Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_Gauche_1.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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; ------- gauche1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.91416 0.89836 -1.03771 C -0.57138 0.79515 -0.61684 C -1.21612 -0.53913 -1.03262 C -2.69044 -0.62608 -0.59318 H -1.15324 -0.64076 -2.11207 H -0.63605 0.89276 0.44673 H -1.11498 1.59712 -1.07099 C 0.96388 0.69805 -2.42242 C 2.2898 0.69805 -2.42242 H 0.3703 1.62209 -2.42242 H 2.88339 -0.22599 -2.42244 H 2.88342 1.62206 -2.42239 H 1.48788 0.14521 -0.53919 H 1.29559 1.86824 -0.79534 H -2.93294 -0.82838 0.42916 H -3.47172 -0.48417 -1.31036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5475 estimate D2E/DX2 ! ! R2 R(1,8) 1.4 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5391 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.5409 estimate D2E/DX2 ! ! R9 R(3,5) 1.0861 estimate D2E/DX2 ! ! R10 R(4,15) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(8,9) 1.3259 estimate D2E/DX2 ! ! R13 R(8,10) 1.0983 estimate D2E/DX2 ! ! R14 R(9,11) 1.0983 estimate D2E/DX2 ! ! R15 R(9,12) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,8) 107.071 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.9419 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.9419 estimate D2E/DX2 ! ! A4 A(8,1,13) 109.9419 estimate D2E/DX2 ! ! A5 A(8,1,14) 109.9419 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.9586 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.7364 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.8009 estimate D2E/DX2 ! ! A9 A(1,2,7) 108.8009 estimate D2E/DX2 ! ! A10 A(3,2,6) 108.8009 estimate D2E/DX2 ! ! A11 A(3,2,7) 108.8009 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.8333 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8817 estimate D2E/DX2 ! ! A14 A(2,3,5) 108.988 estimate D2E/DX2 ! ! A15 A(4,3,5) 109.4856 estimate D2E/DX2 ! ! A16 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(15,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(1,8,9) 92.0353 estimate D2E/DX2 ! ! A20 A(1,8,10) 81.9767 estimate D2E/DX2 ! ! A21 A(9,8,10) 122.7159 estimate D2E/DX2 ! ! A22 A(8,9,11) 122.7159 estimate D2E/DX2 ! ! A23 A(8,9,12) 122.718 estimate D2E/DX2 ! ! A24 A(11,9,12) 114.5661 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 56.2515 estimate D2E/DX2 ! ! D2 D(8,1,2,6) 177.0349 estimate D2E/DX2 ! ! D3 D(8,1,2,7) -64.5319 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -63.1523 estimate D2E/DX2 ! ! D5 D(13,1,2,6) 57.6311 estimate D2E/DX2 ! ! D6 D(13,1,2,7) 176.0643 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 175.6552 estimate D2E/DX2 ! ! D8 D(14,1,2,6) -63.5613 estimate D2E/DX2 ! ! D9 D(14,1,2,7) 54.8718 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -173.6971 estimate D2E/DX2 ! ! D11 D(2,1,8,10) 63.5408 estimate D2E/DX2 ! ! D12 D(13,1,8,9) -54.2933 estimate D2E/DX2 ! ! D13 D(13,1,8,10) -177.0554 estimate D2E/DX2 ! ! D14 D(14,1,8,9) 66.8991 estimate D2E/DX2 ! ! D15 D(14,1,8,10) -55.863 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.491 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -59.2873 estimate D2E/DX2 ! ! D18 D(6,2,3,4) 58.7076 estimate D2E/DX2 ! ! D19 D(6,2,3,5) 179.9293 estimate D2E/DX2 ! ! D20 D(7,2,3,4) -59.7255 estimate D2E/DX2 ! ! D21 D(7,2,3,5) 61.4961 estimate D2E/DX2 ! ! D22 D(2,3,4,15) -76.6459 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 103.3541 estimate D2E/DX2 ! ! D24 D(5,3,4,15) 162.4206 estimate D2E/DX2 ! ! D25 D(5,3,4,16) -17.5794 estimate D2E/DX2 ! ! D26 D(1,8,9,11) 98.2324 estimate D2E/DX2 ! ! D27 D(1,8,9,12) -81.7672 estimate D2E/DX2 ! ! D28 D(10,8,9,11) -179.9988 estimate D2E/DX2 ! ! D29 D(10,8,9,12) 0.0016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914162 0.898360 -1.037713 2 6 0 -0.571380 0.795150 -0.616842 3 6 0 -1.216119 -0.539129 -1.032616 4 6 0 -2.690439 -0.626083 -0.593177 5 1 0 -1.153243 -0.640758 -2.112071 6 1 0 -0.636050 0.892756 0.446733 7 1 0 -1.114976 1.597116 -1.070993 8 6 0 0.963884 0.698051 -2.422416 9 6 0 2.289800 0.698051 -2.422416 10 1 0 0.370299 1.622089 -2.422416 11 1 0 2.883385 -0.225987 -2.422435 12 1 0 2.883416 1.622065 -2.422390 13 1 0 1.487876 0.145214 -0.539190 14 1 0 1.295595 1.868239 -0.795345 15 1 0 -2.932939 -0.828378 0.429159 16 1 0 -3.471725 -0.484171 -1.310361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547456 0.000000 3 C 2.569922 1.539109 0.000000 4 C 3.938869 2.551641 1.540872 0.000000 5 H 2.792363 2.153162 1.086050 2.161071 0.000000 6 H 2.146338 1.070000 2.138983 2.758405 3.027644 7 H 2.146338 1.070000 2.138983 2.766407 2.468479 8 C 1.400000 2.372038 2.866108 4.295757 2.524074 9 C 1.962118 3.384654 3.969084 5.468293 3.707192 10 H 1.654380 2.197882 3.019790 4.215271 2.745537 11 H 2.656963 4.029676 4.339999 5.879947 4.069733 12 H 2.513771 3.984898 4.838225 6.282361 4.638026 13 H 1.070000 2.160782 2.832558 4.249251 3.172887 14 H 1.070000 2.160782 3.487181 4.706483 3.745083 15 H 4.464697 3.050724 2.273306 1.070000 3.108113 16 H 4.606705 3.244939 2.273306 1.070000 2.458173 6 7 8 9 10 6 H 0.000000 7 H 1.740397 0.000000 8 C 3.290854 2.637484 0.000000 9 C 4.102503 3.771891 1.325916 0.000000 10 H 3.126768 2.008236 1.098267 2.130336 0.000000 11 H 4.676552 4.597499 2.130336 1.098267 3.119453 12 H 4.598957 4.220668 2.130353 1.098263 2.513117 13 H 2.458033 3.027486 2.031437 2.120201 2.641340 14 H 2.495111 2.441381 2.031437 2.237219 1.887889 15 H 2.870245 3.382081 5.064257 6.143164 5.004763 16 H 3.608927 3.153303 4.723234 5.985773 4.520414 11 12 13 14 15 11 H 0.000000 12 H 1.848052 0.000000 13 H 2.373152 2.770390 0.000000 14 H 3.091001 2.286713 1.752542 0.000000 15 H 6.505697 6.925748 4.629167 5.162524 0.000000 16 H 6.456841 6.786800 5.058505 5.341012 1.853294 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 -0.920744 0.639256 -0.175595 2 6 0 0.588378 0.766638 0.142121 3 6 0 1.401384 -0.450233 -0.334430 4 6 0 2.901985 -0.297283 -0.019644 5 1 0 1.018545 -1.343097 0.151094 6 1 0 0.968737 1.644536 -0.336963 7 1 0 0.710513 0.870074 1.200084 8 6 0 -1.364668 -0.552769 0.409220 9 6 0 -2.563159 -0.433808 -0.145327 10 1 0 -1.081979 -0.026012 1.330525 11 1 0 -2.845854 -0.960580 -1.066622 12 1 0 -3.353561 0.199469 0.279415 13 1 0 -1.068967 0.603478 -1.234675 14 1 0 -1.452498 1.469682 0.239773 15 1 0 3.511951 0.344525 -0.620413 16 1 0 3.334054 -0.832880 0.799716 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9267913 1.6752578 1.5733102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9033167667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723006. 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. SCF Done: E(RHF) = -231.326750291 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.9991 ********************************************************************** 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 -- -11.23957 -11.18935 -11.17668 -11.17513 -11.16305 Alpha occ. eigenvalues -- -11.11182 -1.17380 -1.03495 -0.94579 -0.85616 Alpha occ. eigenvalues -- -0.78766 -0.74744 -0.68616 -0.64356 -0.60126 Alpha occ. eigenvalues -- -0.58262 -0.54636 -0.52128 -0.47974 -0.46065 Alpha occ. eigenvalues -- -0.44762 -0.29265 -0.26330 Alpha virt. eigenvalues -- 0.08472 0.09258 0.25221 0.28375 0.30563 Alpha virt. eigenvalues -- 0.32587 0.33594 0.35276 0.37354 0.37910 Alpha virt. eigenvalues -- 0.40852 0.41967 0.44987 0.47305 0.48537 Alpha virt. eigenvalues -- 0.51064 0.56819 0.88068 0.91211 0.95555 Alpha virt. eigenvalues -- 0.96721 0.96980 0.99291 1.00039 1.03165 Alpha virt. eigenvalues -- 1.05470 1.06358 1.10315 1.13393 1.16570 Alpha virt. eigenvalues -- 1.20171 1.21554 1.26650 1.30974 1.32247 Alpha virt. eigenvalues -- 1.34276 1.35755 1.37564 1.39325 1.42071 Alpha virt. eigenvalues -- 1.43720 1.45423 1.48270 1.50199 1.61641 Alpha virt. eigenvalues -- 1.79660 1.93623 2.10740 2.29981 2.32081 Alpha virt. eigenvalues -- 2.60915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.012612 0.172254 -0.079485 0.005831 -0.000943 -0.036415 2 C 0.172254 5.554775 0.261879 -0.084112 -0.061835 0.367499 3 C -0.079485 0.261879 5.417658 0.462752 0.376197 -0.046330 4 C 0.005831 -0.084112 0.462752 5.349817 -0.049559 0.002610 5 H -0.000943 -0.061835 0.376197 -0.049559 0.490921 0.003499 6 H -0.036415 0.367499 -0.046330 0.002610 0.003499 0.516627 7 H -0.064161 0.407238 -0.048427 -0.014633 -0.000339 -0.026212 8 C 0.140245 -0.137160 -0.006493 0.000377 0.014044 0.006091 9 C -0.222812 0.021370 -0.000235 -0.000002 -0.000179 -0.000521 10 H -0.185820 -0.004396 -0.000510 -0.000198 -0.000221 -0.000213 11 H -0.013531 0.000360 0.000031 0.000000 -0.000030 -0.000006 12 H 0.017295 -0.001148 -0.000004 0.000000 0.000012 0.000027 13 H 0.331793 -0.016385 0.000124 -0.000114 -0.000060 -0.003086 14 H 0.443225 -0.071021 0.003370 -0.000055 0.000080 0.001340 15 H 0.000003 -0.000888 -0.041496 0.371676 0.002111 0.001202 16 H -0.000114 0.003828 -0.038390 0.363421 -0.001658 -0.000035 7 8 9 10 11 12 1 C -0.064161 0.140245 -0.222812 -0.185820 -0.013531 0.017295 2 C 0.407238 -0.137160 0.021370 -0.004396 0.000360 -0.001148 3 C -0.048427 -0.006493 -0.000235 -0.000510 0.000031 -0.000004 4 C -0.014633 0.000377 -0.000002 -0.000198 0.000000 0.000000 5 H -0.000339 0.014044 -0.000179 -0.000221 -0.000030 0.000012 6 H -0.026212 0.006091 -0.000521 -0.000213 -0.000006 0.000027 7 H 0.504330 -0.003242 0.000014 0.010927 -0.000003 -0.000011 8 C -0.003242 5.821997 0.382598 0.417768 -0.051500 -0.070488 9 C 0.000014 0.382598 5.491187 -0.047819 0.378343 0.316610 10 H 0.010927 0.417768 -0.047819 0.639554 0.003008 -0.007444 11 H -0.000003 -0.051500 0.378343 0.003008 0.459148 -0.039282 12 H -0.000011 -0.070488 0.316610 -0.007444 -0.039282 0.556048 13 H 0.002778 -0.069239 0.000901 0.017381 0.005028 -0.002468 14 H -0.000042 -0.104591 -0.065973 -0.025276 -0.001196 0.016126 15 H -0.000127 -0.000004 0.000000 0.000000 0.000000 0.000000 16 H 0.000328 0.000012 0.000000 0.000005 0.000000 0.000000 13 14 15 16 1 C 0.331793 0.443225 0.000003 -0.000114 2 C -0.016385 -0.071021 -0.000888 0.003828 3 C 0.000124 0.003370 -0.041496 -0.038390 4 C -0.000114 -0.000055 0.371676 0.363421 5 H -0.000060 0.000080 0.002111 -0.001658 6 H -0.003086 0.001340 0.001202 -0.000035 7 H 0.002778 -0.000042 -0.000127 0.000328 8 C -0.069239 -0.104591 -0.000004 0.000012 9 C 0.000901 -0.065973 0.000000 0.000000 10 H 0.017381 -0.025276 0.000000 0.000005 11 H 0.005028 -0.001196 0.000000 0.000000 12 H -0.002468 0.016126 0.000000 0.000000 13 H 0.544355 -0.036346 0.000000 0.000000 14 H -0.036346 0.636153 -0.000001 0.000002 15 H 0.000000 -0.000001 0.481369 -0.028994 16 H 0.000000 0.000002 -0.028994 0.482788 Mulliken charges: 1 1 C -0.519976 2 C -0.412258 3 C -0.260641 4 C -0.407811 5 H 0.227962 6 H 0.213923 7 H 0.231584 8 C -0.340413 9 C -0.253483 10 H 0.183254 11 H 0.259631 12 H 0.214726 13 H 0.225338 14 H 0.204207 15 H 0.215150 16 H 0.218808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090431 2 C 0.033248 3 C -0.032679 4 C 0.026147 8 C -0.157159 9 C 0.220874 Electronic spatial extent (au): = 795.0125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8112 Y= 1.4045 Z= 0.1583 Tot= 2.2974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8864 YY= -41.8746 ZZ= -40.2793 XY= 0.1925 XZ= 3.8397 YZ= 0.4342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4604 YY= -4.5278 ZZ= -2.9325 XY= 0.1925 XZ= 3.8397 YZ= 0.4342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7352 YYY= 3.6634 ZZZ= 0.8197 XYY= -0.4658 XXY= -0.0864 XXZ= -2.1207 XZZ= -1.6876 YZZ= 1.4741 YYZ= -0.1634 XYZ= -6.8906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -785.5474 YYYY= -145.7767 ZZZZ= -84.6057 XXXY= 14.6813 XXXZ= 23.1145 YYYX= 0.9098 YYYZ= 0.1104 ZZZX= 11.6168 ZZZY= 1.6105 XXYY= -173.6569 XXZZ= -160.0254 YYZZ= -37.4822 XXYZ= -1.9013 YYXZ= 5.4627 ZZXY= 2.4507 N-N= 2.199033167667D+02 E-N=-9.777424659183D+02 KE= 2.315354918399D+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 -0.051360840 -0.067400584 0.156027446 2 6 0.032777871 -0.032623891 0.048748267 3 6 -0.153235259 0.036666772 -0.004489140 4 6 0.126670162 -0.003166076 -0.024253195 5 1 0.002619108 -0.001237581 0.004400202 6 1 -0.003858381 0.007256914 0.012449005 7 1 -0.005475065 0.004670587 -0.006475226 8 6 -0.025767022 0.028550534 -0.082631514 9 6 0.066553816 0.019366288 -0.076952583 10 1 0.019878952 0.012833448 -0.080806110 11 1 -0.011756251 0.010483113 0.028188115 12 1 0.003411515 -0.008725010 -0.023910836 13 1 0.003013765 -0.005157316 0.031653842 14 1 0.002886580 0.009623318 0.019652966 15 1 -0.002951614 0.019455406 0.005426021 16 1 -0.003407337 -0.030595924 -0.007027258 ------------------------------------------------------------------- Cartesian Forces: Max 0.156027446 RMS 0.047573873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.226447818 RMS 0.041860558 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00249 0.02089 Eigenvalues --- 0.02729 0.03069 0.03069 0.04000 0.05100 Eigenvalues --- 0.05340 0.05674 0.07341 0.08271 0.09079 Eigenvalues --- 0.09179 0.11487 0.12401 0.12745 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21953 0.22033 Eigenvalues --- 0.23248 0.23438 0.27869 0.28442 0.28598 Eigenvalues --- 0.33875 0.33875 0.33875 0.35273 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.45621 0.60481 RFO step: Lambda=-2.46180847D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.11362545 RMS(Int)= 0.00554810 Iteration 2 RMS(Cart)= 0.00549040 RMS(Int)= 0.00289092 Iteration 3 RMS(Cart)= 0.00004205 RMS(Int)= 0.00289082 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00289082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92427 0.01438 0.00000 0.01480 0.01480 2.93907 R2 2.64562 0.22645 0.00000 0.17412 0.17412 2.81974 R3 2.02201 0.01999 0.00000 0.01746 0.01746 2.03947 R4 2.02201 0.01420 0.00000 0.01240 0.01240 2.03441 R5 2.90849 0.00139 0.00000 0.00141 0.00141 2.90991 R6 2.02201 0.01327 0.00000 0.01159 0.01159 2.03359 R7 2.02201 0.00903 0.00000 0.00789 0.00789 2.02989 R8 2.91183 -0.12168 0.00000 -0.12386 -0.12386 2.78797 R9 2.05234 -0.00411 0.00000 -0.00370 -0.00370 2.04863 R10 2.02201 0.00218 0.00000 0.00190 0.00190 2.02391 R11 2.02201 0.00314 0.00000 0.00274 0.00274 2.02475 R12 2.50562 0.05821 0.00000 0.03694 0.03694 2.54256 R13 2.07542 0.00005 0.00000 0.00005 0.00005 2.07547 R14 2.07542 -0.01517 0.00000 -0.01401 -0.01401 2.06141 R15 2.07542 -0.00550 0.00000 -0.00508 -0.00508 2.07034 A1 1.86874 0.03357 0.00000 0.04088 0.04094 1.90968 A2 1.91885 -0.02155 0.00000 -0.02978 -0.03038 1.88846 A3 1.91885 -0.01476 0.00000 -0.02057 -0.02098 1.89787 A4 1.91885 0.00638 0.00000 0.01552 0.01588 1.93472 A5 1.91885 -0.00328 0.00000 0.00043 0.00069 1.91953 A6 1.91914 0.00023 0.00000 -0.00553 -0.00621 1.91293 A7 1.96762 0.00222 0.00000 0.00281 0.00280 1.97042 A8 1.89893 0.00025 0.00000 0.00123 0.00122 1.90015 A9 1.89893 -0.00004 0.00000 -0.00038 -0.00038 1.89855 A10 1.89893 0.00179 0.00000 0.00348 0.00347 1.90240 A11 1.89893 -0.00339 0.00000 -0.00537 -0.00537 1.89357 A12 1.89950 -0.00093 0.00000 -0.00192 -0.00192 1.89758 A13 1.95270 0.05327 0.00000 0.06333 0.06254 2.01525 A14 1.90220 0.00492 0.00000 0.01748 0.01677 1.91896 A15 1.91088 -0.01445 0.00000 -0.01070 -0.01223 1.89866 A16 2.09440 0.00230 0.00000 0.00306 0.00300 2.09739 A17 2.09440 0.00050 0.00000 0.00066 0.00060 2.09499 A18 2.09440 -0.00280 0.00000 -0.00372 -0.00379 2.09061 A19 1.60632 0.11339 0.00000 0.14113 0.14298 1.74930 A20 1.43076 0.05484 0.00000 0.11102 0.11384 1.54460 A21 2.14180 -0.00908 0.00000 -0.02246 -0.03980 2.10200 A22 2.14180 -0.01109 0.00000 -0.01475 -0.01476 2.12704 A23 2.14183 0.01342 0.00000 0.01784 0.01784 2.15967 A24 1.99956 -0.00233 0.00000 -0.00309 -0.00310 1.99646 D1 0.98177 0.00097 0.00000 0.00157 0.00149 0.98327 D2 3.08984 0.00485 0.00000 0.00862 0.00855 3.09839 D3 -1.12629 0.00385 0.00000 0.00680 0.00672 -1.11957 D4 -1.10222 -0.01448 0.00000 -0.02458 -0.02421 -1.12642 D5 1.00585 -0.01061 0.00000 -0.01752 -0.01715 0.98870 D6 3.07290 -0.01161 0.00000 -0.01935 -0.01898 3.05392 D7 3.06576 0.00861 0.00000 0.01472 0.01443 3.08019 D8 -1.10935 0.01248 0.00000 0.02178 0.02148 -1.08787 D9 0.95769 0.01148 0.00000 0.01995 0.01966 0.97735 D10 -3.03159 -0.01323 0.00000 -0.02343 -0.01750 -3.04908 D11 1.10900 0.01502 0.00000 0.02509 0.01889 1.12788 D12 -0.94760 -0.01576 0.00000 -0.02645 -0.02014 -0.96774 D13 -3.09020 0.01249 0.00000 0.02207 0.01625 -3.07395 D14 1.16761 -0.01348 0.00000 -0.02307 -0.01712 1.15049 D15 -0.97499 0.01477 0.00000 0.02545 0.01927 -0.95572 D16 3.13271 -0.00977 0.00000 -0.01977 -0.02020 3.11251 D17 -1.03476 0.00980 0.00000 0.01955 0.01998 -1.01478 D18 1.02464 -0.01276 0.00000 -0.02554 -0.02598 0.99866 D19 3.14036 0.00681 0.00000 0.01378 0.01420 -3.12862 D20 -1.04241 -0.01073 0.00000 -0.02215 -0.02258 -1.06499 D21 1.07331 0.00884 0.00000 0.01717 0.01760 1.09091 D22 -1.33772 0.03321 0.00000 0.06638 0.06626 -1.27147 D23 1.80387 0.04305 0.00000 0.08777 0.08765 1.89152 D24 2.83477 0.00205 0.00000 0.01027 0.01039 2.84517 D25 -0.30682 0.01189 0.00000 0.03166 0.03178 -0.27504 D26 1.71448 -0.09400 0.00000 -0.16014 -0.15744 1.55703 D27 -1.42711 -0.09027 0.00000 -0.15285 -0.15016 -1.57727 D28 -3.14157 0.04478 0.00000 0.06412 0.06143 -3.08014 D29 0.00003 0.04852 0.00000 0.07141 0.06871 0.06874 Item Value Threshold Converged? Maximum Force 0.226448 0.000450 NO RMS Force 0.041861 0.000300 NO Maximum Displacement 0.526806 0.001800 NO RMS Displacement 0.113403 0.001200 NO Predicted change in Energy=-1.169742D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888761 0.898106 -0.941881 2 6 0 -0.613090 0.815076 -0.546314 3 6 0 -1.279892 -0.497422 -0.997845 4 6 0 -2.696954 -0.652487 -0.617727 5 1 0 -1.193011 -0.605613 -2.073019 6 1 0 -0.696576 0.900600 0.523161 7 1 0 -1.136041 1.636503 -0.999777 8 6 0 1.023683 0.720479 -2.417256 9 6 0 2.363937 0.701147 -2.533975 10 1 0 0.466945 1.657581 -2.551902 11 1 0 2.935142 -0.225324 -2.460937 12 1 0 2.973164 1.596233 -2.701164 13 1 0 1.420419 0.123045 -0.411431 14 1 0 1.270282 1.861848 -0.650965 15 1 0 -2.962507 -0.850298 0.400803 16 1 0 -3.462714 -0.586889 -1.364262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555289 0.000000 3 C 2.579474 1.539857 0.000000 4 C 3.920046 2.549770 1.475330 0.000000 5 H 2.806139 2.164600 1.084091 2.093302 0.000000 6 H 2.158621 1.076132 2.146668 2.777627 3.042248 7 H 2.156015 1.074173 2.138769 2.796763 2.486398 8 C 1.492142 2.487650 2.967233 4.355052 2.605906 9 C 2.179381 3.581406 4.132040 5.578256 3.817326 10 H 1.829453 2.428718 3.179713 4.368947 2.847249 11 H 2.785194 4.163912 4.470032 5.941413 4.163742 12 H 2.815528 4.256149 5.037179 6.445749 4.753914 13 H 1.079239 2.152269 2.832056 4.194850 3.181482 14 H 1.076564 2.157260 3.491399 4.697014 3.765423 15 H 4.437565 3.031545 2.216288 1.071005 3.051358 16 H 4.617245 3.279467 2.215170 1.071451 2.377865 6 7 8 9 10 6 H 0.000000 7 H 1.747576 0.000000 8 C 3.411420 2.740940 0.000000 9 C 4.330427 3.934272 1.345465 0.000000 10 H 3.373842 2.231389 1.098293 2.124539 0.000000 11 H 4.833417 4.709131 2.133103 1.090852 3.105737 12 H 4.934285 4.447685 2.155928 1.095577 2.511409 13 H 2.441254 3.028563 2.130179 2.393663 2.800987 14 H 2.484170 2.441892 2.117385 2.467597 2.073797 15 H 2.866192 3.388478 5.128207 6.276218 5.173883 16 H 3.664220 3.238785 4.790174 6.080882 4.678713 11 12 13 14 15 11 H 0.000000 12 H 1.837722 0.000000 13 H 2.572202 3.134355 0.000000 14 H 3.225530 2.678372 1.761634 0.000000 15 H 6.585014 7.130211 4.562582 5.135996 0.000000 16 H 6.501230 6.926316 5.025623 5.376463 1.853388 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 -0.856339 0.723513 -0.185164 2 6 0 0.653579 0.802681 0.179259 3 6 0 1.453310 -0.418011 -0.312169 4 6 0 2.900983 -0.383375 -0.029962 5 1 0 1.037290 -1.326461 0.108423 6 1 0 1.070698 1.693566 -0.257084 7 1 0 0.748710 0.864798 1.247406 8 6 0 -1.433501 -0.538445 0.363318 9 6 0 -2.675175 -0.476645 -0.151175 10 1 0 -1.230283 -0.158327 1.373496 11 1 0 -2.915309 -0.897651 -1.128441 12 1 0 -3.521834 -0.002851 0.357723 13 1 0 -0.945521 0.751215 -1.260355 14 1 0 -1.360078 1.574133 0.241079 15 1 0 3.540955 0.276272 -0.579829 16 1 0 3.318229 -1.033002 0.712937 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0370024 1.6095098 1.4986354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5378258589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.020838 0.002680 0.007490 Ang= -2.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722708. 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. SCF Done: E(RHF) = -231.440438524 A.U. after 17 cycles NFock= 17 Conv=0.22D-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 -0.056317265 -0.071325173 0.074269137 2 6 0.036038601 -0.030533655 0.034744960 3 6 -0.136545309 0.035022377 -0.014470830 4 6 0.108718341 -0.002614458 -0.013282911 5 1 0.006737434 0.000618170 0.001508071 6 1 -0.002523271 0.006327944 0.007497590 7 1 -0.005726372 0.001554402 -0.004745387 8 6 0.015870193 0.063342113 0.012446835 9 6 0.027594102 0.004295941 -0.056397630 10 1 0.017663398 0.000916774 -0.052306941 11 1 -0.005608748 0.010731244 0.027545235 12 1 -0.004953970 -0.012569589 -0.029909974 13 1 0.002833365 0.000424153 0.011625311 14 1 0.002896319 0.002515458 0.000946132 15 1 -0.005725645 0.020991262 0.004890485 16 1 -0.000951174 -0.029696964 -0.004360083 ------------------------------------------------------------------- Cartesian Forces: Max 0.136545309 RMS 0.036649843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113118208 RMS 0.028781729 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-01 DEPred=-1.17D-01 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2273D+00 Trust test= 9.72D-01 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.528 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.73752. Iteration 1 RMS(Cart)= 0.15544681 RMS(Int)= 0.02322707 Iteration 2 RMS(Cart)= 0.04092436 RMS(Int)= 0.01366381 Iteration 3 RMS(Cart)= 0.00198719 RMS(Int)= 0.01363038 Iteration 4 RMS(Cart)= 0.00014084 RMS(Int)= 0.01363030 Iteration 5 RMS(Cart)= 0.00000670 RMS(Int)= 0.01363030 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.01363030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 0.00289 0.02572 0.00000 0.02572 2.96479 R2 2.81974 0.09414 0.30254 0.00000 0.30254 3.12228 R3 2.03947 0.00681 0.03034 0.00000 0.03034 2.06980 R4 2.03441 0.00353 0.02155 0.00000 0.02155 2.05596 R5 2.90991 -0.00117 0.00245 0.00000 0.00245 2.91236 R6 2.03359 0.00815 0.02013 0.00000 0.02013 2.05373 R7 2.02989 0.00598 0.01370 0.00000 0.01370 2.04359 R8 2.78797 -0.10011 -0.21520 0.00000 -0.21520 2.57276 R9 2.04863 -0.00102 -0.00643 0.00000 -0.00643 2.04220 R10 2.02391 0.00219 0.00330 0.00000 0.00330 2.02721 R11 2.02475 0.00190 0.00476 0.00000 0.00476 2.02951 R12 2.54256 0.02203 0.06419 0.00000 0.06419 2.60675 R13 2.07547 -0.00176 0.00009 0.00000 0.00009 2.07556 R14 2.06141 -0.01021 -0.02434 0.00000 -0.02434 2.03707 R15 2.07034 -0.00846 -0.00882 0.00000 -0.00882 2.06152 A1 1.90968 0.02060 0.07114 0.00000 0.07120 1.98088 A2 1.88846 -0.00898 -0.05279 0.00000 -0.05546 1.83300 A3 1.89787 -0.00452 -0.03645 0.00000 -0.03818 1.85969 A4 1.93472 0.00172 0.02758 0.00000 0.02917 1.96389 A5 1.91953 -0.00918 0.00119 0.00000 0.00240 1.92193 A6 1.91293 0.00033 -0.01079 0.00000 -0.01408 1.89885 A7 1.97042 0.00184 0.00487 0.00000 0.00483 1.97526 A8 1.90015 -0.00061 0.00212 0.00000 0.00206 1.90221 A9 1.89855 0.00195 -0.00066 0.00000 -0.00065 1.89791 A10 1.90240 0.00242 0.00602 0.00000 0.00598 1.90838 A11 1.89357 -0.00477 -0.00932 0.00000 -0.00931 1.88426 A12 1.89758 -0.00095 -0.00334 0.00000 -0.00332 1.89426 A13 2.01525 0.04565 0.10867 0.00000 0.10478 2.12003 A14 1.91896 0.00137 0.02913 0.00000 0.02564 1.94461 A15 1.89866 -0.01023 -0.02125 0.00000 -0.02800 1.87065 A16 2.09739 0.00381 0.00521 0.00000 0.00490 2.10229 A17 2.09499 0.00032 0.00103 0.00000 0.00073 2.09572 A18 2.09061 -0.00426 -0.00659 0.00000 -0.00689 2.08371 A19 1.74930 0.11312 0.24843 0.00000 0.23919 1.98848 A20 1.54460 0.03985 0.19780 0.00000 0.20635 1.75096 A21 2.10200 -0.02686 -0.06915 0.00000 -0.13956 1.96244 A22 2.12704 -0.00654 -0.02564 0.00000 -0.02568 2.10136 A23 2.15967 0.00644 0.03099 0.00000 0.03096 2.19063 A24 1.99646 0.00012 -0.00538 0.00000 -0.00542 1.99104 D1 0.98327 0.00157 0.00260 0.00000 0.00224 0.98551 D2 3.09839 0.00541 0.01486 0.00000 0.01452 3.11291 D3 -1.11957 0.00505 0.01168 0.00000 0.01134 -1.10824 D4 -1.12642 -0.00731 -0.04206 0.00000 -0.04019 -1.16662 D5 0.98870 -0.00346 -0.02980 0.00000 -0.02792 0.96078 D6 3.05392 -0.00383 -0.03298 0.00000 -0.03110 3.02282 D7 3.08019 -0.00004 0.02507 0.00000 0.02353 3.10372 D8 -1.08787 0.00381 0.03733 0.00000 0.03581 -1.05207 D9 0.97735 0.00344 0.03415 0.00000 0.03262 1.00997 D10 -3.04908 -0.00581 -0.03040 0.00000 -0.00223 -3.05132 D11 1.12788 0.00516 0.03282 0.00000 0.00344 1.13133 D12 -0.96774 -0.00278 -0.03500 0.00000 -0.00498 -0.97272 D13 -3.07395 0.00819 0.02823 0.00000 0.00069 -3.07326 D14 1.15049 -0.00735 -0.02974 0.00000 -0.00161 1.14889 D15 -0.95572 0.00361 0.03348 0.00000 0.00407 -0.95165 D16 3.11251 -0.01124 -0.03510 0.00000 -0.03696 3.07555 D17 -1.01478 0.01048 0.03472 0.00000 0.03663 -0.97815 D18 0.99866 -0.01337 -0.04514 0.00000 -0.04705 0.95161 D19 -3.12862 0.00834 0.02468 0.00000 0.02654 -3.10209 D20 -1.06499 -0.01088 -0.03924 0.00000 -0.04112 -1.10611 D21 1.09091 0.01083 0.03058 0.00000 0.03247 1.12338 D22 -1.27147 0.03268 0.11512 0.00000 0.11425 -1.15721 D23 1.89152 0.03969 0.15229 0.00000 0.15140 2.04292 D24 2.84517 0.00560 0.01806 0.00000 0.01895 2.86411 D25 -0.27504 0.01261 0.05522 0.00000 0.05609 -0.21894 D26 1.55703 -0.07923 -0.27356 0.00000 -0.24905 1.30798 D27 -1.57727 -0.08178 -0.26090 0.00000 -0.23639 -1.81366 D28 -3.08014 0.03000 0.10673 0.00000 0.08222 -2.99792 D29 0.06874 0.02744 0.11939 0.00000 0.09488 0.16362 Item Value Threshold Converged? Maximum Force 0.113118 0.000450 NO RMS Force 0.028782 0.000300 NO Maximum Displacement 0.826696 0.001800 NO RMS Displacement 0.187674 0.001200 NO Predicted change in Energy=-1.052690D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837233 0.900654 -0.786402 2 6 0 -0.689110 0.846047 -0.427606 3 6 0 -1.387426 -0.428557 -0.940344 4 6 0 -2.694183 -0.685636 -0.657789 5 1 0 -1.262745 -0.544728 -2.007509 6 1 0 -0.801139 0.908520 0.651584 7 1 0 -1.181773 1.698837 -0.874270 8 6 0 1.138347 0.770049 -2.405715 9 6 0 2.479403 0.703615 -2.721930 10 1 0 0.667286 1.693500 -2.768602 11 1 0 3.037195 -0.201824 -2.545676 12 1 0 3.073348 1.518276 -3.138633 13 1 0 1.294007 0.090400 -0.208031 14 1 0 1.209807 1.851806 -0.412006 15 1 0 -3.004148 -0.881274 0.350399 16 1 0 -3.414552 -0.747102 -1.451960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568898 0.000000 3 C 2.596076 1.541155 0.000000 4 C 3.873469 2.533645 1.361448 0.000000 5 H 2.826684 2.181606 1.080686 1.972464 0.000000 6 H 2.179938 1.086786 2.160033 2.799894 3.065255 7 H 2.172834 1.081424 2.138332 2.831954 2.514831 8 C 1.652242 2.694122 3.156502 4.456743 2.766307 9 C 2.545940 3.914548 4.405477 5.740792 4.009044 10 H 2.141636 2.835182 3.473831 4.627667 3.051877 11 H 3.024951 4.412437 4.712300 6.053667 4.347032 12 H 3.303733 4.685899 5.340519 6.654039 4.933268 13 H 1.095293 2.133534 2.827664 4.087808 3.190375 14 H 1.087968 2.148879 3.496400 4.662635 3.795065 15 H 4.384495 2.991376 2.117725 1.072751 2.950505 16 H 4.608226 3.318954 2.114819 1.073972 2.231561 6 7 8 9 10 6 H 0.000000 7 H 1.760032 0.000000 8 C 3.623239 2.931029 0.000000 9 C 4.710047 4.220015 1.379433 0.000000 10 H 3.803964 2.647177 1.098338 2.065385 0.000000 11 H 5.117435 4.919939 2.137697 1.077969 3.042765 12 H 5.454282 4.823484 2.200282 1.090910 2.440647 13 H 2.407882 3.026621 2.305639 2.846205 3.085325 14 H 2.462705 2.440644 2.269401 2.875059 2.423414 15 H 2.854352 3.387896 5.242452 6.482315 5.462331 16 H 3.741110 3.361792 4.892882 6.201299 4.934723 11 12 13 14 15 11 H 0.000000 12 H 1.819794 0.000000 13 H 2.930645 3.713934 0.000000 14 H 3.479840 3.319416 1.775175 0.000000 15 H 6.733998 7.407236 4.441862 5.080197 0.000000 16 H 6.566474 7.075991 4.941588 5.405601 1.853357 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 -0.731991 0.859636 -0.199202 2 6 0 0.777912 0.853877 0.226948 3 6 0 1.540702 -0.393683 -0.259780 4 6 0 2.878390 -0.535592 -0.050037 5 1 0 1.066158 -1.303544 0.079108 6 1 0 1.259385 1.745856 -0.165047 7 1 0 0.834334 0.879088 1.306605 8 6 0 -1.563803 -0.476011 0.304819 9 6 0 -2.861356 -0.535371 -0.159582 10 1 0 -1.513995 -0.339657 1.393522 11 1 0 -3.062019 -0.798178 -1.185586 12 1 0 -3.754936 -0.317010 0.426863 13 1 0 -0.718779 0.958815 -1.289915 14 1 0 -1.171531 1.757950 0.229178 15 1 0 3.576925 0.120542 -0.532047 16 1 0 3.245337 -1.340995 0.558315 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6586708 1.5085898 1.3831525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6451135332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.021805 0.004072 0.015543 Ang= -3.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722309. 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. SCF Done: E(RHF) = -231.539547674 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0033 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 -0.030664558 -0.053548333 -0.001401891 2 6 0.032407622 -0.029924428 0.015847720 3 6 -0.066955774 0.041891391 -0.041560174 4 6 0.039333705 -0.012655344 0.015675100 5 1 0.016108982 0.005261532 -0.002073194 6 1 0.001300492 0.004801511 -0.000359957 7 1 -0.004279899 -0.003191244 -0.002315054 8 6 0.052937868 0.080062788 0.047727010 9 6 -0.030385635 -0.015204900 -0.001002145 10 1 0.001981837 -0.009902325 -0.008129707 11 1 0.004569320 0.007392958 0.020751340 12 1 -0.017020305 -0.013658914 -0.023901031 13 1 0.004540775 0.007062089 -0.009174799 14 1 0.006478040 -0.003175354 -0.014640814 15 1 -0.011808789 0.021737341 0.003811890 16 1 0.001456319 -0.026948768 0.000745706 ------------------------------------------------------------------- Cartesian Forces: Max 0.080062788 RMS 0.025988399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050158780 RMS 0.015292020 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00244 0.00249 0.01714 Eigenvalues --- 0.02089 0.03063 0.03084 0.03941 0.04503 Eigenvalues --- 0.05015 0.05319 0.05965 0.09264 0.09757 Eigenvalues --- 0.12730 0.12880 0.13015 0.13725 0.15961 Eigenvalues --- 0.16000 0.16000 0.16129 0.21977 0.22141 Eigenvalues --- 0.22671 0.24080 0.27869 0.28540 0.30513 Eigenvalues --- 0.33780 0.33875 0.33978 0.35286 0.37175 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37360 Eigenvalues --- 0.40530 0.62528 RFO step: Lambda=-9.05450184D-02 EMin= 2.29983468D-03 Quartic linear search produced a step of 0.36904. Iteration 1 RMS(Cart)= 0.11663820 RMS(Int)= 0.03730514 Iteration 2 RMS(Cart)= 0.04771613 RMS(Int)= 0.00845009 Iteration 3 RMS(Cart)= 0.00259207 RMS(Int)= 0.00817700 Iteration 4 RMS(Cart)= 0.00002288 RMS(Int)= 0.00817700 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00817700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96479 -0.00973 0.00949 -0.03711 -0.02762 2.93717 R2 3.12228 -0.03639 0.11165 -0.16118 -0.04953 3.07276 R3 2.06980 -0.00818 0.01120 -0.02885 -0.01766 2.05215 R4 2.05596 -0.00560 0.00795 -0.01934 -0.01138 2.04458 R5 2.91236 -0.00653 0.00091 -0.02080 -0.01989 2.89247 R6 2.05373 -0.00022 0.00743 -0.00710 0.00033 2.05406 R7 2.04359 0.00039 0.00506 -0.00362 0.00144 2.04503 R8 2.57276 -0.02024 -0.07942 0.01902 -0.06040 2.51237 R9 2.04220 0.00334 -0.00237 0.01055 0.00818 2.05038 R10 2.02721 0.00303 0.00122 0.00652 0.00774 2.03494 R11 2.02951 0.00001 0.00176 -0.00149 0.00026 2.02978 R12 2.60675 -0.03966 0.02369 -0.08590 -0.06221 2.54454 R13 2.07556 -0.00649 0.00003 -0.01757 -0.01754 2.05802 R14 2.03707 -0.00045 -0.00898 0.00708 -0.00191 2.03516 R15 2.06152 -0.01034 -0.00325 -0.02397 -0.02722 2.03430 A1 1.98088 -0.00236 0.02627 -0.03195 -0.00526 1.97563 A2 1.83300 0.00745 -0.02047 0.06521 0.04350 1.87650 A3 1.85969 0.01028 -0.01409 0.06524 0.04995 1.90964 A4 1.96389 -0.00240 0.01076 -0.02350 -0.01272 1.95117 A5 1.92193 -0.01142 0.00088 -0.07197 -0.07077 1.85116 A6 1.89885 -0.00002 -0.00519 0.00848 -0.00029 1.89856 A7 1.97526 0.00325 0.00178 0.01167 0.01340 1.98866 A8 1.90221 -0.00369 0.00076 -0.01559 -0.01499 1.88722 A9 1.89791 0.00341 -0.00024 0.01693 0.01680 1.91470 A10 1.90838 0.00318 0.00221 0.01883 0.02107 1.92945 A11 1.88426 -0.00614 -0.00344 -0.03017 -0.03356 1.85070 A12 1.89426 -0.00011 -0.00122 -0.00216 -0.00323 1.89103 A13 2.12003 0.02818 0.03867 0.08666 0.11309 2.23312 A14 1.94461 -0.00632 0.00946 0.00852 0.00275 1.94735 A15 1.87065 0.00289 -0.01033 0.08208 0.05815 1.92881 A16 2.10229 0.00714 0.00181 0.03083 0.03248 2.13477 A17 2.09572 0.00089 0.00027 0.00384 0.00395 2.09967 A18 2.08371 -0.00813 -0.00254 -0.03531 -0.03801 2.04570 A19 1.98848 0.05016 0.08827 0.10400 0.17410 2.16259 A20 1.75096 0.01611 0.07615 0.07144 0.13647 1.88742 A21 1.96244 -0.01510 -0.05150 0.03526 -0.05567 1.90677 A22 2.10136 0.00305 -0.00948 0.02332 0.01355 2.11492 A23 2.19063 -0.00706 0.01143 -0.04307 -0.03194 2.15869 A24 1.99104 0.00410 -0.00200 0.02054 0.01825 2.00929 D1 0.98551 0.00125 0.00083 0.01157 0.01258 0.99809 D2 3.11291 0.00485 0.00536 0.03229 0.03775 -3.13253 D3 -1.10824 0.00457 0.00418 0.03050 0.03478 -1.07346 D4 -1.16662 0.00048 -0.01483 0.01486 0.00099 -1.16563 D5 0.96078 0.00409 -0.01030 0.03557 0.02615 0.98693 D6 3.02282 0.00380 -0.01148 0.03378 0.02318 3.04600 D7 3.10372 -0.00739 0.00868 -0.05301 -0.04531 3.05841 D8 -1.05207 -0.00378 0.01321 -0.03230 -0.02014 -1.07221 D9 1.00997 -0.00407 0.01204 -0.03409 -0.02311 0.98686 D10 -3.05132 0.00723 -0.00082 0.05974 0.07364 -2.97768 D11 1.13133 -0.00841 0.00127 -0.07559 -0.08884 1.04249 D12 -0.97272 0.01351 -0.00184 0.10482 0.11735 -0.85537 D13 -3.07326 -0.00212 0.00026 -0.03051 -0.04513 -3.11839 D14 1.14889 0.00371 -0.00059 0.04838 0.06257 1.21145 D15 -0.95165 -0.01192 0.00150 -0.08695 -0.09991 -1.05157 D16 3.07555 -0.01400 -0.01364 -0.11893 -0.13277 2.94279 D17 -0.97815 0.01092 0.01352 0.09918 0.11320 -0.86495 D18 0.95161 -0.01377 -0.01736 -0.12042 -0.13828 0.81333 D19 -3.10209 0.01115 0.00979 0.09770 0.10769 -2.99440 D20 -1.10611 -0.01190 -0.01517 -0.11107 -0.12660 -1.23270 D21 1.12338 0.01302 0.01198 0.10704 0.11937 1.24275 D22 -1.15721 0.03051 0.04216 0.31933 0.36476 -0.79245 D23 2.04292 0.03280 0.05587 0.33332 0.39245 2.43537 D24 2.86411 0.01127 0.00699 0.14186 0.14559 3.00971 D25 -0.21894 0.01356 0.02070 0.15585 0.17328 -0.04566 D26 1.30798 -0.04108 -0.09191 -0.24271 -0.32214 0.98585 D27 -1.81366 -0.04659 -0.08724 -0.29412 -0.36887 -2.18253 D28 -2.99792 0.00150 0.03034 -0.06221 -0.04436 -3.04228 D29 0.16362 -0.00401 0.03501 -0.11362 -0.09109 0.07253 Item Value Threshold Converged? Maximum Force 0.050159 0.000450 NO RMS Force 0.015292 0.000300 NO Maximum Displacement 0.598841 0.001800 NO RMS Displacement 0.151281 0.001200 NO Predicted change in Energy=-8.143621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838119 0.896770 -0.678559 2 6 0 -0.687522 0.887352 -0.381710 3 6 0 -1.428916 -0.311722 -0.977846 4 6 0 -2.673232 -0.709093 -0.730233 5 1 0 -1.187693 -0.448672 -2.026804 6 1 0 -0.822569 0.921954 0.696275 7 1 0 -1.148242 1.767365 -0.811173 8 6 0 1.181628 0.861167 -2.267494 9 6 0 2.419913 0.680040 -2.764420 10 1 0 0.733570 1.738901 -2.731037 11 1 0 3.003397 -0.187190 -2.504997 12 1 0 2.890936 1.357812 -3.455526 13 1 0 1.278767 0.055525 -0.151851 14 1 0 1.272761 1.811875 -0.298731 15 1 0 -3.070292 -0.769005 0.268941 16 1 0 -3.299078 -1.060496 -1.529325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554281 0.000000 3 C 2.586402 1.530628 0.000000 4 C 3.861483 2.571604 1.329488 0.000000 5 H 2.780629 2.177491 1.085015 1.988905 0.000000 6 H 2.156082 1.086962 2.166170 2.849595 3.070357 7 H 2.172822 1.082185 2.104557 2.909465 2.527872 8 C 1.626033 2.655295 3.139076 4.437210 2.717958 9 C 2.626758 3.921280 4.357627 5.657537 3.851349 10 H 2.220986 2.874713 3.457611 4.647816 2.995442 11 H 3.033030 4.391568 4.689679 5.970451 4.226379 12 H 3.483986 4.740785 5.252366 6.531407 4.683998 13 H 1.085949 2.147339 2.854590 4.066627 3.138963 14 H 1.081943 2.168949 3.502845 4.702376 3.761669 15 H 4.352958 2.973963 2.111327 1.076845 2.986175 16 H 4.655222 3.454180 2.088612 1.074112 2.253832 6 7 8 9 10 6 H 0.000000 7 H 1.758744 0.000000 8 C 3.578328 2.893158 0.000000 9 C 4.748538 4.210603 1.346510 0.000000 10 H 3.851680 2.688477 1.089057 1.991495 0.000000 11 H 5.110416 4.891363 2.115254 1.076959 2.985470 12 H 5.587266 4.845131 2.140048 1.076506 2.307453 13 H 2.426031 3.042281 2.265931 2.918518 3.127809 14 H 2.484433 2.475043 2.188192 2.945612 2.492422 15 H 2.845033 3.360669 5.212465 6.437651 5.455165 16 H 3.875113 3.624725 4.930964 6.104243 5.054007 11 12 13 14 15 11 H 0.000000 12 H 1.817466 0.000000 13 H 2.927551 3.899911 0.000000 14 H 3.443686 3.576313 1.762492 0.000000 15 H 6.702458 7.343789 4.446485 5.083828 0.000000 16 H 6.437064 6.919157 4.909134 5.537743 1.836048 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 -0.699888 0.923042 -0.245637 2 6 0 0.776365 0.889997 0.239519 3 6 0 1.531737 -0.381265 -0.155611 4 6 0 2.838028 -0.614754 -0.074201 5 1 0 0.969445 -1.274218 0.096816 6 1 0 1.280492 1.770280 -0.150920 7 1 0 0.806210 0.931711 1.320487 8 6 0 -1.576249 -0.340408 0.283199 9 6 0 -2.819000 -0.626130 -0.149261 10 1 0 -1.569549 -0.325670 1.372135 11 1 0 -3.023894 -0.778742 -1.195478 12 1 0 -3.666453 -0.742894 0.504232 13 1 0 -0.686363 0.978639 -1.330078 14 1 0 -1.186266 1.808148 0.142467 15 1 0 3.572372 0.102913 -0.398680 16 1 0 3.198051 -1.573063 0.250981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9914930 1.5452453 1.3942705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7819519480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001807 0.001390 0.001667 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722350. 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. SCF Done: E(RHF) = -231.617056750 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0028 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 -0.015675216 -0.037412380 -0.029457919 2 6 0.013737567 -0.022791659 0.016109976 3 6 -0.028396519 0.032000794 -0.043740522 4 6 0.015245405 -0.010739779 0.021402970 5 1 0.011105427 0.001316491 0.003636510 6 1 -0.001532507 0.002884242 -0.000656845 7 1 -0.000549243 0.000619915 -0.001085509 8 6 0.037758035 0.067468873 0.029024002 9 6 -0.017691389 -0.027907787 0.010981743 10 1 -0.011584614 -0.006218174 0.003825207 11 1 0.007666776 0.008375822 0.012477383 12 1 -0.012447885 -0.009458567 -0.014508443 13 1 0.003845783 0.001785949 -0.004274979 14 1 0.001631472 0.000422099 -0.005261697 15 1 -0.007159714 0.013747753 -0.002373073 16 1 0.004046621 -0.014093592 0.003901196 ------------------------------------------------------------------- Cartesian Forces: Max 0.067468873 RMS 0.019194235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040770776 RMS 0.009460050 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.75D-02 DEPred=-8.14D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 8.4853D-01 2.7277D+00 Trust test= 9.52D-01 RLast= 9.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00249 0.00257 0.00309 0.01134 Eigenvalues --- 0.02088 0.02902 0.03096 0.03457 0.03852 Eigenvalues --- 0.04479 0.05287 0.05803 0.09400 0.10221 Eigenvalues --- 0.12964 0.13097 0.13809 0.14952 0.15954 Eigenvalues --- 0.16000 0.16001 0.16175 0.21729 0.22185 Eigenvalues --- 0.22260 0.23608 0.27643 0.28448 0.29564 Eigenvalues --- 0.33818 0.33874 0.33977 0.35323 0.37127 Eigenvalues --- 0.37212 0.37230 0.37230 0.37239 0.37347 Eigenvalues --- 0.39360 0.60488 RFO step: Lambda=-3.51705024D-02 EMin= 2.29959180D-03 Quartic linear search produced a step of 1.06905. Iteration 1 RMS(Cart)= 0.11742794 RMS(Int)= 0.07101655 Iteration 2 RMS(Cart)= 0.07108086 RMS(Int)= 0.01526225 Iteration 3 RMS(Cart)= 0.01104828 RMS(Int)= 0.01192144 Iteration 4 RMS(Cart)= 0.00019847 RMS(Int)= 0.01192053 Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.01192053 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01192053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93717 -0.00693 -0.02953 -0.00935 -0.03888 2.89829 R2 3.07276 -0.04077 -0.05295 -0.11405 -0.16700 2.90576 R3 2.05215 -0.00190 -0.01888 0.01032 -0.00855 2.04359 R4 2.04458 -0.00083 -0.01217 0.00818 -0.00399 2.04058 R5 2.89247 -0.00823 -0.02127 -0.02482 -0.04609 2.84638 R6 2.05406 -0.00037 0.00035 -0.00236 -0.00201 2.05205 R7 2.04503 0.00117 0.00154 0.00360 0.00514 2.05017 R8 2.51237 -0.00377 -0.06457 0.04274 -0.02183 2.49054 R9 2.05038 -0.00121 0.00874 -0.01502 -0.00628 2.04411 R10 2.03494 -0.00033 0.00827 -0.01030 -0.00203 2.03291 R11 2.02978 -0.00065 0.00028 -0.00336 -0.00308 2.02670 R12 2.54454 -0.02007 -0.06651 0.00515 -0.06136 2.48317 R13 2.05802 -0.00187 -0.01875 0.01067 -0.00808 2.04993 R14 2.03516 0.00041 -0.00204 0.00430 0.00226 2.03742 R15 2.03430 -0.00209 -0.02910 0.02037 -0.00873 2.02557 A1 1.97563 -0.00025 -0.00562 0.00962 0.00434 1.97997 A2 1.87650 0.00443 0.04650 -0.00095 0.04473 1.92123 A3 1.90964 0.00243 0.05340 -0.04304 0.00928 1.91892 A4 1.95117 -0.00243 -0.01360 -0.00258 -0.01701 1.93416 A5 1.85116 -0.00420 -0.07566 0.03492 -0.04079 1.81037 A6 1.89856 -0.00001 -0.00031 0.00051 -0.00376 1.89480 A7 1.98866 -0.00297 0.01433 -0.03651 -0.02221 1.96645 A8 1.88722 0.00147 -0.01602 0.03635 0.02024 1.90746 A9 1.91470 0.00081 0.01796 -0.01975 -0.00174 1.91296 A10 1.92945 0.00141 0.02253 -0.01153 0.01116 1.94061 A11 1.85070 0.00047 -0.03588 0.04091 0.00498 1.85568 A12 1.89103 -0.00119 -0.00345 -0.00976 -0.01305 1.87798 A13 2.23312 -0.00192 0.12090 -0.10863 -0.01856 2.21456 A14 1.94735 -0.00049 0.00294 0.05971 0.02936 1.97671 A15 1.92881 0.00994 0.06217 0.09799 0.13061 2.05941 A16 2.13477 0.00259 0.03472 -0.01586 0.01869 2.15346 A17 2.09967 0.00047 0.00423 -0.00014 0.00392 2.10359 A18 2.04570 -0.00302 -0.04064 0.01961 -0.02119 2.02450 A19 2.16259 0.01247 0.18612 -0.07360 0.07080 2.23339 A20 1.88742 0.00089 0.14589 -0.05219 0.05152 1.93894 A21 1.90677 0.00497 -0.05952 0.21727 0.10861 2.01538 A22 2.11492 0.00472 0.01449 0.02585 0.03975 2.15466 A23 2.15869 -0.00687 -0.03414 -0.02225 -0.05698 2.10172 A24 2.00929 0.00209 0.01952 -0.00350 0.01543 2.02473 D1 0.99809 0.00113 0.01345 0.01329 0.02725 1.02535 D2 -3.13253 0.00202 0.04036 0.00059 0.04129 -3.09123 D3 -1.07346 0.00190 0.03718 -0.00116 0.03636 -1.03710 D4 -1.16563 0.00116 0.00105 0.01085 0.01249 -1.15315 D5 0.98693 0.00205 0.02796 -0.00186 0.02653 1.01346 D6 3.04600 0.00193 0.02478 -0.00360 0.02159 3.06760 D7 3.05841 -0.00266 -0.04843 0.03421 -0.01498 3.04343 D8 -1.07221 -0.00177 -0.02153 0.02151 -0.00095 -1.07315 D9 0.98686 -0.00189 -0.02471 0.01977 -0.00588 0.98098 D10 -2.97768 0.00968 0.07873 0.10131 0.18858 -2.78910 D11 1.04249 -0.01131 -0.09497 -0.10446 -0.20712 0.83537 D12 -0.85537 0.01350 0.12545 0.10518 0.23778 -0.61760 D13 -3.11839 -0.00750 -0.04825 -0.10059 -0.15792 3.00688 D14 1.21145 0.00960 0.06688 0.12571 0.20125 1.41270 D15 -1.05157 -0.01139 -0.10681 -0.08006 -0.19444 -1.24601 D16 2.94279 -0.00854 -0.14193 -0.07007 -0.20857 2.73422 D17 -0.86495 0.00801 0.12101 0.06055 0.17843 -0.68652 D18 0.81333 -0.00940 -0.14782 -0.08266 -0.22734 0.58600 D19 -2.99440 0.00715 0.11512 0.04796 0.15966 -2.83474 D20 -1.23270 -0.00899 -0.13534 -0.08843 -0.22048 -1.45318 D21 1.24275 0.00756 0.12761 0.04219 0.16651 1.40926 D22 -0.79245 0.02004 0.38995 0.14645 0.54465 -0.24780 D23 2.43537 0.01975 0.41955 0.09453 0.52233 2.95770 D24 3.00971 0.00672 0.15565 0.02746 0.17486 -3.09862 D25 -0.04566 0.00643 0.18525 -0.02445 0.15254 0.10688 D26 0.98585 -0.02440 -0.34438 -0.16317 -0.50452 0.48133 D27 -2.18253 -0.02738 -0.39434 -0.15853 -0.54981 -2.73234 D28 -3.04228 -0.00483 -0.04742 -0.06801 -0.11849 3.12241 D29 0.07253 -0.00781 -0.09738 -0.06338 -0.16378 -0.09125 Item Value Threshold Converged? Maximum Force 0.040771 0.000450 NO RMS Force 0.009460 0.000300 NO Maximum Displacement 0.552941 0.001800 NO RMS Displacement 0.177474 0.001200 NO Predicted change in Energy=-6.235304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831382 0.871842 -0.651556 2 6 0 -0.679611 0.908137 -0.391083 3 6 0 -1.419597 -0.187400 -1.112872 4 6 0 -2.592210 -0.695343 -0.790486 5 1 0 -1.043069 -0.372039 -2.109966 6 1 0 -0.860328 0.864940 0.678802 7 1 0 -1.089431 1.844237 -0.755474 8 6 0 1.198951 0.999319 -2.139187 9 6 0 2.321059 0.650555 -2.727349 10 1 0 0.663758 1.820104 -2.604616 11 1 0 2.962864 -0.136031 -2.364318 12 1 0 2.613715 1.106804 -3.652079 13 1 0 1.260195 -0.024686 -0.225140 14 1 0 1.304352 1.729243 -0.196368 15 1 0 -3.065537 -0.533999 0.161989 16 1 0 -3.104943 -1.353100 -1.464785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533709 0.000000 3 C 2.530160 1.506241 0.000000 4 C 3.767804 2.527589 1.317938 0.000000 5 H 2.681001 2.173824 1.081694 2.060434 0.000000 6 H 2.152158 1.085900 2.151812 2.755486 3.056262 7 H 2.155429 1.084904 2.089088 2.951107 2.597821 8 C 1.537662 2.567719 3.052609 4.366209 2.628333 9 C 2.564571 3.811628 4.159473 5.450054 3.569904 10 H 2.177554 2.745187 3.255110 4.496651 2.821954 11 H 2.914203 4.272185 4.557929 5.800743 4.020932 12 H 3.497865 4.638918 4.938638 6.207906 4.235228 13 H 1.081422 2.158829 2.827690 3.951002 2.996373 14 H 1.079830 2.155977 3.454475 4.627611 3.686140 15 H 4.221874 2.842233 2.110574 1.075770 3.046045 16 H 4.594165 3.485436 2.079204 1.072482 2.372775 6 7 8 9 10 6 H 0.000000 7 H 1.751759 0.000000 8 C 3.492815 2.804504 0.000000 9 C 4.665732 4.116383 1.314038 0.000000 10 H 3.743797 2.548250 1.084779 2.032131 0.000000 11 H 4.987918 4.788625 2.109761 1.078157 3.028217 12 H 5.557338 4.758930 2.074114 1.071884 2.325577 13 H 2.470863 3.048749 2.171615 2.800435 3.069348 14 H 2.489735 2.460898 2.078087 2.933109 2.493647 15 H 2.662155 3.225328 5.082553 6.226304 5.206107 16 H 3.814834 3.845565 4.950979 5.920320 5.056831 11 12 13 14 15 11 H 0.000000 12 H 1.823423 0.000000 13 H 2.736340 3.854374 0.000000 14 H 3.306042 3.747506 1.754721 0.000000 15 H 6.548452 7.035144 4.372783 4.934228 0.000000 16 H 6.253694 6.598365 4.728195 5.527350 1.821778 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 -0.681715 0.906638 -0.300127 2 6 0 0.760213 0.892445 0.222275 3 6 0 1.455237 -0.420314 -0.027458 4 6 0 2.754907 -0.625426 -0.103255 5 1 0 0.813602 -1.278372 0.121211 6 1 0 1.310036 1.717965 -0.219756 7 1 0 0.759290 1.037257 1.297470 8 6 0 -1.568272 -0.185303 0.321231 9 6 0 -2.694757 -0.674779 -0.145826 10 1 0 -1.462117 -0.207049 1.400584 11 1 0 -2.941671 -0.700961 -1.195002 12 1 0 -3.400920 -1.137062 0.514904 13 1 0 -0.686298 0.837505 -1.379327 14 1 0 -1.168682 1.826511 -0.012500 15 1 0 3.473983 0.167373 -0.211331 16 1 0 3.149108 -1.622735 -0.117301 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8470278 1.6521189 1.4795398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9577220402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.014769 -0.000362 -0.000137 Ang= 1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722546. 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. SCF Done: E(RHF) = -231.676325143 A.U. after 14 cycles NFock= 14 Conv=0.27D-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 0.003160844 -0.014530911 -0.017557509 2 6 -0.000878670 -0.004897934 0.006699166 3 6 -0.011909950 0.011049811 -0.017136153 4 6 0.006583696 -0.007781238 0.006470119 5 1 0.001864429 -0.004922580 0.004656637 6 1 -0.001504264 0.000356127 -0.000918420 7 1 0.002292744 0.003558134 0.000486637 8 6 0.004738589 0.039867058 0.015726863 9 6 -0.000220980 -0.019908455 -0.003529071 10 1 -0.004891624 -0.006910984 -0.001565511 11 1 0.001286131 0.006025195 0.004135000 12 1 -0.001579190 -0.004180226 -0.004195814 13 1 0.001450407 -0.001419697 0.001224581 14 1 -0.000071560 0.001979568 0.006178371 15 1 0.000389390 0.003219940 -0.001126228 16 1 -0.000709991 -0.001503807 0.000451332 ------------------------------------------------------------------- Cartesian Forces: Max 0.039867058 RMS 0.008979646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011510004 RMS 0.003896796 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.93D-02 DEPred=-6.24D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 1.4270D+00 4.0008D+00 Trust test= 9.51D-01 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00248 0.00273 0.00692 Eigenvalues --- 0.02077 0.02732 0.03042 0.03206 0.03979 Eigenvalues --- 0.04429 0.05301 0.05712 0.09250 0.10448 Eigenvalues --- 0.12918 0.13160 0.14644 0.15804 0.15994 Eigenvalues --- 0.16000 0.16032 0.16704 0.21923 0.22011 Eigenvalues --- 0.22397 0.23378 0.27522 0.28405 0.29503 Eigenvalues --- 0.33823 0.33894 0.33975 0.35321 0.37102 Eigenvalues --- 0.37207 0.37230 0.37234 0.37250 0.37378 Eigenvalues --- 0.38171 0.60546 RFO step: Lambda=-1.23521540D-02 EMin= 2.29810065D-03 Quartic linear search produced a step of 0.40074. Iteration 1 RMS(Cart)= 0.09613171 RMS(Int)= 0.02878445 Iteration 2 RMS(Cart)= 0.03424356 RMS(Int)= 0.00755920 Iteration 3 RMS(Cart)= 0.00143250 RMS(Int)= 0.00745923 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00745923 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00745923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 0.00372 -0.01558 0.02163 0.00605 2.90434 R2 2.90576 -0.00915 -0.06692 -0.01317 -0.08010 2.82566 R3 2.04359 0.00223 -0.00343 0.00592 0.00250 2.04609 R4 2.04058 0.00414 -0.00160 0.01299 0.01139 2.05197 R5 2.84638 0.00502 -0.01847 0.03095 0.01248 2.85886 R6 2.05205 -0.00067 -0.00080 -0.00305 -0.00386 2.04820 R7 2.05017 0.00204 0.00206 0.00546 0.00752 2.05769 R8 2.49054 -0.00182 -0.00875 0.00247 -0.00627 2.48427 R9 2.04411 -0.00280 -0.00251 -0.00768 -0.01019 2.03391 R10 2.03291 -0.00069 -0.00081 -0.00119 -0.00201 2.03090 R11 2.02670 0.00098 -0.00123 0.00391 0.00268 2.02938 R12 2.48317 0.00596 -0.02459 0.01459 -0.01000 2.47317 R13 2.04993 -0.00214 -0.00324 -0.00870 -0.01194 2.03799 R14 2.03742 -0.00224 0.00091 -0.00800 -0.00710 2.03032 R15 2.02557 0.00141 -0.00350 0.00462 0.00112 2.02669 A1 1.97997 -0.00284 0.00174 -0.01847 -0.01675 1.96322 A2 1.92123 0.00070 0.01792 -0.01315 0.00462 1.92585 A3 1.91892 -0.00142 0.00372 -0.00912 -0.00539 1.91353 A4 1.93416 0.00074 -0.00682 0.00260 -0.00448 1.92968 A5 1.81037 0.00396 -0.01634 0.05643 0.04007 1.85045 A6 1.89480 -0.00101 -0.00151 -0.01513 -0.01708 1.87772 A7 1.96645 0.00064 -0.00890 0.01234 0.00328 1.96972 A8 1.90746 0.00097 0.00811 -0.00970 -0.00172 1.90574 A9 1.91296 -0.00256 -0.00070 -0.01388 -0.01499 1.89797 A10 1.94061 -0.00214 0.00447 -0.02888 -0.02428 1.91632 A11 1.85568 0.00334 0.00199 0.04579 0.04784 1.90352 A12 1.87798 -0.00030 -0.00523 -0.00517 -0.01027 1.86771 A13 2.21456 -0.00548 -0.00744 -0.00987 -0.04234 2.17222 A14 1.97671 0.00460 0.01177 0.04578 0.03268 2.00939 A15 2.05941 0.00226 0.05234 0.01254 0.03953 2.09894 A16 2.15346 -0.00303 0.00749 -0.02327 -0.01830 2.13516 A17 2.10359 0.00252 0.00157 0.02153 0.02058 2.12417 A18 2.02450 0.00058 -0.00849 0.00826 -0.00276 2.02175 A19 2.23339 -0.00698 0.02837 -0.03705 -0.03310 2.20029 A20 1.93894 0.00570 0.02064 0.06384 0.05970 1.99864 A21 2.01538 0.00502 0.04353 0.04017 0.05933 2.07472 A22 2.15466 -0.00253 0.01593 -0.02638 -0.01063 2.14403 A23 2.10172 0.00237 -0.02283 0.02815 0.00514 2.10686 A24 2.02473 0.00020 0.00618 0.00057 0.00658 2.03130 D1 1.02535 0.00105 0.01092 0.04057 0.05152 1.07687 D2 -3.09123 -0.00054 0.01655 0.00473 0.02128 -3.06995 D3 -1.03710 -0.00183 0.01457 -0.01531 -0.00059 -1.03769 D4 -1.15315 0.00164 0.00500 0.06122 0.06620 -1.08695 D5 1.01346 0.00004 0.01063 0.02538 0.03596 1.04942 D6 3.06760 -0.00124 0.00865 0.00535 0.01409 3.08169 D7 3.04343 0.00334 -0.00600 0.09382 0.08771 3.13114 D8 -1.07315 0.00174 -0.00038 0.05798 0.05747 -1.01568 D9 0.98098 0.00045 -0.00236 0.03795 0.03560 1.01659 D10 -2.78910 0.00623 0.07557 0.13066 0.20581 -2.58329 D11 0.83537 -0.00463 -0.08300 -0.04384 -0.12643 0.70894 D12 -0.61760 0.00560 0.09529 0.10124 0.19599 -0.42160 D13 3.00688 -0.00526 -0.06328 -0.07326 -0.13625 2.87063 D14 1.41270 0.00692 0.08065 0.11557 0.19594 1.60864 D15 -1.24601 -0.00394 -0.07792 -0.05893 -0.13630 -1.38231 D16 2.73422 -0.00367 -0.08358 -0.16144 -0.24291 2.49130 D17 -0.68652 0.00276 0.07150 0.04530 0.11443 -0.57210 D18 0.58600 -0.00380 -0.09110 -0.13611 -0.22512 0.36088 D19 -2.83474 0.00262 0.06398 0.07063 0.13222 -2.70253 D20 -1.45318 -0.00426 -0.08835 -0.14147 -0.22730 -1.68048 D21 1.40926 0.00216 0.06673 0.06527 0.13004 1.53930 D22 -0.24780 0.00588 0.21826 0.00436 0.22495 -0.02285 D23 2.95770 0.00440 0.20932 -0.12338 0.08841 3.04611 D24 -3.09862 -0.00106 0.07007 -0.21538 -0.14778 3.03678 D25 0.10688 -0.00254 0.06113 -0.34312 -0.28433 -0.17745 D26 0.48133 -0.01151 -0.20218 -0.15575 -0.36003 0.12130 D27 -2.73234 -0.01074 -0.22033 -0.11516 -0.33758 -3.06992 D28 3.12241 -0.00029 -0.04748 0.02930 -0.01609 3.10632 D29 -0.09125 0.00048 -0.06563 0.06989 0.00636 -0.08489 Item Value Threshold Converged? Maximum Force 0.011510 0.000450 NO RMS Force 0.003897 0.000300 NO Maximum Displacement 0.395390 0.001800 NO RMS Displacement 0.115451 0.001200 NO Predicted change in Energy=-1.548332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829188 0.893957 -0.653291 2 6 0 -0.691915 0.955850 -0.442313 3 6 0 -1.438041 -0.096823 -1.232169 4 6 0 -2.499093 -0.739856 -0.797549 5 1 0 -0.996500 -0.356373 -2.178793 6 1 0 -0.909926 0.845612 0.613655 7 1 0 -1.046619 1.941472 -0.739642 8 6 0 1.219494 1.136736 -2.076165 9 6 0 2.248008 0.612957 -2.693120 10 1 0 0.660863 1.918263 -2.566288 11 1 0 2.867669 -0.145835 -2.251992 12 1 0 2.486424 0.897572 -3.699279 13 1 0 1.218631 -0.055804 -0.308877 14 1 0 1.310190 1.675618 -0.073006 15 1 0 -2.910637 -0.574349 0.181345 16 1 0 -3.046190 -1.416413 -1.427006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536912 0.000000 3 C 2.541077 1.512843 0.000000 4 C 3.710473 2.503498 1.314617 0.000000 5 H 2.687679 2.197740 1.076300 2.076699 0.000000 6 H 2.152209 1.083859 2.138727 2.651539 3.041386 7 H 2.150209 1.088885 2.133176 3.050009 2.711782 8 C 1.495277 2.521047 3.049015 4.357103 2.674049 9 C 2.500583 3.718448 4.028042 5.287557 3.425050 10 H 2.176487 2.695833 3.200912 4.492144 2.840946 11 H 2.791490 4.142377 4.425108 5.591994 3.870592 12 H 3.467635 4.551161 4.740979 5.996382 4.001877 13 H 1.082744 2.165973 2.812838 3.811588 2.914401 14 H 1.085858 2.159371 3.469579 4.568383 3.726144 15 H 4.103515 2.766439 2.096329 1.074707 3.046586 16 H 4.577663 3.484230 2.089360 1.073900 2.426952 6 7 8 9 10 6 H 0.000000 7 H 1.746713 0.000000 8 C 3.443010 2.751212 0.000000 9 C 4.578365 4.054084 1.308746 0.000000 10 H 3.705400 2.500534 1.078459 2.058868 0.000000 11 H 4.844081 4.686759 2.095801 1.074402 3.037972 12 H 5.489926 4.725630 2.072875 1.072476 2.378687 13 H 2.488849 3.050579 2.132009 2.681692 3.050238 14 H 2.467657 2.463663 2.076359 2.978884 2.587848 15 H 2.491190 3.263761 5.008209 6.023609 5.149584 16 H 3.720844 3.968141 5.013586 5.809468 5.114711 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 H 2.550123 3.743134 0.000000 14 H 3.239045 3.890853 1.749812 0.000000 15 H 6.284391 6.808382 4.190473 4.789826 0.000000 16 H 6.104809 6.413078 4.614127 5.511082 1.820505 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 -0.687422 0.887128 -0.346437 2 6 0 0.737511 0.890392 0.229455 3 6 0 1.422602 -0.453155 0.110191 4 6 0 2.699654 -0.615894 -0.156032 5 1 0 0.771254 -1.306654 0.185735 6 1 0 1.324584 1.648020 -0.276604 7 1 0 0.689764 1.173262 1.279872 8 6 0 -1.590777 -0.066449 0.368053 9 6 0 -2.586688 -0.729050 -0.162927 10 1 0 -1.465899 -0.083888 1.439115 11 1 0 -2.789388 -0.729808 -1.218034 12 1 0 -3.222056 -1.343098 0.444903 13 1 0 -0.664506 0.667516 -1.406428 14 1 0 -1.132513 1.870050 -0.224597 15 1 0 3.360356 0.213243 -0.332096 16 1 0 3.159131 -1.586478 -0.145683 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5183314 1.7232139 1.5395752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6622644917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.020833 0.001924 -0.002932 Ang= 2.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722768. 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. SCF Done: E(RHF) = -231.687983672 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003048293 -0.001848402 0.003186628 2 6 -0.002973742 0.000575072 0.003153753 3 6 0.008966112 -0.005400952 0.004647234 4 6 -0.006511343 0.002757058 -0.002966525 5 1 -0.005359486 0.004378816 -0.003374468 6 1 -0.001510816 0.000431117 0.000450722 7 1 0.000802496 -0.000635029 -0.000682917 8 6 0.000155101 0.014077224 -0.001892389 9 6 0.002565616 -0.009187506 -0.008740712 10 1 -0.001757571 -0.002293506 -0.001672852 11 1 -0.000034360 0.000389521 0.001028441 12 1 0.002459588 0.000215973 -0.000433569 13 1 -0.000055908 -0.001256469 0.000659621 14 1 -0.002791325 0.000077622 0.005244699 15 1 -0.000478966 0.001957447 -0.000325601 16 1 0.003476312 -0.004237988 0.001717933 ------------------------------------------------------------------- Cartesian Forces: Max 0.014077224 RMS 0.003973099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012548318 RMS 0.002688191 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.17D-02 DEPred=-1.55D-02 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 2.4000D+00 2.7391D+00 Trust test= 7.53D-01 RLast= 9.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00245 0.00249 0.00378 0.00584 Eigenvalues --- 0.02019 0.02523 0.03011 0.03309 0.03961 Eigenvalues --- 0.04545 0.05312 0.05736 0.09264 0.10327 Eigenvalues --- 0.12924 0.13066 0.14875 0.15982 0.15996 Eigenvalues --- 0.16002 0.16033 0.16614 0.21745 0.22005 Eigenvalues --- 0.22239 0.23060 0.27590 0.28401 0.29541 Eigenvalues --- 0.33813 0.33867 0.33982 0.35311 0.37154 Eigenvalues --- 0.37211 0.37228 0.37234 0.37248 0.37337 Eigenvalues --- 0.39299 0.60398 RFO step: Lambda=-8.81258978D-03 EMin= 2.27201998D-03 Quartic linear search produced a step of -0.00868. Iteration 1 RMS(Cart)= 0.07756546 RMS(Int)= 0.03684183 Iteration 2 RMS(Cart)= 0.03366941 RMS(Int)= 0.00415153 Iteration 3 RMS(Cart)= 0.00344709 RMS(Int)= 0.00197474 Iteration 4 RMS(Cart)= 0.00003330 RMS(Int)= 0.00197443 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00197443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90434 0.00391 -0.00005 0.02189 0.02183 2.92618 R2 2.82566 0.01255 0.00070 -0.00873 -0.00804 2.81763 R3 2.04609 0.00129 -0.00002 0.00715 0.00712 2.05321 R4 2.05197 0.00162 -0.00010 0.01232 0.01222 2.06419 R5 2.85886 0.00049 -0.00011 0.01355 0.01344 2.87230 R6 2.04820 0.00070 0.00003 -0.00102 -0.00099 2.04721 R7 2.05769 -0.00065 -0.00007 0.00171 0.00164 2.05934 R8 2.48427 0.00208 0.00005 0.02514 0.02519 2.50946 R9 2.03391 -0.00029 0.00009 -0.00735 -0.00726 2.02665 R10 2.03090 0.00019 0.00002 -0.00179 -0.00177 2.02913 R11 2.02938 -0.00011 -0.00002 0.00121 0.00119 2.03057 R12 2.47317 0.01120 0.00009 0.02312 0.02321 2.49638 R13 2.03799 0.00001 0.00010 -0.00394 -0.00384 2.03416 R14 2.03032 0.00013 0.00006 -0.00256 -0.00250 2.02782 R15 2.02669 0.00101 -0.00001 0.00840 0.00839 2.03508 A1 1.96322 0.00073 0.00015 -0.00868 -0.00860 1.95462 A2 1.92585 -0.00107 -0.00004 -0.01726 -0.01768 1.90817 A3 1.91353 -0.00317 0.00005 -0.02757 -0.02784 1.88569 A4 1.92968 -0.00031 0.00004 -0.00646 -0.00674 1.92294 A5 1.85045 0.00377 -0.00035 0.07243 0.07217 1.92262 A6 1.87772 0.00015 0.00015 -0.00971 -0.01035 1.86737 A7 1.96972 -0.00155 -0.00003 -0.00666 -0.00674 1.96298 A8 1.90574 0.00131 0.00001 0.00877 0.00866 1.91440 A9 1.89797 0.00009 0.00013 -0.01135 -0.01123 1.88674 A10 1.91632 -0.00033 0.00021 -0.02136 -0.02111 1.89521 A11 1.90352 0.00079 -0.00042 0.03357 0.03323 1.93675 A12 1.86771 -0.00024 0.00009 -0.00267 -0.00244 1.86527 A13 2.17222 0.00029 0.00037 -0.03646 -0.03831 2.13391 A14 2.00939 0.00121 -0.00028 0.03265 0.03013 2.03952 A15 2.09894 -0.00137 -0.00034 0.01224 0.00970 2.10863 A16 2.13516 -0.00110 0.00016 -0.01758 -0.02539 2.10977 A17 2.12417 0.00052 -0.00018 0.01813 0.00998 2.13416 A18 2.02175 0.00078 0.00002 0.01362 0.00556 2.02731 A19 2.20029 -0.00199 0.00029 -0.05934 -0.06308 2.13722 A20 1.99864 0.00172 -0.00052 0.02735 0.02283 2.02147 A21 2.07472 0.00066 -0.00052 0.05409 0.04952 2.12424 A22 2.14403 -0.00237 0.00009 -0.02072 -0.02109 2.12294 A23 2.10686 0.00303 -0.00004 0.02516 0.02465 2.13151 A24 2.03130 -0.00059 -0.00006 -0.00208 -0.00260 2.02870 D1 1.07687 -0.00072 -0.00045 0.02156 0.02126 1.09813 D2 -3.06995 -0.00126 -0.00018 -0.00401 -0.00407 -3.07402 D3 -1.03769 -0.00077 0.00001 -0.00868 -0.00852 -1.04621 D4 -1.08695 -0.00004 -0.00057 0.04921 0.04875 -1.03820 D5 1.04942 -0.00058 -0.00031 0.02364 0.02342 1.07284 D6 3.08169 -0.00009 -0.00012 0.01897 0.01896 3.10065 D7 3.13114 0.00236 -0.00076 0.08847 0.08747 -3.06457 D8 -1.01568 0.00182 -0.00050 0.06291 0.06214 -0.95353 D9 1.01659 0.00231 -0.00031 0.05824 0.05769 1.07428 D10 -2.58329 0.00253 -0.00179 0.14820 0.14586 -2.43743 D11 0.70894 -0.00058 0.00110 -0.03077 -0.02894 0.68000 D12 -0.42160 0.00143 -0.00170 0.11449 0.11206 -0.30954 D13 2.87063 -0.00168 0.00118 -0.06447 -0.06274 2.80789 D14 1.60864 0.00356 -0.00170 0.14036 0.13801 1.74665 D15 -1.38231 0.00046 0.00118 -0.03861 -0.03679 -1.41910 D16 2.49130 0.00062 0.00211 -0.00166 0.00072 2.49202 D17 -0.57210 -0.00137 -0.00099 -0.12697 -0.12812 -0.70022 D18 0.36088 0.00025 0.00195 0.00709 0.00914 0.37001 D19 -2.70253 -0.00174 -0.00115 -0.11821 -0.11970 -2.82222 D20 -1.68048 0.00026 0.00197 0.00305 0.00531 -1.67517 D21 1.53930 -0.00173 -0.00113 -0.12226 -0.12353 1.41578 D22 -0.02285 0.00048 -0.00195 0.09729 0.09625 0.07340 D23 3.04611 0.00384 -0.00077 0.34174 0.34077 -2.89631 D24 3.03678 0.00267 0.00128 0.22934 0.23083 -3.01558 D25 -0.17745 0.00603 0.00247 0.47379 0.47535 0.29790 D26 0.12130 -0.00222 0.00313 -0.15084 -0.14858 -0.02729 D27 -3.06992 -0.00038 0.00293 -0.09204 -0.08998 3.12328 D28 3.10632 0.00108 0.00014 0.03254 0.03355 3.13987 D29 -0.08489 0.00292 -0.00006 0.09134 0.09215 0.00725 Item Value Threshold Converged? Maximum Force 0.012548 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.363901 0.001800 NO RMS Displacement 0.101981 0.001200 NO Predicted change in Energy=-7.036025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846321 0.918854 -0.654434 2 6 0 -0.688280 0.966685 -0.453287 3 6 0 -1.415652 -0.079810 -1.281562 4 6 0 -2.483557 -0.725964 -0.828229 5 1 0 -1.056074 -0.244390 -2.278449 6 1 0 -0.924600 0.805486 0.591597 7 1 0 -1.031532 1.970110 -0.704044 8 6 0 1.234995 1.226811 -2.060581 9 6 0 2.194843 0.572996 -2.690131 10 1 0 0.668029 2.003472 -2.544365 11 1 0 2.760356 -0.199987 -2.206201 12 1 0 2.460131 0.788643 -3.711339 13 1 0 1.215942 -0.062408 -0.369798 14 1 0 1.299676 1.641103 0.028207 15 1 0 -2.913190 -0.480037 0.124619 16 1 0 -2.865862 -1.608981 -1.306493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548465 0.000000 3 C 2.550910 1.519955 0.000000 4 C 3.718025 2.495729 1.327948 0.000000 5 H 2.758563 2.221079 1.072459 2.091114 0.000000 6 H 2.168318 1.083336 2.129227 2.606068 3.058871 7 H 2.152657 1.089754 2.164081 3.064737 2.717235 8 C 1.491025 2.519929 3.056151 4.377174 2.731465 9 C 2.466210 3.670267 3.930127 5.200135 3.377287 10 H 2.186327 2.699464 3.205691 4.508595 2.845369 11 H 2.706163 4.040658 4.278837 5.447392 3.817372 12 H 3.459192 4.534214 4.656149 5.920001 3.934976 13 H 1.086514 2.166117 2.785123 3.786391 2.972899 14 H 1.092325 2.153751 3.471317 4.544154 3.798066 15 H 4.086287 2.716102 2.092880 1.073771 3.046169 16 H 4.538219 3.479064 2.107628 1.074530 2.466200 6 7 8 9 10 6 H 0.000000 7 H 1.745414 0.000000 8 C 3.446072 2.744053 0.000000 9 C 4.533731 4.038065 1.321028 0.000000 10 H 3.715628 2.505274 1.076429 2.097301 0.000000 11 H 4.734717 4.619979 2.093725 1.073077 3.057355 12 H 5.474665 4.757247 2.101893 1.076916 2.459527 13 H 2.501888 3.048605 2.126310 2.597292 3.049067 14 H 2.441940 2.465556 2.130459 3.054756 2.673652 15 H 2.413530 3.198522 4.989576 5.926525 5.110422 16 H 3.633304 4.066646 5.042559 5.682096 5.202935 11 12 13 14 15 11 H 0.000000 12 H 1.825642 0.000000 13 H 2.403438 3.665814 0.000000 14 H 3.242804 4.007188 1.751390 0.000000 15 H 6.140055 6.722850 4.179545 4.717708 0.000000 16 H 5.869333 6.316494 4.464350 5.449420 1.823413 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 -0.706402 0.887833 -0.371842 2 6 0 0.730082 0.897316 0.206232 3 6 0 1.391772 -0.469473 0.140532 4 6 0 2.683615 -0.619488 -0.127951 5 1 0 0.776106 -1.317293 0.369279 6 1 0 1.340319 1.603213 -0.344164 7 1 0 0.679239 1.256967 1.233670 8 6 0 -1.616183 0.000418 0.407868 9 6 0 -2.513944 -0.777741 -0.169723 10 1 0 -1.482240 0.013684 1.475849 11 1 0 -2.647537 -0.788866 -1.234394 12 1 0 -3.157182 -1.428978 0.397625 13 1 0 -0.673921 0.571377 -1.410742 14 1 0 -1.081747 1.913599 -0.362178 15 1 0 3.325159 0.233743 -0.243714 16 1 0 3.108170 -1.570636 -0.391928 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1826596 1.7612127 1.5657979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6011099659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014718 0.001608 -0.001806 Ang= 1.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722795. 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. SCF Done: E(RHF) = -231.685722545 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.004591519 -0.000991445 0.016151200 2 6 -0.003860499 0.004415661 -0.003234384 3 6 -0.016171635 0.002764023 0.008601840 4 6 0.019973285 -0.004397947 0.000168250 5 1 0.005622284 -0.006398398 0.001398646 6 1 0.000795857 0.000570667 0.000342697 7 1 -0.000041085 -0.001507030 -0.001678978 8 6 0.008790142 -0.007594278 -0.008202591 9 6 -0.004352908 0.007837391 -0.006219027 10 1 0.002995950 0.000606644 -0.001986251 11 1 -0.000660434 -0.001495665 0.000081923 12 1 -0.000036202 0.000380348 0.002657169 13 1 -0.000239673 0.001496296 -0.000577123 14 1 -0.001762104 -0.001016545 -0.002683966 15 1 0.001208514 -0.002792514 0.002392581 16 1 -0.007669971 0.008122790 -0.007211986 ------------------------------------------------------------------- Cartesian Forces: Max 0.019973285 RMS 0.005986340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014591880 RMS 0.003873855 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.26D-03 DEPred=-7.04D-03 R=-3.21D-01 Trust test=-3.21D-01 RLast= 7.68D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00313 0.00603 0.01883 Eigenvalues --- 0.02472 0.02983 0.03219 0.03637 0.04150 Eigenvalues --- 0.04524 0.05315 0.05810 0.09190 0.09703 Eigenvalues --- 0.12733 0.12881 0.15031 0.15893 0.15992 Eigenvalues --- 0.16000 0.16018 0.16162 0.21558 0.21997 Eigenvalues --- 0.22474 0.23559 0.26841 0.28574 0.29640 Eigenvalues --- 0.33800 0.33813 0.33970 0.34982 0.35327 Eigenvalues --- 0.37205 0.37232 0.37234 0.37250 0.37291 Eigenvalues --- 0.37820 0.59025 RFO step: Lambda=-3.00496630D-03 EMin= 2.29783056D-03 Quartic linear search produced a step of -0.60476. Iteration 1 RMS(Cart)= 0.05989308 RMS(Int)= 0.02521340 Iteration 2 RMS(Cart)= 0.02704254 RMS(Int)= 0.00280787 Iteration 3 RMS(Cart)= 0.00169981 RMS(Int)= 0.00217849 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00217849 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92618 0.00027 -0.01320 0.01327 0.00006 2.92624 R2 2.81763 0.01459 0.00486 0.04478 0.04964 2.86727 R3 2.05321 -0.00158 -0.00431 0.00126 -0.00305 2.05016 R4 2.06419 -0.00308 -0.00739 0.00159 -0.00580 2.05839 R5 2.87230 -0.00247 -0.00813 -0.00315 -0.01127 2.86102 R6 2.04721 0.00007 0.00060 0.00203 0.00263 2.04984 R7 2.05934 -0.00099 -0.00099 -0.00264 -0.00363 2.05571 R8 2.50946 -0.01291 -0.01523 -0.00689 -0.02212 2.48734 R9 2.02665 0.00157 0.00439 0.00125 0.00564 2.03229 R10 2.02913 0.00100 0.00107 0.00226 0.00333 2.03246 R11 2.03057 -0.00074 -0.00072 -0.00095 -0.00167 2.02889 R12 2.49638 -0.00534 -0.01404 0.01246 -0.00157 2.49481 R13 2.03416 -0.00025 0.00232 -0.00222 0.00010 2.03426 R14 2.02782 0.00077 0.00151 0.00119 0.00270 2.03052 R15 2.03508 -0.00245 -0.00507 -0.00156 -0.00664 2.02844 A1 1.95462 0.00221 0.00520 0.00443 0.00969 1.96431 A2 1.90817 -0.00107 0.01069 -0.01315 -0.00222 1.90596 A3 1.88569 -0.00005 0.01684 -0.01560 0.00145 1.88714 A4 1.92294 -0.00023 0.00407 -0.00894 -0.00468 1.91826 A5 1.92262 -0.00158 -0.04365 0.03266 -0.01105 1.91157 A6 1.86737 0.00065 0.00626 0.00012 0.00684 1.87421 A7 1.96298 -0.00280 0.00408 -0.01281 -0.00873 1.95425 A8 1.91440 -0.00039 -0.00523 0.00501 -0.00014 1.91425 A9 1.88674 0.00170 0.00679 0.00448 0.01113 1.89787 A10 1.89521 0.00174 0.01277 -0.00027 0.01252 1.90773 A11 1.93675 -0.00023 -0.02010 -0.00094 -0.02106 1.91569 A12 1.86527 0.00010 0.00148 0.00554 0.00695 1.87222 A13 2.13391 0.00739 0.02317 0.01615 0.04064 2.17455 A14 2.03952 -0.00384 -0.01822 -0.00665 -0.02352 2.01600 A15 2.10863 -0.00351 -0.00586 -0.01444 -0.01899 2.08964 A16 2.10977 0.00136 0.01535 0.00634 0.01185 2.12162 A17 2.13416 0.00008 -0.00604 0.01158 -0.00430 2.12985 A18 2.02731 -0.00028 -0.00336 0.00768 -0.00564 2.02167 A19 2.13722 0.01008 0.03815 0.00964 0.05039 2.18761 A20 2.02147 -0.00175 -0.01381 0.01520 0.00399 2.02546 A21 2.12424 -0.00831 -0.02995 -0.02682 -0.05417 2.07007 A22 2.12294 -0.00014 0.01275 -0.01270 0.00033 2.12327 A23 2.13151 -0.00014 -0.01491 0.01351 -0.00112 2.13039 A24 2.02870 0.00029 0.00157 -0.00108 0.00077 2.02947 D1 1.09813 0.00032 -0.01286 0.04549 0.03252 1.13064 D2 -3.07402 0.00040 0.00246 0.04012 0.04249 -3.03153 D3 -1.04621 0.00125 0.00515 0.05194 0.05704 -0.98917 D4 -1.03820 -0.00012 -0.02948 0.06309 0.03352 -1.00468 D5 1.07284 -0.00005 -0.01416 0.05773 0.04349 1.11633 D6 3.10065 0.00081 -0.01147 0.06954 0.05804 -3.12449 D7 -3.06457 -0.00029 -0.05290 0.07856 0.02579 -3.03879 D8 -0.95353 -0.00022 -0.03758 0.07319 0.03576 -0.91777 D9 1.07428 0.00063 -0.03489 0.08501 0.05031 1.12459 D10 -2.43743 0.00061 -0.08821 0.10682 0.01885 -2.41859 D11 0.68000 0.00158 0.01750 0.01476 0.03190 0.71190 D12 -0.30954 0.00059 -0.06777 0.08676 0.01932 -0.29022 D13 2.80789 0.00156 0.03794 -0.00530 0.03238 2.84027 D14 1.74665 0.00029 -0.08346 0.10135 0.01821 1.76486 D15 -1.41910 0.00126 0.02225 0.00929 0.03126 -1.38783 D16 2.49202 -0.00138 -0.00043 -0.05809 -0.05876 2.43326 D17 -0.70022 -0.00056 0.07748 -0.16940 -0.09189 -0.79211 D18 0.37001 -0.00027 -0.00553 -0.05591 -0.06152 0.30849 D19 -2.82222 0.00054 0.07239 -0.16722 -0.09464 -2.91687 D20 -1.67517 -0.00130 -0.00321 -0.06195 -0.06524 -1.74041 D21 1.41578 -0.00049 0.07470 -0.17326 -0.09836 1.31741 D22 0.07340 -0.00273 -0.05821 0.03040 -0.02868 0.04473 D23 -2.89631 -0.01099 -0.20608 -0.15307 -0.35877 3.02811 D24 -3.01558 -0.00359 -0.13960 0.14577 0.00578 -3.00979 D25 0.29790 -0.01184 -0.28747 -0.03771 -0.32431 -0.02641 D26 -0.02729 0.00180 0.08986 -0.06087 0.02941 0.00212 D27 3.12328 0.00149 0.05442 -0.02265 0.03220 -3.12770 D28 3.13987 0.00067 -0.02029 0.03593 0.01521 -3.12811 D29 0.00725 0.00036 -0.05573 0.07416 0.01800 0.02525 Item Value Threshold Converged? Maximum Force 0.014592 0.000450 NO RMS Force 0.003874 0.000300 NO Maximum Displacement 0.240087 0.001800 NO RMS Displacement 0.072672 0.001200 NO Predicted change in Energy=-3.583979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834307 0.928387 -0.629601 2 6 0 -0.702417 0.984847 -0.447570 3 6 0 -1.405900 -0.103404 -1.230501 4 6 0 -2.429565 -0.801183 -0.785857 5 1 0 -1.068284 -0.237744 -2.242698 6 1 0 -0.949520 0.886881 0.604085 7 1 0 -1.057324 1.960233 -0.773218 8 6 0 1.261814 1.211841 -2.057561 9 6 0 2.206779 0.564988 -2.714478 10 1 0 0.732363 2.002109 -2.561519 11 1 0 2.757399 -0.239824 -2.263193 12 1 0 2.475719 0.818404 -3.722271 13 1 0 1.194314 -0.048072 -0.323118 14 1 0 1.281796 1.664265 0.037266 15 1 0 -2.867379 -0.607086 0.177165 16 1 0 -2.962555 -1.492057 -1.411418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548498 0.000000 3 C 2.538544 1.513988 0.000000 4 C 3.697120 2.507466 1.316242 0.000000 5 H 2.753507 2.202515 1.075442 2.071940 0.000000 6 H 2.169273 1.084729 2.134163 2.640461 3.063178 7 H 2.159537 1.087833 2.142245 3.083606 2.643973 8 C 1.517294 2.549863 3.087167 4.392696 2.750442 9 C 2.522390 3.711950 3.962371 5.204007 3.404848 10 H 2.212596 2.749945 3.282829 4.583581 2.891525 11 H 2.780580 4.094708 4.291634 5.422384 3.825738 12 H 3.502990 4.566390 4.703787 5.942003 3.983031 13 H 1.084900 2.163331 2.754546 3.730122 2.973233 14 H 1.089253 2.152621 3.457687 4.531023 3.786654 15 H 4.087913 2.758914 2.090727 1.075531 3.037909 16 H 4.570115 3.488880 2.093863 1.073644 2.419212 6 7 8 9 10 6 H 0.000000 7 H 1.749476 0.000000 8 C 3.475624 2.754638 0.000000 9 C 4.591154 4.045932 1.320195 0.000000 10 H 3.754133 2.530367 1.076484 2.064611 0.000000 11 H 4.819959 4.648913 2.094371 1.074506 3.035793 12 H 5.518542 4.741633 2.097526 1.073404 2.405783 13 H 2.515923 3.050533 2.144815 2.668245 3.070355 14 H 2.429894 2.493183 2.143219 3.104206 2.677629 15 H 2.468275 3.281867 5.035150 5.956713 5.221727 16 H 3.711321 3.994435 5.057060 5.714141 5.213861 11 12 13 14 15 11 H 0.000000 12 H 1.824308 0.000000 13 H 2.498779 3.734571 0.000000 14 H 3.330926 4.034235 1.752034 0.000000 15 H 6.142341 6.766559 4.130391 4.732257 0.000000 16 H 5.917050 6.344532 4.533106 5.484120 1.820942 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 -0.679362 0.905404 -0.379789 2 6 0 0.743105 0.907320 0.232117 3 6 0 1.403601 -0.451484 0.134341 4 6 0 2.669419 -0.646982 -0.168938 5 1 0 0.786195 -1.287510 0.410826 6 1 0 1.358215 1.642422 -0.275724 7 1 0 0.674489 1.208714 1.275110 8 6 0 -1.638902 0.009782 0.381345 9 6 0 -2.532553 -0.792491 -0.166981 10 1 0 -1.561804 0.038457 1.454682 11 1 0 -2.642890 -0.868882 -1.233074 12 1 0 -3.195347 -1.395667 0.423848 13 1 0 -0.621691 0.588934 -1.415901 14 1 0 -1.052833 1.928603 -0.372337 15 1 0 3.342618 0.175694 -0.332563 16 1 0 3.121205 -1.620059 -0.127438 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0089261 1.7494751 1.5506623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9293273967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.017624 0.003261 0.000531 Ang= 2.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003209 0.001734 0.002350 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=4722795. 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. SCF Done: E(RHF) = -231.689994683 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.001621970 0.000562789 0.000953612 2 6 0.000637706 -0.004049263 -0.000706531 3 6 -0.003640353 0.004981620 -0.002185273 4 6 -0.006956094 0.007972880 -0.002402696 5 1 0.002637927 -0.002551257 0.000917844 6 1 0.000704787 0.000661055 -0.000085225 7 1 0.000015524 -0.000689664 -0.001160822 8 6 0.001354976 -0.003197985 -0.002755952 9 6 -0.002751017 0.000964171 0.004835111 10 1 -0.000104508 0.002301699 0.001973206 11 1 -0.000010310 -0.000466035 -0.000254635 12 1 -0.000649684 0.000311012 0.000156016 13 1 0.000526796 0.000636522 -0.000271485 14 1 0.000051049 -0.000155459 -0.002189146 15 1 0.003418935 -0.004281782 0.002273545 16 1 0.003142297 -0.003000303 0.000902431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007972880 RMS 0.002585312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471681 RMS 0.001678240 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -2.01D-03 DEPred=-3.58D-03 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 2.0182D+00 1.9146D+00 Trust test= 5.61D-01 RLast= 6.38D-01 DXMaxT set to 1.91D+00 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00236 0.00498 0.01009 0.01888 Eigenvalues --- 0.02646 0.02970 0.03244 0.03817 0.04288 Eigenvalues --- 0.04635 0.05311 0.05840 0.09133 0.09881 Eigenvalues --- 0.12807 0.13104 0.15133 0.15946 0.15987 Eigenvalues --- 0.16004 0.16057 0.16443 0.21386 0.22004 Eigenvalues --- 0.22762 0.23384 0.26674 0.28505 0.29657 Eigenvalues --- 0.33477 0.33874 0.33907 0.34048 0.35323 Eigenvalues --- 0.37206 0.37231 0.37234 0.37245 0.37289 Eigenvalues --- 0.37477 0.59678 RFO step: Lambda=-4.19000217D-03 EMin= 1.49649224D-03 Quartic linear search produced a step of -0.26915. Iteration 1 RMS(Cart)= 0.10798497 RMS(Int)= 0.02963736 Iteration 2 RMS(Cart)= 0.03365447 RMS(Int)= 0.00615051 Iteration 3 RMS(Cart)= 0.00218227 RMS(Int)= 0.00565861 Iteration 4 RMS(Cart)= 0.00001886 RMS(Int)= 0.00565858 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00565858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92624 -0.00028 -0.00589 0.02034 0.01445 2.94068 R2 2.86727 -0.00435 -0.01120 0.06370 0.05250 2.91977 R3 2.05016 -0.00047 -0.00110 0.00073 -0.00037 2.04979 R4 2.05839 -0.00142 -0.00173 -0.00068 -0.00240 2.05599 R5 2.86102 -0.00134 -0.00058 -0.00826 -0.00884 2.85218 R6 2.04984 -0.00030 -0.00044 0.00247 0.00203 2.05187 R7 2.05571 -0.00028 0.00053 -0.00562 -0.00508 2.05063 R8 2.48734 0.00020 -0.00083 -0.00406 -0.00488 2.48245 R9 2.03229 0.00028 0.00044 0.00299 0.00342 2.03571 R10 2.03246 -0.00013 -0.00042 0.00323 0.00281 2.03527 R11 2.02889 -0.00016 0.00013 -0.00221 -0.00208 2.02681 R12 2.49481 -0.00519 -0.00582 0.01604 0.01022 2.50502 R13 2.03426 0.00082 0.00100 -0.00099 0.00002 2.03428 R14 2.03052 0.00024 -0.00005 0.00366 0.00361 2.03413 R15 2.02844 -0.00024 -0.00047 -0.00188 -0.00236 2.02608 A1 1.96431 -0.00165 -0.00029 0.00291 0.00259 1.96690 A2 1.90596 0.00029 0.00535 -0.01966 -0.01433 1.89163 A3 1.88714 0.00191 0.00710 -0.01956 -0.01247 1.87468 A4 1.91826 0.00064 0.00307 -0.01275 -0.00969 1.90857 A5 1.91157 -0.00098 -0.01645 0.04530 0.02885 1.94042 A6 1.87421 -0.00013 0.00095 0.00372 0.00471 1.87891 A7 1.95425 0.00127 0.00416 -0.01986 -0.01572 1.93852 A8 1.91425 -0.00125 -0.00229 0.00528 0.00300 1.91725 A9 1.89787 0.00015 0.00003 0.00799 0.00788 1.90575 A10 1.90773 0.00048 0.00231 0.00355 0.00588 1.91361 A11 1.91569 -0.00115 -0.00328 -0.00647 -0.00975 1.90594 A12 1.87222 0.00045 -0.00121 0.01084 0.00959 1.88182 A13 2.17455 -0.00001 -0.00063 0.02684 0.02634 2.20088 A14 2.01600 -0.00008 -0.00178 -0.00636 -0.00801 2.00798 A15 2.08964 0.00027 0.00250 -0.01796 -0.01533 2.07431 A16 2.12162 0.00146 0.00364 0.01766 -0.00505 2.11657 A17 2.12985 -0.00072 -0.00153 0.01827 -0.00961 2.12025 A18 2.02167 0.00040 0.00002 0.01869 -0.00864 2.01303 A19 2.18761 -0.00197 0.00341 0.00901 0.01304 2.20065 A20 2.02546 -0.00107 -0.00722 0.01489 0.00828 2.03374 A21 2.07007 0.00305 0.00125 -0.02479 -0.02292 2.04716 A22 2.12327 0.00081 0.00559 -0.01676 -0.01120 2.11207 A23 2.13039 -0.00109 -0.00633 0.01807 0.01171 2.14210 A24 2.02947 0.00028 0.00049 -0.00179 -0.00132 2.02815 D1 1.13064 0.00005 -0.01447 0.03351 0.01902 1.14967 D2 -3.03153 0.00064 -0.01034 0.02842 0.01807 -3.01346 D3 -0.98917 0.00057 -0.01306 0.04901 0.03599 -0.95318 D4 -1.00468 0.00014 -0.02214 0.06181 0.03964 -0.96504 D5 1.11633 0.00073 -0.01801 0.05672 0.03869 1.15502 D6 -3.12449 0.00065 -0.02073 0.07731 0.05660 -3.06789 D7 -3.03879 -0.00092 -0.03048 0.07882 0.04832 -2.99047 D8 -0.91777 -0.00033 -0.02635 0.07373 0.04737 -0.87040 D9 1.12459 -0.00041 -0.02907 0.09432 0.06528 1.18987 D10 -2.41859 0.00085 -0.04433 0.15200 0.10771 -2.31088 D11 0.71190 0.00146 -0.00080 0.05601 0.05518 0.76708 D12 -0.29022 0.00055 -0.03536 0.11968 0.08437 -0.20585 D13 2.84027 0.00116 0.00817 0.02369 0.03184 2.87211 D14 1.76486 0.00019 -0.04205 0.14365 0.10163 1.86649 D15 -1.38783 0.00079 0.00149 0.04767 0.04910 -1.33873 D16 2.43326 -0.00201 0.01562 -0.14614 -0.13075 2.30251 D17 -0.79211 0.00067 0.05922 -0.11202 -0.05272 -0.84482 D18 0.30849 -0.00160 0.01410 -0.14213 -0.12818 0.18031 D19 -2.91687 0.00108 0.05769 -0.10801 -0.05015 -2.96702 D20 -1.74041 -0.00176 0.01613 -0.15358 -0.13754 -1.87795 D21 1.31741 0.00092 0.05972 -0.11945 -0.05951 1.25791 D22 0.04473 -0.00371 -0.01819 -0.29708 -0.31238 -0.26765 D23 3.02811 0.00514 0.00484 0.13171 0.13320 -3.12187 D24 -3.00979 -0.00647 -0.06368 -0.33319 -0.39351 2.87988 D25 -0.02641 0.00238 -0.04065 0.09561 0.05206 0.02565 D26 0.00212 0.00064 0.03208 -0.04224 -0.01013 -0.00800 D27 -3.12770 0.00014 0.01555 0.00895 0.02455 -3.10316 D28 -3.12811 0.00004 -0.01312 0.05574 0.04258 -3.08553 D29 0.02525 -0.00046 -0.02965 0.10694 0.07725 0.10250 Item Value Threshold Converged? Maximum Force 0.006472 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.512475 0.001800 NO RMS Displacement 0.131162 0.001200 NO Predicted change in Energy=-3.425770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804736 0.955370 -0.600040 2 6 0 -0.740704 1.070144 -0.458541 3 6 0 -1.439607 -0.008502 -1.249792 4 6 0 -2.403993 -0.786616 -0.813681 5 1 0 -1.097445 -0.123895 -2.264723 6 1 0 -1.021716 0.995519 0.587609 7 1 0 -1.060790 2.042011 -0.819870 8 6 0 1.293863 1.233095 -2.039096 9 6 0 2.150127 0.492992 -2.729225 10 1 0 0.853011 2.076442 -2.542339 11 1 0 2.586927 -0.393267 -2.302119 12 1 0 2.479655 0.755258 -3.715201 13 1 0 1.101718 -0.045698 -0.306359 14 1 0 1.249078 1.652269 0.107487 15 1 0 -2.615837 -0.878276 0.238310 16 1 0 -2.837475 -1.544263 -1.436910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556143 0.000000 3 C 2.527509 1.509311 0.000000 4 C 3.657335 2.517978 1.313657 0.000000 5 H 2.748504 2.194376 1.077253 2.061987 0.000000 6 H 2.179002 1.085802 2.135120 2.655242 3.065065 7 H 2.170093 1.085145 2.129070 3.131352 2.603861 8 C 1.545075 2.581505 3.104258 4.388053 2.758746 9 C 2.560722 3.721024 3.914896 5.103599 3.338119 10 H 2.243136 2.809765 3.357643 4.668344 2.953444 11 H 2.809288 4.075964 4.179522 5.222973 3.694395 12 H 3.542544 4.590827 4.692779 5.886103 3.958843 13 H 1.084705 2.159348 2.711048 3.618887 2.945780 14 H 1.087981 2.149067 3.439388 4.487944 3.779988 15 H 3.970568 2.792502 2.086738 1.077016 3.023207 16 H 4.496022 3.491243 2.085093 1.072544 2.393830 6 7 8 9 10 6 H 0.000000 7 H 1.754329 0.000000 8 C 3.509691 2.772228 0.000000 9 C 4.616764 4.044142 1.325601 0.000000 10 H 3.805203 2.575018 1.076493 2.055420 0.000000 11 H 4.827169 4.629631 2.094338 1.076415 3.027150 12 H 5.552611 4.751149 2.108022 1.072157 2.401479 13 H 2.528297 3.049371 2.162084 2.694370 3.092724 14 H 2.412124 2.519401 2.187586 3.194174 2.712632 15 H 2.484822 3.473614 4.993017 5.779365 5.338097 16 H 3.721042 4.049532 5.014409 5.540457 5.286886 11 12 13 14 15 11 H 0.000000 12 H 1.824121 0.000000 13 H 2.511913 3.763036 0.000000 14 H 3.432238 4.114837 1.753875 0.000000 15 H 5.810143 6.653023 3.848385 4.621509 0.000000 16 H 5.612265 6.224972 4.363609 5.413215 1.816322 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 -0.646759 0.918603 -0.427881 2 6 0 0.754215 0.946136 0.248946 3 6 0 1.393719 -0.420843 0.228348 4 6 0 2.623286 -0.694627 -0.144347 5 1 0 0.759740 -1.226025 0.560353 6 1 0 1.396471 1.657279 -0.261690 7 1 0 0.647010 1.274555 1.277628 8 6 0 -1.669798 0.064474 0.353856 9 6 0 -2.477874 -0.851478 -0.161181 10 1 0 -1.684147 0.190426 1.422860 11 1 0 -2.475144 -1.063074 -1.216590 12 1 0 -3.193469 -1.390414 0.427878 13 1 0 -0.534873 0.517957 -1.429654 14 1 0 -0.983954 1.948873 -0.520324 15 1 0 3.210403 0.016707 -0.700459 16 1 0 2.997222 -1.699873 -0.146446 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4550366 1.7915366 1.5721839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5808602302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.023311 0.003922 0.002264 Ang= 2.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722698. 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. SCF Done: E(RHF) = -231.686713840 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0022 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 0.001016842 -0.000002250 -0.009319250 2 6 0.003303275 -0.007874557 -0.002105727 3 6 -0.000875650 0.005514376 -0.008668675 4 6 0.014294439 -0.017669004 0.011204268 5 1 -0.003409254 0.004883902 -0.001227682 6 1 0.001201768 0.001025655 -0.000659307 7 1 0.000149428 0.001211716 -0.000190084 8 6 -0.002593575 -0.007108819 0.000837606 9 6 -0.003304611 0.001510002 0.016315570 10 1 0.000512903 0.004745512 0.005388535 11 1 0.000677536 0.000810055 -0.001026900 12 1 -0.003270788 0.000257796 -0.001339578 13 1 0.001679228 0.000908198 -0.000143695 14 1 0.003221850 0.000880199 -0.005230909 15 1 -0.010041410 0.009288078 -0.001977446 16 1 -0.002561982 0.001619142 -0.001856727 ------------------------------------------------------------------- Cartesian Forces: Max 0.017669004 RMS 0.005782143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021278068 RMS 0.004346890 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 3.28D-03 DEPred=-3.43D-03 R=-9.58D-01 Trust test=-9.58D-01 RLast= 6.34D-01 DXMaxT set to 9.57D-01 ITU= -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00236 0.00590 0.01567 0.02473 Eigenvalues --- 0.02945 0.03134 0.03634 0.04217 0.04466 Eigenvalues --- 0.05058 0.05358 0.05875 0.09002 0.09822 Eigenvalues --- 0.12684 0.12874 0.15058 0.15942 0.15978 Eigenvalues --- 0.15998 0.16051 0.16226 0.21439 0.22017 Eigenvalues --- 0.22556 0.23578 0.26698 0.28452 0.29629 Eigenvalues --- 0.33804 0.33834 0.33974 0.34624 0.35317 Eigenvalues --- 0.37190 0.37226 0.37232 0.37241 0.37285 Eigenvalues --- 0.37569 0.59042 RFO step: Lambda=-2.12367662D-03 EMin= 2.06786705D-03 Quartic linear search produced a step of -0.70000. Iteration 1 RMS(Cart)= 0.06069234 RMS(Int)= 0.01372370 Iteration 2 RMS(Cart)= 0.01362774 RMS(Int)= 0.00177250 Iteration 3 RMS(Cart)= 0.00048126 RMS(Int)= 0.00170519 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00170519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94068 -0.00269 -0.01011 -0.00225 -0.01237 2.92832 R2 2.91977 -0.02128 -0.03675 -0.02145 -0.05820 2.86157 R3 2.04979 -0.00042 0.00026 -0.00034 -0.00009 2.04971 R4 2.05599 -0.00152 0.00168 -0.00428 -0.00260 2.05339 R5 2.85218 -0.00007 0.00619 -0.00186 0.00433 2.85651 R6 2.05187 -0.00102 -0.00142 -0.00162 -0.00304 2.04882 R7 2.05063 0.00110 0.00356 0.00017 0.00373 2.05435 R8 2.48245 0.00521 0.00342 0.00423 0.00765 2.49010 R9 2.03571 -0.00045 -0.00240 -0.00026 -0.00265 2.03306 R10 2.03527 -0.00075 -0.00196 -0.00165 -0.00362 2.03165 R11 2.02681 0.00097 0.00145 0.00028 0.00173 2.02855 R12 2.50502 -0.01251 -0.00715 -0.00871 -0.01586 2.48916 R13 2.03428 0.00099 -0.00001 0.00475 0.00474 2.03902 R14 2.03413 -0.00080 -0.00252 0.00008 -0.00245 2.03168 R15 2.02608 0.00029 0.00165 0.00187 0.00352 2.02961 A1 1.96690 -0.00369 -0.00181 -0.00866 -0.01046 1.95644 A2 1.89163 0.00160 0.01003 0.00232 0.01231 1.90394 A3 1.87468 0.00533 0.00873 0.01524 0.02370 1.89838 A4 1.90857 0.00136 0.00678 0.00779 0.01468 1.92325 A5 1.94042 -0.00381 -0.02019 -0.01879 -0.03888 1.90154 A6 1.87891 -0.00052 -0.00330 0.00303 -0.00040 1.87852 A7 1.93852 0.00395 0.01101 0.00795 0.01897 1.95750 A8 1.91725 -0.00211 -0.00210 -0.00824 -0.01040 1.90685 A9 1.90575 -0.00118 -0.00551 -0.00277 -0.00830 1.89744 A10 1.91361 -0.00020 -0.00412 0.00546 0.00138 1.91500 A11 1.90594 -0.00102 0.00682 -0.00360 0.00325 1.90919 A12 1.88182 0.00045 -0.00672 0.00097 -0.00581 1.87601 A13 2.20088 -0.00483 -0.01844 -0.01205 -0.03104 2.16984 A14 2.00798 0.00123 0.00561 0.00661 0.01167 2.01966 A15 2.07431 0.00360 0.01073 0.00614 0.01630 2.09060 A16 2.11657 0.00387 0.00354 0.00475 0.01603 2.13260 A17 2.12025 -0.00042 0.00672 -0.01073 0.00374 2.12398 A18 2.01303 0.00006 0.00605 -0.00022 0.01357 2.02660 A19 2.20065 -0.00682 -0.00913 -0.01994 -0.03049 2.17016 A20 2.03374 -0.00175 -0.00580 -0.01745 -0.02461 2.00913 A21 2.04716 0.00865 0.01604 0.04123 0.05578 2.10294 A22 2.11207 0.00288 0.00784 0.00783 0.01547 2.12754 A23 2.14210 -0.00347 -0.00820 -0.00758 -0.01598 2.12612 A24 2.02815 0.00066 0.00093 0.00065 0.00137 2.02952 D1 1.14967 0.00114 -0.01332 0.01734 0.00408 1.15374 D2 -3.01346 0.00207 -0.01265 0.02391 0.01126 -3.00220 D3 -0.95318 0.00069 -0.02519 0.01861 -0.00652 -0.95970 D4 -0.96504 0.00069 -0.02775 0.01147 -0.01618 -0.98122 D5 1.15502 0.00163 -0.02708 0.01804 -0.00900 1.14602 D6 -3.06789 0.00024 -0.03962 0.01274 -0.02678 -3.09467 D7 -2.99047 -0.00231 -0.03382 -0.00124 -0.03517 -3.02563 D8 -0.87040 -0.00137 -0.03316 0.00533 -0.02799 -0.89839 D9 1.18987 -0.00276 -0.04570 0.00003 -0.04576 1.14411 D10 -2.31088 0.00010 -0.07539 -0.01101 -0.08543 -2.39631 D11 0.76708 0.00183 -0.03863 0.06464 0.02528 0.79236 D12 -0.20585 0.00065 -0.05906 -0.00834 -0.06652 -0.27237 D13 2.87211 0.00238 -0.02229 0.06731 0.04419 2.91630 D14 1.86649 -0.00147 -0.07114 -0.01117 -0.08160 1.78490 D15 -1.33873 0.00026 -0.03437 0.06449 0.02911 -1.30962 D16 2.30251 -0.00021 0.09153 -0.13370 -0.04201 2.26049 D17 -0.84482 -0.00061 0.03690 0.01175 0.04856 -0.79627 D18 0.18031 -0.00002 0.08973 -0.13223 -0.04240 0.13791 D19 -2.96702 -0.00043 0.03510 0.01322 0.04816 -2.91885 D20 -1.87795 0.00015 0.09628 -0.13448 -0.03808 -1.91603 D21 1.25791 -0.00025 0.04165 0.01097 0.05249 1.31040 D22 -0.26765 0.01167 0.21866 0.09964 0.31847 0.05083 D23 -3.12187 -0.00315 -0.09324 0.12580 0.03274 -3.08913 D24 2.87988 0.01210 0.27546 -0.05080 0.22447 3.10435 D25 0.02565 -0.00273 -0.03644 -0.02465 -0.06126 -0.03561 D26 -0.00800 0.00017 0.00709 0.06680 0.07509 0.06708 D27 -3.10316 -0.00175 -0.01718 0.04253 0.02654 -3.07662 D28 -3.08553 -0.00123 -0.02980 -0.00745 -0.03845 -3.12398 D29 0.10250 -0.00314 -0.05407 -0.03173 -0.08699 0.01551 Item Value Threshold Converged? Maximum Force 0.021278 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.300903 0.001800 NO RMS Displacement 0.068111 0.001200 NO Predicted change in Energy=-1.914448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811166 0.922995 -0.635492 2 6 0 -0.726652 1.034246 -0.480595 3 6 0 -1.457608 -0.024674 -1.273899 4 6 0 -2.393207 -0.809870 -0.779466 5 1 0 -1.114665 -0.171893 -2.282941 6 1 0 -0.987308 0.950511 0.568461 7 1 0 -1.040872 2.018856 -0.817690 8 6 0 1.264568 1.223938 -2.048609 9 6 0 2.176829 0.531787 -2.699565 10 1 0 0.815528 2.096273 -2.497649 11 1 0 2.627351 -0.349810 -2.280399 12 1 0 2.510562 0.816149 -3.680014 13 1 0 1.125667 -0.073779 -0.345634 14 1 0 1.282884 1.627573 0.044042 15 1 0 -2.740508 -0.719045 0.233933 16 1 0 -2.852187 -1.580675 -1.368971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549598 0.000000 3 C 2.540271 1.511601 0.000000 4 C 3.645758 2.503496 1.317703 0.000000 5 H 2.760741 2.203129 1.075849 2.074156 0.000000 6 H 2.164432 1.084191 2.136927 2.625338 3.067003 7 H 2.159665 1.087118 2.134903 3.135596 2.636625 8 C 1.514278 2.541576 3.093452 4.373375 2.768394 9 C 2.505688 3.688698 3.943514 5.135372 3.391559 10 H 2.200961 2.752223 3.341127 4.657660 2.986021 11 H 2.761210 4.050215 4.219673 5.260271 3.746244 12 H 3.488335 4.556688 4.716222 5.924869 4.008779 13 H 1.084660 2.162641 2.745432 3.621120 2.963422 14 H 1.086607 2.159981 3.460807 4.486974 3.794887 15 H 4.008314 2.764090 2.097985 1.075103 3.045882 16 H 4.497389 3.484956 2.091657 1.073461 2.416400 6 7 8 9 10 6 H 0.000000 7 H 1.750898 0.000000 8 C 3.463345 2.731686 0.000000 9 C 4.568050 4.013281 1.317208 0.000000 10 H 3.736846 2.504891 1.079001 2.083633 0.000000 11 H 4.782530 4.604992 2.094657 1.075119 3.051757 12 H 5.504788 4.717213 2.092912 1.074021 2.431018 13 H 2.519802 3.048909 2.145573 2.648139 3.071885 14 H 2.426355 2.509088 2.131301 3.086626 2.626460 15 H 2.443980 3.389805 5.002581 5.860904 5.294615 16 H 3.693010 4.067112 5.027467 5.614621 5.314696 11 12 13 14 15 11 H 0.000000 12 H 1.825382 0.000000 13 H 2.464663 3.718602 0.000000 14 H 3.334766 4.004272 1.752474 0.000000 15 H 5.939033 6.726778 3.962269 4.661583 0.000000 16 H 5.689557 6.312271 4.375074 5.421095 1.823234 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 -0.662282 0.874270 -0.430043 2 6 0 0.736122 0.920705 0.235962 3 6 0 1.408332 -0.433172 0.245330 4 6 0 2.637175 -0.655501 -0.175212 5 1 0 0.790081 -1.259269 0.549929 6 1 0 1.359266 1.634932 -0.290387 7 1 0 0.624344 1.275209 1.257557 8 6 0 -1.645708 0.043666 0.367459 9 6 0 -2.495784 -0.812319 -0.161407 10 1 0 -1.644679 0.228268 1.430550 11 1 0 -2.505993 -1.025364 -1.215157 12 1 0 -3.216338 -1.337839 0.437050 13 1 0 -0.563867 0.476211 -1.434209 14 1 0 -1.043444 1.888370 -0.513895 15 1 0 3.276596 0.136919 -0.520259 16 1 0 3.056905 -1.643329 -0.193711 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8510797 1.7758230 1.5773600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3976384554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.023250 0.002781 -0.000242 Ang= 2.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000742 -0.001163 -0.002430 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=4722825. 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. SCF Done: E(RHF) = -231.691282541 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.003005885 -0.002424173 -0.002313956 2 6 -0.001992835 0.001607193 -0.000774321 3 6 0.004541762 -0.006271137 0.004600562 4 6 0.000103808 0.001126642 -0.001514106 5 1 -0.001830057 0.002131746 -0.000804495 6 1 -0.000881396 0.000308237 -0.000217927 7 1 0.000683564 0.000880535 0.000188346 8 6 0.002805573 0.000442162 0.003744864 9 6 -0.002156513 0.000561645 -0.002078318 10 1 0.002167730 -0.000812363 -0.000136982 11 1 0.000376546 0.001100293 0.000445434 12 1 -0.000990118 -0.000830953 -0.000165483 13 1 0.000805248 0.000584759 -0.000182499 14 1 -0.000577845 0.000863555 -0.000261590 15 1 0.000624209 0.000152156 -0.000129316 16 1 -0.000673792 0.000579703 -0.000400214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271137 RMS 0.001861929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597830 RMS 0.000951743 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 DE= -1.29D-03 DEPred=-1.91D-03 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 1.6100D+00 1.2753D+00 Trust test= 6.73D-01 RLast= 4.25D-01 DXMaxT set to 1.28D+00 ITU= 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00232 0.01148 0.01490 0.02381 Eigenvalues --- 0.02919 0.03116 0.03608 0.04135 0.04480 Eigenvalues --- 0.05176 0.05355 0.05806 0.09121 0.09527 Eigenvalues --- 0.12710 0.12978 0.15209 0.15895 0.15966 Eigenvalues --- 0.15994 0.16085 0.16231 0.21424 0.22052 Eigenvalues --- 0.22996 0.24576 0.25896 0.28402 0.29529 Eigenvalues --- 0.33133 0.33883 0.33997 0.34053 0.35317 Eigenvalues --- 0.37197 0.37229 0.37233 0.37241 0.37307 Eigenvalues --- 0.37550 0.58090 RFO step: Lambda=-1.49924343D-03 EMin= 1.86989834D-03 Quartic linear search produced a step of -0.21613. Iteration 1 RMS(Cart)= 0.06687106 RMS(Int)= 0.00304379 Iteration 2 RMS(Cart)= 0.00346540 RMS(Int)= 0.00032504 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00032497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92832 -0.00044 -0.00045 -0.00723 -0.00768 2.92064 R2 2.86157 -0.00094 0.00123 -0.03533 -0.03410 2.82747 R3 2.04971 -0.00035 0.00010 -0.00370 -0.00360 2.04611 R4 2.05339 0.00015 0.00108 -0.00428 -0.00320 2.05019 R5 2.85651 -0.00066 0.00098 -0.00651 -0.00553 2.85098 R6 2.04882 -0.00002 0.00022 -0.00157 -0.00135 2.04748 R7 2.05435 0.00054 0.00029 0.00209 0.00238 2.05674 R8 2.49010 -0.00191 -0.00060 -0.01360 -0.01420 2.47590 R9 2.03306 -0.00012 -0.00017 -0.00003 -0.00020 2.03286 R10 2.03165 -0.00031 0.00017 -0.00072 -0.00054 2.03111 R11 2.02855 0.00009 0.00007 0.00064 0.00071 2.02926 R12 2.48916 -0.00147 0.00122 -0.02128 -0.02006 2.46910 R13 2.03902 -0.00150 -0.00103 -0.00317 -0.00420 2.03482 R14 2.03168 -0.00057 -0.00025 -0.00206 -0.00231 2.02937 R15 2.02961 -0.00038 -0.00025 -0.00404 -0.00429 2.02531 A1 1.95644 0.00112 0.00170 -0.00601 -0.00429 1.95215 A2 1.90394 0.00004 0.00044 0.01153 0.01190 1.91583 A3 1.89838 -0.00039 -0.00243 0.01881 0.01625 1.91463 A4 1.92325 -0.00058 -0.00108 0.00205 0.00097 1.92421 A5 1.90154 -0.00049 0.00217 -0.02741 -0.02521 1.87633 A6 1.87852 0.00028 -0.00093 0.00151 0.00035 1.87887 A7 1.95750 -0.00242 -0.00070 0.00128 0.00058 1.95807 A8 1.90685 0.00123 0.00160 -0.00546 -0.00386 1.90299 A9 1.89744 0.00009 0.00009 -0.00142 -0.00133 1.89611 A10 1.91500 0.00020 -0.00157 0.00535 0.00378 1.91877 A11 1.90919 0.00150 0.00141 0.00175 0.00315 1.91234 A12 1.87601 -0.00053 -0.00082 -0.00169 -0.00252 1.87348 A13 2.16984 0.00127 0.00102 0.00305 0.00265 2.17249 A14 2.01966 -0.00076 -0.00079 -0.00467 -0.00687 2.01279 A15 2.09060 -0.00036 -0.00021 0.00819 0.00655 2.09715 A16 2.13260 -0.00062 -0.00237 0.00790 0.00557 2.13817 A17 2.12398 0.00023 0.00127 -0.00393 -0.00262 2.12136 A18 2.02660 0.00039 -0.00107 -0.00412 -0.00515 2.02145 A19 2.17016 0.00236 0.00377 0.00535 0.00871 2.17886 A20 2.00913 0.00028 0.00353 -0.00404 -0.00093 2.00820 A21 2.10294 -0.00260 -0.00710 0.00063 -0.00689 2.09605 A22 2.12754 -0.00040 -0.00092 0.00629 0.00529 2.13283 A23 2.12612 0.00024 0.00092 -0.01128 -0.01044 2.11568 A24 2.02952 0.00016 -0.00001 0.00494 0.00485 2.03437 D1 1.15374 0.00038 -0.00499 0.03446 0.02949 1.18323 D2 -3.00220 -0.00011 -0.00634 0.03828 0.03196 -2.97024 D3 -0.95970 0.00000 -0.00637 0.03240 0.02606 -0.93364 D4 -0.98122 0.00035 -0.00507 0.02781 0.02279 -0.95844 D5 1.14602 -0.00014 -0.00642 0.03163 0.02527 1.17128 D6 -3.09467 -0.00004 -0.00645 0.02575 0.01936 -3.07530 D7 -3.02563 0.00021 -0.00284 0.00896 0.00605 -3.01959 D8 -0.89839 -0.00028 -0.00419 0.01279 0.00852 -0.88987 D9 1.14411 -0.00017 -0.00422 0.00691 0.00262 1.14673 D10 -2.39631 0.00098 -0.00481 0.07328 0.06848 -2.32783 D11 0.79236 0.00011 -0.01739 0.02591 0.00859 0.80095 D12 -0.27237 0.00138 -0.00386 0.08533 0.08143 -0.19094 D13 2.91630 0.00052 -0.01643 0.03797 0.02153 2.93784 D14 1.78490 0.00109 -0.00433 0.07198 0.06761 1.85251 D15 -1.30962 0.00022 -0.01691 0.02461 0.00772 -1.30190 D16 2.26049 0.00081 0.03734 -0.09211 -0.05496 2.20553 D17 -0.79627 -0.00126 0.00090 -0.18277 -0.18168 -0.97795 D18 0.13791 0.00072 0.03687 -0.08976 -0.05307 0.08484 D19 -2.91885 -0.00134 0.00043 -0.18042 -0.17980 -3.09865 D20 -1.91603 0.00036 0.03796 -0.09187 -0.05410 -1.97013 D21 1.31040 -0.00170 0.00152 -0.18253 -0.18083 1.12957 D22 0.05083 -0.00132 -0.00132 -0.12262 -0.12418 -0.07336 D23 -3.08913 -0.00190 -0.03586 -0.01545 -0.05156 -3.14070 D24 3.10435 0.00081 0.03654 -0.02910 0.00768 3.11203 D25 -0.03561 0.00023 0.00199 0.07807 0.08030 0.04469 D26 0.06708 -0.00142 -0.01404 -0.07672 -0.09080 -0.02372 D27 -3.07662 -0.00157 -0.01104 -0.10516 -0.11623 3.09034 D28 -3.12398 -0.00043 -0.00089 -0.02706 -0.02792 3.13129 D29 0.01551 -0.00058 0.00211 -0.05549 -0.05335 -0.03784 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.244861 0.001800 NO RMS Displacement 0.066516 0.001200 NO Predicted change in Energy=-9.952956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806381 0.928711 -0.620919 2 6 0 -0.729993 1.051146 -0.505848 3 6 0 -1.447223 -0.020416 -1.289069 4 6 0 -2.352144 -0.824808 -0.788402 5 1 0 -1.198301 -0.070814 -2.334403 6 1 0 -1.011568 0.996124 0.538955 7 1 0 -1.029150 2.031726 -0.871271 8 6 0 1.286948 1.230785 -2.005303 9 6 0 2.146444 0.506646 -2.671692 10 1 0 0.860410 2.111748 -2.454101 11 1 0 2.599521 -0.372753 -2.253803 12 1 0 2.415729 0.751585 -3.679728 13 1 0 1.117780 -0.065076 -0.324643 14 1 0 1.280980 1.636135 0.050899 15 1 0 -2.610933 -0.825204 0.254793 16 1 0 -2.833333 -1.572953 -1.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545534 0.000000 3 C 2.534955 1.508674 0.000000 4 C 3.616511 2.496079 1.310188 0.000000 5 H 2.820253 2.195841 1.075744 2.071226 0.000000 6 H 2.157497 1.083479 2.136544 2.621987 3.070735 7 H 2.156036 1.088378 2.135563 3.149121 2.567108 8 C 1.496233 2.519660 3.090985 4.353079 2.824700 9 C 2.485876 3.641600 3.886372 5.055378 3.410945 10 H 2.182442 2.729459 3.350909 4.660302 3.002698 11 H 2.752357 4.021007 4.175044 5.183700 3.810659 12 H 3.460879 4.478706 4.607997 5.794600 3.943026 13 H 1.082756 2.166345 2.740685 3.582267 3.066497 14 H 1.084912 2.167070 3.461614 4.467690 3.840596 15 H 3.939685 2.763548 2.094137 1.074815 3.044432 16 H 4.482996 3.477294 2.083711 1.073838 2.412827 6 7 8 9 10 6 H 0.000000 7 H 1.749720 0.000000 8 C 3.436785 2.700341 0.000000 9 C 4.529999 3.956233 1.306593 0.000000 10 H 3.702337 2.466209 1.076778 2.068232 0.000000 11 H 4.765846 4.567293 2.087087 1.073895 3.039305 12 H 5.440905 4.625297 2.075446 1.071749 2.402337 13 H 2.531022 3.050359 2.128965 2.625577 3.056042 14 H 2.429731 2.518648 2.095784 3.072015 2.584204 15 H 2.440482 3.454288 4.952635 5.742018 5.292826 16 H 3.693193 4.064212 5.021585 5.546690 5.324770 11 12 13 14 15 11 H 0.000000 12 H 1.825151 0.000000 13 H 2.451914 3.688930 0.000000 14 H 3.329539 3.998457 1.749796 0.000000 15 H 5.800569 6.575260 3.849265 4.609420 0.000000 16 H 5.630509 6.180550 4.361179 5.413121 1.820379 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 -0.661655 0.873187 -0.439235 2 6 0 0.718935 0.920027 0.253913 3 6 0 1.398923 -0.426696 0.260991 4 6 0 2.609475 -0.648625 -0.188347 5 1 0 0.833278 -1.225428 0.707420 6 1 0 1.343659 1.646699 -0.251650 7 1 0 0.582918 1.265112 1.277135 8 6 0 -1.650935 0.068964 0.343875 9 6 0 -2.442240 -0.839236 -0.162283 10 1 0 -1.672972 0.276182 1.400296 11 1 0 -2.454977 -1.066572 -1.211763 12 1 0 -3.097466 -1.414739 0.460710 13 1 0 -0.556461 0.468467 -1.437982 14 1 0 -1.058699 1.878581 -0.531826 15 1 0 3.197689 0.114428 -0.664773 16 1 0 3.048015 -1.628456 -0.161053 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7296023 1.8161578 1.6090491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5133836149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004517 0.000591 -0.003214 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722838. 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. SCF Done: E(RHF) = -231.691022703 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0013 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 0.002585926 0.001353366 0.004014402 2 6 0.000833032 0.000309608 0.003074504 3 6 0.001873539 0.009753239 -0.003241376 4 6 -0.000992384 -0.011425379 0.003058131 5 1 0.000381919 -0.001146297 0.000211580 6 1 -0.001408705 -0.000290285 0.000370834 7 1 0.000100040 -0.000685183 -0.000003612 8 6 -0.007438583 0.003992594 -0.000619222 9 6 0.005733996 -0.006275265 -0.009463297 10 1 0.000620118 0.000493736 -0.001061857 11 1 -0.000776073 -0.000934636 -0.000280190 12 1 0.003683707 0.000869945 -0.000511623 13 1 -0.000111400 -0.000622674 0.000744974 14 1 -0.002688020 0.001180229 0.004375252 15 1 -0.001203183 0.002516086 -0.000385846 16 1 -0.001193932 0.000910914 -0.000282654 ------------------------------------------------------------------- Cartesian Forces: Max 0.011425379 RMS 0.003474403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014428632 RMS 0.002770297 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 2.60D-04 DEPred=-9.95D-04 R=-2.61D-01 Trust test=-2.61D-01 RLast= 4.25D-01 DXMaxT set to 6.38D-01 ITU= -1 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00230 0.01297 0.02236 0.02448 Eigenvalues --- 0.03004 0.03363 0.03683 0.04190 0.04674 Eigenvalues --- 0.05140 0.05352 0.05771 0.09164 0.10214 Eigenvalues --- 0.12832 0.12976 0.15192 0.15945 0.15976 Eigenvalues --- 0.16031 0.16059 0.16233 0.21479 0.21991 Eigenvalues --- 0.22577 0.23619 0.27416 0.28676 0.32639 Eigenvalues --- 0.33827 0.33882 0.33987 0.35002 0.35317 Eigenvalues --- 0.37193 0.37231 0.37239 0.37270 0.37366 Eigenvalues --- 0.37544 0.62623 RFO step: Lambda=-1.02779919D-03 EMin= 1.78881204D-03 Quartic linear search produced a step of -0.56288. Iteration 1 RMS(Cart)= 0.05035535 RMS(Int)= 0.00128642 Iteration 2 RMS(Cart)= 0.00168954 RMS(Int)= 0.00025263 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00025262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92064 0.00180 0.00432 0.00540 0.00973 2.93036 R2 2.82747 0.01126 0.01919 0.01693 0.03613 2.86360 R3 2.04611 0.00074 0.00202 0.00043 0.00245 2.04857 R4 2.05019 0.00230 0.00180 0.00275 0.00455 2.05474 R5 2.85098 0.00044 0.00311 -0.00266 0.00045 2.85143 R6 2.04748 0.00074 0.00076 0.00102 0.00178 2.04925 R7 2.05674 -0.00064 -0.00134 -0.00040 -0.00174 2.05500 R8 2.47590 0.00816 0.00799 0.00888 0.01688 2.49277 R9 2.03286 -0.00006 0.00011 -0.00009 0.00003 2.03289 R10 2.03111 -0.00009 0.00031 -0.00027 0.00004 2.03115 R11 2.02926 0.00006 -0.00040 0.00010 -0.00030 2.02896 R12 2.46910 0.01443 0.01129 0.00944 0.02073 2.48984 R13 2.03482 0.00060 0.00236 -0.00262 -0.00026 2.03455 R14 2.02937 0.00033 0.00130 -0.00052 0.00079 2.03015 R15 2.02531 0.00161 0.00242 0.00089 0.00331 2.02862 A1 1.95215 0.00105 0.00242 0.00327 0.00568 1.95783 A2 1.91583 -0.00080 -0.00670 -0.00564 -0.01239 1.90344 A3 1.91463 -0.00323 -0.00915 -0.01092 -0.02019 1.89444 A4 1.92421 -0.00049 -0.00054 -0.00607 -0.00661 1.91761 A5 1.87633 0.00315 0.01419 0.01796 0.03221 1.90854 A6 1.87887 0.00034 -0.00020 0.00169 0.00138 1.88025 A7 1.95807 -0.00150 -0.00032 -0.01243 -0.01276 1.94531 A8 1.90299 0.00152 0.00217 0.00912 0.01127 1.91426 A9 1.89611 0.00029 0.00075 -0.00008 0.00064 1.89676 A10 1.91877 -0.00030 -0.00213 -0.00159 -0.00368 1.91510 A11 1.91234 0.00031 -0.00178 0.00436 0.00257 1.91491 A12 1.87348 -0.00027 0.00142 0.00123 0.00263 1.87612 A13 2.17249 0.00082 -0.00149 0.00751 0.00710 2.17959 A14 2.01279 0.00022 0.00387 -0.00309 0.00185 2.01464 A15 2.09715 -0.00100 -0.00369 -0.00559 -0.00820 2.08895 A16 2.13817 -0.00134 -0.00313 -0.00428 -0.00778 2.13039 A17 2.12136 0.00092 0.00148 0.00295 0.00405 2.12542 A18 2.02145 0.00062 0.00290 0.00340 0.00593 2.02738 A19 2.17886 0.00262 -0.00490 0.00867 0.00406 2.18293 A20 2.00820 -0.00013 0.00052 0.00607 0.00689 2.01508 A21 2.09605 -0.00248 0.00388 -0.01512 -0.01096 2.08510 A22 2.13283 -0.00111 -0.00298 -0.00653 -0.00965 2.12319 A23 2.11568 0.00220 0.00588 0.00850 0.01424 2.12992 A24 2.03437 -0.00105 -0.00273 -0.00146 -0.00433 2.03004 D1 1.18323 -0.00106 -0.01660 0.00497 -0.01157 1.17166 D2 -2.97024 -0.00137 -0.01799 0.00109 -0.01690 -2.98713 D3 -0.93364 -0.00069 -0.01467 0.00754 -0.00709 -0.94073 D4 -0.95844 -0.00059 -0.01283 0.01447 0.00170 -0.95674 D5 1.17128 -0.00090 -0.01422 0.01058 -0.00363 1.16766 D6 -3.07530 -0.00021 -0.01090 0.01704 0.00618 -3.06913 D7 -3.01959 0.00141 -0.00340 0.02231 0.01886 -3.00072 D8 -0.88987 0.00110 -0.00480 0.01842 0.01354 -0.87633 D9 1.14673 0.00178 -0.00147 0.02488 0.02334 1.17007 D10 -2.32783 0.00018 -0.03855 0.08595 0.04743 -2.28040 D11 0.80095 0.00098 -0.00484 0.05154 0.04678 0.84773 D12 -0.19094 -0.00046 -0.04583 0.07669 0.03083 -0.16011 D13 2.93784 0.00034 -0.01212 0.04227 0.03018 2.96802 D14 1.85251 0.00149 -0.03806 0.08576 0.04762 1.90013 D15 -1.30190 0.00229 -0.00434 0.05135 0.04697 -1.25493 D16 2.20553 -0.00028 0.03094 -0.11197 -0.08096 2.12457 D17 -0.97795 0.00092 0.10227 -0.14454 -0.04232 -1.02027 D18 0.08484 -0.00100 0.02987 -0.11408 -0.08417 0.00066 D19 -3.09865 0.00020 0.10121 -0.14665 -0.04553 3.13901 D20 -1.97013 -0.00068 0.03045 -0.11725 -0.08673 -2.05686 D21 1.12957 0.00052 0.10179 -0.14981 -0.04808 1.08148 D22 -0.07336 0.00289 0.06990 -0.00271 0.06727 -0.00608 D23 -3.14070 -0.00065 0.02902 -0.03773 -0.00862 3.13387 D24 3.11203 0.00160 -0.00432 0.03126 0.02685 3.13889 D25 0.04469 -0.00194 -0.04520 -0.00376 -0.04904 -0.00435 D26 -0.02372 0.00145 0.05111 -0.02950 0.02158 -0.00214 D27 3.09034 0.00310 0.06542 -0.00658 0.05881 -3.13404 D28 3.13129 0.00059 0.01571 0.00638 0.02213 -3.12977 D29 -0.03784 0.00224 0.03003 0.02930 0.05936 0.02152 Item Value Threshold Converged? Maximum Force 0.014429 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.165559 0.001800 NO RMS Displacement 0.050616 0.001200 NO Predicted change in Energy=-9.557127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795975 0.948699 -0.608807 2 6 0 -0.744955 1.081802 -0.497302 3 6 0 -1.450470 0.009733 -1.290861 4 6 0 -2.300347 -0.864906 -0.788079 5 1 0 -1.222501 -0.012437 -2.341952 6 1 0 -1.042270 1.021975 0.543846 7 1 0 -1.037261 2.062620 -0.864890 8 6 0 1.295109 1.237635 -2.010116 9 6 0 2.121844 0.471428 -2.692327 10 1 0 0.916908 2.140118 -2.459161 11 1 0 2.511911 -0.441869 -2.282593 12 1 0 2.449839 0.727278 -3.681954 13 1 0 1.087089 -0.052809 -0.313159 14 1 0 1.254623 1.646128 0.087973 15 1 0 -2.553708 -0.878837 0.256377 16 1 0 -2.780237 -1.603975 -1.401485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550681 0.000000 3 C 2.528512 1.508914 0.000000 4 C 3.592842 2.508679 1.319118 0.000000 5 H 2.828749 2.197304 1.075757 2.074362 0.000000 6 H 2.170972 1.084419 2.134809 2.630038 3.070883 7 H 2.160359 1.087459 2.136946 3.189309 2.553799 8 C 1.515350 2.544553 3.092455 4.340663 2.830398 9 C 2.515308 3.661862 3.865062 4.996772 3.397283 10 H 2.204068 2.780416 3.392337 4.708866 3.037154 11 H 2.771224 4.014476 4.109495 5.056715 3.759491 12 H 3.496932 4.524865 4.630833 5.785658 3.978551 13 H 1.084055 2.162784 2.720114 3.515647 3.074384 14 H 1.087321 2.158546 3.449131 4.439659 3.845974 15 H 3.912647 2.771954 2.097769 1.074836 3.045337 16 H 4.464726 3.489029 2.093937 1.073679 2.417440 6 7 8 9 10 6 H 0.000000 7 H 1.751428 0.000000 8 C 3.468799 2.726186 0.000000 9 C 4.559335 3.981377 1.317565 0.000000 10 H 3.755885 2.523189 1.076640 2.071416 0.000000 11 H 4.771143 4.569351 2.091790 1.074312 3.040045 12 H 5.489905 4.677484 2.094973 1.073500 2.416861 13 H 2.534520 3.048329 2.142004 2.646882 3.072982 14 H 2.423449 2.516772 2.137869 3.140393 2.616480 15 H 2.445439 3.494141 4.942655 5.690243 5.341668 16 H 3.701413 4.095097 5.005360 5.477588 5.367104 11 12 13 14 15 11 H 0.000000 12 H 1.824546 0.000000 13 H 2.461739 3.716774 0.000000 14 H 3.400014 4.060195 1.753671 0.000000 15 H 5.683116 6.567004 3.776519 4.572438 0.000000 16 H 5.489415 6.163520 4.306597 5.390895 1.823636 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 -0.644656 0.884112 -0.460253 2 6 0 0.731221 0.949017 0.252040 3 6 0 1.389631 -0.407616 0.305571 4 6 0 2.573625 -0.692062 -0.201697 5 1 0 0.825105 -1.175720 0.804150 6 1 0 1.377575 1.649417 -0.265289 7 1 0 0.583288 1.325108 1.261614 8 6 0 -1.662458 0.089657 0.332971 9 6 0 -2.419699 -0.871720 -0.155208 10 1 0 -1.739845 0.347067 1.375519 11 1 0 -2.363554 -1.164397 -1.187358 12 1 0 -3.131426 -1.399343 0.450978 13 1 0 -0.514897 0.441279 -1.441190 14 1 0 -1.009581 1.898704 -0.600616 15 1 0 3.168803 0.044939 -0.709503 16 1 0 2.998548 -1.675382 -0.128853 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3754823 1.8387724 1.6164918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8025681725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017293 0.002632 -0.001143 Ang= 2.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012927 0.002075 0.002089 Ang= 1.52 deg. Keep R1 ints in memory in canonical form, NReq=4722824. 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. SCF Done: E(RHF) = -231.692109047 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.001301136 -0.000214433 -0.001014904 2 6 0.000068445 -0.001514155 -0.000429038 3 6 -0.004249172 -0.001130160 0.000181576 4 6 0.002624434 0.002246058 -0.001017180 5 1 0.000305213 -0.000393197 0.000186610 6 1 0.000534632 -0.000014037 -0.000005854 7 1 -0.000125967 -0.000235772 -0.000024718 8 6 -0.001270050 -0.001997518 0.000137428 9 6 -0.000744318 0.000569760 0.001893356 10 1 0.000863960 0.001436873 0.000726237 11 1 -0.000042939 -0.000361712 -0.000209297 12 1 -0.000412682 0.000227437 0.000108754 13 1 0.000512577 0.000429561 0.000365447 14 1 0.000024624 0.000571081 -0.000869846 15 1 0.000037264 0.000453800 -0.000024462 16 1 0.000572842 -0.000073586 -0.000004110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249172 RMS 0.001063248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004223871 RMS 0.000801442 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 DE= -8.27D-04 DEPred=-9.56D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 1.0724D+00 1.5909D+00 Trust test= 8.65D-01 RLast= 5.30D-01 DXMaxT set to 1.07D+00 ITU= 1 -1 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00227 0.00996 0.02430 0.02615 Eigenvalues --- 0.03052 0.03378 0.03686 0.04261 0.04704 Eigenvalues --- 0.05087 0.05356 0.05837 0.09063 0.10231 Eigenvalues --- 0.12835 0.13263 0.15192 0.15943 0.15982 Eigenvalues --- 0.16016 0.16069 0.16390 0.21531 0.21984 Eigenvalues --- 0.22944 0.24326 0.27411 0.28710 0.32680 Eigenvalues --- 0.33882 0.33926 0.34045 0.35314 0.37087 Eigenvalues --- 0.37211 0.37230 0.37238 0.37304 0.37511 Eigenvalues --- 0.41352 0.64862 RFO step: Lambda=-3.11988798D-04 EMin= 1.90932581D-03 Quartic linear search produced a step of -0.04490. Iteration 1 RMS(Cart)= 0.03864108 RMS(Int)= 0.00056542 Iteration 2 RMS(Cart)= 0.00078927 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93036 0.00009 -0.00009 0.00171 0.00162 2.93198 R2 2.86360 -0.00301 -0.00009 -0.00341 -0.00351 2.86009 R3 2.04857 -0.00016 0.00005 -0.00042 -0.00037 2.04820 R4 2.05474 -0.00018 -0.00006 0.00016 0.00009 2.05483 R5 2.85143 -0.00010 0.00023 -0.00199 -0.00176 2.84967 R6 2.04925 -0.00015 -0.00002 -0.00019 -0.00021 2.04905 R7 2.05500 -0.00017 -0.00003 -0.00026 -0.00029 2.05471 R8 2.49277 -0.00422 -0.00012 -0.01181 -0.01193 2.48084 R9 2.03289 -0.00011 0.00001 -0.00048 -0.00047 2.03242 R10 2.03115 -0.00004 0.00002 -0.00048 -0.00046 2.03069 R11 2.02896 -0.00020 -0.00002 -0.00042 -0.00044 2.02852 R12 2.48984 -0.00193 -0.00003 -0.00110 -0.00113 2.48870 R13 2.03455 0.00060 0.00020 0.00041 0.00061 2.03517 R14 2.03015 0.00021 0.00007 0.00010 0.00017 2.03033 R15 2.02862 -0.00017 0.00004 -0.00019 -0.00014 2.02848 A1 1.95783 -0.00078 -0.00006 -0.00224 -0.00230 1.95553 A2 1.90344 0.00014 0.00002 0.00003 0.00006 1.90350 A3 1.89444 0.00080 0.00018 0.00082 0.00100 1.89544 A4 1.91761 0.00047 0.00025 0.00162 0.00187 1.91948 A5 1.90854 -0.00051 -0.00031 -0.00183 -0.00215 1.90639 A6 1.88025 -0.00009 -0.00008 0.00175 0.00167 1.88191 A7 1.94531 0.00096 0.00055 -0.00154 -0.00099 1.94432 A8 1.91426 -0.00071 -0.00033 -0.00111 -0.00144 1.91281 A9 1.89676 -0.00004 0.00003 -0.00004 -0.00001 1.89675 A10 1.91510 0.00006 0.00000 0.00109 0.00109 1.91618 A11 1.91491 -0.00050 -0.00026 0.00106 0.00080 1.91571 A12 1.87612 0.00021 -0.00001 0.00061 0.00060 1.87672 A13 2.17959 -0.00106 -0.00044 -0.00229 -0.00272 2.17687 A14 2.01464 0.00063 0.00023 0.00182 0.00206 2.01670 A15 2.08895 0.00043 0.00007 0.00050 0.00059 2.08954 A16 2.13039 -0.00033 0.00010 -0.00360 -0.00350 2.12689 A17 2.12542 -0.00009 -0.00006 -0.00013 -0.00019 2.12522 A18 2.02738 0.00042 -0.00004 0.00373 0.00370 2.03108 A19 2.18293 -0.00061 -0.00057 0.00027 -0.00029 2.18264 A20 2.01508 -0.00011 -0.00027 -0.00064 -0.00089 2.01419 A21 2.08510 0.00073 0.00080 0.00044 0.00125 2.08635 A22 2.12319 0.00057 0.00020 0.00108 0.00127 2.12446 A23 2.12992 -0.00071 -0.00017 -0.00147 -0.00164 2.12828 A24 2.03004 0.00014 -0.00002 0.00042 0.00040 2.03044 D1 1.17166 0.00014 -0.00080 -0.00411 -0.00491 1.16675 D2 -2.98713 0.00036 -0.00068 -0.00450 -0.00518 -2.99231 D3 -0.94073 0.00019 -0.00085 -0.00443 -0.00528 -0.94601 D4 -0.95674 -0.00004 -0.00110 -0.00470 -0.00580 -0.96254 D5 1.16766 0.00018 -0.00097 -0.00510 -0.00607 1.16159 D6 -3.06913 0.00001 -0.00115 -0.00502 -0.00617 -3.07529 D7 -3.00072 -0.00046 -0.00112 -0.00726 -0.00838 -3.00911 D8 -0.87633 -0.00023 -0.00099 -0.00766 -0.00865 -0.88498 D9 1.17007 -0.00041 -0.00117 -0.00758 -0.00875 1.16132 D10 -2.28040 0.00041 -0.00520 0.05240 0.04720 -2.23320 D11 0.84773 0.00093 -0.00249 0.05857 0.05609 0.90382 D12 -0.16011 0.00039 -0.00504 0.05207 0.04703 -0.11308 D13 2.96802 0.00092 -0.00232 0.05824 0.05592 3.02394 D14 1.90013 0.00025 -0.00517 0.05406 0.04888 1.94901 D15 -1.25493 0.00078 -0.00246 0.06023 0.05778 -1.19715 D16 2.12457 -0.00039 0.00610 -0.05381 -0.04771 2.07686 D17 -1.02027 0.00018 0.01006 -0.04181 -0.03176 -1.05203 D18 0.00066 -0.00017 0.00616 -0.05213 -0.04597 -0.04531 D19 3.13901 0.00040 0.01012 -0.04013 -0.03002 3.10899 D20 -2.05686 -0.00016 0.00632 -0.05415 -0.04783 -2.10469 D21 1.08148 0.00041 0.01028 -0.04215 -0.03187 1.04961 D22 -0.00608 0.00052 0.00256 0.01632 0.01887 0.01279 D23 3.13387 0.00071 0.00270 0.01637 0.01907 -3.13025 D24 3.13889 -0.00007 -0.00155 0.00384 0.00229 3.14118 D25 -0.00435 0.00012 -0.00140 0.00389 0.00249 -0.00186 D26 -0.00214 0.00052 0.00311 0.00403 0.00713 0.00499 D27 -3.13404 0.00013 0.00258 -0.00052 0.00205 -3.13199 D28 -3.12977 -0.00002 0.00026 -0.00236 -0.00210 -3.13186 D29 0.02152 -0.00041 -0.00027 -0.00691 -0.00717 0.01435 Item Value Threshold Converged? Maximum Force 0.004224 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.147958 0.001800 NO RMS Displacement 0.038716 0.001200 NO Predicted change in Energy=-1.626908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790482 0.959284 -0.599683 2 6 0 -0.752033 1.094727 -0.501843 3 6 0 -1.450272 0.023997 -1.301848 4 6 0 -2.261675 -0.876628 -0.797907 5 1 0 -1.237226 0.019454 -2.356035 6 1 0 -1.057214 1.034657 0.536897 7 1 0 -1.039509 2.076070 -0.871384 8 6 0 1.297948 1.241386 -1.997382 9 6 0 2.088001 0.447276 -2.689916 10 1 0 0.965251 2.169268 -2.431203 11 1 0 2.433615 -0.490214 -2.294942 12 1 0 2.425363 0.701654 -3.676688 13 1 0 1.077985 -0.040692 -0.296135 14 1 0 1.245078 1.661622 0.094896 15 1 0 -2.498115 -0.904116 0.249992 16 1 0 -2.726131 -1.625163 -1.411309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551538 0.000000 3 C 2.527603 1.507982 0.000000 4 C 3.567286 2.500583 1.312804 0.000000 5 H 2.842473 2.197647 1.075509 2.068869 0.000000 6 H 2.170593 1.084308 2.134692 2.624013 3.071172 7 H 2.160995 1.087307 2.136593 3.196485 2.544198 8 C 1.513495 2.541765 3.085210 4.312266 2.837051 9 C 2.512923 3.643165 3.824301 4.924642 3.369220 10 H 2.202061 2.797522 3.422336 4.728444 3.078677 11 H 2.770349 3.984419 4.041687 4.943296 3.706558 12 H 3.493876 4.508879 4.595610 5.722471 3.952730 13 H 1.083860 2.163437 2.721715 3.479065 3.099518 14 H 1.087371 2.160074 3.449293 4.420082 3.855595 15 H 3.874155 2.758520 2.089874 1.074594 3.038783 16 H 4.438994 3.481665 2.087948 1.073445 2.411247 6 7 8 9 10 6 H 0.000000 7 H 1.751602 0.000000 8 C 3.465847 2.725486 0.000000 9 C 4.544196 3.967536 1.316965 0.000000 10 H 3.766606 2.541807 1.076965 2.071897 0.000000 11 H 4.746623 4.546968 2.092061 1.074402 3.040971 12 H 5.476635 4.665199 2.093428 1.073424 2.415999 13 H 2.531678 3.048832 2.141577 2.643564 3.074923 14 H 2.426725 2.514916 2.134719 3.152830 2.591753 15 H 2.432561 3.502360 4.905504 5.612645 5.350645 16 H 3.695326 4.103089 4.975319 5.394971 5.391122 11 12 13 14 15 11 H 0.000000 12 H 1.824784 0.000000 13 H 2.456630 3.714114 0.000000 14 H 3.428461 4.066873 1.754622 0.000000 15 H 5.565067 6.499073 3.719174 4.540766 0.000000 16 H 5.356482 6.089656 4.269129 5.370485 1.825328 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 -0.640299 0.888890 -0.472197 2 6 0 0.729922 0.958967 0.252271 3 6 0 1.381265 -0.398861 0.330146 4 6 0 2.540384 -0.704085 -0.205333 5 1 0 0.824057 -1.150898 0.859937 6 1 0 1.382486 1.649750 -0.269940 7 1 0 0.574109 1.350014 1.254788 8 6 0 -1.662698 0.103854 0.320952 9 6 0 -2.380228 -0.895280 -0.149451 10 1 0 -1.785265 0.408888 1.346517 11 1 0 -2.279989 -1.234217 -1.164052 12 1 0 -3.099316 -1.412773 0.456645 13 1 0 -0.502214 0.437322 -1.447784 14 1 0 -1.005124 1.902073 -0.622991 15 1 0 3.125481 0.019933 -0.742187 16 1 0 2.955700 -1.691004 -0.129253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2102304 1.8755405 1.6393017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2759681170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006775 0.001053 -0.000626 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722888. 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. SCF Done: E(RHF) = -231.692317603 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 0.000626829 -0.000085770 -0.000964195 2 6 0.000194932 -0.000318395 -0.000499173 3 6 0.001687683 0.003242053 -0.002699515 4 6 -0.002567373 -0.002821462 0.001907174 5 1 0.000529819 -0.000113678 0.000081133 6 1 0.000393177 -0.000089197 0.000053521 7 1 -0.000050836 -0.000091341 0.000103129 8 6 -0.000599962 -0.000980130 0.000505360 9 6 -0.000670997 0.000099084 0.000978032 10 1 0.000676331 0.000909375 0.000568232 11 1 0.000028568 -0.000125747 -0.000095644 12 1 -0.000246861 0.000117687 0.000009546 13 1 0.000442145 0.000320150 0.000308632 14 1 -0.000133127 0.000340853 -0.000633992 15 1 -0.000203814 -0.000314313 0.000177868 16 1 -0.000106514 -0.000089168 0.000199894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242053 RMS 0.000988501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004868135 RMS 0.000715251 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.09D-04 DEPred=-1.63D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.8035D+00 4.9772D-01 Trust test= 1.28D+00 RLast= 1.66D-01 DXMaxT set to 1.07D+00 ITU= 1 1 -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00226 0.00487 0.02215 0.02435 Eigenvalues --- 0.03013 0.03453 0.03706 0.04378 0.04774 Eigenvalues --- 0.05124 0.05360 0.05837 0.09067 0.10247 Eigenvalues --- 0.12828 0.13208 0.15199 0.15935 0.15996 Eigenvalues --- 0.16051 0.16064 0.16473 0.21367 0.22072 Eigenvalues --- 0.22859 0.23937 0.27500 0.28803 0.33859 Eigenvalues --- 0.33876 0.33958 0.35311 0.36292 0.37180 Eigenvalues --- 0.37229 0.37235 0.37252 0.37435 0.37757 Eigenvalues --- 0.63075 0.66668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.26313784D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45556 -0.45556 Iteration 1 RMS(Cart)= 0.07342884 RMS(Int)= 0.00274985 Iteration 2 RMS(Cart)= 0.00369580 RMS(Int)= 0.00003173 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00003123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93198 0.00003 0.00074 0.00319 0.00393 2.93591 R2 2.86009 -0.00208 -0.00160 -0.00661 -0.00821 2.85188 R3 2.04820 -0.00009 -0.00017 -0.00062 -0.00079 2.04741 R4 2.05483 -0.00024 0.00004 -0.00048 -0.00043 2.05440 R5 2.84967 0.00055 -0.00080 0.00043 -0.00037 2.84930 R6 2.04905 -0.00005 -0.00009 -0.00015 -0.00024 2.04880 R7 2.05471 -0.00010 -0.00013 -0.00069 -0.00082 2.05389 R8 2.48084 0.00487 -0.00544 0.01454 0.00910 2.48994 R9 2.03242 0.00003 -0.00021 -0.00036 -0.00057 2.03185 R10 2.03069 0.00023 -0.00021 0.00014 -0.00007 2.03062 R11 2.02852 -0.00001 -0.00020 -0.00038 -0.00058 2.02794 R12 2.48870 -0.00106 -0.00052 -0.00090 -0.00142 2.48728 R13 2.03517 0.00035 0.00028 0.00153 0.00181 2.03698 R14 2.03033 0.00008 0.00008 0.00017 0.00025 2.03058 R15 2.02848 -0.00006 -0.00006 0.00008 0.00001 2.02849 A1 1.95553 -0.00026 -0.00105 -0.00164 -0.00270 1.95283 A2 1.90350 0.00004 0.00003 -0.00038 -0.00035 1.90314 A3 1.89544 0.00041 0.00045 -0.00009 0.00034 1.89578 A4 1.91948 0.00026 0.00085 0.00598 0.00684 1.92632 A5 1.90639 -0.00041 -0.00098 -0.00545 -0.00644 1.89995 A6 1.88191 -0.00004 0.00076 0.00164 0.00241 1.88433 A7 1.94432 0.00085 -0.00045 0.00073 0.00027 1.94459 A8 1.91281 -0.00053 -0.00066 -0.00405 -0.00471 1.90811 A9 1.89675 -0.00017 0.00000 -0.00053 -0.00053 1.89622 A10 1.91618 -0.00010 0.00050 0.00079 0.00128 1.91747 A11 1.91571 -0.00026 0.00037 0.00239 0.00275 1.91846 A12 1.87672 0.00017 0.00027 0.00065 0.00091 1.87763 A13 2.17687 -0.00043 -0.00124 -0.00269 -0.00407 2.17280 A14 2.01670 -0.00003 0.00094 0.00092 0.00172 2.01842 A15 2.08954 0.00046 0.00027 0.00153 0.00166 2.09120 A16 2.12689 0.00030 -0.00159 -0.00217 -0.00376 2.12312 A17 2.12522 0.00010 -0.00009 0.00077 0.00068 2.12590 A18 2.03108 -0.00040 0.00168 0.00140 0.00308 2.03416 A19 2.18264 -0.00033 -0.00013 0.00121 0.00105 2.18369 A20 2.01419 -0.00015 -0.00041 -0.00347 -0.00390 2.01029 A21 2.08635 0.00048 0.00057 0.00229 0.00283 2.08918 A22 2.12446 0.00031 0.00058 0.00144 0.00200 2.12646 A23 2.12828 -0.00039 -0.00075 -0.00163 -0.00239 2.12589 A24 2.03044 0.00008 0.00018 0.00022 0.00039 2.03083 D1 1.16675 0.00021 -0.00224 0.00455 0.00231 1.16906 D2 -2.99231 0.00029 -0.00236 0.00327 0.00091 -2.99140 D3 -0.94601 0.00010 -0.00240 0.00147 -0.00094 -0.94694 D4 -0.96254 0.00002 -0.00264 -0.00167 -0.00431 -0.96685 D5 1.16159 0.00010 -0.00276 -0.00294 -0.00571 1.15588 D6 -3.07529 -0.00009 -0.00281 -0.00475 -0.00756 -3.08285 D7 -3.00911 -0.00019 -0.00382 -0.00337 -0.00719 -3.01630 D8 -0.88498 -0.00011 -0.00394 -0.00464 -0.00859 -0.89357 D9 1.16132 -0.00030 -0.00399 -0.00645 -0.01044 1.15088 D10 -2.23320 0.00037 0.02150 0.09724 0.11876 -2.11444 D11 0.90382 0.00062 0.02555 0.10564 0.13119 1.03501 D12 -0.11308 0.00044 0.02142 0.09983 0.12126 0.00818 D13 3.02394 0.00068 0.02548 0.10822 0.13369 -3.12555 D14 1.94901 0.00030 0.02227 0.10208 0.12435 2.07336 D15 -1.19715 0.00054 0.02632 0.11048 0.13678 -1.06037 D16 2.07686 -0.00012 -0.02174 -0.03519 -0.05692 2.01993 D17 -1.05203 0.00009 -0.01447 -0.01281 -0.02728 -1.07931 D18 -0.04531 0.00004 -0.02094 -0.03110 -0.05204 -0.09735 D19 3.10899 0.00026 -0.01367 -0.00873 -0.02240 3.08659 D20 -2.10469 0.00005 -0.02179 -0.03379 -0.05558 -2.16027 D21 1.04961 0.00027 -0.01452 -0.01142 -0.02594 1.02367 D22 0.01279 0.00006 0.00860 0.01581 0.02441 0.03719 D23 -3.13025 0.00012 0.00869 0.01550 0.02419 -3.10606 D24 3.14118 -0.00017 0.00104 -0.00744 -0.00639 3.13479 D25 -0.00186 -0.00011 0.00113 -0.00775 -0.00661 -0.00847 D26 0.00499 0.00019 0.00325 0.00403 0.00729 0.01228 D27 -3.13199 0.00001 0.00093 -0.00309 -0.00214 -3.13413 D28 -3.13186 -0.00006 -0.00095 -0.00467 -0.00564 -3.13750 D29 0.01435 -0.00025 -0.00327 -0.01180 -0.01508 -0.00073 Item Value Threshold Converged? Maximum Force 0.004868 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.330019 0.001800 NO RMS Displacement 0.073466 0.001200 NO Predicted change in Energy=-2.297055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787125 0.982958 -0.581910 2 6 0 -0.759598 1.113422 -0.515975 3 6 0 -1.437992 0.033873 -1.320815 4 6 0 -2.209922 -0.903921 -0.810139 5 1 0 -1.225665 0.036283 -2.374846 6 1 0 -1.080545 1.058623 0.518159 7 1 0 -1.042318 2.091636 -0.896048 8 6 0 1.316429 1.258720 -1.968029 9 6 0 2.016720 0.412551 -2.693294 10 1 0 1.089884 2.237281 -2.359201 11 1 0 2.258977 -0.572481 -2.338824 12 1 0 2.373284 0.667517 -3.673147 13 1 0 1.071992 -0.011697 -0.260417 14 1 0 1.225565 1.697477 0.110269 15 1 0 -2.436295 -0.938003 0.239752 16 1 0 -2.646094 -1.671657 -1.420025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553616 0.000000 3 C 2.529405 1.507784 0.000000 4 C 3.548900 2.501928 1.317620 0.000000 5 H 2.856945 2.198374 1.075207 2.073898 0.000000 6 H 2.168886 1.084179 2.135346 2.625156 3.071761 7 H 2.162108 1.086871 2.138077 3.216215 2.538687 8 C 1.509150 2.537609 3.083176 4.295681 2.849928 9 C 2.509026 3.597205 3.736594 4.810808 3.279641 10 H 2.196305 2.842732 3.510471 4.812012 3.194746 11 H 2.769925 3.908560 3.882214 4.734743 3.537601 12 H 3.488717 4.470069 4.523361 5.627788 3.877689 13 H 1.083442 2.164700 2.725168 3.445173 3.122873 14 H 1.087142 2.161984 3.451104 4.406472 3.865733 15 H 3.841309 2.755137 2.092013 1.074559 3.041542 16 H 4.420001 3.483222 2.092411 1.073138 2.417925 6 7 8 9 10 6 H 0.000000 7 H 1.751731 0.000000 8 C 3.459285 2.721503 0.000000 9 C 4.508203 3.925192 1.316214 0.000000 10 H 3.791991 2.590041 1.077924 2.073712 0.000000 11 H 4.687777 4.480811 2.092650 1.074535 3.043346 12 H 5.445084 4.626740 2.091385 1.073432 2.416140 13 H 2.526892 3.049319 2.142346 2.644123 3.076218 14 H 2.427479 2.512236 2.126049 3.183854 2.531419 15 H 2.429420 3.523056 4.876763 5.500554 5.410261 16 H 3.696204 4.124199 4.958730 5.263741 5.488112 11 12 13 14 15 11 H 0.000000 12 H 1.825124 0.000000 13 H 2.458289 3.715026 0.000000 14 H 3.495526 4.085623 1.755639 0.000000 15 H 5.369193 6.404726 3.662825 4.513506 0.000000 16 H 5.110000 5.978498 4.233712 5.355614 1.826779 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 -0.642214 0.900742 -0.491579 2 6 0 0.715818 0.973335 0.259555 3 6 0 1.362085 -0.385127 0.361189 4 6 0 2.506419 -0.711251 -0.204732 5 1 0 0.806214 -1.125163 0.908386 6 1 0 1.376968 1.657874 -0.259800 7 1 0 0.541794 1.375951 1.253991 8 6 0 -1.677066 0.129166 0.290268 9 6 0 -2.297939 -0.950478 -0.135532 10 1 0 -1.904962 0.526509 1.266025 11 1 0 -2.094826 -1.377829 -1.100281 12 1 0 -3.031824 -1.454600 0.464077 13 1 0 -0.485542 0.444972 -1.461926 14 1 0 -1.005115 1.913009 -0.651258 15 1 0 3.082817 0.003048 -0.763497 16 1 0 2.911862 -1.702091 -0.130729 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9432681 1.9349409 1.6704276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7226882949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.009636 0.003109 -0.003955 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722899. 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. SCF Done: E(RHF) = -231.692553087 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000545588 0.000178957 -0.000215300 2 6 0.000028976 0.000602195 -0.000073091 3 6 0.000045954 -0.002648680 0.000382589 4 6 0.001003446 0.002332622 -0.000528789 5 1 -0.000053364 0.000152347 0.000037394 6 1 0.000001051 -0.000128156 0.000068759 7 1 -0.000139184 0.000080077 0.000059863 8 6 0.000692964 0.000699621 0.000290456 9 6 -0.000756875 -0.000430743 -0.000514495 10 1 0.000230827 -0.000364046 0.000056312 11 1 0.000184065 0.000202216 0.000155956 12 1 0.000054540 -0.000013647 -0.000013448 13 1 0.000347957 0.000029569 -0.000039804 14 1 -0.000418900 -0.000108137 0.000142957 15 1 -0.000177842 -0.000668996 0.000149789 16 1 -0.000498027 0.000084801 0.000040851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648680 RMS 0.000615303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567382 RMS 0.000298811 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.35D-04 DEPred=-2.30D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.8035D+00 1.0010D+00 Trust test= 1.03D+00 RLast= 3.34D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00242 0.00305 0.02388 0.02624 Eigenvalues --- 0.03107 0.03508 0.03758 0.04498 0.04784 Eigenvalues --- 0.05167 0.05367 0.05870 0.09057 0.10233 Eigenvalues --- 0.12829 0.13489 0.15244 0.15975 0.16000 Eigenvalues --- 0.16058 0.16395 0.16462 0.21392 0.22066 Eigenvalues --- 0.22868 0.23880 0.27486 0.28828 0.33866 Eigenvalues --- 0.33928 0.34044 0.35311 0.36535 0.37190 Eigenvalues --- 0.37233 0.37236 0.37278 0.37404 0.37792 Eigenvalues --- 0.63515 0.66179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.97487203D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96302 0.24606 -0.20909 Iteration 1 RMS(Cart)= 0.03024492 RMS(Int)= 0.00041518 Iteration 2 RMS(Cart)= 0.00062706 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93591 -0.00022 0.00019 0.00050 0.00070 2.93660 R2 2.85188 0.00018 -0.00043 -0.00067 -0.00110 2.85078 R3 2.04741 0.00005 -0.00005 -0.00016 -0.00020 2.04720 R4 2.05440 -0.00015 0.00004 -0.00017 -0.00013 2.05427 R5 2.84930 0.00035 -0.00035 0.00071 0.00035 2.84965 R6 2.04880 0.00007 -0.00003 0.00024 0.00021 2.04901 R7 2.05389 0.00009 -0.00003 -0.00017 -0.00020 2.05369 R8 2.48994 -0.00157 -0.00283 -0.00254 -0.00537 2.48457 R9 2.03185 -0.00005 -0.00008 -0.00017 -0.00025 2.03160 R10 2.03062 0.00021 -0.00009 0.00060 0.00051 2.03113 R11 2.02794 0.00012 -0.00007 0.00012 0.00005 2.02799 R12 2.48728 0.00008 -0.00018 0.00040 0.00022 2.48750 R13 2.03698 -0.00040 0.00006 -0.00060 -0.00054 2.03644 R14 2.03058 -0.00009 0.00003 -0.00006 -0.00004 2.03054 R15 2.02849 0.00003 -0.00003 -0.00003 -0.00006 2.02843 A1 1.95283 0.00023 -0.00038 -0.00007 -0.00046 1.95237 A2 1.90314 0.00015 0.00003 0.00093 0.00096 1.90410 A3 1.89578 -0.00033 0.00020 -0.00202 -0.00183 1.89395 A4 1.92632 -0.00026 0.00014 -0.00058 -0.00044 1.92588 A5 1.89995 0.00021 -0.00021 0.00184 0.00162 1.90158 A6 1.88433 -0.00001 0.00026 -0.00013 0.00013 1.88446 A7 1.94459 0.00035 -0.00022 0.00203 0.00181 1.94641 A8 1.90811 -0.00001 -0.00013 -0.00081 -0.00094 1.90717 A9 1.89622 -0.00011 0.00002 0.00014 0.00016 1.89637 A10 1.91747 -0.00022 0.00018 -0.00084 -0.00066 1.91681 A11 1.91846 -0.00005 0.00007 -0.00062 -0.00056 1.91791 A12 1.87763 0.00004 0.00009 0.00004 0.00013 1.87776 A13 2.17280 -0.00004 -0.00042 -0.00016 -0.00062 2.17218 A14 2.01842 -0.00006 0.00037 -0.00030 0.00002 2.01844 A15 2.09120 0.00012 0.00006 0.00094 0.00095 2.09215 A16 2.12312 0.00070 -0.00059 0.00299 0.00240 2.12552 A17 2.12590 -0.00013 -0.00007 -0.00028 -0.00035 2.12555 A18 2.03416 -0.00057 0.00066 -0.00271 -0.00205 2.03210 A19 2.18369 -0.00013 -0.00010 0.00119 0.00108 2.18477 A20 2.01029 0.00021 -0.00004 0.00110 0.00104 2.01133 A21 2.08918 -0.00009 0.00016 -0.00223 -0.00209 2.08709 A22 2.12646 -0.00013 0.00019 -0.00026 -0.00008 2.12638 A23 2.12589 0.00010 -0.00025 0.00006 -0.00020 2.12568 A24 2.03083 0.00003 0.00007 0.00023 0.00029 2.03112 D1 1.16906 -0.00001 -0.00111 0.00950 0.00838 1.17744 D2 -2.99140 -0.00007 -0.00112 0.00923 0.00811 -2.98329 D3 -0.94694 -0.00009 -0.00107 0.00890 0.00783 -0.93912 D4 -0.96685 0.00007 -0.00105 0.00963 0.00858 -0.95827 D5 1.15588 0.00001 -0.00106 0.00936 0.00830 1.16418 D6 -3.08285 -0.00001 -0.00101 0.00903 0.00802 -3.07483 D7 -3.01630 0.00018 -0.00149 0.01040 0.00891 -3.00738 D8 -0.89357 0.00012 -0.00149 0.01013 0.00864 -0.88493 D9 1.15088 0.00010 -0.00144 0.00980 0.00836 1.15924 D10 -2.11444 0.00018 0.00548 0.04561 0.05109 -2.06335 D11 1.03501 -0.00004 0.00688 0.03728 0.04415 1.07917 D12 0.00818 0.00034 0.00535 0.04635 0.05170 0.05988 D13 -3.12555 0.00012 0.00675 0.03801 0.04476 -3.08079 D14 2.07336 0.00031 0.00562 0.04696 0.05259 2.12594 D15 -1.06037 0.00009 0.00702 0.03863 0.04565 -1.01473 D16 2.01993 0.00040 -0.00787 0.05232 0.04445 2.06438 D17 -1.07931 -0.00010 -0.00563 0.03909 0.03346 -1.04585 D18 -0.09735 0.00034 -0.00769 0.05256 0.04487 -0.05247 D19 3.08659 -0.00017 -0.00545 0.03934 0.03389 3.12049 D20 -2.16027 0.00045 -0.00795 0.05340 0.04545 -2.11482 D21 1.02367 -0.00005 -0.00571 0.04017 0.03447 1.05814 D22 0.03719 -0.00049 0.00304 -0.01174 -0.00870 0.02849 D23 -3.10606 -0.00064 0.00309 -0.01243 -0.00934 -3.11541 D24 3.13479 0.00003 0.00072 0.00197 0.00269 3.13748 D25 -0.00847 -0.00012 0.00076 0.00128 0.00205 -0.00642 D26 0.01228 -0.00036 0.00122 -0.01297 -0.01174 0.00054 D27 -3.13413 -0.00008 0.00051 -0.00527 -0.00475 -3.13888 D28 -3.13750 -0.00014 -0.00023 -0.00428 -0.00451 3.14117 D29 -0.00073 0.00014 -0.00094 0.00343 0.00248 0.00175 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.094754 0.001800 NO RMS Displacement 0.030306 0.001200 NO Predicted change in Energy=-6.853905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794532 0.990801 -0.576293 2 6 0 -0.754336 1.103240 -0.519447 3 6 0 -1.418038 0.009806 -1.318118 4 6 0 -2.218710 -0.901042 -0.810258 5 1 0 -1.176121 -0.013858 -2.365354 6 1 0 -1.079143 1.052825 0.513822 7 1 0 -1.046838 2.074875 -0.908583 8 6 0 1.327877 1.272748 -1.958979 9 6 0 1.995490 0.416698 -2.703421 10 1 0 1.129179 2.262882 -2.335084 11 1 0 2.213991 -0.579232 -2.364353 12 1 0 2.352908 0.676543 -3.681644 13 1 0 1.090044 -0.000188 -0.253452 14 1 0 1.218660 1.710542 0.119274 15 1 0 -2.478030 -0.908702 0.232792 16 1 0 -2.649917 -1.675356 -1.415392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553984 0.000000 3 C 2.531426 1.507969 0.000000 4 C 3.565591 2.499222 1.314778 0.000000 5 H 2.844917 2.198450 1.075075 2.071813 0.000000 6 H 2.168607 1.084290 2.135120 2.620953 3.071949 7 H 2.162470 1.086765 2.137760 3.199849 2.549844 8 C 1.508567 2.537045 3.089623 4.315461 2.844381 9 C 2.509296 3.578076 3.706318 4.804163 3.218506 10 H 2.196252 2.861632 3.549490 4.852203 3.240196 11 H 2.770744 3.878834 3.825337 4.708249 3.436932 12 H 3.488624 4.453821 4.500091 5.624351 3.829271 13 H 1.083334 2.165651 2.724718 3.474108 3.097712 14 H 1.087072 2.160901 3.451199 4.415871 3.857708 15 H 3.869417 2.754068 2.091067 1.074829 3.040735 16 H 4.435843 3.480881 2.089679 1.073167 2.415590 6 7 8 9 10 6 H 0.000000 7 H 1.751818 0.000000 8 C 3.457869 2.717722 0.000000 9 C 4.495406 3.902147 1.316329 0.000000 10 H 3.802261 2.608697 1.077637 2.072333 0.000000 11 H 4.668215 4.449332 2.092691 1.074517 3.042250 12 H 5.433460 4.604722 2.091344 1.073400 2.413961 13 H 2.530399 3.049811 2.141438 2.644991 3.075095 14 H 2.422428 2.514301 2.126671 3.200798 2.517332 15 H 2.425582 3.500397 4.903826 5.512749 5.446548 16 H 3.692176 4.109860 4.980928 5.255046 5.535080 11 12 13 14 15 11 H 0.000000 12 H 1.825246 0.000000 13 H 2.460580 3.715547 0.000000 14 H 3.521669 4.099104 1.755581 0.000000 15 H 5.372966 6.416678 3.713890 4.531980 0.000000 16 H 5.075392 5.974578 4.259530 5.365201 1.825873 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 -0.650506 0.910939 -0.488260 2 6 0 0.708260 0.965627 0.263825 3 6 0 1.354057 -0.394984 0.339030 4 6 0 2.518597 -0.696038 -0.191870 5 1 0 0.783598 -1.153572 0.843915 6 1 0 1.370021 1.659293 -0.242716 7 1 0 0.535658 1.348836 1.266031 8 6 0 -1.689138 0.135758 0.283822 9 6 0 -2.277612 -0.965816 -0.132056 10 1 0 -1.946054 0.545066 1.247026 11 1 0 -2.049329 -1.404930 -1.085812 12 1 0 -3.013222 -1.473135 0.462665 13 1 0 -0.497648 0.466796 -1.464469 14 1 0 -1.005389 1.928015 -0.634347 15 1 0 3.112612 0.037065 -0.706618 16 1 0 2.927801 -1.686355 -0.132615 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9588532 1.9398136 1.6684795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8001166916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002874 0.001172 -0.002160 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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. SCF Done: E(RHF) = -231.692631742 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.000435715 0.000271927 0.000071914 2 6 0.000390743 0.000301485 -0.000147877 3 6 0.001667026 0.000546676 -0.000693648 4 6 -0.001294022 -0.000746640 0.000901877 5 1 0.000100181 0.000187201 0.000011785 6 1 -0.000088226 -0.000065481 -0.000017862 7 1 -0.000104910 0.000167363 -0.000030760 8 6 0.000459300 0.000686961 -0.000277691 9 6 -0.000152270 -0.000276725 -0.000017073 10 1 -0.000050604 -0.000199741 0.000079575 11 1 0.000010640 0.000071180 0.000055992 12 1 -0.000014690 -0.000057948 -0.000067393 13 1 0.000203406 -0.000087721 0.000071685 14 1 -0.000197654 -0.000237821 0.000039530 15 1 -0.000048172 -0.000523109 0.000000187 16 1 -0.000445032 -0.000037605 0.000019760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667026 RMS 0.000427901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350162 RMS 0.000339544 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.87D-05 DEPred=-6.85D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.8035D+00 4.7099D-01 Trust test= 1.15D+00 RLast= 1.57D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00235 0.00268 0.02389 0.02523 Eigenvalues --- 0.03099 0.03492 0.03696 0.04377 0.04783 Eigenvalues --- 0.05148 0.05361 0.05865 0.09081 0.10230 Eigenvalues --- 0.12843 0.13402 0.15265 0.15968 0.16003 Eigenvalues --- 0.16038 0.16087 0.16445 0.21559 0.21929 Eigenvalues --- 0.22935 0.23823 0.27443 0.28793 0.33866 Eigenvalues --- 0.33918 0.34011 0.35310 0.36572 0.37202 Eigenvalues --- 0.37228 0.37233 0.37318 0.37435 0.37822 Eigenvalues --- 0.63930 0.80357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.27113154D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51649 -0.46215 -0.48397 0.42963 Iteration 1 RMS(Cart)= 0.01954826 RMS(Int)= 0.00018924 Iteration 2 RMS(Cart)= 0.00036072 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93660 -0.00019 -0.00012 -0.00047 -0.00059 2.93602 R2 2.85078 0.00034 0.00049 0.00052 0.00101 2.85179 R3 2.04720 0.00016 0.00001 0.00048 0.00049 2.04769 R4 2.05427 -0.00021 -0.00013 -0.00059 -0.00073 2.05354 R5 2.84965 0.00030 0.00092 -0.00006 0.00086 2.85051 R6 2.04901 0.00001 0.00018 -0.00011 0.00007 2.04908 R7 2.05369 0.00019 -0.00002 0.00052 0.00050 2.05419 R8 2.48457 0.00235 0.00285 -0.00025 0.00260 2.48717 R9 2.03160 0.00001 0.00004 -0.00005 -0.00001 2.03159 R10 2.03113 0.00002 0.00046 -0.00050 -0.00004 2.03109 R11 2.02799 0.00019 0.00019 0.00041 0.00060 2.02859 R12 2.48750 0.00011 0.00052 -0.00011 0.00041 2.48791 R13 2.03644 -0.00020 -0.00045 -0.00001 -0.00046 2.03598 R14 2.03054 -0.00005 -0.00008 0.00011 0.00003 2.03057 R15 2.02843 0.00004 0.00003 0.00005 0.00008 2.02851 A1 1.95237 0.00010 0.00061 -0.00066 -0.00005 1.95233 A2 1.90410 0.00009 0.00045 0.00066 0.00111 1.90521 A3 1.89395 -0.00015 -0.00136 0.00037 -0.00098 1.89297 A4 1.92588 -0.00011 -0.00066 0.00015 -0.00051 1.92537 A5 1.90158 0.00012 0.00141 0.00050 0.00192 1.90349 A6 1.88446 -0.00006 -0.00052 -0.00105 -0.00156 1.88290 A7 1.94641 0.00043 0.00138 0.00261 0.00399 1.95039 A8 1.90717 0.00000 -0.00012 0.00068 0.00056 1.90773 A9 1.89637 -0.00014 0.00005 -0.00021 -0.00016 1.89621 A10 1.91681 -0.00024 -0.00074 -0.00065 -0.00139 1.91542 A11 1.91791 -0.00010 -0.00048 -0.00207 -0.00255 1.91535 A12 1.87776 0.00004 -0.00014 -0.00045 -0.00059 1.87717 A13 2.17218 0.00027 0.00062 0.00099 0.00163 2.17381 A14 2.01844 -0.00034 -0.00078 -0.00103 -0.00180 2.01664 A15 2.09215 0.00008 0.00033 0.00012 0.00046 2.09261 A16 2.12552 0.00045 0.00254 0.00062 0.00316 2.12868 A17 2.12555 0.00002 -0.00006 -0.00015 -0.00021 2.12535 A18 2.03210 -0.00047 -0.00248 -0.00047 -0.00295 2.02916 A19 2.18477 -0.00040 0.00074 -0.00262 -0.00189 2.18288 A20 2.01133 0.00015 0.00071 0.00032 0.00102 2.01235 A21 2.08709 0.00025 -0.00146 0.00231 0.00084 2.08794 A22 2.12638 -0.00011 -0.00048 -0.00010 -0.00058 2.12581 A23 2.12568 0.00011 0.00047 0.00008 0.00055 2.12623 A24 2.03112 0.00000 0.00000 0.00003 0.00003 2.03115 D1 1.17744 0.00000 0.00657 -0.00227 0.00429 1.18174 D2 -2.98329 -0.00003 0.00646 -0.00093 0.00554 -2.97775 D3 -0.93912 -0.00005 0.00626 -0.00121 0.00505 -0.93406 D4 -0.95827 0.00002 0.00669 -0.00249 0.00420 -0.95407 D5 1.16418 -0.00001 0.00658 -0.00114 0.00544 1.16962 D6 -3.07483 -0.00004 0.00638 -0.00142 0.00496 -3.06987 D7 -3.00738 0.00012 0.00781 -0.00181 0.00600 -3.00138 D8 -0.88493 0.00009 0.00771 -0.00047 0.00725 -0.87769 D9 1.15924 0.00006 0.00751 -0.00075 0.00676 1.16600 D10 -2.06335 0.00006 0.01257 0.00335 0.01590 -2.04744 D11 1.07917 -0.00008 0.00583 0.00280 0.00863 1.08780 D12 0.05988 0.00016 0.01309 0.00384 0.01693 0.07681 D13 -3.08079 0.00002 0.00636 0.00330 0.00966 -3.07114 D14 2.12594 0.00010 0.01292 0.00296 0.01588 2.14183 D15 -1.01473 -0.00004 0.00619 0.00242 0.00861 -1.00612 D16 2.06438 0.00024 0.04036 0.00135 0.04171 2.10609 D17 -1.04585 -0.00007 0.02945 -0.00162 0.02783 -1.01802 D18 -0.05247 0.00012 0.04010 -0.00079 0.03931 -0.01317 D19 3.12049 -0.00018 0.02918 -0.00376 0.02543 -3.13727 D20 -2.11482 0.00028 0.04100 0.00139 0.04239 -2.07243 D21 1.05814 -0.00003 0.03009 -0.00158 0.02851 1.08665 D22 0.02849 -0.00039 -0.01127 -0.00481 -0.01609 0.01241 D23 -3.11541 -0.00043 -0.01170 -0.00359 -0.01530 -3.13071 D24 3.13748 -0.00008 0.00006 -0.00174 -0.00168 3.13580 D25 -0.00642 -0.00013 -0.00037 -0.00053 -0.00089 -0.00731 D26 0.00054 -0.00012 -0.00873 0.00341 -0.00533 -0.00479 D27 -3.13888 -0.00012 -0.00345 -0.00327 -0.00673 3.13757 D28 3.14117 0.00002 -0.00174 0.00397 0.00224 -3.13978 D29 0.00175 0.00002 0.00354 -0.00271 0.00084 0.00259 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.072908 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-2.023061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802152 0.994456 -0.575582 2 6 0 -0.747399 1.092533 -0.519253 3 6 0 -1.406340 -0.008358 -1.312459 4 6 0 -2.236556 -0.896917 -0.809001 5 1 0 -1.144758 -0.049391 -2.354415 6 1 0 -1.072308 1.044389 0.514131 7 1 0 -1.048943 2.059830 -0.913007 8 6 0 1.333478 1.281993 -1.958479 9 6 0 1.994439 0.425054 -2.708197 10 1 0 1.133526 2.272682 -2.331754 11 1 0 2.211493 -0.572013 -2.371502 12 1 0 2.346353 0.684555 -3.688549 13 1 0 1.107925 0.006205 -0.253036 14 1 0 1.218207 1.716642 0.121725 15 1 0 -2.516611 -0.890122 0.228656 16 1 0 -2.673111 -1.668956 -1.413766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553673 0.000000 3 C 2.534968 1.508424 0.000000 4 C 3.586854 2.501890 1.316155 0.000000 5 H 2.836251 2.197659 1.075073 2.073314 0.000000 6 H 2.168771 1.084327 2.134546 2.621988 3.070857 7 H 2.162274 1.087030 2.136515 3.188039 2.556492 8 C 1.509102 2.537186 3.096603 4.337521 2.840950 9 C 2.508747 3.571369 3.701517 4.822434 3.194498 10 H 2.197227 2.866320 3.562728 4.870584 3.253170 11 H 2.768645 3.867374 3.811561 4.725687 3.396741 12 H 3.488719 4.447717 4.495402 5.638786 3.808732 13 H 1.083593 2.166381 2.728392 3.508601 3.081147 14 H 1.086688 2.159623 3.452645 4.430838 3.851460 15 H 3.900336 2.760507 2.094098 1.074807 3.043200 16 H 4.458000 3.483438 2.091065 1.073482 2.417369 6 7 8 9 10 6 H 0.000000 7 H 1.751682 0.000000 8 C 3.458043 2.715505 0.000000 9 C 4.491315 3.893246 1.316545 0.000000 10 H 3.804401 2.611765 1.077395 2.072826 0.000000 11 H 4.660792 4.436693 2.092567 1.074532 3.042348 12 H 5.429479 4.595981 2.091887 1.073441 2.415365 13 H 2.533730 3.050413 2.141739 2.643701 3.075491 14 H 2.419166 2.515634 2.128252 3.206117 2.517123 15 H 2.431016 3.487070 4.932021 5.541152 5.466491 16 H 3.693453 4.097868 5.005753 5.276973 5.556050 11 12 13 14 15 11 H 0.000000 12 H 1.825312 0.000000 13 H 2.457661 3.714380 0.000000 14 H 3.527143 4.105619 1.754481 0.000000 15 H 5.405274 6.439916 3.764664 4.555822 0.000000 16 H 5.097048 5.992384 4.295310 5.381668 1.824452 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 -0.659063 0.916032 -0.482686 2 6 0 0.703303 0.958609 0.263000 3 6 0 1.352893 -0.401649 0.318449 4 6 0 2.536850 -0.684384 -0.182123 5 1 0 0.773653 -1.173004 0.793079 6 1 0 1.363221 1.659659 -0.235800 7 1 0 0.535891 1.326962 1.271922 8 6 0 -1.696580 0.135617 0.286663 9 6 0 -2.276916 -0.969161 -0.132819 10 1 0 -1.954162 0.539213 1.251827 11 1 0 -2.045164 -1.402902 -1.088214 12 1 0 -3.007673 -1.485124 0.460521 13 1 0 -0.513541 0.481885 -1.464783 14 1 0 -1.009671 1.935764 -0.617261 15 1 0 3.141540 0.059498 -0.668126 16 1 0 2.952993 -1.672334 -0.126063 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049116 1.9301716 1.6597422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6595264213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003128 0.000223 -0.001295 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692660621 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 -0.000193868 0.000019465 0.000039067 2 6 0.000185623 -0.000102101 0.000016935 3 6 0.000180992 0.000080322 -0.000112464 4 6 -0.000141286 -0.000104818 0.000100126 5 1 0.000004355 0.000023056 -0.000014747 6 1 -0.000018399 0.000023218 0.000015339 7 1 -0.000025950 0.000070160 -0.000013094 8 6 0.000039311 0.000037675 -0.000209418 9 6 -0.000213731 -0.000074707 0.000026568 10 1 0.000031013 -0.000051100 0.000095786 11 1 0.000046276 0.000077775 0.000034011 12 1 0.000074815 0.000006949 0.000020081 13 1 0.000057716 -0.000011821 -0.000029972 14 1 -0.000014169 0.000007087 0.000024124 15 1 0.000004168 -0.000007546 0.000005108 16 1 -0.000016866 0.000006385 0.000002549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213731 RMS 0.000081356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209908 RMS 0.000049787 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.89D-05 DEPred=-2.02D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 1.8035D+00 2.8901D-01 Trust test= 1.43D+00 RLast= 9.63D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00232 0.00286 0.02355 0.02397 Eigenvalues --- 0.03050 0.03479 0.03616 0.04317 0.04792 Eigenvalues --- 0.05141 0.05349 0.05843 0.09113 0.10233 Eigenvalues --- 0.12864 0.13225 0.15309 0.15813 0.15978 Eigenvalues --- 0.16015 0.16102 0.16454 0.21413 0.21798 Eigenvalues --- 0.22979 0.23800 0.27374 0.28853 0.33867 Eigenvalues --- 0.33887 0.33978 0.35312 0.36491 0.37170 Eigenvalues --- 0.37227 0.37242 0.37282 0.37436 0.37795 Eigenvalues --- 0.63972 0.74057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.81166526D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94924 0.13166 -0.06774 -0.07103 0.05786 Iteration 1 RMS(Cart)= 0.00151582 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 -0.00017 0.00004 -0.00063 -0.00059 2.93543 R2 2.85179 0.00002 -0.00005 0.00007 0.00002 2.85181 R3 2.04769 0.00002 -0.00003 0.00008 0.00005 2.04774 R4 2.05354 0.00001 0.00001 -0.00003 -0.00001 2.05353 R5 2.85051 0.00000 0.00008 -0.00006 0.00002 2.85053 R6 2.04908 0.00002 0.00002 0.00003 0.00005 2.04913 R7 2.05419 0.00007 -0.00004 0.00024 0.00020 2.05439 R8 2.48717 0.00021 0.00024 0.00007 0.00031 2.48748 R9 2.03159 0.00001 0.00000 0.00004 0.00004 2.03163 R10 2.03109 0.00000 0.00007 -0.00007 0.00000 2.03109 R11 2.02859 0.00000 -0.00001 0.00003 0.00002 2.02861 R12 2.48791 -0.00010 0.00004 -0.00020 -0.00015 2.48776 R13 2.03598 -0.00009 -0.00003 -0.00021 -0.00024 2.03574 R14 2.03057 -0.00005 -0.00001 -0.00013 -0.00014 2.03043 R15 2.02851 0.00001 0.00000 0.00001 0.00001 2.02852 A1 1.95233 0.00000 0.00006 -0.00010 -0.00003 1.95229 A2 1.90521 0.00005 0.00001 0.00040 0.00041 1.90562 A3 1.89297 -0.00002 -0.00015 0.00006 -0.00009 1.89288 A4 1.92537 -0.00005 -0.00003 -0.00041 -0.00043 1.92493 A5 1.90349 0.00003 0.00007 0.00012 0.00020 1.90369 A6 1.88290 0.00000 0.00003 -0.00007 -0.00005 1.88285 A7 1.95039 0.00001 0.00001 0.00030 0.00031 1.95070 A8 1.90773 0.00001 -0.00008 0.00025 0.00017 1.90790 A9 1.89621 -0.00001 0.00001 -0.00012 -0.00011 1.89611 A10 1.91542 0.00000 -0.00003 0.00015 0.00012 1.91554 A11 1.91535 0.00000 0.00007 -0.00034 -0.00026 1.91509 A12 1.87717 -0.00001 0.00002 -0.00026 -0.00024 1.87693 A13 2.17381 -0.00006 -0.00003 -0.00011 -0.00014 2.17366 A14 2.01664 0.00001 0.00000 -0.00003 -0.00003 2.01661 A15 2.09261 0.00005 0.00004 0.00015 0.00019 2.09280 A16 2.12868 0.00000 0.00019 -0.00010 0.00009 2.12877 A17 2.12535 0.00001 0.00000 0.00002 0.00002 2.12537 A18 2.02916 -0.00001 -0.00019 0.00008 -0.00011 2.02905 A19 2.18288 -0.00012 0.00021 -0.00067 -0.00046 2.18242 A20 2.01235 0.00000 0.00003 -0.00009 -0.00006 2.01229 A21 2.08794 0.00011 -0.00025 0.00077 0.00052 2.08846 A22 2.12581 -0.00004 -0.00002 -0.00026 -0.00028 2.12553 A23 2.12623 0.00004 0.00002 0.00024 0.00026 2.12649 A24 2.03115 0.00000 0.00000 0.00001 0.00001 2.03116 D1 1.18174 -0.00002 0.00078 -0.00132 -0.00054 1.18120 D2 -2.97775 -0.00001 0.00069 -0.00077 -0.00008 -2.97783 D3 -0.93406 -0.00002 0.00067 -0.00100 -0.00033 -0.93440 D4 -0.95407 0.00001 0.00076 -0.00101 -0.00025 -0.95433 D5 1.16962 0.00002 0.00067 -0.00046 0.00021 1.16983 D6 -3.06987 0.00001 0.00065 -0.00070 -0.00005 -3.06992 D7 -3.00138 0.00000 0.00081 -0.00118 -0.00037 -3.00176 D8 -0.87769 0.00001 0.00072 -0.00063 0.00009 -0.87760 D9 1.16600 0.00000 0.00070 -0.00087 -0.00017 1.16583 D10 -2.04744 -0.00002 0.00216 -0.00027 0.00189 -2.04555 D11 1.08780 0.00001 0.00162 0.00066 0.00227 1.09007 D12 0.07681 0.00001 0.00220 -0.00011 0.00209 0.07890 D13 -3.07114 0.00003 0.00165 0.00081 0.00247 -3.06867 D14 2.14183 -0.00001 0.00226 -0.00036 0.00189 2.14372 D15 -1.00612 0.00002 0.00171 0.00056 0.00227 -1.00384 D16 2.10609 0.00002 0.00349 0.00002 0.00351 2.10960 D17 -1.01802 0.00000 0.00277 -0.00033 0.00244 -1.01558 D18 -0.01317 0.00000 0.00361 -0.00059 0.00302 -0.01015 D19 -3.13727 -0.00002 0.00289 -0.00094 0.00195 -3.13532 D20 -2.07243 0.00002 0.00356 -0.00017 0.00339 -2.06903 D21 1.08665 0.00000 0.00284 -0.00052 0.00233 1.08898 D22 0.01241 -0.00002 -0.00066 -0.00042 -0.00108 0.01132 D23 -3.13071 -0.00003 -0.00076 -0.00029 -0.00106 -3.13177 D24 3.13580 0.00000 0.00009 -0.00006 0.00003 3.13583 D25 -0.00731 0.00000 -0.00002 0.00007 0.00005 -0.00726 D26 -0.00479 -0.00005 -0.00100 -0.00113 -0.00212 -0.00692 D27 3.13757 0.00008 -0.00019 0.00184 0.00165 3.13923 D28 -3.13978 -0.00008 -0.00043 -0.00209 -0.00252 3.14089 D29 0.00259 0.00005 0.00037 0.00088 0.00126 0.00385 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004888 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-6.886707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802591 0.994949 -0.575640 2 6 0 -0.746730 1.091531 -0.518982 3 6 0 -1.405215 -0.009621 -1.312230 4 6 0 -2.237635 -0.896613 -0.809223 5 1 0 -1.142171 -0.051621 -2.353800 6 1 0 -1.071531 1.043298 0.514459 7 1 0 -1.049194 2.058683 -0.912679 8 6 0 1.333267 1.282618 -1.958771 9 6 0 1.993013 0.425099 -2.708753 10 1 0 1.134148 2.273618 -2.331288 11 1 0 2.210805 -0.571422 -2.371153 12 1 0 2.346106 0.684482 -3.688722 13 1 0 1.109810 0.007075 -0.253221 14 1 0 1.218022 1.717637 0.121509 15 1 0 -2.519146 -0.888720 0.228033 16 1 0 -2.674591 -1.668409 -1.414028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 C 2.534981 1.508436 0.000000 4 C 3.588251 2.501950 1.316319 0.000000 5 H 2.835359 2.197664 1.075092 2.073589 0.000000 6 H 2.168638 1.084353 2.134660 2.622058 3.070952 7 H 2.161998 1.087137 2.136416 3.186985 2.557119 8 C 1.509113 2.536907 3.096317 4.338415 2.839724 9 C 2.508387 3.570074 3.699623 4.822190 3.191024 10 H 2.197095 2.866965 3.563709 4.871957 3.254055 11 H 2.767752 3.865614 3.809533 4.725886 3.393073 12 H 3.488567 4.447311 4.494652 5.639331 3.806828 13 H 1.083620 2.166429 2.728943 3.511578 3.080145 14 H 1.086682 2.159279 3.452592 4.431944 3.850706 15 H 3.902312 2.760595 2.094295 1.074808 3.043462 16 H 4.459503 3.483536 2.091234 1.073493 2.417744 6 7 8 9 10 6 H 0.000000 7 H 1.751636 0.000000 8 C 3.457918 2.715273 0.000000 9 C 4.490289 3.892237 1.316464 0.000000 10 H 3.804863 2.612591 1.077265 2.072958 0.000000 11 H 4.659164 4.435335 2.092270 1.074458 3.042209 12 H 5.429154 4.595966 2.091970 1.073449 2.415952 13 H 2.534037 3.050456 2.141458 2.642807 3.075089 14 H 2.418925 2.515179 2.128400 3.206501 2.516419 15 H 2.431116 3.485566 4.933347 5.541698 5.467821 16 H 3.693537 4.096887 5.006818 5.276895 5.557647 11 12 13 14 15 11 H 0.000000 12 H 1.825263 0.000000 13 H 2.456112 3.713485 0.000000 14 H 3.526864 4.105830 1.754467 0.000000 15 H 5.406375 6.441010 3.768737 4.557507 0.000000 16 H 5.097703 5.993140 4.298420 5.382900 1.824402 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 -0.659790 0.916619 -0.482076 2 6 0 0.702811 0.958242 0.262586 3 6 0 1.352347 -0.402098 0.316935 4 6 0 2.537764 -0.683606 -0.181297 5 1 0 0.772332 -1.174202 0.789441 6 1 0 1.362615 1.659733 -0.235803 7 1 0 0.536027 1.325829 1.272006 8 6 0 -1.696815 0.135390 0.287132 9 6 0 -2.275676 -0.969893 -0.132806 10 1 0 -1.955222 0.539123 1.251873 11 1 0 -2.044176 -1.401920 -1.088955 12 1 0 -3.007297 -1.486138 0.459235 13 1 0 -0.515448 0.483350 -1.464764 14 1 0 -1.010252 1.936565 -0.615359 15 1 0 3.143190 0.061114 -0.665098 16 1 0 2.954380 -1.671380 -0.125418 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067647 1.9304237 1.6596709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6667399766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000021 -0.000126 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661137 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000070610 -0.000017918 0.000038501 2 6 0.000056086 -0.000036082 0.000006901 3 6 -0.000011999 -0.000017888 -0.000006593 4 6 0.000000809 -0.000001804 -0.000002168 5 1 -0.000007821 0.000005214 0.000009920 6 1 -0.000017035 0.000002291 -0.000002002 7 1 -0.000008863 0.000018190 0.000000872 8 6 -0.000002851 0.000038073 -0.000079436 9 6 0.000101877 0.000022879 0.000049001 10 1 -0.000011701 0.000000797 0.000006909 11 1 -0.000042061 -0.000022341 -0.000017032 12 1 -0.000020835 -0.000015454 -0.000012794 13 1 0.000009204 -0.000004149 -0.000000406 14 1 0.000012645 0.000008989 0.000008053 15 1 0.000007233 0.000014376 0.000000493 16 1 0.000005923 0.000004827 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101877 RMS 0.000028164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062058 RMS 0.000016228 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -5.16D-07 DEPred=-6.89D-07 R= 7.49D-01 Trust test= 7.49D-01 RLast= 9.81D-03 DXMaxT set to 1.07D+00 ITU= 0 1 1 1 1 1 -1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.00221 0.00267 0.02324 0.02381 Eigenvalues --- 0.03373 0.03576 0.04248 0.04494 0.04951 Eigenvalues --- 0.05134 0.05339 0.05840 0.09097 0.10173 Eigenvalues --- 0.12910 0.13103 0.15139 0.15779 0.15970 Eigenvalues --- 0.16008 0.16062 0.16457 0.20984 0.21683 Eigenvalues --- 0.22971 0.23365 0.27078 0.28785 0.33862 Eigenvalues --- 0.33914 0.33988 0.35338 0.36477 0.37066 Eigenvalues --- 0.37224 0.37233 0.37282 0.37398 0.37900 Eigenvalues --- 0.64405 0.73925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.84969036D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80990 0.21159 -0.02442 0.00555 -0.00261 Iteration 1 RMS(Cart)= 0.00045341 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93543 -0.00002 0.00011 -0.00023 -0.00012 2.93531 R2 2.85181 0.00006 0.00000 0.00017 0.00017 2.85198 R3 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R4 2.05353 0.00002 -0.00001 0.00005 0.00003 2.05357 R5 2.85053 0.00000 0.00001 0.00000 0.00001 2.85054 R6 2.04913 0.00000 -0.00001 0.00002 0.00001 2.04914 R7 2.05439 0.00002 -0.00003 0.00009 0.00006 2.05445 R8 2.48748 -0.00002 0.00004 -0.00004 0.00000 2.48748 R9 2.03163 -0.00001 -0.00001 -0.00001 -0.00002 2.03161 R10 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R11 2.02861 -0.00001 0.00001 -0.00002 -0.00001 2.02860 R12 2.48776 0.00002 0.00003 -0.00001 0.00003 2.48778 R13 2.03574 0.00000 0.00004 -0.00007 -0.00002 2.03571 R14 2.03043 0.00001 0.00003 -0.00003 0.00000 2.03043 R15 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 A1 1.95229 0.00003 0.00000 0.00013 0.00013 1.95242 A2 1.90562 0.00000 -0.00006 0.00012 0.00006 1.90568 A3 1.89288 0.00000 0.00000 -0.00001 0.00000 1.89288 A4 1.92493 -0.00001 0.00009 -0.00019 -0.00010 1.92483 A5 1.90369 -0.00001 -0.00002 -0.00005 -0.00007 1.90362 A6 1.88285 0.00000 -0.00002 0.00000 -0.00002 1.88283 A7 1.95070 0.00002 0.00002 0.00009 0.00011 1.95081 A8 1.90790 0.00001 -0.00003 0.00010 0.00007 1.90796 A9 1.89611 0.00000 0.00002 0.00000 0.00001 1.89612 A10 1.91554 -0.00002 -0.00005 -0.00006 -0.00010 1.91544 A11 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A12 1.87693 0.00000 0.00003 -0.00014 -0.00011 1.87682 A13 2.17366 -0.00003 0.00005 -0.00015 -0.00010 2.17356 A14 2.01661 0.00001 -0.00003 0.00008 0.00005 2.01666 A15 2.09280 0.00001 -0.00002 0.00008 0.00005 2.09285 A16 2.12877 -0.00002 0.00003 -0.00012 -0.00008 2.12868 A17 2.12537 0.00000 -0.00001 0.00003 0.00002 2.12539 A18 2.02905 0.00001 -0.00003 0.00009 0.00006 2.02911 A19 2.18242 -0.00004 0.00005 -0.00022 -0.00018 2.18224 A20 2.01229 0.00001 0.00002 -0.00002 0.00000 2.01229 A21 2.08846 0.00003 -0.00007 0.00024 0.00018 2.08864 A22 2.12553 -0.00001 0.00005 -0.00011 -0.00006 2.12546 A23 2.12649 0.00001 -0.00004 0.00013 0.00009 2.12658 A24 2.03116 0.00000 0.00000 -0.00002 -0.00002 2.03114 D1 1.18120 0.00001 0.00018 0.00036 0.00053 1.18173 D2 -2.97783 0.00000 0.00011 0.00041 0.00052 -2.97731 D3 -0.93440 0.00000 0.00015 0.00029 0.00044 -0.93396 D4 -0.95433 0.00000 0.00010 0.00043 0.00053 -0.95379 D5 1.16983 0.00000 0.00004 0.00049 0.00052 1.17036 D6 -3.06992 0.00000 0.00007 0.00037 0.00044 -3.06948 D7 -3.00176 0.00001 0.00016 0.00037 0.00052 -3.00123 D8 -0.87760 0.00000 0.00009 0.00042 0.00051 -0.87708 D9 1.16583 0.00000 0.00013 0.00030 0.00043 1.16626 D10 -2.04555 0.00000 0.00014 -0.00004 0.00010 -2.04545 D11 1.09007 0.00000 -0.00003 0.00029 0.00026 1.09033 D12 0.07890 0.00001 0.00013 0.00006 0.00020 0.07909 D13 -3.06867 0.00001 -0.00004 0.00039 0.00035 -3.06832 D14 2.14372 -0.00001 0.00015 -0.00008 0.00007 2.14379 D15 -1.00384 -0.00001 -0.00002 0.00025 0.00023 -1.00362 D16 2.10960 0.00000 -0.00005 0.00005 0.00000 2.10959 D17 -1.01558 0.00000 -0.00004 -0.00011 -0.00014 -1.01572 D18 -0.01015 -0.00001 0.00000 -0.00010 -0.00009 -0.01024 D19 -3.13532 -0.00001 0.00002 -0.00025 -0.00023 -3.13556 D20 -2.06903 0.00001 -0.00001 0.00011 0.00009 -2.06894 D21 1.08898 0.00001 0.00000 -0.00005 -0.00005 1.08893 D22 0.01132 0.00000 -0.00005 0.00004 -0.00001 0.01131 D23 -3.13177 0.00000 -0.00004 0.00000 -0.00004 -3.13181 D24 3.13583 0.00000 -0.00007 0.00020 0.00014 3.13596 D25 -0.00726 0.00000 -0.00005 0.00016 0.00011 -0.00716 D26 -0.00692 0.00004 0.00034 0.00064 0.00098 -0.00594 D27 3.13923 -0.00002 -0.00045 0.00010 -0.00035 3.13888 D28 3.14089 0.00004 0.00053 0.00030 0.00082 -3.14148 D29 0.00385 -0.00003 -0.00027 -0.00024 -0.00051 0.00334 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-8.444048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5091 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0871 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0751 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3165 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0773 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0745 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.8582 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.1841 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.4543 -DE/DX = 0.0 ! ! A4 A(8,1,13) 110.2906 -DE/DX = 0.0 ! ! A5 A(8,1,14) 109.0735 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.8793 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7668 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3144 -DE/DX = 0.0 ! ! A9 A(1,2,7) 108.6388 -DE/DX = 0.0 ! ! A10 A(3,2,6) 109.7524 -DE/DX = 0.0 ! ! A11 A(3,2,7) 109.7267 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.5401 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5418 -DE/DX = 0.0 ! ! A14 A(2,3,5) 115.543 -DE/DX = 0.0 ! ! A15 A(4,3,5) 119.9085 -DE/DX = 0.0 ! ! A16 A(3,4,15) 121.9693 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.7746 -DE/DX = 0.0 ! ! A18 A(15,4,16) 116.256 -DE/DX = 0.0 ! ! A19 A(1,8,9) 125.0434 -DE/DX = 0.0 ! ! A20 A(1,8,10) 115.2957 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.66 -DE/DX = 0.0 ! ! A22 A(8,9,11) 121.7837 -DE/DX = 0.0 ! ! A23 A(8,9,12) 121.8388 -DE/DX = 0.0 ! ! A24 A(11,9,12) 116.377 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 67.6775 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -170.6172 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -53.5371 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -54.6788 -DE/DX = 0.0 ! ! D5 D(13,1,2,6) 67.0265 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -175.8934 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -171.988 -DE/DX = 0.0 ! ! D8 D(14,1,2,6) -50.2827 -DE/DX = 0.0 ! ! D9 D(14,1,2,7) 66.7974 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -117.2014 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) 62.4565 -DE/DX = 0.0 ! ! D12 D(13,1,8,9) 4.5205 -DE/DX = 0.0 ! ! D13 D(13,1,8,10) -175.8216 -DE/DX = 0.0 ! ! D14 D(14,1,8,9) 122.8261 -DE/DX = 0.0 ! ! D15 D(14,1,8,10) -57.5159 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 120.871 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -58.1883 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -0.5815 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) -179.6408 -DE/DX = 0.0 ! ! D20 D(7,2,3,4) -118.5468 -DE/DX = 0.0 ! ! D21 D(7,2,3,5) 62.3939 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 0.6487 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) -179.4369 -DE/DX = 0.0 ! ! D24 D(5,3,4,15) 179.6696 -DE/DX = 0.0 ! ! D25 D(5,3,4,16) -0.4161 -DE/DX = 0.0 ! ! D26 D(1,8,9,11) -0.3964 -DE/DX = 0.0 ! ! D27 D(1,8,9,12) 179.8644 -DE/DX = 0.0 ! ! D28 D(10,8,9,11) -180.0405 -DE/DX = 0.0 ! ! D29 D(10,8,9,12) 0.2203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802591 0.994949 -0.575640 2 6 0 -0.746730 1.091531 -0.518982 3 6 0 -1.405215 -0.009621 -1.312230 4 6 0 -2.237635 -0.896613 -0.809223 5 1 0 -1.142171 -0.051621 -2.353800 6 1 0 -1.071531 1.043298 0.514459 7 1 0 -1.049194 2.058683 -0.912679 8 6 0 1.333267 1.282618 -1.958771 9 6 0 1.993013 0.425099 -2.708753 10 1 0 1.134148 2.273618 -2.331288 11 1 0 2.210805 -0.571422 -2.371153 12 1 0 2.346106 0.684482 -3.688722 13 1 0 1.109810 0.007075 -0.253221 14 1 0 1.218022 1.717637 0.121509 15 1 0 -2.519146 -0.888720 0.228033 16 1 0 -2.674591 -1.668409 -1.414028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 C 2.534981 1.508436 0.000000 4 C 3.588251 2.501950 1.316319 0.000000 5 H 2.835359 2.197664 1.075092 2.073589 0.000000 6 H 2.168638 1.084353 2.134660 2.622058 3.070952 7 H 2.161998 1.087137 2.136416 3.186985 2.557119 8 C 1.509113 2.536907 3.096317 4.338415 2.839724 9 C 2.508387 3.570074 3.699623 4.822190 3.191024 10 H 2.197095 2.866965 3.563709 4.871957 3.254055 11 H 2.767752 3.865614 3.809533 4.725886 3.393073 12 H 3.488567 4.447311 4.494652 5.639331 3.806828 13 H 1.083620 2.166429 2.728943 3.511578 3.080145 14 H 1.086682 2.159279 3.452592 4.431944 3.850706 15 H 3.902312 2.760595 2.094295 1.074808 3.043462 16 H 4.459503 3.483536 2.091234 1.073493 2.417744 6 7 8 9 10 6 H 0.000000 7 H 1.751636 0.000000 8 C 3.457918 2.715273 0.000000 9 C 4.490289 3.892237 1.316464 0.000000 10 H 3.804863 2.612591 1.077265 2.072958 0.000000 11 H 4.659164 4.435335 2.092270 1.074458 3.042209 12 H 5.429154 4.595966 2.091970 1.073449 2.415952 13 H 2.534037 3.050456 2.141458 2.642807 3.075089 14 H 2.418925 2.515179 2.128400 3.206501 2.516419 15 H 2.431116 3.485566 4.933347 5.541698 5.467821 16 H 3.693537 4.096887 5.006818 5.276895 5.557647 11 12 13 14 15 11 H 0.000000 12 H 1.825263 0.000000 13 H 2.456112 3.713485 0.000000 14 H 3.526864 4.105830 1.754467 0.000000 15 H 5.406375 6.441010 3.768737 4.557507 0.000000 16 H 5.097703 5.993140 4.298420 5.382900 1.824402 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 -0.659790 0.916619 -0.482076 2 6 0 0.702811 0.958242 0.262586 3 6 0 1.352347 -0.402098 0.316935 4 6 0 2.537764 -0.683606 -0.181297 5 1 0 0.772332 -1.174202 0.789441 6 1 0 1.362615 1.659733 -0.235803 7 1 0 0.536027 1.325829 1.272006 8 6 0 -1.696815 0.135390 0.287132 9 6 0 -2.275676 -0.969893 -0.132806 10 1 0 -1.955222 0.539123 1.251873 11 1 0 -2.044176 -1.401920 -1.088955 12 1 0 -3.007297 -1.486138 0.459235 13 1 0 -0.515448 0.483350 -1.464764 14 1 0 -1.010252 1.936565 -0.615359 15 1 0 3.143190 0.061114 -0.665098 16 1 0 2.954380 -1.671380 -0.125418 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067647 1.9304237 1.6596709 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97707 -0.86556 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60050 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52245 -0.50760 -0.47400 Alpha occ. eigenvalues -- -0.46480 -0.36989 -0.35244 Alpha virt. eigenvalues -- 0.18422 0.19630 0.29150 0.30102 0.30627 Alpha virt. eigenvalues -- 0.30958 0.33290 0.35809 0.36383 0.37590 Alpha virt. eigenvalues -- 0.38118 0.38942 0.43546 0.50525 0.52543 Alpha virt. eigenvalues -- 0.59832 0.60602 0.86676 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96973 1.01302 1.02699 1.04081 Alpha virt. eigenvalues -- 1.08677 1.10363 1.11576 1.11998 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19479 1.29577 1.31552 1.34793 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40009 1.40322 1.43621 Alpha virt. eigenvalues -- 1.44690 1.53736 1.59663 1.63889 1.66033 Alpha virt. eigenvalues -- 1.73923 1.77064 2.01320 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455979 0.248924 -0.090472 0.000540 -0.001733 -0.037509 2 C 0.248924 5.462607 0.265632 -0.080329 -0.039540 0.393963 3 C -0.090472 0.265632 5.290706 0.544591 0.394981 -0.050594 4 C 0.000540 -0.080329 0.544591 5.195704 -0.038973 0.001972 5 H -0.001733 -0.039540 0.394981 -0.038973 0.441871 0.002172 6 H -0.037509 0.393963 -0.050594 0.001972 0.002172 0.491646 7 H -0.048716 0.383743 -0.048377 0.000662 -0.000046 -0.023274 8 C 0.270101 -0.091509 -0.000178 0.000198 0.004266 0.003526 9 C -0.078877 0.000613 0.000107 0.000054 0.001678 -0.000048 10 H -0.040644 0.000034 0.000155 0.000000 0.000078 -0.000037 11 H -0.001782 0.000001 0.000066 0.000004 0.000050 0.000000 12 H 0.002579 -0.000071 0.000002 0.000000 0.000035 0.000001 13 H 0.388729 -0.041341 -0.000312 0.000862 0.000339 -0.000744 14 H 0.386858 -0.044833 0.004085 -0.000026 0.000021 -0.002191 15 H 0.000012 -0.001838 -0.054802 0.399787 0.002189 0.002394 16 H -0.000070 0.002670 -0.051778 0.396779 -0.001942 0.000058 7 8 9 10 11 12 1 C -0.048716 0.270101 -0.078877 -0.040644 -0.001782 0.002579 2 C 0.383743 -0.091509 0.000613 0.000034 0.000001 -0.000071 3 C -0.048377 -0.000178 0.000107 0.000155 0.000066 0.000002 4 C 0.000662 0.000198 0.000054 0.000000 0.000004 0.000000 5 H -0.000046 0.004266 0.001678 0.000078 0.000050 0.000035 6 H -0.023274 0.003526 -0.000048 -0.000037 0.000000 0.000001 7 H 0.514235 -0.001452 0.000180 0.001980 0.000006 0.000000 8 C -0.001452 5.288943 0.541987 0.397766 -0.054376 -0.051590 9 C 0.000180 0.541987 5.195648 -0.041078 0.399403 0.396006 10 H 0.001980 0.397766 -0.041078 0.460440 0.002300 -0.002098 11 H 0.000006 -0.054376 0.399403 0.002300 0.464953 -0.021367 12 H 0.000000 -0.051590 0.396006 -0.002098 -0.021367 0.466343 13 H 0.003157 -0.048854 0.001848 0.002210 0.002247 0.000054 14 H -0.000457 -0.048694 0.001059 -0.000654 0.000055 -0.000063 15 H 0.000083 -0.000001 0.000000 0.000000 0.000000 0.000000 16 H -0.000066 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.388729 0.386858 0.000012 -0.000070 2 C -0.041341 -0.044833 -0.001838 0.002670 3 C -0.000312 0.004085 -0.054802 -0.051778 4 C 0.000862 -0.000026 0.399787 0.396779 5 H 0.000339 0.000021 0.002189 -0.001942 6 H -0.000744 -0.002191 0.002394 0.000058 7 H 0.003157 -0.000457 0.000083 -0.000066 8 C -0.048854 -0.048694 -0.000001 0.000001 9 C 0.001848 0.001059 0.000000 0.000000 10 H 0.002210 -0.000654 0.000000 0.000000 11 H 0.002247 0.000055 0.000000 0.000000 12 H 0.000054 -0.000063 0.000000 0.000000 13 H 0.489406 -0.021914 0.000046 -0.000011 14 H -0.021914 0.503796 -0.000001 0.000001 15 H 0.000046 -0.000001 0.472549 -0.021979 16 H -0.000011 0.000001 -0.021979 0.467863 Mulliken charges: 1 1 C -0.453920 2 C -0.458724 3 C -0.203813 4 C -0.421826 5 H 0.234555 6 H 0.218666 7 H 0.218342 8 C -0.210132 9 C -0.418580 10 H 0.219550 11 H 0.208442 12 H 0.210169 13 H 0.224278 14 H 0.222959 15 H 0.201562 16 H 0.208472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006682 2 C -0.021716 3 C 0.030742 4 C -0.011792 8 C 0.009418 9 C 0.000030 Electronic spatial extent (au): = 772.0001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1595 Y= 0.2975 Z= 0.0513 Tot= 0.3414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0468 YY= -37.4388 ZZ= -39.2184 XY= 0.8907 XZ= -2.0994 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1455 YY= 1.4626 ZZ= -0.3171 XY= 0.8907 XZ= -2.0994 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7470 YYY= -0.4689 ZZZ= 0.0836 XYY= 0.1318 XXY= -4.9260 XXZ= -1.0578 XZZ= -4.0119 YZZ= 0.8155 YYZ= -0.1333 XYZ= -1.8081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7185 YYYY= -212.9317 ZZZZ= -89.9903 XXXY= 11.2357 XXXZ= -30.2661 YYYX= -2.8122 YYYZ= -1.4234 ZZZX= -2.5729 ZZZY= 2.9721 XXYY= -148.5262 XXZZ= -145.8539 YYZZ= -50.9665 XXYZ= -1.2950 YYXZ= 0.0202 ZZXY= 3.3598 N-N= 2.176667399766D+02 E-N=-9.735503659130D+02 KE= 2.312811830650D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||gauche1||0,1|C,0.8025912719,0.99 49487119,-0.5756402947|C,-0.746730304,1.0915305477,-0.5189815482|C,-1. 4052146437,-0.0096205367,-1.3122299172|C,-2.2376350079,-0.8966133093,- 0.8092232606|H,-1.1421710382,-0.0516211926,-2.3537997797|H,-1.07153130 45,1.0432979245,0.5144588802|H,-1.0491942009,2.0586832669,-0.912678595 3|C,1.3332668596,1.2826175534,-1.9587712749|C,1.9930129395,0.425098712 8,-2.7087534337|H,1.1341476374,2.2736181643,-2.3312882767|H,2.21080542 64,-0.5714217353,-2.3711532123|H,2.3461056194,0.6844818577,-3.68872165 15|H,1.1098102626,0.0070750682,-0.2532210739|H,1.2180217987,1.71763671 75,0.1215088718|H,-2.5191462797,-0.8887204261,0.2280333383|H,-2.674591 4865,-1.6684087447,-1.4140277417||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6926611|RMSD=6.729e-009|RMSF=2.816e-005|Dipole=0.0512748,0.1131 612,0.0510478|Quadrupole=-2.0482627,0.7934812,1.2547815,0.1077875,-0.8 05994,0.1006996|PG=C01 [X(C6H10)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:20:24 2013.