1.90954 0.00001 -0.00008 0.00008 -0.00001 1.90953 A9 1.88458 0.00001 0.00000 0.00009 0.00009 1.88467 A10 1.90544 0.00001 0.00014 -0.00008 0.00005 1.90549 A11 1.87318 0.00000 -0.00014 -0.00001 -0.00016 1.87303 A12 1.85034 0.00000 0.00007 -0.00001 0.00006 1.85040 A13 2.21880 -0.00001 -0.00031 0.00003 -0.00028 2.21852 A14 1.98936 0.00001 0.00016 0.00004 0.00020 1.98956 A15 2.07484 0.00000 0.00015 -0.00007 0.00008 2.07493 A16 2.11493 -0.00002 0.00007 -0.00003 0.00004 2.11497 A17 2.13900 0.00004 -0.00016 0.00008 -0.00007 2.13892 A18 2.02914 -0.00002 0.00008 -0.00005 0.00003 2.02917 A19 2.21862 -0.00001 0.00004 0.00000 0.00003 2.21865 A20 1.98952 0.00000 -0.00005 0.00001 -0.00004 1.98949 A21 2.07487 0.00001 0.00001 -0.00001 0.00000 2.07487 A22 1.16164 -0.00001 -0.00121 -0.00008 -0.00130 1.16034 A23 2.11495 -0.00001 0.00003 -0.00003 0.00001 2.11496 A24 2.13869 0.00004 0.00010 0.00013 0.00023 2.13892 A25 2.22637 0.00000 0.00006 -0.00043 -0.00037 2.22600 A26 1.37352 0.00005 0.00166 0.00056 0.00222 1.37574 A27 2.02941 -0.00003 -0.00012 -0.00010 -0.00023 2.02918 A28 1.75420 -0.00005 0.00060 -0.00002 0.00058 1.75477 D1 1.32502 0.00000 -0.00046 -0.00041 -0.00087 1.32415 D2 -0.84488 0.00000 -0.00060 -0.00032 -0.00091 -0.84579 D3 -2.85120 -0.00001 -0.00063 -0.00039 -0.00103 -2.85222 D4 -2.85101 -0.00001 -0.00053 -0.00046 -0.00099 -2.85200 D5 1.26228 0.00000 -0.00066 -0.00037 -0.00103 1.26125 D6 -0.74404 -0.00001 -0.00070 -0.00045 -0.00115 -0.74518 D7 -0.84471 0.00000 -0.00045 -0.00044 -0.00088 -0.84559 D8 -3.01460 0.00001 -0.00058 -0.00035 -0.00093 -3.01553 D9 1.26226 0.00000 -0.00061 -0.00043 -0.00104 1.26122 D10 -0.02714 0.00000 -0.00045 -0.00009 -0.00053 -0.02767 D11 3.09367 0.00000 -0.00011 -0.00034 -0.00045 3.09322 D12 -2.14050 0.00000 -0.00032 -0.00003 -0.00036 -2.14086 D13 0.98030 0.00001 0.00001 -0.00028 -0.00027 0.98003 D14 2.14458 0.00000 -0.00051 0.00002 -0.00049 2.14409 D15 -1.01780 0.00000 -0.00018 -0.00023 -0.00041 -1.01821 D16 -0.03180 0.00001 0.00225 0.00058 0.00284 -0.02896 D17 3.08962 0.00000 0.00162 0.00060 0.00222 3.09184 D18 2.14020 0.00000 0.00227 0.00058 0.00285 2.14305 D19 -1.02157 0.00000 0.00164 0.00060 0.00224 -1.01933 D20 -2.14482 0.00000 0.00234 0.00052 0.00286 -2.14196 D21 0.97659 0.00000 0.00171 0.00054 0.00225 0.97884 D22 3.11847 0.00000 0.00027 -0.00019 0.00009 3.11855 D23 -0.04088 0.00000 -0.00013 0.00001 -0.00012 -0.04100 D24 -0.00143 0.00000 -0.00008 0.00007 -0.00001 -0.00144 D25 3.12241 0.00000 -0.00048 0.00027 -0.00021 3.12219 D26 -0.83418 0.00000 0.00008 -0.00003 0.00005 -0.83414 D27 2.29047 0.00000 -0.00031 0.00015 -0.00015 2.29032 D28 -1.05302 -0.00003 -0.00164 -0.00050 -0.00214 -1.05517 D29 3.11924 -0.00002 -0.00118 0.00005 -0.00113 3.11811 D30 -0.04090 0.00000 -0.00049 0.00013 -0.00036 -0.04127 D31 2.10962 -0.00002 -0.00098 -0.00052 -0.00150 2.10812 D32 -0.00130 -0.00001 -0.00052 0.00002 -0.00049 -0.00179 D33 3.12174 0.00001 0.00017 0.00011 0.00028 3.12202 D34 2.07658 0.00002 0.00073 0.00000 0.00073 2.07731 D35 -2.24778 0.00000 -0.00003 -0.00002 -0.00006 -2.24783 D36 -0.24815 0.00000 0.00107 0.00021 0.00128 -0.24687 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005876 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-1.518305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740411 0.018611 0.732594 2 6 0 0.771423 -0.270581 0.714516 3 6 0 -1.595950 -0.807223 -0.205889 4 6 0 -1.184806 -1.724291 -1.055209 5 6 0 1.547720 0.273801 -0.466861 6 6 0 1.066429 0.940663 -1.494022 7 1 0 -1.104089 -0.158003 1.742319 8 1 0 -0.908472 1.073439 0.533548 9 1 0 0.934870 -1.342377 0.785662 10 1 0 1.206404 0.159728 1.613748 11 1 0 -2.651281 -0.606234 -0.127682 12 1 0 -1.880664 -2.269982 -1.663907 13 1 0 -0.148105 -1.959228 -1.193213 14 1 0 2.608026 0.091020 -0.415878 15 1 0 1.710577 1.302512 -2.272892 16 1 0 0.019962 1.140323 -1.612921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539351 0.000000 3 C 1.514826 2.596071 0.000000 4 C 2.536027 3.011981 1.315826 0.000000 5 C 2.596028 1.514807 3.334574 3.435874 0.000000 6 C 3.012088 2.536095 3.435500 3.516049 1.315829 7 H 1.087657 2.141635 2.111617 3.207169 3.478365 8 H 1.086520 2.158978 2.134545 3.229210 2.770040 9 H 2.159090 1.086519 2.770309 2.833318 2.134579 10 H 2.141597 1.087655 3.478399 4.048548 2.111502 11 H 2.186762 3.540743 1.077142 2.064196 4.303616 12 H 3.504433 4.085103 2.084837 1.073551 4.433686 13 H 2.823369 2.708596 2.097184 1.071910 2.896521 14 H 3.540659 2.186699 4.303993 4.253196 1.077152 15 H 4.085180 3.504459 4.433578 4.362056 2.084830 16 H 2.708846 2.823527 2.895488 3.157297 2.097227 6 7 8 9 10 6 C 0.000000 7 H 4.048718 0.000000 8 H 2.833532 1.736618 0.000000 9 H 3.229015 2.544659 3.049203 0.000000 10 H 3.207442 2.335779 2.544484 1.736599 0.000000 11 H 4.252192 2.468120 2.509164 3.773140 4.301280 12 H 4.361475 4.082389 4.117333 3.845527 5.116298 13 H 3.158315 3.574307 3.571685 2.338651 3.768780 14 H 2.064173 4.301119 3.772575 2.509536 2.467518 15 H 1.073546 5.116383 3.845517 4.117270 4.082415 16 H 1.071958 3.769188 2.339614 3.571282 3.574997 11 12 13 14 15 11 H 0.000000 12 H 2.392048 0.000000 13 H 3.038394 1.822054 0.000000 14 H 5.313147 5.223050 3.521935 0.000000 15 H 5.222168 5.102018 3.906323 2.391993 0.000000 16 H 3.520217 3.904505 3.132350 3.038425 1.822100 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 -0.573934 1.021423 -0.512863 2 6 0 0.574011 1.021432 0.512722 3 6 0 -1.632174 -0.048616 -0.340114 4 6 0 -1.662197 -0.995435 0.573138 5 6 0 1.632347 -0.048458 0.339805 6 6 0 1.661909 -0.996026 -0.572689 7 1 0 -1.075281 1.984955 -0.455812 8 1 0 -0.161622 0.956853 -1.516036 9 1 0 0.161855 0.956900 1.515960 10 1 0 1.075350 1.984961 0.455586 11 1 0 -2.440466 0.016232 -1.049123 12 1 0 -2.474251 -1.696004 0.620907 13 1 0 -0.881147 -1.124678 1.295804 14 1 0 2.441295 0.017250 1.048002 15 1 0 2.474356 -1.696107 -0.620813 16 1 0 0.880137 -1.126279 -1.294465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2971089 2.5939412 2.1645113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7460618939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687716002 A.U. after 8 cycles Convg = 0.7066D-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 -0.000006971 0.000003738 0.000001845 2 6 0.000001459 0.000001402 0.000008709 3 6 0.000014660 -0.000007189 0.000004707 4 6 0.000001911 0.000060158 0.000007804 5 6 0.000012429 0.000006682 -0.000010568 6 6 -0.000046098 -0.000041203 0.000038199 7 1 -0.000001789 -0.000004238 -0.000003019 8 1 0.000001809 -0.000004055 -0.000000764 9 1 -0.000005971 0.000002183 -0.000002025 10 1 -0.000002913 -0.000000574 0.000001061 11 1 -0.000002667 0.000002068 -0.000002766 12 1 -0.000000719 -0.000002797 -0.000001428 13 1 0.000031327 -0.000028573 -0.000015518 14 1 -0.000001162 0.000002024 -0.000001980 15 1 0.000000191 -0.000013495 -0.000014021 16 1 0.000004506 0.000023869 -0.000010234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060158 RMS 0.000016436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051615 RMS 0.000010580 Search for a local minimum. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -2.30D-07 DEPred=-1.52D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.44D-03 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00128 0.00234 0.00541 0.01543 0.01994 Eigenvalues --- 0.02311 0.02455 0.02749 0.03530 0.03732 Eigenvalues --- 0.04922 0.05231 0.05491 0.06114 0.07494 Eigenvalues --- 0.08857 0.10217 0.11206 0.11712 0.12037 Eigenvalues --- 0.13942 0.15966 0.16120 0.16233 0.18519 Eigenvalues --- 0.18997 0.21750 0.23568 0.27929 0.29554 Eigenvalues --- 0.33365 0.35374 0.35504 0.35813 0.36460 Eigenvalues --- 0.36873 0.37195 0.37212 0.37331 0.44755 Eigenvalues --- 0.59788 0.604971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.54820747D-08. DIIS coeffs: 1.61394 -0.57540 -0.41101 0.59046 -0.21799 Iteration 1 RMS(Cart)= 0.00054024 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90895 -0.00001 0.00007 -0.00008 -0.00001 2.90894 R2 2.86261 -0.00001 0.00001 -0.00004 -0.00003 2.86258 R3 2.05537 0.00000 -0.00001 0.00000 0.00000 2.05537 R4 2.05323 0.00000 -0.00003 0.00001 -0.00002 2.05320 R5 2.86257 0.00000 0.00005 -0.00001 0.00003 2.86260 R6 2.05322 0.00000 -0.00003 0.00001 -0.00002 2.05320 R7 2.05537 0.00000 0.00001 0.00000 0.00001 2.05537 R8 2.48655 -0.00001 -0.00002 0.00001 -0.00001 2.48654 R9 3.99038 0.00000 0.00001 0.00001 0.00002 3.99040 R10 2.03550 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.02872 0.00000 0.00002 0.00000 0.00002 2.02873 R12 2.02562 0.00001 0.00001 0.00000 0.00002 2.02563 R13 2.48656 0.00000 -0.00003 0.00001 -0.00002 2.48654 R14 2.03552 0.00000 0.00000 0.00000 -0.00001 2.03552 R15 5.96835 -0.00003 -0.00160 -0.00079 -0.00239 5.96596 R16 2.02871 0.00001 0.00002 0.00000 0.00003 2.02874 R17 2.02571 0.00000 -0.00002 0.00001 0.00000 2.02570 A1 2.03196 -0.00001 -0.00013 -0.00002 -0.00015 2.03181 A2 1.88472 0.00001 -0.00001 0.00004 0.00003 1.88475 A3 1.90938 0.00000 0.00004 -0.00003 0.00000 1.90938 A4 1.87316 0.00000 0.00000 0.00003 0.00003 1.87319 A5 1.90542 0.00000 0.00006 -0.00002 0.00003 1.90545 A6 1.85042 0.00000 0.00006 0.00001 0.00006 1.85048 A7 2.03192 -0.00002 -0.00001 -0.00004 -0.00005 2.03187 A8 1.90953 0.00000 -0.00008 -0.00002 -0.00010 1.90943 A9 1.88467 0.00000 0.00003 0.00000 0.00003 1.88470 A10 1.90549 0.00001 0.00003 -0.00001 0.00002 1.90551 A11 1.87303 0.00001 -0.00004 0.00009 0.00005 1.87307 A12 1.85040 0.00000 0.00008 -0.00002 0.00007 1.85046 A13 2.21852 0.00001 0.00000 -0.00003 -0.00003 2.21848 A14 1.98956 0.00000 0.00006 -0.00001 0.00005 1.98962 A15 2.07493 -0.00001 -0.00006 0.00004 -0.00002 2.07491 A16 2.11497 -0.00001 -0.00003 0.00000 -0.00004 2.11493 A17 2.13892 0.00003 0.00012 -0.00001 0.00011 2.13903 A18 2.02917 -0.00001 -0.00008 0.00001 -0.00007 2.02910 A19 2.21865 -0.00001 -0.00002 -0.00001 -0.00002 2.21863 A20 1.98949 0.00001 0.00002 0.00001 0.00003 1.98952 A21 2.07487 0.00000 -0.00001 0.00000 -0.00001 2.07486 A22 1.16034 0.00001 -0.00014 0.00000 -0.00014 1.16020 A23 2.11496 -0.00001 0.00000 -0.00002 -0.00002 2.11494 A24 2.13892 0.00002 0.00020 -0.00003 0.00017 2.13909 A25 2.22600 -0.00002 -0.00022 -0.00027 -0.00049 2.22550 A26 1.37574 0.00002 0.00067 0.00015 0.00082 1.37655 A27 2.02918 -0.00001 -0.00020 0.00004 -0.00015 2.02903 A28 1.75477 -0.00005 0.00023 -0.00015 0.00008 1.75485 D1 1.32415 -0.00001 -0.00037 -0.00034 -0.00071 1.32344 D2 -0.84579 0.00000 -0.00033 -0.00028 -0.00061 -0.84641 D3 -2.85222 -0.00001 -0.00041 -0.00025 -0.00066 -2.85288 D4 -2.85200 -0.00001 -0.00046 -0.00028 -0.00074 -2.85274 D5 1.26125 0.00000 -0.00042 -0.00022 -0.00064 1.26060 D6 -0.74518 0.00000 -0.00050 -0.00019 -0.00069 -0.74587 D7 -0.84559 0.00000 -0.00038 -0.00027 -0.00065 -0.84624 D8 -3.01553 0.00000 -0.00034 -0.00021 -0.00055 -3.01608 D9 1.26122 0.00000 -0.00041 -0.00018 -0.00059 1.26063 D10 -0.02767 0.00000 -0.00047 0.00019 -0.00027 -0.02795 D11 3.09322 0.00001 -0.00042 0.00031 -0.00010 3.09311 D12 -2.14086 0.00000 -0.00037 0.00013 -0.00024 -2.14110 D13 0.98003 0.00000 -0.00032 0.00025 -0.00007 0.97996 D14 2.14409 0.00000 -0.00047 0.00012 -0.00035 2.14374 D15 -1.01821 0.00000 -0.00042 0.00023 -0.00018 -1.01839 D16 -0.02896 0.00000 0.00079 0.00008 0.00086 -0.02810 D17 3.09184 0.00000 0.00064 0.00017 0.00080 3.09265 D18 2.14305 -0.00001 0.00069 0.00001 0.00071 2.14375 D19 -1.01933 -0.00001 0.00054 0.00010 0.00065 -1.01869 D20 -2.14196 0.00000 0.00078 0.00003 0.00082 -2.14115 D21 0.97884 0.00000 0.00063 0.00013 0.00076 0.97960 D22 3.11855 0.00000 -0.00004 0.00011 0.00007 3.11862 D23 -0.04100 0.00001 0.00008 0.00003 0.00011 -0.04090 D24 -0.00144 0.00000 -0.00010 -0.00001 -0.00011 -0.00154 D25 3.12219 0.00000 0.00002 -0.00009 -0.00007 3.12212 D26 -0.83414 0.00000 -0.00001 -0.00024 -0.00024 -0.83438 D27 2.29032 0.00000 0.00011 -0.00032 -0.00021 2.29011 D28 -1.05517 -0.00002 -0.00070 -0.00012 -0.00082 -1.05599 D29 3.11811 0.00001 -0.00038 0.00020 -0.00018 3.11792 D30 -0.04127 0.00001 -0.00003 0.00013 0.00009 -0.04117 D31 2.10812 -0.00002 -0.00055 -0.00022 -0.00076 2.10736 D32 -0.00179 0.00001 -0.00023 0.00010 -0.00012 -0.00192 D33 3.12202 0.00001 0.00012 0.00003 0.00016 3.12217 D34 2.07731 0.00000 -0.00011 0.00019 0.00008 2.07739 D35 -2.24783 0.00000 -0.00018 0.00021 0.00004 -2.24780 D36 -0.24687 0.00000 0.00005 0.00034 0.00039 -0.24647 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002005 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-4.671214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740483 0.018660 0.732818 2 6 0 0.771356 -0.270477 0.714770 3 6 0 -1.595761 -0.807176 -0.205874 4 6 0 -1.184297 -1.723877 -1.055424 5 6 0 1.547467 0.273308 -0.467026 6 6 0 1.066097 0.940337 -1.494029 7 1 0 -1.104237 -0.158121 1.742484 8 1 0 -0.908574 1.073485 0.533842 9 1 0 0.934746 -1.342236 0.786410 10 1 0 1.206424 0.160301 1.613739 11 1 0 -2.651151 -0.606454 -0.127770 12 1 0 -1.879992 -2.269576 -1.664318 13 1 0 -0.147541 -1.958581 -1.193480 14 1 0 2.607692 0.089959 -0.416494 15 1 0 1.710144 1.301860 -2.273155 16 1 0 0.019740 1.140766 -1.612580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539345 0.000000 3 C 1.514810 2.595934 0.000000 4 C 2.535984 3.011733 1.315818 0.000000 5 C 2.595994 1.514824 3.333995 3.434747 0.000000 6 C 3.011987 2.536086 3.434914 3.514922 1.315818 7 H 1.087655 2.141651 2.111627 3.207225 3.478447 8 H 1.086509 2.158966 2.134548 3.229090 2.770227 9 H 2.159005 1.086506 2.770267 2.833434 2.134598 10 H 2.141618 1.087657 3.478397 4.048469 2.111555 11 H 2.186786 3.540665 1.077143 2.064179 4.303192 12 H 3.504393 4.084863 2.084816 1.073560 4.432520 13 H 2.823417 2.708410 2.097245 1.071918 2.895188 14 H 3.540661 2.186733 4.303281 4.251754 1.077148 15 H 4.085101 3.504463 4.432910 4.360704 2.084822 16 H 2.708866 2.823666 2.895366 3.156945 2.097314 6 7 8 9 10 6 C 0.000000 7 H 4.048700 0.000000 8 H 2.833605 1.736650 0.000000 9 H 3.229209 2.544338 3.049152 0.000000 10 H 3.207236 2.336048 2.544268 1.736634 0.000000 11 H 4.251724 2.468156 2.509283 3.773030 4.301355 12 H 4.360273 4.082442 4.117234 3.845618 5.116241 13 H 3.157051 3.574465 3.571587 2.339058 3.768734 14 H 2.064155 4.301296 3.772876 2.509364 2.467863 15 H 1.073561 5.116409 3.845656 4.117453 4.082258 16 H 1.071956 3.769202 2.339534 3.571790 3.574725 11 12 13 14 15 11 H 0.000000 12 H 2.391995 0.000000 13 H 3.038428 1.822030 0.000000 14 H 5.312606 5.221473 3.520161 0.000000 15 H 5.221612 5.100482 3.904762 2.391963 0.000000 16 H 3.520099 3.904112 3.132024 3.038472 1.822025 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 -0.574148 1.021649 -0.512731 2 6 0 0.573949 1.021679 0.512674 3 6 0 -1.632010 -0.048726 -0.339884 4 6 0 -1.661339 -0.995839 0.573074 5 6 0 1.631956 -0.048576 0.339857 6 6 0 1.661512 -0.995841 -0.572938 7 1 0 -1.075736 1.985036 -0.455391 8 1 0 -0.161985 0.957327 -1.515969 9 1 0 0.161841 0.957457 1.515938 10 1 0 1.075517 1.985073 0.455230 11 1 0 -2.440572 0.015995 -1.048599 12 1 0 -2.473158 -1.696690 0.620919 13 1 0 -0.880017 -1.125115 1.295454 14 1 0 2.440671 0.016598 1.048363 15 1 0 2.473802 -1.696128 -0.621055 16 1 0 0.880117 -1.125629 -1.295203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2959665 2.5950356 2.1650610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7555216047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687716102 A.U. after 7 cycles Convg = 0.6692D-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 0.000005411 -0.000006921 -0.000001146 2 6 -0.000004660 0.000007792 -0.000000204 3 6 0.000007238 0.000004416 -0.000002607 4 6 -0.000006523 0.000027466 -0.000005325 5 6 0.000004353 0.000003070 0.000010606 6 6 -0.000027734 0.000003158 0.000012462 7 1 0.000000723 0.000001266 -0.000001188 8 1 -0.000005056 0.000002868 0.000000162 9 1 0.000003404 -0.000004266 -0.000001349 10 1 -0.000000479 -0.000003603 -0.000000806 11 1 -0.000001509 0.000000235 0.000002337 12 1 0.000000495 0.000000330 0.000001279 13 1 0.000022116 -0.000018609 -0.000006756 14 1 0.000000649 0.000001672 -0.000000169 15 1 0.000000373 -0.000025319 -0.000009349 16 1 0.000001200 0.000006445 0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027734 RMS 0.000009006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032318 RMS 0.000007040 Search for a local minimum. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -9.91D-08 DEPred=-4.67D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.01D-03 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00130 0.00220 0.00461 0.01457 0.01994 Eigenvalues --- 0.02248 0.02508 0.02736 0.03559 0.03695 Eigenvalues --- 0.04982 0.05280 0.05360 0.05846 0.07476 Eigenvalues --- 0.08827 0.09596 0.10261 0.11607 0.12168 Eigenvalues --- 0.12969 0.15268 0.16002 0.16159 0.16273 Eigenvalues --- 0.18983 0.21666 0.23233 0.28005 0.29708 Eigenvalues --- 0.33344 0.35322 0.35507 0.35752 0.36487 Eigenvalues --- 0.36902 0.37191 0.37209 0.37339 0.44747 Eigenvalues --- 0.59768 0.604471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.50490153D-08. DIIS coeffs: 2.63103 -1.82263 -0.11886 0.53576 -0.22530 Iteration 1 RMS(Cart)= 0.00061705 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90894 -0.00001 -0.00005 0.00001 -0.00004 2.90890 R2 2.86258 0.00000 -0.00009 0.00006 -0.00003 2.86254 R3 2.05537 0.00000 -0.00002 0.00000 -0.00001 2.05536 R4 2.05320 0.00000 0.00001 0.00001 0.00001 2.05322 R5 2.86260 -0.00001 -0.00001 -0.00002 -0.00004 2.86256 R6 2.05320 0.00000 0.00000 0.00001 0.00002 2.05322 R7 2.05537 0.00000 -0.00001 0.00000 -0.00001 2.05537 R8 2.48654 0.00000 0.00001 -0.00001 0.00000 2.48653 R9 3.99040 0.00000 -0.00008 0.00008 0.00000 3.99040 R10 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03551 R11 2.02873 0.00000 0.00001 -0.00001 0.00001 2.02874 R12 2.02563 0.00001 0.00005 0.00000 0.00004 2.02568 R13 2.48654 0.00000 0.00000 -0.00001 -0.00001 2.48653 R14 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03551 R15 5.96596 -0.00001 -0.00150 -0.00094 -0.00244 5.96353 R16 2.02874 0.00000 0.00003 -0.00002 0.00001 2.02874 R17 2.02570 0.00000 -0.00001 -0.00001 -0.00001 2.02569 A1 2.03181 0.00000 -0.00005 0.00000 -0.00005 2.03176 A2 1.88475 0.00000 0.00007 -0.00004 0.00003 1.88478 A3 1.90938 0.00000 0.00001 0.00002 0.00002 1.90940 A4 1.87319 0.00000 0.00001 0.00002 0.00003 1.87322 A5 1.90545 0.00000 -0.00005 0.00003 -0.00002 1.90543 A6 1.85048 0.00000 0.00002 -0.00003 -0.00001 1.85048 A7 2.03187 -0.00001 -0.00012 0.00003 -0.00009 2.03177 A8 1.90943 0.00001 -0.00004 0.00002 -0.00002 1.90941 A9 1.88470 0.00000 0.00008 0.00000 0.00008 1.88478 A10 1.90551 0.00000 -0.00007 -0.00002 -0.00009 1.90541 A11 1.87307 0.00001 0.00015 -0.00002 0.00013 1.87320 A12 1.85046 0.00000 0.00002 0.00000 0.00002 1.85048 A13 2.21848 0.00001 0.00010 -0.00004 0.00005 2.21854 A14 1.98962 -0.00001 -0.00002 0.00001 -0.00001 1.98961 A15 2.07491 0.00000 -0.00008 0.00003 -0.00005 2.07486 A16 2.11493 -0.00001 -0.00008 0.00003 -0.00006 2.11487 A17 2.13903 0.00001 0.00021 -0.00008 0.00013 2.13916 A18 2.02910 0.00000 -0.00012 0.00005 -0.00007 2.02903 A19 2.21863 -0.00001 -0.00005 -0.00002 -0.00007 2.21856 A20 1.98952 0.00000 0.00006 0.00001 0.00007 1.98958 A21 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 A22 1.16020 0.00001 0.00010 0.00011 0.00021 1.16041 A23 2.11494 -0.00001 -0.00005 -0.00002 -0.00007 2.11487 A24 2.13909 0.00001 0.00013 -0.00004 0.00010 2.13919 A25 2.22550 -0.00002 -0.00089 -0.00008 -0.00097 2.22453 A26 1.37655 0.00000 0.00063 -0.00013 0.00050 1.37705 A27 2.02903 0.00000 -0.00009 0.00006 -0.00003 2.02900 A28 1.75485 -0.00003 -0.00048 0.00019 -0.00029 1.75456 D1 1.32344 -0.00001 -0.00083 -0.00008 -0.00091 1.32253 D2 -0.84641 0.00000 -0.00060 -0.00009 -0.00069 -0.84710 D3 -2.85288 0.00000 -0.00065 -0.00010 -0.00075 -2.85363 D4 -2.85274 0.00000 -0.00080 -0.00008 -0.00088 -2.85362 D5 1.26060 0.00000 -0.00057 -0.00009 -0.00066 1.25994 D6 -0.74587 0.00000 -0.00062 -0.00010 -0.00072 -0.74659 D7 -0.84624 0.00000 -0.00073 -0.00013 -0.00086 -0.84710 D8 -3.01608 0.00000 -0.00050 -0.00014 -0.00064 -3.01672 D9 1.26063 0.00000 -0.00055 -0.00015 -0.00070 1.25993 D10 -0.02795 0.00000 0.00021 -0.00010 0.00011 -0.02783 D11 3.09311 0.00000 0.00030 -0.00015 0.00015 3.09326 D12 -2.14110 0.00000 0.00015 -0.00007 0.00008 -2.14102 D13 0.97996 0.00000 0.00024 -0.00012 0.00012 0.98007 D14 2.14374 0.00000 0.00014 -0.00006 0.00009 2.14383 D15 -1.01839 0.00000 0.00023 -0.00011 0.00013 -1.01826 D16 -0.02810 0.00000 0.00045 -0.00009 0.00036 -0.02774 D17 3.09265 0.00000 0.00071 -0.00004 0.00067 3.09332 D18 2.14375 0.00000 0.00025 -0.00007 0.00018 2.14393 D19 -1.01869 0.00000 0.00050 -0.00001 0.00049 -1.01820 D20 -2.14115 0.00000 0.00032 -0.00009 0.00023 -2.14092 D21 0.97960 0.00000 0.00057 -0.00004 0.00053 0.98013 D22 3.11862 0.00000 0.00007 -0.00007 0.00000 3.11862 D23 -0.04090 0.00001 0.00015 0.00002 0.00017 -0.04073 D24 -0.00154 0.00000 -0.00003 -0.00001 -0.00004 -0.00158 D25 3.12212 0.00001 0.00006 0.00008 0.00013 3.12225 D26 -0.83438 0.00000 -0.00036 -0.00009 -0.00045 -0.83483 D27 2.29011 0.00000 -0.00028 -0.00001 -0.00029 2.28982 D28 -1.05599 -0.00001 -0.00052 0.00004 -0.00048 -1.05647 D29 3.11792 0.00001 0.00048 0.00009 0.00057 3.11849 D30 -0.04117 0.00000 0.00040 0.00000 0.00040 -0.04078 D31 2.10736 -0.00001 -0.00079 -0.00001 -0.00080 2.10656 D32 -0.00192 0.00001 0.00021 0.00003 0.00024 -0.00167 D33 3.12217 0.00000 0.00013 -0.00006 0.00008 3.12225 D34 2.07739 0.00000 0.00012 -0.00001 0.00011 2.07750 D35 -2.24780 0.00000 0.00026 0.00004 0.00031 -2.24749 D36 -0.24647 0.00000 0.00051 0.00001 0.00052 -0.24595 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-2.434807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740471 0.018660 0.733112 2 6 0 0.771384 -0.270280 0.715142 3 6 0 -1.595458 -0.806938 -0.206026 4 6 0 -1.183791 -1.723337 -1.055799 5 6 0 1.547238 0.273063 -0.467000 6 6 0 1.065590 0.939823 -1.494040 7 1 0 -1.104355 -0.158524 1.742653 8 1 0 -0.908696 1.073537 0.534481 9 1 0 0.934892 -1.342009 0.787090 10 1 0 1.206481 0.160834 1.613930 11 1 0 -2.650883 -0.606303 -0.128111 12 1 0 -1.879394 -2.268841 -1.664979 13 1 0 -0.147018 -1.958147 -1.193725 14 1 0 2.607427 0.089393 -0.416892 15 1 0 1.709413 1.300603 -2.273700 16 1 0 0.019273 1.140643 -1.612224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539322 0.000000 3 C 1.514793 2.595861 0.000000 4 C 2.535999 3.011696 1.315816 0.000000 5 C 2.595881 1.514803 3.333324 3.433776 0.000000 6 C 3.011744 2.536018 3.433851 3.513430 1.315813 7 H 1.087648 2.141650 2.111629 3.207224 3.478473 8 H 1.086517 2.158970 2.134521 3.229113 2.770439 9 H 2.158975 1.086515 2.770425 2.833808 2.134517 10 H 2.141653 1.087653 3.478461 4.048575 2.111630 11 H 2.186770 3.540607 1.077147 2.064153 4.302598 12 H 3.504376 4.084831 2.084784 1.073564 4.431505 13 H 2.823589 2.708529 2.097334 1.071941 2.894292 14 H 3.540612 2.186760 4.302571 4.250591 1.077147 15 H 4.084877 3.504389 4.431611 4.358683 2.084779 16 H 2.708627 2.823651 2.894447 3.155844 2.097358 6 7 8 9 10 6 C 0.000000 7 H 4.048606 0.000000 8 H 2.833828 1.736645 0.000000 9 H 3.229147 2.544065 3.049178 0.000000 10 H 3.207203 2.336348 2.544054 1.736653 0.000000 11 H 4.250699 2.468201 2.509205 3.773147 4.301450 12 H 4.358632 4.082412 4.117204 3.846020 5.116365 13 H 3.155762 3.574556 3.571828 2.339611 3.768948 14 H 2.064155 4.301444 3.773165 2.509155 2.468196 15 H 1.073564 5.116388 3.846028 4.117245 4.082362 16 H 1.071949 3.769028 2.339652 3.571922 3.574571 11 12 13 14 15 11 H 0.000000 12 H 2.391900 0.000000 13 H 3.038479 1.822016 0.000000 14 H 5.311988 5.220206 3.518928 0.000000 15 H 5.220347 5.098137 3.902836 2.391901 0.000000 16 H 3.519112 3.902859 3.131340 3.038500 1.822007 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 0.574224 1.021983 0.512521 2 6 0 -0.574167 1.021992 -0.512521 3 6 0 1.631701 -0.048741 0.339635 4 6 0 1.660566 -0.996080 -0.573101 5 6 0 -1.631672 -0.048723 -0.339658 6 6 0 -1.660635 -0.996020 0.573114 7 1 0 1.076050 1.985214 0.454769 8 1 0 0.162372 0.958039 1.515919 9 1 0 -0.162326 0.958050 -1.515922 10 1 0 -1.075993 1.985227 -0.454752 11 1 0 2.440445 0.015865 1.048159 12 1 0 2.472210 -1.697141 -0.620910 13 1 0 0.879171 -1.125326 -1.295441 14 1 0 -2.440369 0.015900 -1.048234 15 1 0 -2.472360 -1.696986 0.620954 16 1 0 -0.879297 -1.125305 1.295521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944689 2.5964615 2.1656707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7669861467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687716168 A.U. after 14 cycles Convg = 0.2597D-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 0.000005775 -0.000001016 0.000000656 2 6 -0.000001697 0.000002663 -0.000002259 3 6 -0.000003771 0.000000844 -0.000004159 4 6 -0.000001472 -0.000004128 -0.000002843 5 6 0.000000556 -0.000003270 0.000004570 6 6 -0.000003158 0.000012315 -0.000006336 7 1 0.000000613 0.000000663 0.000004131 8 1 -0.000001393 0.000000043 -0.000000959 9 1 0.000000104 -0.000001333 0.000001043 10 1 -0.000001287 -0.000001491 0.000001325 11 1 0.000000638 0.000002076 0.000001625 12 1 0.000000324 0.000001176 0.000000445 13 1 0.000003687 0.000000133 -0.000000553 14 1 0.000000084 0.000000763 0.000001010 15 1 0.000000195 -0.000006179 -0.000001921 16 1 0.000000804 -0.000003259 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012315 RMS 0.000003122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006284 RMS 0.000001677 Search for a local minimum. Step number 24 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -6.61D-08 DEPred=-2.43D-08 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.00D-03 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00132 0.00232 0.00425 0.01399 0.01907 Eigenvalues --- 0.02209 0.02463 0.02735 0.03184 0.03702 Eigenvalues --- 0.04089 0.05217 0.05369 0.05602 0.07329 Eigenvalues --- 0.08844 0.10239 0.10353 0.11548 0.12064 Eigenvalues --- 0.13039 0.14772 0.15972 0.16219 0.16263 Eigenvalues --- 0.18986 0.21546 0.23195 0.27839 0.29577 Eigenvalues --- 0.33343 0.35320 0.35507 0.35743 0.36318 Eigenvalues --- 0.36889 0.37135 0.37210 0.37318 0.44759 Eigenvalues --- 0.59809 0.604911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.16088 -0.24609 0.03903 0.06470 -0.01852 Iteration 1 RMS(Cart)= 0.00007175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90890 0.00000 -0.00002 0.00000 -0.00001 2.90888 R2 2.86254 0.00000 0.00000 0.00001 0.00001 2.86255 R3 2.05536 0.00000 0.00000 0.00001 0.00001 2.05536 R4 2.05322 0.00000 0.00001 0.00000 0.00000 2.05322 R5 2.86256 0.00000 -0.00001 0.00001 0.00000 2.86256 R6 2.05322 0.00000 0.00001 0.00000 0.00001 2.05322 R7 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R8 2.48653 0.00000 0.00000 0.00001 0.00001 2.48654 R9 3.99040 0.00000 0.00000 0.00003 0.00003 3.99043 R10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R12 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R13 2.48653 0.00001 0.00000 0.00001 0.00001 2.48654 R14 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R15 5.96353 0.00000 -0.00006 -0.00013 -0.00019 5.96334 R16 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R17 2.02569 0.00000 0.00000 0.00000 0.00000 2.02569 A1 2.03176 0.00000 0.00001 0.00000 0.00001 2.03177 A2 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A3 1.90940 0.00000 0.00000 0.00000 0.00000 1.90940 A4 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A5 1.90543 0.00000 -0.00001 -0.00002 -0.00002 1.90540 A6 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85047 A7 2.03177 0.00000 0.00000 -0.00001 -0.00001 2.03176 A8 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A9 1.88478 0.00000 0.00000 -0.00001 0.00000 1.88477 A10 1.90541 0.00000 -0.00002 0.00001 -0.00001 1.90541 A11 1.87320 0.00000 0.00002 0.00001 0.00003 1.87324 A12 1.85048 0.00000 -0.00001 -0.00001 -0.00001 1.85047 A13 2.21854 0.00000 0.00001 -0.00001 0.00000 2.21854 A14 1.98961 0.00000 -0.00001 -0.00001 -0.00002 1.98959 A15 2.07486 0.00000 0.00000 0.00002 0.00002 2.07488 A16 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A17 2.13916 0.00000 0.00000 -0.00001 0.00000 2.13916 A18 2.02903 0.00000 0.00000 0.00000 0.00000 2.02903 A19 2.21856 0.00000 -0.00001 -0.00001 -0.00001 2.21854 A20 1.98958 0.00000 0.00001 0.00000 0.00001 1.98959 A21 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A22 1.16041 0.00000 0.00004 0.00001 0.00005 1.16047 A23 2.11487 0.00000 -0.00001 0.00001 0.00000 2.11487 A24 2.13919 0.00000 -0.00001 -0.00002 -0.00003 2.13916 A25 2.22453 0.00000 -0.00011 -0.00001 -0.00012 2.22441 A26 1.37705 0.00000 -0.00001 -0.00003 -0.00004 1.37702 A27 2.02900 0.00000 0.00002 0.00001 0.00003 2.02903 A28 1.75456 0.00000 -0.00007 0.00003 -0.00004 1.75452 D1 1.32253 0.00000 -0.00007 -0.00001 -0.00008 1.32244 D2 -0.84710 0.00000 -0.00005 -0.00001 -0.00006 -0.84716 D3 -2.85363 0.00000 -0.00005 0.00000 -0.00005 -2.85368 D4 -2.85362 0.00000 -0.00006 0.00000 -0.00006 -2.85368 D5 1.25994 0.00000 -0.00004 0.00000 -0.00004 1.25990 D6 -0.74659 0.00000 -0.00003 0.00001 -0.00002 -0.74661 D7 -0.84710 0.00000 -0.00007 0.00001 -0.00006 -0.84716 D8 -3.01672 0.00000 -0.00005 0.00001 -0.00004 -3.01676 D9 1.25993 0.00000 -0.00004 0.00002 -0.00002 1.25991 D10 -0.02783 0.00000 0.00008 -0.00001 0.00007 -0.02777 D11 3.09326 0.00000 0.00006 0.00000 0.00007 3.09333 D12 -2.14102 0.00000 0.00006 -0.00002 0.00005 -2.14097 D13 0.98007 0.00000 0.00005 0.00000 0.00005 0.98012 D14 2.14383 0.00000 0.00008 -0.00002 0.00006 2.14388 D15 -1.01826 0.00000 0.00006 -0.00001 0.00005 -1.01821 D16 -0.02774 0.00000 -0.00004 0.00000 -0.00004 -0.02778 D17 3.09332 0.00000 0.00003 -0.00003 0.00000 3.09332 D18 2.14393 0.00000 -0.00005 -0.00001 -0.00006 2.14388 D19 -1.01820 0.00000 0.00001 -0.00003 -0.00002 -1.01822 D20 -2.14092 0.00000 -0.00006 0.00000 -0.00006 -2.14098 D21 0.98013 0.00000 0.00001 -0.00003 -0.00002 0.98012 D22 3.11862 0.00000 -0.00001 0.00002 0.00001 3.11863 D23 -0.04073 0.00000 0.00002 -0.00003 -0.00001 -0.04074 D24 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D25 3.12225 0.00000 0.00003 -0.00004 -0.00001 3.12224 D26 -0.83483 0.00000 -0.00006 0.00002 -0.00004 -0.83487 D27 2.28982 0.00000 -0.00003 -0.00003 -0.00006 2.28976 D28 -1.05647 0.00000 0.00002 0.00000 0.00002 -1.05645 D29 3.11849 0.00000 0.00013 0.00000 0.00013 3.11862 D30 -0.04078 0.00000 0.00006 -0.00002 0.00004 -0.04073 D31 2.10656 0.00000 -0.00005 0.00002 -0.00003 2.10653 D32 -0.00167 0.00000 0.00006 0.00003 0.00009 -0.00158 D33 3.12225 0.00000 -0.00001 0.00001 0.00000 3.12225 D34 2.07750 0.00000 0.00003 -0.00001 0.00002 2.07752 D35 -2.24749 0.00000 0.00006 0.00002 0.00007 -2.24741 D36 -0.24595 0.00000 0.00006 0.00001 0.00007 -0.24589 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.147067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5148 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3158 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1116 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0771 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0736 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0719 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0771 -DE/DX = 0.0 ! ! R15 R(6,13) 3.1558 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0736 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9898 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.4007 -DE/DX = 0.0 ! ! A4 A(3,1,7) 107.3276 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.173 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0245 -DE/DX = 0.0 ! ! A7 A(1,2,5) 116.4121 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4013 -DE/DX = 0.0 ! ! A9 A(1,2,10) 107.9897 -DE/DX = 0.0 ! ! A10 A(5,2,9) 109.1721 -DE/DX = 0.0 ! ! A11 A(5,2,10) 107.3266 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.0249 -DE/DX = 0.0 ! ! A13 A(1,3,4) 127.1128 -DE/DX = 0.0 ! ! A14 A(1,3,11) 113.9963 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.8809 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1732 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.5647 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2548 -DE/DX = 0.0 ! ! A19 A(2,5,6) 127.1139 -DE/DX = 0.0 ! ! A20 A(2,5,14) 113.9948 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8813 -DE/DX = 0.0 ! ! A22 A(5,6,13) 66.4869 -DE/DX = 0.0 ! ! A23 A(5,6,15) 121.173 -DE/DX = 0.0 ! ! A24 A(5,6,16) 122.5666 -DE/DX = 0.0 ! ! A25 A(13,6,15) 127.4562 -DE/DX = 0.0 ! ! A26 A(13,6,16) 78.8993 -DE/DX = 0.0 ! ! A27 A(15,6,16) 116.2533 -DE/DX = 0.0 ! ! A28 A(4,13,6) 100.529 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 75.7751 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -48.5351 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -163.5011 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -163.5004 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 72.1894 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -42.7766 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -48.5352 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -172.8455 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 72.1886 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -1.5946 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 177.2309 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -122.6714 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 56.1541 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 122.8322 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -58.3423 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -1.5891 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) 177.234 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) 122.8384 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) -58.3385 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -122.6657 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 56.1575 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 178.684 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -2.3335 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.0905 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 178.8919 -DE/DX = 0.0 ! ! D26 D(3,4,13,6) -47.8323 -DE/DX = 0.0 ! ! D27 D(12,4,13,6) 131.1969 -DE/DX = 0.0 ! ! D28 D(2,5,6,13) -60.5311 -DE/DX = 0.0 ! ! D29 D(2,5,6,15) 178.6763 -DE/DX = 0.0 ! ! D30 D(2,5,6,16) -2.3362 -DE/DX = 0.0 ! ! D31 D(14,5,6,13) 120.6968 -DE/DX = 0.0 ! ! D32 D(14,5,6,15) -0.0958 -DE/DX = 0.0 ! ! D33 D(14,5,6,16) 178.8917 -DE/DX = 0.0 ! ! D34 D(5,6,13,4) 119.0318 -DE/DX = 0.0 ! ! D35 D(15,6,13,4) -128.7714 -DE/DX = 0.0 ! ! D36 D(16,6,13,4) -14.0921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740471 0.018660 0.733112 2 6 0 0.771384 -0.270280 0.715142 3 6 0 -1.595458 -0.806938 -0.206026 4 6 0 -1.183791 -1.723337 -1.055799 5 6 0 1.547238 0.273063 -0.467000 6 6 0 1.065590 0.939823 -1.494040 7 1 0 -1.104355 -0.158524 1.742653 8 1 0 -0.908696 1.073537 0.534481 9 1 0 0.934892 -1.342009 0.787090 10 1 0 1.206481 0.160834 1.613930 11 1 0 -2.650883 -0.606303 -0.128111 12 1 0 -1.879394 -2.268841 -1.664979 13 1 0 -0.147018 -1.958147 -1.193725 14 1 0 2.607427 0.089393 -0.416892 15 1 0 1.709413 1.300603 -2.273700 16 1 0 0.019273 1.140643 -1.612224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539322 0.000000 3 C 1.514793 2.595861 0.000000 4 C 2.535999 3.011696 1.315816 0.000000 5 C 2.595881 1.514803 3.333324 3.433776 0.000000 6 C 3.011744 2.536018 3.433851 3.513430 1.315813 7 H 1.087648 2.141650 2.111629 3.207224 3.478473 8 H 1.086517 2.158970 2.134521 3.229113 2.770439 9 H 2.158975 1.086515 2.770425 2.833808 2.134517 10 H 2.141653 1.087653 3.478461 4.048575 2.111630 11 H 2.186770 3.540607 1.077147 2.064153 4.302598 12 H 3.504376 4.084831 2.084784 1.073564 4.431505 13 H 2.823589 2.708529 2.097334 1.071941 2.894292 14 H 3.540612 2.186760 4.302571 4.250591 1.077147 15 H 4.084877 3.504389 4.431611 4.358683 2.084779 16 H 2.708627 2.823651 2.894447 3.155844 2.097358 6 7 8 9 10 6 C 0.000000 7 H 4.048606 0.000000 8 H 2.833828 1.736645 0.000000 9 H 3.229147 2.544065 3.049178 0.000000 10 H 3.207203 2.336348 2.544054 1.736653 0.000000 11 H 4.250699 2.468201 2.509205 3.773147 4.301450 12 H 4.358632 4.082412 4.117204 3.846020 5.116365 13 H 3.155762 3.574556 3.571828 2.339611 3.768948 14 H 2.064155 4.301444 3.773165 2.509155 2.468196 15 H 1.073564 5.116388 3.846028 4.117245 4.082362 16 H 1.071949 3.769028 2.339652 3.571922 3.574571 11 12 13 14 15 11 H 0.000000 12 H 2.391900 0.000000 13 H 3.038479 1.822016 0.000000 14 H 5.311988 5.220206 3.518928 0.000000 15 H 5.220347 5.098137 3.902836 2.391901 0.000000 16 H 3.519112 3.902859 3.131340 3.038500 1.822007 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 0.574224 1.021983 0.512521 2 6 0 -0.574167 1.021992 -0.512521 3 6 0 1.631701 -0.048741 0.339635 4 6 0 1.660566 -0.996080 -0.573101 5 6 0 -1.631672 -0.048723 -0.339658 6 6 0 -1.660635 -0.996020 0.573114 7 1 0 1.076050 1.985214 0.454769 8 1 0 0.162372 0.958039 1.515919 9 1 0 -0.162326 0.958050 -1.515922 10 1 0 -1.075993 1.985227 -0.454752 11 1 0 2.440445 0.015865 1.048159 12 1 0 2.472210 -1.697141 -0.620910 13 1 0 0.879171 -1.125326 -1.295441 14 1 0 -2.440369 0.015900 -1.048234 15 1 0 -2.472360 -1.696986 0.620954 16 1 0 -0.879297 -1.125305 1.295521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944689 2.5964615 2.1656707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09405 1.11296 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48460 1.51477 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99485 2.04427 2.26753 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429624 0.257388 0.268256 -0.069817 -0.072128 -0.003162 2 C 0.257388 5.429628 -0.072131 -0.003163 0.268255 -0.069813 3 C 0.268256 -0.072131 5.255891 0.548278 0.003949 -0.001532 4 C -0.069817 -0.003163 0.548278 5.202867 -0.001533 -0.002599 5 C -0.072128 0.268255 0.003949 -0.001533 5.255884 0.548281 6 C -0.003162 -0.069813 -0.001532 -0.002599 0.548281 5.202859 7 H 0.390267 -0.041962 -0.050673 0.001056 0.003273 -0.000034 8 H 0.382909 -0.042172 -0.048609 0.000874 -0.002278 0.002151 9 H -0.042172 0.382908 -0.002277 0.002151 -0.048610 0.000875 10 H -0.041962 0.390268 0.003273 -0.000034 -0.050673 0.001056 11 H -0.042422 0.002273 0.403814 -0.044978 -0.000068 0.000024 12 H 0.002538 0.000014 -0.052360 0.397006 0.000007 0.000034 13 H -0.002900 -0.001318 -0.049625 0.396639 0.001306 0.001271 14 H 0.002273 -0.042424 -0.000068 0.000024 0.403814 -0.044978 15 H 0.000014 0.002538 0.000007 0.000034 -0.052362 0.397005 16 H -0.001317 -0.002900 0.001306 0.001270 -0.049622 0.396637 7 8 9 10 11 12 1 C 0.390267 0.382909 -0.042172 -0.041962 -0.042422 0.002538 2 C -0.041962 -0.042172 0.382908 0.390268 0.002273 0.000014 3 C -0.050673 -0.048609 -0.002277 0.003273 0.403814 -0.052360 4 C 0.001056 0.000874 0.002151 -0.000034 -0.044978 0.397006 5 C 0.003273 -0.002278 -0.048610 -0.050673 -0.000068 0.000007 6 C -0.000034 0.002151 0.000875 0.001056 0.000024 0.000034 7 H 0.506701 -0.028477 -0.001062 -0.003293 -0.000823 -0.000058 8 H -0.028477 0.509659 0.003378 -0.001062 -0.000360 -0.000053 9 H -0.001062 0.003378 0.509659 -0.028476 0.000023 -0.000044 10 H -0.003293 -0.001062 -0.028476 0.506698 -0.000028 0.000000 11 H -0.000823 -0.000360 0.000023 -0.000028 0.465893 -0.002728 12 H -0.000058 -0.000053 -0.000044 0.000000 -0.002728 0.468724 13 H 0.000025 0.000042 0.000036 0.000093 0.002265 -0.021468 14 H -0.000028 0.000023 -0.000360 -0.000823 0.000000 0.000000 15 H 0.000000 -0.000044 -0.000053 -0.000058 0.000000 0.000000 16 H 0.000093 0.000036 0.000042 0.000025 0.000027 0.000010 13 14 15 16 1 C -0.002900 0.002273 0.000014 -0.001317 2 C -0.001318 -0.042424 0.002538 -0.002900 3 C -0.049625 -0.000068 0.000007 0.001306 4 C 0.396639 0.000024 0.000034 0.001270 5 C 0.001306 0.403814 -0.052362 -0.049622 6 C 0.001271 -0.044978 0.397005 0.396637 7 H 0.000025 -0.000028 0.000000 0.000093 8 H 0.000042 0.000023 -0.000044 0.000036 9 H 0.000036 -0.000360 -0.000053 0.000042 10 H 0.000093 -0.000823 -0.000058 0.000025 11 H 0.002265 0.000000 0.000000 0.000027 12 H -0.021468 0.000000 0.000000 0.000010 13 H 0.455052 0.000027 0.000010 0.000022 14 H 0.000027 0.465895 -0.002728 0.002265 15 H 0.000010 -0.002728 0.468728 -0.021470 16 H 0.000022 0.002265 -0.021470 0.455055 Mulliken atomic charges: 1 1 C -0.457390 2 C -0.457390 3 C -0.207499 4 C -0.428076 5 C -0.207498 6 C -0.428075 7 H 0.224994 8 H 0.223982 9 H 0.223981 10 H 0.224994 11 H 0.217089 12 H 0.208379 13 H 0.218523 14 H 0.217089 15 H 0.208378 16 H 0.218520 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008414 2 C -0.008415 3 C 0.009590 4 C -0.001174 5 C 0.009592 6 C -0.001178 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4557 Z= 0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6944 YY= -38.4502 ZZ= -38.4984 XY= 0.0000 XZ= 2.1555 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1467 YY= 0.0975 ZZ= 0.0493 XY= 0.0000 XZ= 2.1555 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 2.3618 ZZZ= 0.0002 XYY= 0.0006 XXY= -4.9992 XXZ= 0.0007 XZZ= -0.0006 YZZ= -0.5493 YYZ= 0.0000 XYZ= 3.3124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6897 YYYY= -243.2194 ZZZZ= -130.5596 XXXY= 0.0014 XXXZ= 19.6737 YYYX= -0.0019 YYYZ= 0.0004 ZZZX= 5.0547 ZZZY= -0.0005 XXYY= -117.4571 XXZZ= -111.0463 YYZZ= -63.4214 XXYZ= -0.0010 YYXZ= -4.3249 ZZXY= 0.0006 N-N= 2.237669861467D+02 E-N=-9.857918429579D+02 KE= 2.312701391359D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||gauche 1 opt||0,1|C,-0.7404707423,0.018660 18,0.7331122665|C,0.771383655,-0.2702797609,0.7151416738|C,-1.59545835 89,-0.8069379782,-0.2060264031|C,-1.1837909936,-1.7233367267,-1.055799 2539|C,1.5472376507,0.2730630647,-0.4669995621|C,1.0655900729,0.939822 7571,-1.4940397551|H,-1.1043545139,-0.1585237939,1.7426533383|H,-0.908 696205,1.0735368186,0.5344812235|H,0.9348919302,-1.3420088584,0.787089 7341|H,1.2064811961,0.1608338784,1.6139303158|H,-2.6508831219,-0.60630 3398,-0.1281113961|H,-1.8793944851,-2.2688408597,-1.6649790742|H,-0.14 70177244,-1.958146616,-1.1937250064|H,2.6074267963,0.0893933449,-0.416 8922896|H,1.7094127063,1.300602666,-2.2736997592|H,0.0192734475,1.1406 43262,-1.6122237923||Version=IA32W-G09RevA.02|State=1-A|HF=-231.687716 2|RMSD=2.597e-009|RMSF=3.122e-006|Dipole=0.0066358,0.0236594,0.1775872 |Quadrupole=1.3461915,-1.3865662,0.0403746,-0.809579,0.0602134,0.22429 44|PG=C01 [X(C6H10)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:35:09 2009.