Entering Link 1 = C:\G09W\l1.exe PID= 5848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.96491 -0.56203 -0.69382 C 1.43226 -0.67817 -0.59831 H 3.58485 -1.06066 0.02167 C 1.06239 -1.92268 0.22993 H 1.03718 0.19602 -0.12437 H 1.01946 -0.76834 -1.58134 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 0.74348 -3.03675 -1.57685 C 3.52845 0.17171 -1.68409 H 4.59333 0.2524 -1.75045 H 2.9085 0.67034 -2.39958 C 1.47188 -4.4407 -0.18765 H 1.96008 -4.58863 0.75292 H 1.17334 -5.28447 -0.77401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 109.3285 estimate D2E/DX2 ! ! A17 A(4,7,14) 126.3556 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -20.71 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 99.29 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -140.71 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 159.29 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -80.71 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 39.29 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) -77.42 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 42.58 estimate D2E/DX2 ! ! D13 D(1,2,4,9) 162.58 estimate D2E/DX2 ! ! D14 D(5,2,4,7) 162.58 estimate D2E/DX2 ! ! D15 D(5,2,4,8) -77.42 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 42.58 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 42.58 estimate D2E/DX2 ! ! D18 D(6,2,4,8) 162.58 estimate D2E/DX2 ! ! D19 D(6,2,4,9) -77.42 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -48.8673 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 154.7693 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -168.8673 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 34.7693 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 71.1327 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -85.2307 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -25.9041 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 154.0959 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 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 2.964906 -0.562028 -0.693824 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 3.584849 -1.060660 0.021674 4 6 0 1.062387 -1.922679 0.229928 5 1 0 1.037180 0.196016 -0.124372 6 1 0 1.019455 -0.768344 -1.581343 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 0.743480 -3.036748 -1.576849 11 6 0 3.528446 0.171710 -1.684085 12 1 0 4.593333 0.252404 -1.750449 13 1 0 2.908502 0.670341 -2.399584 14 6 0 1.471882 -4.440703 -0.187651 15 1 0 1.960083 -4.588630 0.752922 16 1 0 1.173335 -5.284474 -0.774012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.673811 0.000000 5 H 2.148263 1.070000 2.844500 2.148263 0.000000 6 H 2.148263 1.070000 3.039137 2.148263 1.747303 7 C 3.144147 2.514809 3.237552 1.540000 3.424755 8 H 2.603238 2.148263 2.349504 1.070000 2.582553 9 H 3.424755 2.148263 3.664355 1.070000 2.369424 10 H 3.440741 2.644783 3.812293 2.146460 3.556221 11 C 1.355200 2.509019 2.105120 3.759170 2.939337 12 H 2.105120 3.490808 2.425200 4.595700 3.910694 13 H 2.105120 2.691159 3.052261 4.128708 2.983860 14 C 4.186818 3.785089 3.991633 2.585053 4.657481 15 H 4.395027 4.170869 3.952362 2.861237 4.951185 16 H 5.051499 4.616925 4.928400 3.510252 5.520538 6 7 8 9 10 6 H 0.000000 7 C 2.603238 0.000000 8 H 3.009139 2.148263 0.000000 9 H 2.582553 2.148263 1.747303 0.000000 10 H 2.285134 1.070000 3.016983 2.538618 0.000000 11 C 2.681285 4.199805 3.955315 4.605599 4.249910 12 H 3.720635 4.935140 4.624859 5.513355 5.066559 13 H 2.511540 4.558743 4.543243 4.822121 4.371123 14 C 3.953895 1.355200 2.773104 3.052197 2.105120 15 H 4.574730 2.105120 2.634923 3.350557 3.052261 16 H 4.590304 2.105120 3.821673 3.854482 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.267174 5.849020 5.751460 0.000000 15 H 5.573114 6.052808 6.204399 1.070000 0.000000 16 H 6.012048 6.580792 6.411950 1.070000 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 -1.506437 -0.263136 -0.426356 2 6 0 -0.741589 0.915991 0.203142 3 1 0 -1.150536 -0.709620 -1.331280 4 6 0 0.707193 0.925378 -0.318914 5 1 0 -1.222018 1.834721 -0.061476 6 1 0 -0.736361 0.810001 1.267867 7 6 0 1.522587 -0.158679 0.410162 8 1 0 0.708781 0.726205 -1.370212 9 1 0 1.145687 1.884282 -0.136909 10 1 0 1.361852 -0.073537 1.464588 11 6 0 -2.630266 -0.735276 0.165808 12 1 0 -3.161687 -1.554538 -0.271571 13 1 0 -2.986166 -0.288792 1.070732 14 6 0 2.631952 -0.780435 -0.058131 15 1 0 2.792686 -0.865578 -1.112558 16 1 0 3.347117 -1.186200 0.626554 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7430519 1.7090084 1.5418853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4485440473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.670841840 A.U. after 12 cycles Convg = 0.3725D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17713 -11.17562 -11.16755 -11.16501 -11.16347 Alpha occ. eigenvalues -- -11.15727 -1.09426 -1.03764 -0.97371 -0.85864 Alpha occ. eigenvalues -- -0.76410 -0.76120 -0.64112 -0.62089 -0.61457 Alpha occ. eigenvalues -- -0.60434 -0.54687 -0.53210 -0.49180 -0.47900 Alpha occ. eigenvalues -- -0.46851 -0.35082 -0.34967 Alpha virt. eigenvalues -- 0.15799 0.19480 0.28366 0.28789 0.30397 Alpha virt. eigenvalues -- 0.31747 0.33162 0.36310 0.37167 0.38264 Alpha virt. eigenvalues -- 0.38480 0.39140 0.44381 0.50160 0.50705 Alpha virt. eigenvalues -- 0.55718 0.59176 0.88184 0.88610 0.93557 Alpha virt. eigenvalues -- 0.96847 0.97723 1.00323 1.01696 1.03866 Alpha virt. eigenvalues -- 1.06306 1.08384 1.09912 1.10426 1.15951 Alpha virt. eigenvalues -- 1.20010 1.23112 1.28863 1.31973 1.35905 Alpha virt. eigenvalues -- 1.36852 1.37472 1.37712 1.41056 1.42198 Alpha virt. eigenvalues -- 1.44399 1.49038 1.58711 1.63433 1.71866 Alpha virt. eigenvalues -- 1.73319 1.75488 2.01663 2.05213 2.25672 Alpha virt. eigenvalues -- 2.55742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283718 0.266777 0.398681 -0.086878 -0.044874 -0.046037 2 C 0.266777 5.472763 -0.033057 0.237298 0.387186 0.390545 3 H 0.398681 -0.033057 0.442894 -0.003363 0.001345 0.001677 4 C -0.086878 0.237298 -0.003363 5.480756 -0.041705 -0.042321 5 H -0.044874 0.387186 0.001345 -0.041705 0.489838 -0.022823 6 H -0.046037 0.390545 0.001677 -0.042321 -0.022823 0.490510 7 C 0.004991 -0.096140 0.000949 0.265726 0.003929 -0.004033 8 H -0.003649 -0.041662 0.002653 0.385056 -0.000435 0.003218 9 H 0.003870 -0.046986 0.000054 0.394791 -0.001954 -0.000076 10 H 0.000179 -0.001263 0.000033 -0.055967 -0.000060 0.004286 11 C 0.540409 -0.086400 -0.038452 0.003087 -0.001700 -0.000464 12 H -0.050446 0.002596 -0.001335 -0.000073 -0.000051 0.000034 13 H -0.054503 -0.001365 0.001964 0.000010 0.000409 0.001337 14 C -0.000120 0.002725 0.000029 -0.066286 -0.000046 0.000099 15 H 0.000002 -0.000010 0.000009 -0.001738 0.000000 0.000005 16 H 0.000001 -0.000067 0.000001 0.002482 0.000000 -0.000003 7 8 9 10 11 12 1 C 0.004991 -0.003649 0.003870 0.000179 0.540409 -0.050446 2 C -0.096140 -0.041662 -0.046986 -0.001263 -0.086400 0.002596 3 H 0.000949 0.002653 0.000054 0.000033 -0.038452 -0.001335 4 C 0.265726 0.385056 0.394791 -0.055967 0.003087 -0.000073 5 H 0.003929 -0.000435 -0.001954 -0.000060 -0.001700 -0.000051 6 H -0.004033 0.003218 -0.000076 0.004286 -0.000464 0.000034 7 C 5.265099 -0.048433 -0.043038 0.393172 -0.000077 0.000000 8 H -0.048433 0.501362 -0.021706 0.002869 0.000113 -0.000002 9 H -0.043038 -0.021706 0.482058 0.000733 -0.000060 0.000000 10 H 0.393172 0.002869 0.000733 0.483017 -0.000008 0.000000 11 C -0.000077 0.000113 -0.000060 -0.000008 5.215680 0.394073 12 H 0.000000 -0.000002 0.000000 0.000000 0.394073 0.464281 13 H -0.000001 0.000004 0.000000 0.000002 0.400346 -0.019015 14 C 0.551280 0.001660 -0.002958 -0.040537 -0.000003 0.000000 15 H -0.054933 0.001899 0.000069 0.002389 0.000000 0.000000 16 H -0.050182 -0.000004 -0.000058 -0.002169 0.000000 0.000000 13 14 15 16 1 C -0.054503 -0.000120 0.000002 0.000001 2 C -0.001365 0.002725 -0.000010 -0.000067 3 H 0.001964 0.000029 0.000009 0.000001 4 C 0.000010 -0.066286 -0.001738 0.002482 5 H 0.000409 -0.000046 0.000000 0.000000 6 H 0.001337 0.000099 0.000005 -0.000003 7 C -0.000001 0.551280 -0.054933 -0.050182 8 H 0.000004 0.001660 0.001899 -0.000004 9 H 0.000000 -0.002958 0.000069 -0.000058 10 H 0.000002 -0.040537 0.002389 -0.002169 11 C 0.400346 -0.000003 0.000000 0.000000 12 H -0.019015 0.000000 0.000000 0.000000 13 H 0.465039 0.000000 0.000000 0.000000 14 C 0.000000 5.201556 0.395644 0.392891 15 H 0.000000 0.395644 0.467930 -0.019480 16 H 0.000000 0.392891 -0.019480 0.460344 Mulliken atomic charges: 1 1 C -0.212119 2 C -0.452939 3 H 0.225920 4 C -0.470873 5 H 0.230939 6 H 0.224047 7 C -0.188308 8 H 0.217056 9 H 0.235261 10 H 0.213327 11 C -0.426544 12 H 0.209937 13 H 0.205774 14 C -0.435935 15 H 0.208213 16 H 0.216244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013801 2 C 0.002047 4 C -0.018556 7 C 0.025019 11 C -0.010833 14 C -0.011478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 822.7799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2195 Y= 0.5923 Z= 0.0021 Tot= 0.6316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5215 YY= -39.7644 ZZ= -37.1307 XY= -0.0754 XZ= -0.8837 YZ= 1.2305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7160 YY= -0.9588 ZZ= 1.6749 XY= -0.0754 XZ= -0.8837 YZ= 1.2305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5178 YYY= 5.4532 ZZZ= 0.2502 XYY= -1.7770 XXY= -8.8077 XXZ= 4.0461 XZZ= 1.9327 YZZ= -0.9232 YYZ= -1.6567 XYZ= -2.2249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -852.0991 YYYY= -189.5198 ZZZZ= -91.6007 XXXY= -5.8818 XXXZ= -10.4535 YYYX= 5.9986 YYYZ= 2.2605 ZZZX= -3.8054 ZZZY= 3.3096 XXYY= -167.1448 XXZZ= -152.4626 YYZZ= -48.8650 XXYZ= 2.8471 YYXZ= 4.1269 ZZXY= -2.2386 N-N= 2.144485440473D+02 E-N=-9.669766359580D+02 KE= 2.311284267705D+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 0.002708736 0.035355645 -0.050445745 2 6 0.025022949 -0.011684281 0.018470970 3 1 -0.001915824 -0.002039753 0.003678748 4 6 0.025929816 -0.008813389 -0.021614919 5 1 -0.003741989 0.010084978 0.003370385 6 1 -0.004440016 0.002769379 -0.008293551 7 6 -0.030772284 -0.032980655 0.031787859 8 1 0.002059409 0.001122185 0.012055666 9 1 -0.010443797 -0.005035052 0.002267980 10 1 0.002382254 -0.006711976 -0.009560136 11 6 -0.014894949 -0.031350231 0.042345665 12 1 0.001525426 0.003746112 -0.004121824 13 1 0.002609227 0.002210739 -0.004209051 14 6 -0.001338246 0.052479202 -0.018162752 15 1 -0.005184362 -0.005238651 0.005076466 16 1 0.010493650 -0.003914254 -0.002645761 ------------------------------------------------------------------- Cartesian Forces: Max 0.052479202 RMS 0.018373642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044659795 RMS 0.009622155 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 --- 0.00237 0.00237 0.00237 0.01215 0.01596 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22237 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.62250459D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06184910 RMS(Int)= 0.01269341 Iteration 2 RMS(Cart)= 0.01638317 RMS(Int)= 0.00211656 Iteration 3 RMS(Cart)= 0.00040921 RMS(Int)= 0.00207789 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00207789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00853 0.00000 -0.02740 -0.02740 2.88278 R2 2.02201 0.00230 0.00000 0.00577 0.00577 2.02778 R3 2.56096 -0.04308 0.00000 -0.07617 -0.07617 2.48478 R4 2.91018 0.00857 0.00000 0.02752 0.02752 2.93770 R5 2.02201 0.01111 0.00000 0.02789 0.02789 2.04989 R6 2.02201 0.00910 0.00000 0.02283 0.02283 2.04484 R7 2.91018 -0.00932 0.00000 -0.02991 -0.02991 2.88026 R8 2.02201 0.01078 0.00000 0.02706 0.02706 2.04907 R9 2.02201 0.01025 0.00000 0.02573 0.02573 2.04773 R10 2.02201 0.00639 0.00000 0.01603 0.01603 2.03804 R11 2.56096 -0.04466 0.00000 -0.07897 -0.07897 2.48199 R12 2.02201 0.00206 0.00000 0.00516 0.00516 2.02717 R13 2.02201 0.00233 0.00000 0.00585 0.00585 2.02786 R14 2.02201 0.00282 0.00000 0.00708 0.00708 2.02909 R15 2.02201 0.00161 0.00000 0.00404 0.00404 2.02604 A1 2.09440 -0.01171 0.00000 -0.05280 -0.05280 2.04159 A2 2.09440 0.01538 0.00000 0.06248 0.06248 2.15687 A3 2.09440 -0.00368 0.00000 -0.00968 -0.00969 2.08471 A4 1.91063 0.01100 0.00000 0.05097 0.05072 1.96135 A5 1.91063 -0.00302 0.00000 -0.00661 -0.00732 1.90332 A6 1.91063 -0.00452 0.00000 -0.02375 -0.02396 1.88667 A7 1.91063 -0.00161 0.00000 0.00384 0.00355 1.91418 A8 1.91063 -0.00173 0.00000 -0.00310 -0.00285 1.90779 A9 1.91063 -0.00012 0.00000 -0.02136 -0.02160 1.88903 A10 1.91063 0.01094 0.00000 0.05075 0.05043 1.96106 A11 1.91063 -0.00315 0.00000 -0.00277 -0.00337 1.90726 A12 1.91063 0.00100 0.00000 0.01382 0.01446 1.92510 A13 1.91063 -0.00102 0.00000 0.00825 0.00750 1.91814 A14 1.91063 -0.00751 0.00000 -0.04785 -0.04819 1.86245 A15 1.91063 -0.00027 0.00000 -0.02220 -0.02243 1.88820 A16 1.90814 0.01352 0.00000 0.09420 0.08666 1.99481 A17 2.20532 -0.00277 0.00000 0.00464 -0.00344 2.20188 A18 2.09440 -0.00722 0.00000 -0.01327 -0.02220 2.07219 A19 2.09440 0.00397 0.00000 0.02132 0.02132 2.11571 A20 2.09440 0.00291 0.00000 0.01561 0.01561 2.11001 A21 2.09440 -0.00688 0.00000 -0.03693 -0.03693 2.05746 A22 2.09440 0.00358 0.00000 0.01925 0.01877 2.11316 A23 2.09440 0.00265 0.00000 0.01425 0.01377 2.10817 A24 2.09440 -0.00624 0.00000 -0.03349 -0.03397 2.06043 D1 -0.36146 -0.00099 0.00000 -0.02731 -0.02744 -0.38890 D2 1.73294 0.00193 0.00000 0.00456 0.00447 1.73740 D3 -2.45585 -0.00283 0.00000 -0.04019 -0.03988 -2.49574 D4 2.78013 -0.00075 0.00000 -0.02123 -0.02141 2.75872 D5 -1.40866 0.00216 0.00000 0.01064 0.01049 -1.39816 D6 0.68574 -0.00260 0.00000 -0.03410 -0.03386 0.65188 D7 3.14159 -0.00063 0.00000 -0.01263 -0.01267 3.12892 D8 0.00000 -0.00077 0.00000 -0.01527 -0.01531 -0.01531 D9 0.00000 -0.00039 0.00000 -0.00655 -0.00651 -0.00651 D10 3.14159 -0.00053 0.00000 -0.00919 -0.00914 3.13245 D11 -1.35123 -0.00012 0.00000 0.02552 0.02568 -1.32555 D12 0.74316 0.00341 0.00000 0.06500 0.06520 0.80836 D13 2.83756 0.00177 0.00000 0.04458 0.04444 2.88200 D14 2.83756 -0.00217 0.00000 0.00004 -0.00003 2.83753 D15 -1.35123 0.00135 0.00000 0.03953 0.03949 -1.31175 D16 0.74316 -0.00029 0.00000 0.01910 0.01873 0.76189 D17 0.74316 0.00002 0.00000 0.02575 0.02593 0.76909 D18 2.83756 0.00354 0.00000 0.06523 0.06544 2.90300 D19 -1.35123 0.00190 0.00000 0.04481 0.04468 -1.30655 D20 -0.85290 0.00316 0.00000 0.09820 0.10147 -0.75143 D21 2.70123 -0.00491 0.00000 -0.12437 -0.12651 2.57473 D22 -2.94729 0.00093 0.00000 0.06546 0.06812 -2.87917 D23 0.60684 -0.00713 0.00000 -0.15711 -0.15985 0.44699 D24 1.24150 0.00648 0.00000 0.11691 0.11908 1.36058 D25 -1.48756 -0.00158 0.00000 -0.10567 -0.10889 -1.59645 D26 -0.45211 0.01274 0.00000 0.24839 0.24512 -0.20699 D27 2.68948 0.01584 0.00000 0.30692 0.30363 2.99311 D28 3.14159 -0.00054 0.00000 -0.01837 -0.01507 3.12652 D29 0.00000 0.00257 0.00000 0.04016 0.04344 0.04344 Item Value Threshold Converged? Maximum Force 0.044660 0.000450 NO RMS Force 0.009622 0.000300 NO Maximum Displacement 0.367459 0.001800 NO RMS Displacement 0.073101 0.001200 NO Predicted change in Energy=-1.718311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962399 -0.551088 -0.744627 2 6 0 1.451628 -0.668196 -0.568517 3 1 0 3.576810 -1.081405 -0.042695 4 6 0 1.045462 -1.939862 0.228079 5 1 0 1.085175 0.215563 -0.057263 6 1 0 1.000278 -0.702338 -1.551380 7 6 0 1.142204 -3.206858 -0.613619 8 1 0 1.677104 -2.030044 1.104802 9 1 0 0.016452 -1.863467 0.559018 10 1 0 0.755164 -3.104885 -1.615082 11 6 0 3.531049 0.160297 -1.693049 12 1 0 4.598661 0.225457 -1.774966 13 1 0 2.939075 0.693019 -2.412295 14 6 0 1.455742 -4.405224 -0.176973 15 1 0 1.856946 -4.548569 0.808632 16 1 0 1.367786 -5.262250 -0.815132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525503 0.000000 3 H 1.073055 2.227921 0.000000 4 C 2.559199 1.554564 2.686632 0.000000 5 H 2.141074 1.084757 2.809019 2.174593 0.000000 6 H 2.126886 1.082082 3.009708 2.167944 1.755601 7 C 3.222326 2.557847 3.281891 1.524170 3.467816 8 H 2.694380 2.169209 2.413617 1.084319 2.596830 9 H 3.478568 2.181682 3.694567 1.083614 2.417506 10 H 3.485894 2.741863 3.811635 2.199726 3.682538 11 C 1.314890 2.504988 2.065815 3.778829 2.942984 12 H 2.083740 3.486825 2.398506 4.618010 3.910906 13 H 2.080736 2.732202 3.028249 4.182034 3.034978 14 C 4.176914 3.757486 3.945217 2.531879 4.637168 15 H 4.428825 4.137405 3.962817 2.793010 4.903301 16 H 4.974214 4.601432 4.791232 3.497205 5.537208 6 7 8 9 10 6 H 0.000000 7 C 2.678089 0.000000 8 H 3.045685 2.150344 0.000000 9 H 2.601906 2.108814 1.755959 0.000000 10 H 2.415859 1.078483 3.066435 2.610274 0.000000 11 C 2.677501 4.267257 4.007827 4.638946 4.286378 12 H 3.722788 5.007654 4.681435 5.550470 5.088144 13 H 2.539120 4.655429 4.623593 4.889382 4.452987 14 C 3.975903 1.313410 2.708031 3.012270 2.061516 15 H 4.593151 2.081789 2.542249 3.264889 3.028620 16 H 4.633564 2.077530 3.772132 3.907188 2.381060 11 12 13 14 15 11 C 0.000000 12 H 1.072730 0.000000 13 H 1.073098 1.838213 0.000000 14 C 5.239215 5.820199 5.760991 0.000000 15 H 5.588779 6.081390 6.246569 1.073746 0.000000 16 H 5.903767 6.440089 6.362790 1.072136 1.839899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534320 -0.256004 -0.395826 2 6 0 -0.744259 0.913065 0.184038 3 1 0 -1.155466 -0.700723 -1.295904 4 6 0 0.736622 0.919104 -0.288853 5 1 0 -1.223643 1.842314 -0.104728 6 1 0 -0.774987 0.837281 1.263025 7 6 0 1.578435 -0.130137 0.427763 8 1 0 0.771185 0.751691 -1.359612 9 1 0 1.193467 1.879648 -0.081807 10 1 0 1.397455 -0.195103 1.488966 11 6 0 -2.637286 -0.726982 0.143231 12 1 0 -3.169400 -1.544388 -0.303369 13 1 0 -3.032227 -0.305333 1.047539 14 6 0 2.596830 -0.785749 -0.080265 15 1 0 2.803600 -0.758680 -1.133566 16 1 0 3.213881 -1.406495 0.538927 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8069775 1.7023255 1.5331090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8995284832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686161994 A.U. after 11 cycles Convg = 0.9295D-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 -0.005002389 -0.000646327 -0.001271910 2 6 0.005708903 -0.005960597 0.003534410 3 1 -0.000298629 -0.000891957 0.002724012 4 6 0.009511944 -0.003508145 -0.008138393 5 1 -0.000684543 -0.000349943 0.000981443 6 1 -0.003929218 0.002016868 -0.000236748 7 6 -0.014990116 0.005873119 -0.000031015 8 1 -0.001909288 -0.000002714 0.001932322 9 1 -0.001184817 0.003591775 0.000499017 10 1 0.002080499 0.000870475 -0.000151693 11 6 0.000074641 -0.002095808 0.001657334 12 1 -0.000109585 0.001722360 -0.001780314 13 1 0.001947786 0.001509450 -0.002488149 14 6 0.009314654 0.003521872 -0.000101729 15 1 -0.002859911 -0.003712444 0.001462777 16 1 0.002330069 -0.001937982 0.001408636 ------------------------------------------------------------------- Cartesian Forces: Max 0.014990116 RMS 0.003959047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006039299 RMS 0.002241011 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= -1.53D-02 DEPred=-1.72D-02 R= 8.92D-01 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 5.0454D-01 1.6506D+00 Trust test= 8.92D-01 RLast= 5.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01242 0.01480 Eigenvalues --- 0.02640 0.02681 0.02681 0.02972 0.04000 Eigenvalues --- 0.04079 0.05240 0.05286 0.09188 0.09386 Eigenvalues --- 0.12724 0.12929 0.14984 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16201 0.21033 0.21993 Eigenvalues --- 0.22017 0.22682 0.27932 0.28519 0.29095 Eigenvalues --- 0.36684 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37371 Eigenvalues --- 0.53887 0.56129 RFO step: Lambda=-4.97092961D-03 EMin= 2.36038953D-03 Quartic linear search produced a step of 0.17188. Iteration 1 RMS(Cart)= 0.12295583 RMS(Int)= 0.00533297 Iteration 2 RMS(Cart)= 0.00724589 RMS(Int)= 0.00149294 Iteration 3 RMS(Cart)= 0.00003160 RMS(Int)= 0.00149267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88278 -0.00325 -0.00471 -0.00833 -0.01303 2.86975 R2 2.02778 0.00205 0.00099 0.00527 0.00627 2.03405 R3 2.48478 0.00333 -0.01309 0.01884 0.00575 2.49053 R4 2.93770 -0.00604 0.00473 -0.02816 -0.02343 2.91427 R5 2.04989 0.00041 0.00479 -0.00320 0.00159 2.05149 R6 2.04484 0.00179 0.00392 0.00177 0.00570 2.05053 R7 2.88026 -0.00553 -0.00514 -0.01684 -0.02198 2.85828 R8 2.04907 0.00045 0.00465 -0.00294 0.00171 2.05077 R9 2.04773 0.00153 0.00442 0.00053 0.00495 2.05268 R10 2.03804 -0.00052 0.00276 -0.00413 -0.00137 2.03666 R11 2.48199 0.00496 -0.01357 0.02270 0.00913 2.49111 R12 2.02717 0.00013 0.00089 -0.00042 0.00046 2.02763 R13 2.02786 0.00134 0.00101 0.00312 0.00413 2.03199 R14 2.02909 0.00077 0.00122 0.00120 0.00241 2.03150 R15 2.02604 0.00052 0.00069 0.00093 0.00162 2.02766 A1 2.04159 -0.00340 -0.00908 -0.01172 -0.02081 2.02078 A2 2.15687 0.00314 0.01074 0.00552 0.01625 2.17312 A3 2.08471 0.00026 -0.00167 0.00616 0.00448 2.08918 A4 1.96135 -0.00180 0.00872 -0.01471 -0.00603 1.95532 A5 1.90332 0.00136 -0.00126 0.01068 0.00924 1.91255 A6 1.88667 0.00186 -0.00412 0.02716 0.02297 1.90965 A7 1.91418 -0.00037 0.00061 -0.01235 -0.01180 1.90238 A8 1.90779 0.00002 -0.00049 0.00019 -0.00030 1.90748 A9 1.88903 -0.00103 -0.00371 -0.01043 -0.01434 1.87469 A10 1.96106 -0.00107 0.00867 -0.01092 -0.00228 1.95878 A11 1.90726 0.00128 -0.00058 0.00363 0.00289 1.91016 A12 1.92510 -0.00244 0.00249 -0.02450 -0.02198 1.90311 A13 1.91814 -0.00046 0.00129 -0.00560 -0.00444 1.91370 A14 1.86245 0.00343 -0.00828 0.04572 0.03744 1.89989 A15 1.88820 -0.00074 -0.00386 -0.00783 -0.01187 1.87633 A16 1.99481 0.00195 0.01490 0.00517 0.01304 2.00785 A17 2.20188 -0.00395 -0.00059 -0.01228 -0.01989 2.18198 A18 2.07219 0.00257 -0.00382 0.03188 0.02104 2.09323 A19 2.11571 0.00114 0.00366 0.00422 0.00789 2.12360 A20 2.11001 0.00270 0.00268 0.01592 0.01861 2.12861 A21 2.05746 -0.00384 -0.00635 -0.02014 -0.02649 2.03097 A22 2.11316 0.00246 0.00323 0.01489 0.01719 2.13035 A23 2.10817 0.00180 0.00237 0.01120 0.01264 2.12081 A24 2.06043 -0.00416 -0.00584 -0.02178 -0.02855 2.03188 D1 -0.38890 -0.00038 -0.00472 -0.07470 -0.07938 -0.46828 D2 1.73740 -0.00109 0.00077 -0.09263 -0.09191 1.64549 D3 -2.49574 -0.00053 -0.00686 -0.08402 -0.09077 -2.58651 D4 2.75872 -0.00022 -0.00368 -0.06599 -0.06970 2.68902 D5 -1.39816 -0.00093 0.00180 -0.08392 -0.08223 -1.48039 D6 0.65188 -0.00037 -0.00582 -0.07531 -0.08109 0.57079 D7 3.12892 -0.00036 -0.00218 -0.01182 -0.01404 3.11488 D8 -0.01531 -0.00034 -0.00263 -0.01007 -0.01275 -0.02806 D9 -0.00651 -0.00019 -0.00112 -0.00285 -0.00392 -0.01043 D10 3.13245 -0.00016 -0.00157 -0.00110 -0.00263 3.12982 D11 -1.32555 0.00126 0.00441 0.10218 0.10662 -1.21893 D12 0.80836 0.00086 0.01121 0.09026 0.10148 0.90983 D13 2.88200 -0.00073 0.00764 0.06812 0.07582 2.95782 D14 2.83753 0.00100 0.00000 0.10713 0.10709 2.94462 D15 -1.31175 0.00060 0.00679 0.09520 0.10195 -1.20980 D16 0.76189 -0.00098 0.00322 0.07307 0.07629 0.83819 D17 0.76909 0.00246 0.00446 0.12702 0.13146 0.90054 D18 2.90300 0.00206 0.01125 0.11509 0.12631 3.02931 D19 -1.30655 0.00047 0.00768 0.09296 0.10066 -1.20589 D20 -0.75143 0.00200 0.01744 -0.00746 0.01025 -0.74118 D21 2.57473 -0.00198 -0.02174 -0.16929 -0.19117 2.38356 D22 -2.87917 0.00142 0.01171 -0.00067 0.01124 -2.86793 D23 0.44699 -0.00256 -0.02747 -0.16250 -0.19018 0.25681 D24 1.36058 0.00061 0.02047 -0.01407 0.00653 1.36711 D25 -1.59645 -0.00337 -0.01872 -0.17590 -0.19488 -1.79133 D26 -0.20699 0.00524 0.04213 0.16733 0.20911 0.00212 D27 2.99311 0.00322 0.05219 0.07986 0.13172 3.12482 D28 3.12652 0.00120 -0.00259 0.00183 -0.00043 3.12609 D29 0.04344 -0.00082 0.00747 -0.08564 -0.07783 -0.03439 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.501761 0.001800 NO RMS Displacement 0.124045 0.001200 NO Predicted change in Energy=-3.647840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923973 -0.620923 -0.740938 2 6 0 1.422471 -0.647315 -0.515204 3 1 0 3.514172 -1.171866 -0.029109 4 6 0 0.971756 -1.920154 0.229790 5 1 0 1.125877 0.223374 0.061388 6 1 0 0.912919 -0.592359 -1.471641 7 6 0 1.100098 -3.160208 -0.626693 8 1 0 1.561530 -2.037974 1.133112 9 1 0 -0.066058 -1.806492 0.529666 10 1 0 0.776281 -3.044649 -1.648136 11 6 0 3.520845 0.032354 -1.717627 12 1 0 4.588861 0.039466 -1.820423 13 1 0 2.966478 0.585376 -2.454563 14 6 0 1.581871 -4.316554 -0.216187 15 1 0 1.927554 -4.465582 0.790774 16 1 0 1.633307 -5.166344 -0.869277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518606 0.000000 3 H 1.076371 2.210579 0.000000 4 C 2.538005 1.542167 2.662864 0.000000 5 H 2.142362 1.085599 2.767461 2.155649 0.000000 6 H 2.139879 1.085096 3.030387 2.159020 1.749557 7 C 3.128505 2.535939 3.184081 1.512537 3.452933 8 H 2.715943 2.161068 2.431812 1.085222 2.540094 9 H 3.458366 2.156655 3.678726 1.086233 2.400072 10 H 3.363040 2.729158 3.691154 2.197568 3.704681 11 C 1.317933 2.512160 2.073954 3.755340 2.989524 12 H 2.091232 3.493035 2.414764 4.596404 3.945541 13 H 2.096062 2.768502 3.044782 4.178798 3.138291 14 C 3.966648 3.684852 3.695653 2.512741 4.571206 15 H 4.256806 4.066921 3.746750 2.776230 4.812587 16 H 4.726853 4.537779 4.494373 3.490464 5.492966 6 7 8 9 10 6 H 0.000000 7 C 2.709765 0.000000 8 H 3.048809 2.137578 0.000000 9 H 2.537271 2.128293 1.751221 0.000000 10 H 2.462427 1.077756 3.060286 2.642989 0.000000 11 C 2.692964 4.152422 4.031362 4.614927 4.123761 12 H 3.746118 4.882047 4.712097 5.531613 4.906854 13 H 2.563260 4.566606 4.661251 4.880874 4.315596 14 C 3.986639 1.318240 2.648197 3.093926 2.077787 15 H 4.598898 2.097116 2.478800 3.333680 3.048403 16 H 4.669383 2.089913 3.715025 4.016651 2.417169 11 12 13 14 15 11 C 0.000000 12 H 1.072975 0.000000 13 H 1.075282 1.825453 0.000000 14 C 4.992690 5.530866 5.563847 0.000000 15 H 5.390926 5.847766 6.092927 1.075023 0.000000 16 H 5.595441 6.061389 6.113326 1.072993 1.825764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459722 -0.250895 -0.397672 2 6 0 -0.735224 0.968528 0.144797 3 1 0 -1.045831 -0.681475 -1.293143 4 6 0 0.755778 0.978304 -0.249023 5 1 0 -1.206671 1.870149 -0.233811 6 1 0 -0.820442 0.987191 1.226381 7 6 0 1.543422 -0.097260 0.465503 8 1 0 0.846845 0.845170 -1.322191 9 1 0 1.181012 1.947017 -0.002707 10 1 0 1.309150 -0.215931 1.510774 11 6 0 -2.539840 -0.779127 0.142017 12 1 0 -3.029674 -1.628472 -0.293818 13 1 0 -2.977539 -0.385077 1.041670 14 6 0 2.446126 -0.874799 -0.098691 15 1 0 2.696100 -0.795550 -1.141240 16 1 0 2.983817 -1.611525 0.466498 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0607982 1.8432624 1.6092737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4001277520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689423233 A.U. after 12 cycles Convg = 0.3501D-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 -0.000624044 0.001976254 -0.002441190 2 6 0.002620585 -0.001309220 -0.001366389 3 1 -0.000077089 0.000923383 0.000306247 4 6 -0.000996961 -0.002729345 0.000498915 5 1 0.000850490 0.000240055 0.000927339 6 1 -0.000764286 0.001542283 0.000386322 7 6 0.004638514 -0.000088614 0.000052602 8 1 -0.001391299 0.000121659 0.000823171 9 1 -0.000584279 0.000717070 -0.000248360 10 1 -0.001307221 -0.001525789 0.001084316 11 6 -0.001106439 -0.002120249 0.001673881 12 1 0.000212102 0.000015877 -0.000231606 13 1 0.000173665 -0.000186748 0.000137774 14 6 -0.002649153 0.002326984 -0.001187948 15 1 0.000258716 0.000364264 -0.000406472 16 1 0.000746697 -0.000267865 -0.000008602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638514 RMS 0.001361124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003225687 RMS 0.000781460 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.26D-03 DEPred=-3.65D-03 R= 8.94D-01 SS= 1.41D+00 RLast= 5.72D-01 DXNew= 8.4853D-01 1.7148D+00 Trust test= 8.94D-01 RLast= 5.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00237 0.00239 0.01258 0.01865 Eigenvalues --- 0.02680 0.02681 0.02842 0.03022 0.04004 Eigenvalues --- 0.04080 0.05211 0.05318 0.09131 0.09294 Eigenvalues --- 0.12663 0.12706 0.14642 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16387 0.20680 0.21989 Eigenvalues --- 0.22041 0.22518 0.27653 0.28523 0.29353 Eigenvalues --- 0.36659 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37374 Eigenvalues --- 0.53889 0.57671 RFO step: Lambda=-1.99253027D-03 EMin= 2.07738782D-03 Quartic linear search produced a step of 0.16356. Iteration 1 RMS(Cart)= 0.14034221 RMS(Int)= 0.00393288 Iteration 2 RMS(Cart)= 0.00881763 RMS(Int)= 0.00021204 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00021119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86975 -0.00131 -0.00213 -0.00572 -0.00785 2.86189 R2 2.03405 -0.00031 0.00102 -0.00062 0.00040 2.03445 R3 2.49053 -0.00263 0.00094 -0.00662 -0.00568 2.48486 R4 2.91427 0.00156 -0.00383 0.00577 0.00194 2.91622 R5 2.05149 0.00045 0.00026 0.00189 0.00215 2.05364 R6 2.05053 0.00010 0.00093 0.00087 0.00181 2.05234 R7 2.85828 -0.00026 -0.00360 -0.00207 -0.00566 2.85262 R8 2.05077 -0.00008 0.00028 0.00035 0.00063 2.05140 R9 2.05268 0.00056 0.00081 0.00225 0.00306 2.05574 R10 2.03666 -0.00080 -0.00022 -0.00198 -0.00221 2.03446 R11 2.49111 -0.00323 0.00149 -0.00776 -0.00627 2.48485 R12 2.02763 0.00023 0.00008 0.00078 0.00086 2.02849 R13 2.03199 -0.00028 0.00068 -0.00058 0.00010 2.03208 R14 2.03150 -0.00035 0.00039 -0.00079 -0.00039 2.03111 R15 2.02766 0.00025 0.00026 0.00084 0.00111 2.02877 A1 2.02078 -0.00037 -0.00340 -0.00315 -0.00656 2.01422 A2 2.17312 0.00081 0.00266 0.00547 0.00812 2.18123 A3 2.08918 -0.00044 0.00073 -0.00222 -0.00149 2.08769 A4 1.95532 0.00063 -0.00099 0.00473 0.00373 1.95906 A5 1.91255 -0.00044 0.00151 -0.00409 -0.00259 1.90997 A6 1.90965 -0.00017 0.00376 0.00034 0.00407 1.91372 A7 1.90238 0.00007 -0.00193 0.00078 -0.00115 1.90123 A8 1.90748 0.00002 -0.00005 0.00239 0.00231 1.90979 A9 1.87469 -0.00014 -0.00235 -0.00453 -0.00689 1.86779 A10 1.95878 -0.00137 -0.00037 -0.00499 -0.00536 1.95342 A11 1.91016 0.00056 0.00047 0.00029 0.00074 1.91090 A12 1.90311 0.00001 -0.00360 0.00017 -0.00344 1.89968 A13 1.91370 0.00018 -0.00073 -0.00170 -0.00243 1.91127 A14 1.89989 0.00116 0.00612 0.01162 0.01777 1.91765 A15 1.87633 -0.00050 -0.00194 -0.00538 -0.00736 1.86897 A16 2.00785 0.00107 0.00213 0.00838 0.00954 2.01738 A17 2.18198 -0.00021 -0.00325 -0.00190 -0.00613 2.17585 A18 2.09323 -0.00085 0.00344 -0.00575 -0.00328 2.08995 A19 2.12360 0.00022 0.00129 0.00199 0.00328 2.12688 A20 2.12861 -0.00007 0.00304 0.00025 0.00329 2.13190 A21 2.03097 -0.00015 -0.00433 -0.00225 -0.00659 2.02438 A22 2.13035 -0.00056 0.00281 -0.00279 -0.00017 2.13018 A23 2.12081 0.00073 0.00207 0.00547 0.00735 2.12816 A24 2.03188 -0.00016 -0.00467 -0.00217 -0.00703 2.02485 D1 -0.46828 -0.00055 -0.01298 -0.14353 -0.15650 -0.62478 D2 1.64549 -0.00034 -0.01503 -0.14224 -0.15728 1.48822 D3 -2.58651 -0.00087 -0.01485 -0.14991 -0.16476 -2.75127 D4 2.68902 -0.00065 -0.01140 -0.15105 -0.16244 2.52658 D5 -1.48039 -0.00044 -0.01345 -0.14976 -0.16322 -1.64360 D6 0.57079 -0.00097 -0.01326 -0.15742 -0.17069 0.40010 D7 3.11488 0.00015 -0.00230 0.00727 0.00497 3.11985 D8 -0.02806 0.00000 -0.00209 0.00172 -0.00036 -0.02842 D9 -0.01043 0.00004 -0.00064 -0.00052 -0.00116 -0.01159 D10 3.12982 -0.00011 -0.00043 -0.00607 -0.00649 3.12332 D11 -1.21893 0.00075 0.01744 0.12863 0.14607 -1.07287 D12 0.90983 0.00044 0.01660 0.12333 0.13992 1.04975 D13 2.95782 0.00017 0.01240 0.11711 0.12953 3.08735 D14 2.94462 0.00084 0.01752 0.13017 0.14768 3.09230 D15 -1.20980 0.00054 0.01667 0.12487 0.14154 -1.06827 D16 0.83819 0.00026 0.01248 0.11865 0.13114 0.96933 D17 0.90054 0.00095 0.02150 0.13382 0.15531 1.05586 D18 3.02931 0.00065 0.02066 0.12852 0.14917 -3.10471 D19 -1.20589 0.00037 0.01646 0.12230 0.13877 -1.06712 D20 -0.74118 -0.00090 0.00168 -0.16585 -0.16424 -0.90542 D21 2.38356 -0.00028 -0.03127 -0.11516 -0.14636 2.23719 D22 -2.86793 -0.00082 0.00184 -0.16167 -0.15989 -3.02782 D23 0.25681 -0.00020 -0.03111 -0.11097 -0.14202 0.11479 D24 1.36711 -0.00098 0.00107 -0.16094 -0.15993 1.20718 D25 -1.79133 -0.00036 -0.03188 -0.11025 -0.14206 -1.93339 D26 0.00212 -0.00072 0.03420 -0.03952 -0.00523 -0.00311 D27 3.12482 0.00020 0.02154 -0.00645 0.01518 3.14000 D28 3.12609 -0.00006 -0.00007 0.01361 0.01345 3.13954 D29 -0.03439 0.00086 -0.01273 0.04667 0.03386 -0.00053 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.389903 0.001800 NO RMS Displacement 0.138160 0.001200 NO Predicted change in Energy=-1.476268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900687 -0.659054 -0.705533 2 6 0 1.410266 -0.610888 -0.441178 3 1 0 3.485117 -1.174516 0.037282 4 6 0 0.892430 -1.904561 0.221925 5 1 0 1.185041 0.231988 0.206768 6 1 0 0.879102 -0.445568 -1.373938 7 6 0 1.109984 -3.113605 -0.655340 8 1 0 1.396083 -2.050963 1.172360 9 1 0 -0.167802 -1.789309 0.436498 10 1 0 0.744064 -3.027962 -1.664205 11 6 0 3.499826 -0.119203 -1.744106 12 1 0 4.564535 -0.166861 -1.872061 13 1 0 2.954538 0.390398 -2.518255 14 6 0 1.698998 -4.223231 -0.266986 15 1 0 2.079576 -4.348026 0.730417 16 1 0 1.829490 -5.058490 -0.928716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 H 1.076585 2.202636 0.000000 4 C 2.538613 1.543195 2.699830 0.000000 5 H 2.137683 1.086737 2.701356 2.156546 0.000000 6 H 2.139894 1.086052 3.051921 2.162318 1.746800 7 C 3.038742 2.529749 3.143413 1.509540 3.455699 8 H 2.779879 2.162758 2.533895 1.085554 2.487724 9 H 3.463717 2.156221 3.725743 1.087850 2.443072 10 H 3.343919 2.789600 3.720711 2.200348 3.784477 11 C 1.314930 2.511103 2.070566 3.721733 3.047535 12 H 2.090797 3.491990 2.413732 4.570418 3.987679 13 H 2.095283 2.775176 3.043229 4.126465 3.252993 14 C 3.786785 3.628049 3.546473 2.503162 4.509720 15 H 4.042857 3.973263 3.539371 2.763766 4.695842 16 H 4.533465 4.493841 4.331225 3.485588 5.449201 6 7 8 9 10 6 H 0.000000 7 C 2.772745 0.000000 8 H 3.054210 2.133436 0.000000 9 H 2.485825 2.139769 1.748054 0.000000 10 H 2.602162 1.076588 3.070140 2.603596 0.000000 11 C 2.666783 3.982864 4.082059 4.582116 4.007679 12 H 3.729372 4.700811 4.780944 5.509700 4.777562 13 H 2.513113 4.376171 4.691447 4.819823 4.159421 14 C 4.020985 1.314924 2.623400 3.147032 2.071905 15 H 4.593325 2.093854 2.437002 3.418206 3.043087 16 H 4.730805 2.091650 3.694263 4.067005 2.417052 11 12 13 14 15 11 C 0.000000 12 H 1.073428 0.000000 13 H 1.075333 1.822141 0.000000 14 C 4.718889 5.219359 5.284901 0.000000 15 H 5.101306 5.516344 5.811377 1.074815 0.000000 16 H 5.277447 5.683168 5.786429 1.073579 1.822093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408194 -0.224478 -0.422126 2 6 0 -0.736542 1.028469 0.099951 3 1 0 -1.015223 -0.607478 -1.348366 4 6 0 0.779655 1.041486 -0.187153 5 1 0 -1.190368 1.901226 -0.361930 6 1 0 -0.902234 1.112826 1.169969 7 6 0 1.490161 -0.109203 0.483524 8 1 0 0.945676 0.994864 -1.258923 9 1 0 1.194865 1.985222 0.159806 10 1 0 1.301376 -0.221452 1.537470 11 6 0 -2.411670 -0.841204 0.162446 12 1 0 -2.863614 -1.717063 -0.262837 13 1 0 -2.824913 -0.503833 1.096123 14 6 0 2.297069 -0.948425 -0.127732 15 1 0 2.510162 -0.871919 -1.178429 16 1 0 2.781399 -1.752258 0.393658 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3758090 2.0108436 1.6942584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8031112802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690842792 A.U. after 12 cycles Convg = 0.9913D-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 -0.001176095 -0.000777368 0.001689596 2 6 0.000515664 0.001493093 -0.002981727 3 1 0.000096591 0.001050668 0.000402330 4 6 -0.000088048 -0.001217651 0.001985606 5 1 0.000519553 -0.000416978 0.001012498 6 1 0.000269429 0.000425644 0.000404594 7 6 -0.001245962 0.000931079 0.000088987 8 1 -0.000197893 0.000192764 0.000061201 9 1 0.000455304 -0.000318734 -0.001314095 10 1 -0.000192987 0.000121743 0.000044629 11 6 0.000447881 0.000049522 -0.002142624 12 1 -0.000012987 -0.000192943 0.000350960 13 1 -0.000290290 -0.000107120 0.000543930 14 6 0.001231655 -0.001978442 -0.000022171 15 1 -0.000040404 0.000494843 0.000018807 16 1 -0.000291409 0.000249880 -0.000142522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981727 RMS 0.000919830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001711660 RMS 0.000471579 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.42D-03 DEPred=-1.48D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 6.95D-01 DXNew= 1.4270D+00 2.0862D+00 Trust test= 9.62D-01 RLast= 6.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00237 0.00368 0.01263 0.01897 Eigenvalues --- 0.02681 0.02684 0.02840 0.03025 0.03979 Eigenvalues --- 0.04225 0.05311 0.05343 0.09123 0.09298 Eigenvalues --- 0.12737 0.12861 0.14863 0.15991 0.16000 Eigenvalues --- 0.16000 0.16023 0.16366 0.20855 0.21968 Eigenvalues --- 0.22028 0.22520 0.27579 0.28506 0.29222 Eigenvalues --- 0.36701 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37375 Eigenvalues --- 0.53886 0.58492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.01202498D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51921 -0.51921 Iteration 1 RMS(Cart)= 0.14281275 RMS(Int)= 0.06178687 Iteration 2 RMS(Cart)= 0.10525507 RMS(Int)= 0.00644864 Iteration 3 RMS(Cart)= 0.00917972 RMS(Int)= 0.00004717 Iteration 4 RMS(Cart)= 0.00005320 RMS(Int)= 0.00002392 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86189 -0.00107 -0.00408 -0.00711 -0.01119 2.85071 R2 2.03445 -0.00017 0.00021 -0.00028 -0.00007 2.03438 R3 2.48486 0.00095 -0.00295 0.00255 -0.00040 2.48446 R4 2.91622 0.00171 0.00101 0.00786 0.00887 2.92508 R5 2.05364 0.00017 0.00112 0.00099 0.00211 2.05574 R6 2.05234 -0.00041 0.00094 -0.00118 -0.00025 2.05209 R7 2.85262 0.00007 -0.00294 -0.00142 -0.00436 2.84826 R8 2.05140 -0.00006 0.00033 -0.00008 0.00024 2.05164 R9 2.05574 -0.00074 0.00159 -0.00245 -0.00086 2.05488 R10 2.03446 0.00003 -0.00115 -0.00010 -0.00124 2.03321 R11 2.48485 0.00140 -0.00325 0.00399 0.00073 2.48558 R12 2.02849 -0.00005 0.00044 -0.00009 0.00035 2.02884 R13 2.03208 -0.00030 0.00005 -0.00094 -0.00089 2.03120 R14 2.03111 -0.00005 -0.00020 -0.00010 -0.00030 2.03081 R15 2.02877 -0.00014 0.00057 -0.00039 0.00018 2.02895 A1 2.01422 0.00037 -0.00341 0.00085 -0.00256 2.01165 A2 2.18123 -0.00059 0.00421 -0.00237 0.00183 2.18307 A3 2.08769 0.00022 -0.00077 0.00144 0.00066 2.08836 A4 1.95906 -0.00010 0.00194 -0.00210 -0.00021 1.95885 A5 1.90997 -0.00020 -0.00134 -0.00658 -0.00794 1.90202 A6 1.91372 0.00011 0.00212 0.00539 0.00748 1.92120 A7 1.90123 -0.00010 -0.00060 -0.00530 -0.00592 1.89530 A8 1.90979 0.00009 0.00120 0.00396 0.00512 1.91491 A9 1.86779 0.00022 -0.00358 0.00489 0.00134 1.86914 A10 1.95342 0.00003 -0.00278 -0.00178 -0.00461 1.94881 A11 1.91090 -0.00011 0.00038 0.00498 0.00536 1.91626 A12 1.89968 0.00005 -0.00178 -0.00698 -0.00881 1.89087 A13 1.91127 0.00041 -0.00126 0.01030 0.00903 1.92030 A14 1.91765 -0.00065 0.00922 -0.01239 -0.00323 1.91443 A15 1.86897 0.00028 -0.00382 0.00616 0.00236 1.87133 A16 2.01738 -0.00058 0.00495 -0.00319 0.00169 2.01908 A17 2.17585 0.00079 -0.00318 0.00339 0.00013 2.17598 A18 2.08995 -0.00021 -0.00170 -0.00017 -0.00195 2.08800 A19 2.12688 -0.00018 0.00170 -0.00092 0.00078 2.12766 A20 2.13190 -0.00045 0.00171 -0.00284 -0.00113 2.13077 A21 2.02438 0.00063 -0.00342 0.00379 0.00037 2.02475 A22 2.13018 -0.00040 -0.00009 -0.00269 -0.00282 2.12736 A23 2.12816 -0.00017 0.00382 -0.00032 0.00346 2.13161 A24 2.02485 0.00057 -0.00365 0.00301 -0.00068 2.02417 D1 -0.62478 -0.00046 -0.08126 -0.31908 -0.40034 -1.02512 D2 1.48822 -0.00080 -0.08166 -0.33171 -0.41335 1.07486 D3 -2.75127 -0.00058 -0.08554 -0.32650 -0.41206 3.11986 D4 2.52658 -0.00039 -0.08434 -0.30968 -0.39402 2.13256 D5 -1.64360 -0.00072 -0.08474 -0.32230 -0.40703 -2.05064 D6 0.40010 -0.00051 -0.08863 -0.31709 -0.40574 -0.00564 D7 3.11985 -0.00004 0.00258 -0.00587 -0.00329 3.11656 D8 -0.02842 0.00009 -0.00019 0.00170 0.00151 -0.02691 D9 -0.01159 0.00003 -0.00060 0.00390 0.00330 -0.00829 D10 3.12332 0.00017 -0.00337 0.01148 0.00810 3.13143 D11 -1.07287 -0.00057 0.07584 -0.04525 0.03060 -1.04227 D12 1.04975 -0.00011 0.07265 -0.02996 0.04269 1.09244 D13 3.08735 0.00020 0.06725 -0.02375 0.04349 3.13083 D14 3.09230 -0.00017 0.07668 -0.03194 0.04474 3.13705 D15 -1.06827 0.00029 0.07349 -0.01665 0.05684 -1.01143 D16 0.96933 0.00059 0.06809 -0.01043 0.05763 1.02696 D17 1.05586 -0.00043 0.08064 -0.03703 0.04364 1.09949 D18 -3.10471 0.00003 0.07745 -0.02173 0.05573 -3.04898 D19 -1.06712 0.00034 0.07205 -0.01552 0.05653 -1.01059 D20 -0.90542 -0.00001 -0.08527 -0.07026 -0.15554 -1.06096 D21 2.23719 -0.00007 -0.07599 -0.09824 -0.17423 2.06296 D22 -3.02782 -0.00017 -0.08302 -0.08250 -0.16553 3.08984 D23 0.11479 -0.00024 -0.07374 -0.11047 -0.18421 -0.06942 D24 1.20718 -0.00038 -0.08304 -0.08880 -0.17184 1.03535 D25 -1.93339 -0.00044 -0.07376 -0.11678 -0.19052 -2.12392 D26 -0.00311 -0.00009 -0.00271 0.01582 0.01312 0.01001 D27 3.14000 -0.00007 0.00788 0.01386 0.02174 -3.12144 D28 3.13954 -0.00015 0.00698 -0.01324 -0.00626 3.13328 D29 -0.00053 -0.00014 0.01758 -0.01520 0.00237 0.00183 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 1.111823 0.001800 NO RMS Displacement 0.236858 0.001200 NO Predicted change in Energy=-8.583477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878502 -0.614892 -0.589295 2 6 0 1.390550 -0.559228 -0.347310 3 1 0 3.477391 -0.830140 0.279008 4 6 0 0.840438 -1.887269 0.226832 5 1 0 1.176759 0.239315 0.359829 6 1 0 0.871701 -0.316106 -1.269760 7 6 0 1.095086 -3.044073 -0.705218 8 1 0 1.290785 -2.083774 1.194964 9 1 0 -0.229200 -1.773973 0.386411 10 1 0 0.644219 -2.966306 -1.679023 11 6 0 3.463913 -0.406732 -1.747937 12 1 0 4.531455 -0.437043 -1.857875 13 1 0 2.903810 -0.197953 -2.641260 14 6 0 1.827981 -4.095612 -0.409958 15 1 0 2.301158 -4.206815 0.548490 16 1 0 1.997389 -4.889249 -1.112964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508528 0.000000 3 H 1.076545 2.195581 0.000000 4 C 2.537462 1.547887 2.841438 0.000000 5 H 2.127542 1.087853 2.538341 2.157118 0.000000 6 H 2.139990 1.085922 3.074498 2.170096 1.748460 7 C 3.015781 2.527815 3.397878 1.507235 3.452772 8 H 2.803933 2.170899 2.681757 1.085682 2.471274 9 H 3.457353 2.153495 3.826379 1.087394 2.455760 10 H 3.421795 2.850349 4.052648 2.198888 3.836212 11 C 1.314720 2.506760 2.070739 3.601989 3.176653 12 H 2.091214 3.487409 2.414921 4.480264 4.077947 13 H 2.094048 2.771765 3.042470 3.916280 3.490049 14 C 3.640216 3.563886 3.722705 2.501504 4.450647 15 H 3.811797 3.864784 3.585816 2.759975 4.589983 16 H 4.395534 4.438870 4.539202 3.485036 5.398585 6 7 8 9 10 6 H 0.000000 7 C 2.794711 0.000000 8 H 3.061886 2.138027 0.000000 9 H 2.465818 2.135074 1.749311 0.000000 10 H 2.691245 1.075931 3.075176 2.539790 0.000000 11 C 2.637505 3.695156 4.024379 4.479272 3.808785 12 H 3.708680 4.464735 4.746945 5.430289 4.641095 13 H 2.454473 3.888463 4.568893 4.633183 3.700734 14 C 3.992292 1.315313 2.629039 3.202531 2.070544 15 H 4.526256 2.092454 2.438459 3.513930 3.040744 16 H 4.712260 2.094059 3.700880 4.112271 2.418513 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.074863 1.822110 0.000000 14 C 4.251388 4.773925 4.618210 0.000000 15 H 4.589794 4.997599 5.158360 1.074656 0.000000 16 H 4.758870 5.176728 5.016528 1.073675 1.821654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420868 -0.117329 -0.469596 2 6 0 -0.748294 1.098903 0.116989 3 1 0 -1.294615 -0.244983 -1.531065 4 6 0 0.779775 1.099428 -0.129910 5 1 0 -1.173277 1.991582 -0.336815 6 1 0 -0.947181 1.157136 1.182953 7 6 0 1.441996 -0.110141 0.478501 8 1 0 0.979860 1.135803 -1.196376 9 1 0 1.196601 2.003825 0.306838 10 1 0 1.343245 -0.208667 1.545350 11 6 0 -2.137888 -0.985412 0.209228 12 1 0 -2.613533 -1.822888 -0.265160 13 1 0 -2.281810 -0.900884 1.271053 14 6 0 2.093360 -1.028209 -0.201885 15 1 0 2.207357 -0.969921 -1.268887 16 1 0 2.534866 -1.884441 0.272156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5461483 2.2934516 1.8343476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5961090971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691383512 A.U. after 13 cycles Convg = 0.4642D-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 -0.000420839 0.001490781 0.001351070 2 6 0.000331852 0.002521120 -0.001202901 3 1 0.000105190 -0.000246853 0.000149931 4 6 -0.001404628 -0.000955260 0.001319572 5 1 -0.000264925 -0.000645976 -0.000093533 6 1 0.000693196 -0.001015406 0.000078368 7 6 0.000236816 -0.000943809 0.000387482 8 1 0.000672158 0.000174177 -0.000867404 9 1 0.000356324 -0.000321964 -0.000131476 10 1 -0.000338990 0.000526327 -0.000411098 11 6 0.000841907 0.000345809 -0.001598695 12 1 -0.000157975 -0.000777957 0.000219918 13 1 -0.000366243 0.000479690 0.000535395 14 6 0.000658798 -0.001185793 0.000220306 15 1 -0.000208374 0.000238571 0.000183953 16 1 -0.000734266 0.000316543 -0.000140888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521120 RMS 0.000782747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002324421 RMS 0.000624354 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.41D-04 DEPred=-8.58D-04 R= 6.30D-01 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.4000D+00 3.2741D+00 Trust test= 6.30D-01 RLast= 1.09D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00237 0.00416 0.01279 0.01908 Eigenvalues --- 0.02683 0.02723 0.02848 0.03023 0.03958 Eigenvalues --- 0.04223 0.05311 0.05349 0.09084 0.09294 Eigenvalues --- 0.12741 0.12796 0.14787 0.15989 0.16000 Eigenvalues --- 0.16001 0.16026 0.16376 0.20807 0.22002 Eigenvalues --- 0.22089 0.22749 0.27570 0.28486 0.29037 Eigenvalues --- 0.36682 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37304 0.37373 Eigenvalues --- 0.53896 0.58402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.33883843D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73534 -0.07276 0.33741 Iteration 1 RMS(Cart)= 0.10062093 RMS(Int)= 0.00208401 Iteration 2 RMS(Cart)= 0.00391805 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00002221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85071 -0.00015 0.00561 -0.00221 0.00340 2.85411 R2 2.03438 0.00023 -0.00012 0.00032 0.00020 2.03458 R3 2.48446 0.00089 0.00202 -0.00059 0.00143 2.48589 R4 2.92508 0.00232 -0.00300 0.00744 0.00444 2.92952 R5 2.05574 -0.00048 -0.00128 -0.00041 -0.00170 2.05405 R6 2.05209 -0.00063 -0.00054 -0.00095 -0.00149 2.05060 R7 2.84826 0.00059 0.00306 0.00071 0.00377 2.85204 R8 2.05164 -0.00053 -0.00028 -0.00096 -0.00124 2.05041 R9 2.05488 -0.00040 -0.00080 -0.00010 -0.00091 2.05397 R10 2.03321 0.00055 0.00107 0.00045 0.00153 2.03474 R11 2.48558 0.00041 0.00192 -0.00156 0.00036 2.48594 R12 2.02884 -0.00016 -0.00038 -0.00008 -0.00046 2.02838 R13 2.03120 -0.00016 0.00020 -0.00046 -0.00026 2.03094 R14 2.03081 0.00005 0.00021 -0.00013 0.00008 2.03089 R15 2.02895 -0.00026 -0.00042 -0.00024 -0.00067 2.02829 A1 2.01165 0.00020 0.00289 -0.00041 0.00241 2.01406 A2 2.18307 -0.00039 -0.00322 0.00051 -0.00278 2.18029 A3 2.08836 0.00020 0.00033 0.00020 0.00046 2.08882 A4 1.95885 0.00117 -0.00121 0.00477 0.00359 1.96244 A5 1.90202 -0.00020 0.00297 -0.00215 0.00083 1.90285 A6 1.92120 -0.00033 -0.00335 0.00055 -0.00278 1.91842 A7 1.89530 -0.00080 0.00196 -0.00503 -0.00308 1.89223 A8 1.91491 -0.00039 -0.00213 -0.00020 -0.00231 1.91261 A9 1.86914 0.00052 0.00197 0.00184 0.00380 1.87293 A10 1.94881 0.00228 0.00303 0.00600 0.00902 1.95783 A11 1.91626 -0.00086 -0.00167 -0.00161 -0.00329 1.91297 A12 1.89087 -0.00050 0.00349 -0.00262 0.00087 1.89174 A13 1.92030 -0.00045 -0.00157 0.00008 -0.00149 1.91881 A14 1.91443 -0.00114 -0.00514 -0.00244 -0.00756 1.90686 A15 1.87133 0.00059 0.00186 0.00031 0.00218 1.87350 A16 2.01908 -0.00093 -0.00367 -0.00103 -0.00476 2.01432 A17 2.17598 0.00086 0.00204 0.00226 0.00423 2.18020 A18 2.08800 0.00008 0.00162 -0.00090 0.00066 2.08866 A19 2.12766 -0.00011 -0.00131 0.00020 -0.00112 2.12654 A20 2.13077 -0.00051 -0.00081 -0.00208 -0.00289 2.12788 A21 2.02475 0.00062 0.00213 0.00187 0.00399 2.02874 A22 2.12736 -0.00002 0.00081 -0.00079 0.00003 2.12739 A23 2.13161 -0.00066 -0.00340 -0.00127 -0.00464 2.12697 A24 2.02417 0.00068 0.00255 0.00208 0.00465 2.02882 D1 -1.02512 0.00054 0.15876 -0.01330 0.14545 -0.87967 D2 1.07486 0.00014 0.16246 -0.01803 0.14444 1.21930 D3 3.11986 0.00047 0.16464 -0.01674 0.14792 -3.01540 D4 2.13256 0.00020 0.15909 -0.03530 0.12377 2.25634 D5 -2.05064 -0.00020 0.16279 -0.04002 0.12276 -1.92787 D6 -0.00564 0.00012 0.16498 -0.03874 0.12624 0.12061 D7 3.11656 0.00080 -0.00081 0.02933 0.02852 -3.13811 D8 -0.02691 0.00066 -0.00028 0.02362 0.02333 -0.00358 D9 -0.00829 0.00045 -0.00048 0.00644 0.00596 -0.00232 D10 3.13143 0.00030 0.00005 0.00073 0.00078 3.13221 D11 -1.04227 -0.00060 -0.05738 -0.01413 -0.07152 -1.11378 D12 1.09244 -0.00023 -0.05851 -0.01110 -0.06960 1.02284 D13 3.13083 -0.00028 -0.05521 -0.01311 -0.06832 3.06252 D14 3.13705 -0.00055 -0.06167 -0.01107 -0.07274 3.06430 D15 -1.01143 -0.00017 -0.06280 -0.00804 -0.07083 -1.08226 D16 1.02696 -0.00023 -0.05950 -0.01005 -0.06955 0.95741 D17 1.09949 -0.00050 -0.06395 -0.01030 -0.07426 1.02523 D18 -3.04898 -0.00013 -0.06508 -0.00726 -0.07235 -3.12133 D19 -1.01059 -0.00018 -0.06178 -0.00928 -0.07107 -1.08166 D20 -1.06096 0.00012 0.09658 -0.01534 0.08125 -0.97971 D21 2.06296 0.00046 0.09550 0.00652 0.10201 2.16497 D22 3.08984 -0.00002 0.09776 -0.01742 0.08034 -3.11301 D23 -0.06942 0.00032 0.09667 0.00444 0.10109 0.03167 D24 1.03535 0.00020 0.09944 -0.01639 0.08307 1.11842 D25 -2.12392 0.00054 0.09836 0.00548 0.10383 -2.02009 D26 0.01001 -0.00007 -0.00171 -0.00895 -0.01067 -0.00066 D27 -3.12144 -0.00051 -0.01088 -0.01223 -0.02312 3.13862 D28 3.13328 0.00027 -0.00288 0.01372 0.01085 -3.13905 D29 0.00183 -0.00017 -0.01205 0.01044 -0.00160 0.00024 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.401195 0.001800 NO RMS Displacement 0.100884 0.001200 NO Predicted change in Energy=-2.516109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893184 -0.587956 -0.615118 2 6 0 1.399192 -0.577306 -0.393834 3 1 0 3.483893 -0.882407 0.235494 4 6 0 0.883839 -1.899962 0.229246 5 1 0 1.146155 0.239737 0.276900 6 1 0 0.887661 -0.394179 -1.333149 7 6 0 1.096355 -3.081384 -0.685555 8 1 0 1.380244 -2.072939 1.178428 9 1 0 -0.178106 -1.791623 0.433980 10 1 0 0.661729 -2.990290 -1.666455 11 6 0 3.489248 -0.276081 -1.745569 12 1 0 4.557270 -0.303629 -1.848996 13 1 0 2.934622 0.014351 -2.619113 14 6 0 1.753781 -4.174377 -0.363526 15 1 0 2.199657 -4.303973 0.605689 16 1 0 1.873214 -4.987832 -1.053488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510329 0.000000 3 H 1.076652 2.198891 0.000000 4 C 2.543969 1.550237 2.792085 0.000000 5 H 2.129057 1.086955 2.593443 2.156245 0.000000 6 H 2.138981 1.085132 3.072365 2.169902 1.749550 7 C 3.074205 2.539137 3.374043 1.509232 3.458128 8 H 2.776864 2.170089 2.594577 1.085028 2.493196 9 H 3.461538 2.155855 3.778401 1.086914 2.429972 10 H 3.443241 2.825935 4.003148 2.198143 3.800575 11 C 1.315476 2.507242 2.071780 3.650348 3.137919 12 H 2.091047 3.487958 2.414999 4.512368 4.055907 13 H 2.092961 2.767575 3.042146 3.997931 3.411203 14 C 3.771466 3.614633 3.766852 2.506220 4.501529 15 H 3.972421 3.940537 3.673339 2.766289 4.675818 16 H 4.537777 4.484705 4.594592 3.487006 5.442980 6 7 8 9 10 6 H 0.000000 7 C 2.772004 0.000000 8 H 3.060865 2.138221 0.000000 9 H 2.492280 2.130985 1.749799 0.000000 10 H 2.627153 1.076738 3.074274 2.560070 0.000000 11 C 2.636720 3.836573 4.028196 4.527339 3.920211 12 H 3.706794 4.587750 4.731728 5.463506 4.735685 13 H 2.451662 4.086740 4.603715 4.719321 3.886060 14 C 3.997528 1.315501 2.633095 3.169499 2.071778 15 H 4.557073 2.092680 2.444786 3.463401 3.041977 16 H 4.706504 2.091274 3.704196 4.078754 2.415285 11 12 13 14 15 11 C 0.000000 12 H 1.073371 0.000000 13 H 1.074727 1.824055 0.000000 14 C 4.485377 5.004884 4.901785 0.000000 15 H 4.838943 5.252292 5.439434 1.074699 0.000000 16 H 5.029030 5.456991 5.347860 1.073323 1.824033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450390 -0.135720 -0.464751 2 6 0 -0.750712 1.061293 0.134168 3 1 0 -1.246686 -0.316225 -1.506434 4 6 0 0.771507 1.064946 -0.159214 5 1 0 -1.182569 1.968393 -0.280729 6 1 0 -0.914510 1.086895 1.206561 7 6 0 1.476638 -0.109253 0.474685 8 1 0 0.935567 1.060058 -1.231756 9 1 0 1.193281 1.988456 0.228880 10 1 0 1.348574 -0.205218 1.539464 11 6 0 -2.257717 -0.941716 0.190283 12 1 0 -2.727274 -1.781841 -0.284937 13 1 0 -2.479365 -0.800222 1.232344 14 6 0 2.212604 -0.985457 -0.174287 15 1 0 2.366184 -0.922439 -1.236088 16 1 0 2.695215 -1.802417 0.327394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8917914 2.1276203 1.7548438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2906226314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691587903 A.U. after 11 cycles Convg = 0.3983D-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 -0.000948462 -0.001895309 -0.000163295 2 6 0.000421757 0.001053027 -0.000018709 3 1 -0.000038418 0.000446311 0.000253026 4 6 0.000206682 -0.000284459 -0.000211151 5 1 -0.000342874 -0.000118652 0.000400202 6 1 0.000133941 -0.000013591 0.000057667 7 6 -0.000043998 0.000547924 0.000126895 8 1 0.000176657 0.000056797 -0.000095130 9 1 -0.000027159 0.000133001 -0.000137317 10 1 0.000158573 0.000278965 -0.000068982 11 6 0.000200037 -0.000197704 -0.000527287 12 1 -0.000018660 0.000430497 0.000216559 13 1 -0.000054644 -0.000167211 0.000058169 14 6 0.000013568 -0.000520797 0.000276176 15 1 0.000208560 0.000192874 -0.000122998 16 1 -0.000045561 0.000058327 -0.000043826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895309 RMS 0.000411638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001451680 RMS 0.000324547 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.04D-04 DEPred=-2.52D-04 R= 8.12D-01 SS= 1.41D+00 RLast= 4.58D-01 DXNew= 4.0363D+00 1.3738D+00 Trust test= 8.12D-01 RLast= 4.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00241 0.00357 0.01330 0.01933 Eigenvalues --- 0.02674 0.02797 0.02904 0.02983 0.04009 Eigenvalues --- 0.04189 0.05291 0.05340 0.09135 0.09296 Eigenvalues --- 0.12721 0.12831 0.14659 0.15978 0.15996 Eigenvalues --- 0.16001 0.16003 0.16355 0.20790 0.21896 Eigenvalues --- 0.22091 0.23454 0.27626 0.28454 0.29452 Eigenvalues --- 0.36657 0.37198 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37294 0.37373 Eigenvalues --- 0.53879 0.58386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.13637875D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.64469 0.39994 -0.25824 0.21362 Iteration 1 RMS(Cart)= 0.02489359 RMS(Int)= 0.00036233 Iteration 2 RMS(Cart)= 0.00045891 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85411 -0.00082 -0.00003 -0.00223 -0.00226 2.85185 R2 2.03458 0.00006 -0.00016 0.00036 0.00020 2.03478 R3 2.48589 0.00029 0.00069 -0.00053 0.00015 2.48604 R4 2.92952 -0.00072 -0.00160 0.00156 -0.00004 2.92948 R5 2.05405 0.00024 0.00024 0.00006 0.00030 2.05435 R6 2.05060 -0.00012 0.00013 -0.00052 -0.00038 2.05022 R7 2.85204 -0.00050 -0.00033 -0.00065 -0.00098 2.85106 R8 2.05041 -0.00001 0.00032 -0.00055 -0.00024 2.05017 R9 2.05397 0.00001 -0.00037 0.00044 0.00007 2.05404 R10 2.03474 0.00002 -0.00013 0.00029 0.00016 2.03490 R11 2.48594 0.00034 0.00124 -0.00129 -0.00005 2.48589 R12 2.02838 -0.00005 0.00000 -0.00010 -0.00010 2.02827 R13 2.03094 -0.00006 0.00003 -0.00022 -0.00019 2.03075 R14 2.03089 -0.00005 0.00004 -0.00014 -0.00010 2.03079 R15 2.02829 -0.00002 0.00001 -0.00009 -0.00008 2.02820 A1 2.01406 -0.00014 0.00043 -0.00120 -0.00075 2.01331 A2 2.18029 0.00005 -0.00066 0.00102 0.00037 2.18066 A3 2.08882 0.00009 0.00018 0.00019 0.00038 2.08920 A4 1.96244 -0.00145 -0.00208 -0.00152 -0.00360 1.95884 A5 1.90285 0.00079 -0.00010 0.00394 0.00384 1.90669 A6 1.91842 0.00032 0.00045 -0.00102 -0.00056 1.91786 A7 1.89223 0.00017 0.00107 -0.00158 -0.00051 1.89172 A8 1.91261 0.00035 0.00055 -0.00131 -0.00074 1.91186 A9 1.87293 -0.00011 0.00018 0.00167 0.00185 1.87478 A10 1.95783 -0.00070 -0.00227 0.00131 -0.00097 1.95687 A11 1.91297 0.00011 0.00125 -0.00222 -0.00098 1.91199 A12 1.89174 0.00010 0.00003 -0.00033 -0.00031 1.89143 A13 1.91881 0.00019 0.00145 -0.00165 -0.00020 1.91861 A14 1.90686 0.00031 -0.00125 0.00227 0.00103 1.90789 A15 1.87350 0.00003 0.00090 0.00064 0.00156 1.87506 A16 2.01432 -0.00023 -0.00027 -0.00082 -0.00105 2.01326 A17 2.18020 0.00009 -0.00019 0.00078 0.00063 2.18083 A18 2.08866 0.00014 0.00038 0.00001 0.00043 2.08909 A19 2.12654 -0.00004 -0.00027 0.00021 -0.00006 2.12648 A20 2.12788 -0.00008 0.00027 -0.00096 -0.00069 2.12719 A21 2.02874 0.00012 0.00001 0.00077 0.00077 2.02951 A22 2.12739 -0.00004 -0.00010 -0.00015 -0.00023 2.12716 A23 2.12697 -0.00006 0.00023 -0.00079 -0.00055 2.12642 A24 2.02882 0.00011 -0.00018 0.00095 0.00078 2.02960 D1 -0.87967 -0.00042 -0.03611 -0.01664 -0.05276 -0.93243 D2 1.21930 -0.00060 -0.03617 -0.01693 -0.05310 1.16620 D3 -3.01540 -0.00010 -0.03575 -0.01319 -0.04893 -3.06434 D4 2.25634 -0.00009 -0.02686 -0.01466 -0.04153 2.21481 D5 -1.92787 -0.00027 -0.02692 -0.01495 -0.04187 -1.96975 D6 0.12061 0.00023 -0.02650 -0.01121 -0.03770 0.08290 D7 -3.13811 -0.00058 -0.01134 0.00004 -0.01130 3.13377 D8 -0.00358 -0.00030 -0.00815 0.00208 -0.00607 -0.00965 D9 -0.00232 -0.00024 -0.00172 0.00210 0.00038 -0.00195 D10 3.13221 0.00004 0.00147 0.00413 0.00561 3.13782 D11 -1.11378 0.00026 -0.00443 0.00409 -0.00034 -1.11412 D12 1.02284 0.00010 -0.00325 0.00130 -0.00195 1.02089 D13 3.06252 0.00025 -0.00145 0.00064 -0.00081 3.06171 D14 3.06430 0.00008 -0.00370 0.00118 -0.00253 3.06177 D15 -1.08226 -0.00008 -0.00253 -0.00161 -0.00414 -1.08640 D16 0.95741 0.00007 -0.00073 -0.00226 -0.00300 0.95442 D17 1.02523 -0.00008 -0.00484 0.00080 -0.00404 1.02119 D18 -3.12133 -0.00024 -0.00367 -0.00198 -0.00565 -3.12698 D19 -1.08166 -0.00009 -0.00187 -0.00264 -0.00451 -1.08616 D20 -0.97971 0.00001 -0.00073 0.00911 0.00838 -0.97133 D21 2.16497 -0.00009 -0.01275 0.01970 0.00694 2.17191 D22 -3.11301 0.00022 -0.00178 0.01222 0.01043 -3.10257 D23 0.03167 0.00012 -0.01380 0.02281 0.00900 0.04067 D24 1.11842 -0.00011 -0.00302 0.01107 0.00806 1.12648 D25 -2.02009 -0.00021 -0.01505 0.02166 0.00662 -2.01347 D26 -0.00066 -0.00020 0.00549 -0.00981 -0.00432 -0.00498 D27 3.13862 0.00005 0.00594 -0.00462 0.00132 3.13994 D28 -3.13905 -0.00031 -0.00701 0.00120 -0.00581 3.13833 D29 0.00024 -0.00005 -0.00656 0.00639 -0.00017 0.00007 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.131688 0.001800 NO RMS Displacement 0.024920 0.001200 NO Predicted change in Energy=-5.787352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889110 -0.580151 -0.605598 2 6 0 1.396206 -0.570741 -0.385063 3 1 0 3.481258 -0.829838 0.258363 4 6 0 0.885885 -1.898634 0.230926 5 1 0 1.138815 0.241632 0.289931 6 1 0 0.885564 -0.386593 -1.324429 7 6 0 1.101603 -3.072733 -0.691665 8 1 0 1.385692 -2.075423 1.177475 9 1 0 -0.176077 -1.794427 0.437901 10 1 0 0.672056 -2.972230 -1.673978 11 6 0 3.484009 -0.305429 -1.746350 12 1 0 4.552622 -0.320280 -1.845616 13 1 0 2.927381 -0.055336 -2.630908 14 6 0 1.756817 -4.168859 -0.375940 15 1 0 2.201861 -4.304915 0.592714 16 1 0 1.879135 -4.975894 -1.072832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509134 0.000000 3 H 1.076760 2.197401 0.000000 4 C 2.539897 1.550216 2.806962 0.000000 5 H 2.130922 1.087114 2.576059 2.155967 0.000000 6 H 2.137376 1.084930 3.072348 2.169192 1.750703 7 C 3.068477 2.537865 3.405273 1.508714 3.456867 8 H 2.770461 2.169264 2.605311 1.084904 2.493477 9 H 3.458139 2.155633 3.786656 1.086951 2.428245 10 H 3.432026 2.820079 4.026835 2.197042 3.795222 11 C 1.315558 2.506475 2.072170 3.632929 3.153673 12 H 2.091040 3.486963 2.415409 4.499798 4.065757 13 H 2.092553 2.766579 3.042125 3.969326 3.437799 14 C 3.770100 3.616156 3.811181 2.506139 4.503082 15 H 3.972672 3.943245 3.718172 2.766382 4.678978 16 H 4.534414 4.484598 4.639898 3.486526 5.443140 6 7 8 9 10 6 H 0.000000 7 C 2.768106 0.000000 8 H 3.059705 2.137526 0.000000 9 H 2.492968 2.131303 1.750729 0.000000 10 H 2.617879 1.076825 3.073162 2.562535 0.000000 11 C 2.633727 3.800814 4.010557 4.514898 3.876099 12 H 3.704503 4.562579 4.716890 5.454187 4.703306 13 H 2.446556 4.024775 4.578356 4.698243 3.809262 14 C 3.995529 1.315477 2.633117 3.168019 2.072084 15 H 4.556459 2.092479 2.445140 3.461373 3.042079 16 H 4.702358 2.090901 3.704065 4.077738 2.415178 11 12 13 14 15 11 C 0.000000 12 H 1.073316 0.000000 13 H 1.074628 1.824360 0.000000 14 C 4.448293 4.978758 4.834892 0.000000 15 H 4.807391 5.229612 5.383032 1.074646 0.000000 16 H 4.984224 5.423971 5.266717 1.073278 1.824393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454152 -0.124006 -0.467413 2 6 0 -0.755785 1.066952 0.142005 3 1 0 -1.289313 -0.265263 -1.522062 4 6 0 0.766137 1.068647 -0.152814 5 1 0 -1.184635 1.979937 -0.263412 6 1 0 -0.917651 1.080577 1.214706 7 6 0 1.467084 -0.112438 0.471628 8 1 0 0.928098 1.069959 -1.225559 9 1 0 1.190478 1.988295 0.241706 10 1 0 1.331861 -0.219690 1.534531 11 6 0 -2.226841 -0.961878 0.189562 12 1 0 -2.705610 -1.790465 -0.296475 13 1 0 -2.412531 -0.855962 1.242713 14 6 0 2.205825 -0.982488 -0.182402 15 1 0 2.361781 -0.910684 -1.243244 16 1 0 2.683911 -1.805440 0.313693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8340360 2.1512347 1.7669235 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4942673710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691648684 A.U. after 11 cycles Convg = 0.1568D-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 -0.000358593 -0.000150881 0.000304127 2 6 0.000121194 0.000124018 -0.000229760 3 1 -0.000012379 0.000040223 0.000046088 4 6 0.000103731 -0.000146837 -0.000001197 5 1 0.000046164 -0.000087269 0.000070847 6 1 -0.000073463 0.000098186 0.000001300 7 6 -0.000177693 0.000431453 -0.000063585 8 1 0.000018541 0.000009417 0.000071684 9 1 -0.000012412 -0.000030783 -0.000053593 10 1 0.000049554 0.000078601 0.000002720 11 6 0.000105332 -0.000038387 -0.000218474 12 1 -0.000020296 -0.000007125 0.000023554 13 1 -0.000015643 -0.000088628 -0.000005615 14 6 0.000268344 -0.000232645 0.000067125 15 1 0.000029368 0.000040645 -0.000037619 16 1 -0.000071749 -0.000039989 0.000022399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431453 RMS 0.000132598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622780 RMS 0.000136607 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.08D-05 DEPred=-5.79D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0363D+00 3.5138D-01 Trust test= 1.05D+00 RLast= 1.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00228 0.00357 0.01537 0.01940 Eigenvalues --- 0.02687 0.02817 0.02940 0.03192 0.04184 Eigenvalues --- 0.04273 0.05238 0.05345 0.09093 0.09352 Eigenvalues --- 0.12724 0.12960 0.14631 0.15964 0.15997 Eigenvalues --- 0.16001 0.16002 0.16350 0.20778 0.21754 Eigenvalues --- 0.22062 0.22720 0.27370 0.28445 0.29477 Eigenvalues --- 0.36657 0.37197 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37293 0.37320 0.37418 Eigenvalues --- 0.53889 0.58029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.27749486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02915 -0.03688 0.13003 -0.18295 0.06065 Iteration 1 RMS(Cart)= 0.02955457 RMS(Int)= 0.00040588 Iteration 2 RMS(Cart)= 0.00059143 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85185 -0.00032 -0.00098 -0.00105 -0.00204 2.84981 R2 2.03478 0.00002 -0.00003 0.00021 0.00018 2.03496 R3 2.48604 0.00018 0.00029 -0.00014 0.00015 2.48619 R4 2.92948 -0.00016 0.00093 -0.00009 0.00084 2.93032 R5 2.05435 -0.00003 0.00015 -0.00022 -0.00007 2.05428 R6 2.05022 0.00005 -0.00014 0.00012 -0.00002 2.05020 R7 2.85106 -0.00020 -0.00025 -0.00063 -0.00088 2.85018 R8 2.05017 0.00007 -0.00001 0.00004 0.00004 2.05021 R9 2.05404 0.00000 -0.00028 0.00033 0.00005 2.05409 R10 2.03490 -0.00001 -0.00003 0.00009 0.00006 2.03497 R11 2.48589 0.00032 0.00047 -0.00024 0.00023 2.48612 R12 2.02827 -0.00002 -0.00001 -0.00007 -0.00007 2.02820 R13 2.03075 -0.00001 -0.00012 0.00001 -0.00011 2.03064 R14 2.03079 -0.00003 -0.00002 -0.00008 -0.00010 2.03069 R15 2.02820 0.00001 -0.00004 0.00002 -0.00002 2.02818 A1 2.01331 -0.00004 0.00004 -0.00069 -0.00065 2.01266 A2 2.18066 0.00002 -0.00024 0.00068 0.00044 2.18109 A3 2.08920 0.00002 0.00018 0.00006 0.00023 2.08943 A4 1.95884 -0.00062 -0.00038 -0.00230 -0.00268 1.95616 A5 1.90669 0.00017 -0.00071 0.00142 0.00070 1.90739 A6 1.91786 0.00023 0.00067 0.00045 0.00112 1.91898 A7 1.89172 0.00019 -0.00065 0.00039 -0.00026 1.89146 A8 1.91186 0.00014 0.00048 -0.00029 0.00019 1.91206 A9 1.87478 -0.00008 0.00061 0.00045 0.00106 1.87584 A10 1.95687 -0.00044 -0.00034 -0.00094 -0.00128 1.95558 A11 1.91199 0.00010 0.00061 -0.00074 -0.00014 1.91185 A12 1.89143 0.00016 -0.00088 0.00108 0.00019 1.89162 A13 1.91861 0.00015 0.00126 -0.00067 0.00059 1.91919 A14 1.90789 0.00010 -0.00138 0.00138 -0.00001 1.90788 A15 1.87506 -0.00005 0.00076 -0.00004 0.00073 1.87579 A16 2.01326 -0.00006 -0.00037 -0.00019 -0.00055 2.01271 A17 2.18083 0.00001 0.00037 -0.00002 0.00037 2.18120 A18 2.08909 0.00005 -0.00003 0.00020 0.00018 2.08927 A19 2.12648 -0.00002 -0.00010 0.00010 0.00000 2.12648 A20 2.12719 -0.00001 -0.00034 -0.00011 -0.00044 2.12674 A21 2.02951 0.00003 0.00044 0.00000 0.00043 2.02994 A22 2.12716 -0.00002 -0.00034 0.00010 -0.00024 2.12692 A23 2.12642 0.00001 0.00000 -0.00012 -0.00012 2.12631 A24 2.02960 0.00001 0.00033 0.00002 0.00036 2.02996 D1 -0.93243 -0.00009 -0.04213 -0.00391 -0.04604 -0.97847 D2 1.16620 -0.00014 -0.04368 -0.00393 -0.04761 1.11859 D3 -3.06434 0.00000 -0.04297 -0.00228 -0.04525 -3.10959 D4 2.21481 -0.00014 -0.04051 -0.01280 -0.05331 2.16150 D5 -1.96975 -0.00019 -0.04205 -0.01282 -0.05488 -2.02462 D6 0.08290 -0.00005 -0.04135 -0.01118 -0.05252 0.03038 D7 3.13377 0.00003 -0.00125 0.00780 0.00654 3.14032 D8 -0.00965 -0.00005 -0.00015 0.00322 0.00307 -0.00658 D9 -0.00195 -0.00003 0.00044 -0.00146 -0.00102 -0.00296 D10 3.13782 -0.00010 0.00154 -0.00604 -0.00450 3.13332 D11 -1.11412 0.00001 -0.00457 0.00250 -0.00207 -1.11620 D12 1.02089 -0.00003 -0.00278 0.00049 -0.00229 1.01860 D13 3.06171 0.00006 -0.00203 0.00065 -0.00138 3.06033 D14 3.06177 0.00006 -0.00300 0.00190 -0.00110 3.06068 D15 -1.08640 0.00002 -0.00121 -0.00011 -0.00131 -1.08771 D16 0.95442 0.00011 -0.00045 0.00005 -0.00041 0.95401 D17 1.02119 -0.00003 -0.00363 0.00131 -0.00232 1.01887 D18 -3.12698 -0.00007 -0.00184 -0.00070 -0.00254 -3.12952 D19 -1.08616 0.00002 -0.00108 -0.00055 -0.00163 -1.08780 D20 -0.97133 -0.00003 -0.00945 0.00706 -0.00239 -0.97372 D21 2.17191 -0.00006 -0.01302 0.00930 -0.00372 2.16819 D22 -3.10257 0.00005 -0.01086 0.00912 -0.00175 -3.10432 D23 0.04067 0.00002 -0.01444 0.01136 -0.00308 0.03759 D24 1.12648 -0.00004 -0.01172 0.00874 -0.00298 1.12350 D25 -2.01347 -0.00007 -0.01530 0.01098 -0.00431 -2.01778 D26 -0.00498 -0.00003 0.00188 -0.00227 -0.00039 -0.00537 D27 3.13994 -0.00006 0.00196 -0.00303 -0.00108 3.13887 D28 3.13833 -0.00006 -0.00183 0.00006 -0.00178 3.13655 D29 0.00007 -0.00009 -0.00176 -0.00071 -0.00246 -0.00239 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.152534 0.001800 NO RMS Displacement 0.029640 0.001200 NO Predicted change in Energy=-2.250057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883457 -0.567616 -0.592601 2 6 0 1.391162 -0.562045 -0.375212 3 1 0 3.475446 -0.777545 0.282094 4 6 0 0.885690 -1.896042 0.232647 5 1 0 1.130415 0.244947 0.304874 6 1 0 0.881004 -0.374516 -1.314159 7 6 0 1.105441 -3.061805 -0.698760 8 1 0 1.387054 -2.077282 1.177550 9 1 0 -0.176645 -1.797243 0.440498 10 1 0 0.672770 -2.955896 -1.679169 11 6 0 3.478545 -0.341484 -1.743961 12 1 0 4.547267 -0.356746 -1.841549 13 1 0 2.921436 -0.136053 -2.639577 14 6 0 1.768509 -4.156324 -0.393530 15 1 0 2.218056 -4.296475 0.572401 16 1 0 1.892330 -4.957726 -1.096614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508056 0.000000 3 H 1.076853 2.196072 0.000000 4 C 2.537090 1.550659 2.821404 0.000000 5 H 2.130463 1.087079 2.558354 2.156140 0.000000 6 H 2.137229 1.084919 3.072716 2.169717 1.751344 7 C 3.064896 2.536754 3.434653 1.508248 3.455794 8 H 2.766180 2.169570 2.617736 1.084923 2.494028 9 H 3.455937 2.156181 3.795082 1.086977 2.428444 10 H 3.430984 2.819028 4.055461 2.196285 3.793582 11 C 1.315635 2.505851 2.072452 3.611998 3.171015 12 H 2.091076 3.486157 2.415726 4.480945 4.079711 13 H 2.092319 2.765964 3.042137 3.935923 3.467377 14 C 3.763185 3.614079 3.845289 2.506061 4.501790 15 H 3.962875 3.940519 3.748090 2.766353 4.677504 16 H 4.528734 4.482589 4.677714 3.486283 5.441736 6 7 8 9 10 6 H 0.000000 7 C 2.765974 0.000000 8 H 3.060084 2.137552 0.000000 9 H 2.494313 2.130908 1.751235 0.000000 10 H 2.615362 1.076859 3.072949 2.560659 0.000000 11 C 2.633067 3.758219 3.990308 4.500168 3.835586 12 H 3.704044 4.524320 4.697036 5.440415 4.668369 13 H 2.444782 3.952800 4.548973 4.673812 3.732344 14 C 3.992154 1.315597 2.633669 3.169304 2.072327 15 H 4.552865 2.092408 2.445728 3.463834 3.042142 16 H 4.698502 2.090932 3.704603 4.078238 2.415371 11 12 13 14 15 11 C 0.000000 12 H 1.073277 0.000000 13 H 1.074570 1.824522 0.000000 14 C 4.393278 4.924941 4.747267 0.000000 15 H 4.753558 5.174344 5.302891 1.074596 0.000000 16 H 4.923903 5.364013 5.166074 1.073269 1.824545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460096 -0.110096 0.469336 2 6 0 0.761586 1.074444 -0.149682 3 1 0 1.331304 -0.216361 1.533166 4 6 0 -0.760262 1.074589 0.147843 5 1 0 1.188643 1.991426 0.248448 6 1 0 0.921781 1.079438 -1.222697 7 6 0 -1.457748 -0.112126 -0.468624 8 1 0 -0.920238 1.081937 1.220881 9 1 0 -1.187641 1.990481 -0.252165 10 1 0 -1.324817 -0.223484 -1.531428 11 6 0 2.186795 -0.986240 -0.190342 12 1 0 2.663616 -1.811939 0.302391 13 1 0 2.331838 -0.917507 -1.252857 14 6 0 -2.189843 -0.983254 0.191656 15 1 0 -2.341730 -0.908019 1.252800 16 1 0 -2.666502 -1.809879 -0.299661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7499703 2.1855023 1.7834660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7451013062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666080 A.U. after 13 cycles Convg = 0.1977D-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 0.000110401 -0.000259876 0.000067401 2 6 -0.000117722 0.000198701 0.000023146 3 1 0.000020596 0.000131048 -0.000003581 4 6 0.000082140 -0.000020949 0.000035637 5 1 -0.000019345 -0.000034560 -0.000090193 6 1 -0.000069888 0.000019427 0.000011174 7 6 -0.000042323 0.000077835 -0.000100827 8 1 -0.000032372 -0.000002076 0.000043512 9 1 0.000015901 -0.000020444 0.000000510 10 1 -0.000014929 -0.000021249 0.000030684 11 6 0.000020820 -0.000142155 -0.000028142 12 1 0.000002266 0.000039843 -0.000001678 13 1 0.000010809 0.000124376 0.000000340 14 6 0.000003012 -0.000067371 0.000015607 15 1 0.000015675 -0.000001786 -0.000011602 16 1 0.000014960 -0.000020764 0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259876 RMS 0.000071743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000158614 RMS 0.000045827 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.74D-05 DEPred=-2.25D-05 R= 7.73D-01 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.0363D+00 3.7033D-01 Trust test= 7.73D-01 RLast= 1.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00236 0.00352 0.01555 0.01928 Eigenvalues --- 0.02783 0.02815 0.02927 0.03058 0.04161 Eigenvalues --- 0.04219 0.05274 0.05350 0.09042 0.09308 Eigenvalues --- 0.12690 0.12942 0.14629 0.15989 0.15999 Eigenvalues --- 0.16001 0.16015 0.16348 0.20727 0.21247 Eigenvalues --- 0.22110 0.22686 0.27710 0.28472 0.29354 Eigenvalues --- 0.36655 0.37189 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37292 0.37333 0.37451 Eigenvalues --- 0.53896 0.57876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.78152711D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71470 0.39213 -0.07200 0.00726 -0.04210 Iteration 1 RMS(Cart)= 0.00309495 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84981 0.00016 -0.00001 0.00026 0.00025 2.85006 R2 2.03496 -0.00002 -0.00002 0.00000 -0.00002 2.03494 R3 2.48619 0.00004 0.00001 0.00004 0.00005 2.48624 R4 2.93032 0.00006 0.00028 -0.00003 0.00026 2.93058 R5 2.05428 -0.00008 0.00008 -0.00024 -0.00016 2.05412 R6 2.05020 0.00003 -0.00010 0.00015 0.00006 2.05026 R7 2.85018 0.00006 0.00009 0.00000 0.00009 2.85027 R8 2.05021 0.00002 -0.00007 0.00012 0.00006 2.05026 R9 2.05409 -0.00002 -0.00007 0.00005 -0.00003 2.05406 R10 2.03497 -0.00002 0.00000 -0.00004 -0.00004 2.03493 R11 2.48612 0.00009 -0.00003 0.00014 0.00012 2.48624 R12 2.02820 0.00000 0.00001 -0.00001 0.00000 2.02820 R13 2.03064 0.00002 -0.00003 0.00006 0.00003 2.03067 R14 2.03069 0.00000 0.00001 -0.00002 -0.00002 2.03068 R15 2.02818 0.00001 -0.00002 0.00004 0.00002 2.02821 A1 2.01266 0.00002 0.00008 -0.00002 0.00006 2.01272 A2 2.18109 0.00002 -0.00010 0.00020 0.00009 2.18119 A3 2.08943 -0.00004 0.00002 -0.00018 -0.00016 2.08928 A4 1.95616 -0.00016 0.00050 -0.00114 -0.00065 1.95551 A5 1.90739 0.00004 -0.00010 0.00023 0.00014 1.90753 A6 1.91898 0.00010 -0.00016 0.00077 0.00061 1.91959 A7 1.89146 0.00006 -0.00034 0.00047 0.00013 1.89160 A8 1.91206 0.00002 0.00000 0.00001 0.00002 1.91207 A9 1.87584 -0.00005 0.00008 -0.00033 -0.00024 1.87560 A10 1.95558 0.00000 0.00038 -0.00041 -0.00003 1.95555 A11 1.91185 0.00000 0.00005 0.00014 0.00018 1.91203 A12 1.89162 0.00002 -0.00043 0.00047 0.00004 1.89166 A13 1.91919 0.00002 0.00014 0.00021 0.00035 1.91954 A14 1.90788 -0.00003 -0.00029 -0.00009 -0.00038 1.90750 A15 1.87579 -0.00002 0.00013 -0.00032 -0.00018 1.87561 A16 2.01271 0.00000 -0.00005 0.00005 0.00000 2.01272 A17 2.18120 0.00000 0.00012 -0.00006 0.00005 2.18125 A18 2.08927 -0.00001 -0.00007 0.00001 -0.00005 2.08922 A19 2.12648 0.00000 -0.00001 0.00002 0.00001 2.12649 A20 2.12674 0.00002 -0.00010 0.00015 0.00005 2.12679 A21 2.02994 -0.00002 0.00011 -0.00016 -0.00004 2.02990 A22 2.12692 0.00000 -0.00008 0.00004 -0.00004 2.12688 A23 2.12631 0.00003 -0.00004 0.00014 0.00010 2.12641 A24 2.02996 -0.00002 0.00011 -0.00018 -0.00007 2.02989 D1 -0.97847 -0.00004 -0.00429 0.00004 -0.00425 -0.98272 D2 1.11859 -0.00004 -0.00446 0.00006 -0.00440 1.11419 D3 -3.10959 -0.00002 -0.00451 0.00026 -0.00425 -3.11384 D4 2.16150 0.00003 -0.00150 0.00000 -0.00150 2.16000 D5 -2.02462 0.00003 -0.00168 0.00002 -0.00165 -2.02628 D6 0.03038 0.00005 -0.00173 0.00022 -0.00151 0.02888 D7 3.14032 -0.00007 -0.00222 0.00031 -0.00191 3.13840 D8 -0.00658 0.00007 -0.00065 0.00193 0.00128 -0.00531 D9 -0.00296 0.00000 0.00068 0.00027 0.00095 -0.00202 D10 3.13332 0.00014 0.00225 0.00189 0.00414 3.13746 D11 -1.11620 -0.00004 -0.00065 -0.00168 -0.00233 -1.11852 D12 1.01860 0.00000 -0.00018 -0.00160 -0.00178 1.01682 D13 3.06033 -0.00001 -0.00024 -0.00163 -0.00187 3.05846 D14 3.06068 -0.00003 -0.00061 -0.00157 -0.00218 3.05849 D15 -1.08771 0.00000 -0.00014 -0.00149 -0.00163 -1.08934 D16 0.95401 -0.00001 -0.00020 -0.00152 -0.00172 0.95229 D17 1.01887 -0.00001 -0.00052 -0.00146 -0.00198 1.01689 D18 -3.12952 0.00002 -0.00005 -0.00137 -0.00143 -3.13095 D19 -1.08780 0.00001 -0.00011 -0.00141 -0.00152 -1.08932 D20 -0.97372 -0.00001 -0.00214 -0.00153 -0.00367 -0.97739 D21 2.16819 0.00001 -0.00198 -0.00123 -0.00321 2.16498 D22 -3.10432 -0.00003 -0.00256 -0.00157 -0.00413 -3.10845 D23 0.03759 -0.00002 -0.00239 -0.00127 -0.00367 0.03392 D24 1.12350 -0.00001 -0.00263 -0.00126 -0.00389 1.11961 D25 -2.01778 0.00001 -0.00247 -0.00096 -0.00343 -2.02120 D26 -0.00537 -0.00002 -0.00017 -0.00043 -0.00060 -0.00598 D27 3.13887 -0.00001 0.00056 -0.00082 -0.00026 3.13861 D28 3.13655 -0.00001 0.00000 -0.00012 -0.00012 3.13643 D29 -0.00239 0.00001 0.00073 -0.00051 0.00022 -0.00218 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011690 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-1.097246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883341 -0.567849 -0.591731 2 6 0 1.390732 -0.561987 -0.375602 3 1 0 3.474761 -0.773002 0.284467 4 6 0 0.885547 -1.895887 0.233052 5 1 0 1.129355 0.245420 0.303615 6 1 0 0.880790 -0.375272 -1.314863 7 6 0 1.103582 -3.061772 -0.698682 8 1 0 1.387658 -2.077185 1.177583 9 1 0 -0.176548 -1.796879 0.441956 10 1 0 0.666584 -2.957216 -1.677295 11 6 0 3.479493 -0.344357 -1.743085 12 1 0 4.548362 -0.358003 -1.839278 13 1 0 2.923270 -0.139967 -2.639505 14 6 0 1.769607 -4.155156 -0.395558 15 1 0 2.223574 -4.293911 0.568496 16 1 0 1.891828 -4.956826 -1.098636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508187 0.000000 3 H 1.076842 2.196224 0.000000 4 C 2.536757 1.550795 2.822684 0.000000 5 H 2.130615 1.086995 2.557046 2.156297 0.000000 6 H 2.137806 1.084948 3.073228 2.169870 1.751146 7 C 3.065719 2.536881 3.439119 1.508296 3.455833 8 H 2.765074 2.169843 2.618120 1.084953 2.495002 9 H 3.455712 2.156323 3.795417 1.086963 2.428067 10 H 3.435336 2.820624 4.062654 2.196313 3.794079 11 C 1.315660 2.506052 2.072372 3.611222 3.171745 12 H 2.091101 3.486343 2.415602 4.480609 4.079917 13 H 2.092381 2.766230 3.042119 3.935373 3.468228 14 C 3.761337 3.613144 3.848240 2.506194 4.501537 15 H 3.957898 3.938554 3.747391 2.766470 4.676858 16 H 4.528042 4.482018 4.682204 3.486450 5.441602 6 7 8 9 10 6 H 0.000000 7 C 2.765249 0.000000 8 H 3.060345 2.137869 0.000000 9 H 2.495065 2.130668 1.751131 0.000000 10 H 2.616042 1.076839 3.073228 2.559000 0.000000 11 C 2.633930 3.757669 3.988579 4.500096 3.839768 12 H 3.704915 4.525244 4.695433 5.440512 4.674436 13 H 2.445765 3.951582 4.547645 4.674359 3.735689 14 C 3.990319 1.315660 2.634126 3.170239 2.072335 15 H 4.550368 2.092436 2.446143 3.465800 3.042130 16 H 4.696763 2.091057 3.705089 4.078831 2.415472 11 12 13 14 15 11 C 0.000000 12 H 1.073276 0.000000 13 H 1.074583 1.824508 0.000000 14 C 4.388819 4.921807 4.742150 0.000000 15 H 4.745494 5.166564 5.294913 1.074588 0.000000 16 H 4.920453 5.362359 5.161422 1.073280 1.824511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460215 -0.109543 0.468840 2 6 0 0.761399 1.074850 -0.150431 3 1 0 1.335846 -0.212716 1.533488 4 6 0 -0.760186 1.074833 0.149140 5 1 0 1.188894 1.992006 0.246598 6 1 0 0.920190 1.079550 -1.223686 7 6 0 -1.458729 -0.110771 -0.468386 8 1 0 -0.918935 1.081015 1.222398 9 1 0 -1.188017 1.991231 -0.249186 10 1 0 -1.330121 -0.218396 -1.532086 11 6 0 2.184718 -0.987384 -0.191049 12 1 0 2.663230 -1.811803 0.302185 13 1 0 2.328566 -0.919784 -1.253813 14 6 0 -2.187358 -0.984865 0.191933 15 1 0 -2.334818 -0.913451 1.253956 16 1 0 -2.665194 -1.810376 -0.300141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7428975 2.1876254 1.7844015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7479087715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666839 A.U. after 9 cycles Convg = 0.2452D-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 0.000062599 0.000046433 0.000013711 2 6 -0.000043885 0.000022198 0.000031866 3 1 -0.000007381 -0.000034614 -0.000016591 4 6 0.000001715 -0.000011078 0.000002788 5 1 0.000003029 -0.000006188 -0.000034852 6 1 -0.000000170 -0.000015171 0.000001670 7 6 -0.000004890 -0.000009087 -0.000016692 8 1 -0.000005229 -0.000000816 -0.000006235 9 1 0.000000357 -0.000005689 0.000009153 10 1 -0.000009118 -0.000002463 0.000014426 11 6 -0.000006415 0.000066056 0.000028820 12 1 0.000003082 -0.000026740 -0.000012086 13 1 0.000006824 -0.000024161 -0.000016505 14 6 -0.000009904 0.000013548 -0.000002915 15 1 -0.000001423 -0.000007759 0.000000622 16 1 0.000010808 -0.000004470 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066056 RMS 0.000021028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058378 RMS 0.000012913 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.58D-07 DEPred=-1.10D-06 R= 6.91D-01 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.0363D+00 4.2420D-02 Trust test= 6.91D-01 RLast= 1.41D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00230 0.00352 0.01690 0.01934 Eigenvalues --- 0.02797 0.02912 0.03015 0.04037 0.04238 Eigenvalues --- 0.04475 0.05295 0.05350 0.09050 0.09322 Eigenvalues --- 0.12675 0.12923 0.14653 0.15991 0.15993 Eigenvalues --- 0.16001 0.16036 0.16363 0.20770 0.21115 Eigenvalues --- 0.22140 0.22594 0.27753 0.28435 0.29441 Eigenvalues --- 0.36649 0.37189 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37237 0.37298 0.37351 0.37427 Eigenvalues --- 0.53905 0.57835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.01790398D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94932 0.02406 -0.00188 0.03068 -0.00218 Iteration 1 RMS(Cart)= 0.00183080 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85006 0.00006 0.00011 0.00013 0.00025 2.85031 R2 2.03494 -0.00001 -0.00001 -0.00003 -0.00004 2.03490 R3 2.48624 0.00000 -0.00001 0.00002 0.00001 2.48625 R4 2.93058 0.00003 -0.00002 0.00002 0.00000 2.93058 R5 2.05412 -0.00003 0.00000 -0.00006 -0.00006 2.05406 R6 2.05026 0.00000 0.00001 -0.00001 0.00000 2.05025 R7 2.85027 0.00001 0.00005 -0.00003 0.00003 2.85029 R8 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05025 R9 2.05406 0.00000 0.00000 0.00001 0.00000 2.05407 R10 2.03493 -0.00001 0.00000 -0.00003 -0.00003 2.03490 R11 2.48624 0.00000 -0.00001 0.00002 0.00001 2.48624 R12 2.02820 0.00000 0.00000 0.00001 0.00001 2.02821 R13 2.03067 0.00001 0.00001 0.00001 0.00002 2.03069 R14 2.03068 0.00000 0.00001 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 A1 2.01272 -0.00001 0.00004 -0.00005 -0.00001 2.01272 A2 2.18119 0.00001 -0.00003 0.00007 0.00004 2.18123 A3 2.08928 -0.00001 -0.00001 -0.00003 -0.00003 2.08924 A4 1.95551 0.00001 0.00021 -0.00027 -0.00005 1.95546 A5 1.90753 -0.00001 -0.00013 0.00020 0.00007 1.90760 A6 1.91959 0.00000 -0.00005 0.00006 0.00001 1.91960 A7 1.89160 0.00001 0.00001 0.00014 0.00015 1.89175 A8 1.91207 -0.00001 0.00001 -0.00011 -0.00010 1.91198 A9 1.87560 0.00000 -0.00006 -0.00002 -0.00008 1.87552 A10 1.95555 0.00002 0.00008 -0.00006 0.00002 1.95557 A11 1.91203 -0.00001 0.00002 -0.00003 -0.00001 1.91202 A12 1.89166 0.00000 0.00000 0.00008 0.00009 1.89175 A13 1.91954 0.00000 -0.00003 0.00005 0.00001 1.91956 A14 1.90750 -0.00001 -0.00003 -0.00002 -0.00005 1.90746 A15 1.87561 0.00000 -0.00005 -0.00002 -0.00007 1.87554 A16 2.01272 0.00000 0.00003 -0.00005 -0.00001 2.01270 A17 2.18125 0.00000 -0.00002 0.00000 -0.00003 2.18123 A18 2.08922 0.00001 -0.00001 0.00005 0.00004 2.08926 A19 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A20 2.12679 0.00001 0.00002 0.00007 0.00009 2.12689 A21 2.02990 -0.00001 -0.00002 -0.00007 -0.00009 2.02981 A22 2.12688 0.00000 0.00001 0.00000 0.00002 2.12690 A23 2.12641 0.00001 0.00000 0.00006 0.00006 2.12647 A24 2.02989 -0.00001 -0.00002 -0.00006 -0.00008 2.02981 D1 -0.98272 0.00001 0.00326 0.00017 0.00343 -0.97929 D2 1.11419 0.00002 0.00332 0.00031 0.00363 1.11782 D3 -3.11384 0.00002 0.00314 0.00044 0.00358 -3.11027 D4 2.16000 0.00000 0.00295 0.00023 0.00318 2.16318 D5 -2.02628 0.00001 0.00301 0.00037 0.00338 -2.02290 D6 0.02888 0.00000 0.00282 0.00051 0.00333 0.03221 D7 3.13840 0.00003 0.00031 0.00017 0.00048 3.13888 D8 -0.00531 -0.00001 0.00008 -0.00073 -0.00066 -0.00596 D9 -0.00202 0.00002 -0.00002 0.00024 0.00022 -0.00180 D10 3.13746 -0.00003 -0.00025 -0.00067 -0.00091 3.13655 D11 -1.11852 -0.00001 0.00003 -0.00134 -0.00132 -1.11984 D12 1.01682 0.00000 0.00005 -0.00135 -0.00129 1.01553 D13 3.05846 -0.00001 0.00001 -0.00134 -0.00133 3.05712 D14 3.05849 -0.00001 0.00005 -0.00152 -0.00147 3.05703 D15 -1.08934 0.00000 0.00008 -0.00152 -0.00144 -1.09079 D16 0.95229 -0.00001 0.00003 -0.00151 -0.00148 0.95081 D17 1.01689 -0.00001 0.00012 -0.00152 -0.00141 1.01548 D18 -3.13095 0.00000 0.00014 -0.00152 -0.00138 -3.13233 D19 -1.08932 0.00000 0.00009 -0.00152 -0.00142 -1.09074 D20 -0.97739 -0.00001 0.00019 -0.00178 -0.00159 -0.97897 D21 2.16498 0.00000 0.00029 -0.00185 -0.00157 2.16342 D22 -3.10845 -0.00001 0.00013 -0.00173 -0.00160 -3.11005 D23 0.03392 0.00000 0.00023 -0.00181 -0.00158 0.03234 D24 1.11961 0.00000 0.00023 -0.00172 -0.00149 1.11812 D25 -2.02120 0.00000 0.00033 -0.00180 -0.00147 -2.02268 D26 -0.00598 0.00000 0.00014 -0.00020 -0.00006 -0.00603 D27 3.13861 0.00000 -0.00005 0.00031 0.00026 3.13887 D28 3.13643 0.00001 0.00024 -0.00028 -0.00004 3.13639 D29 -0.00218 0.00001 0.00006 0.00023 0.00029 -0.00189 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006317 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-1.715484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883538 -0.568442 -0.591997 2 6 0 1.390708 -0.562488 -0.376478 3 1 0 3.474476 -0.775992 0.283938 4 6 0 0.885441 -1.895883 0.233213 5 1 0 1.128905 0.245619 0.301689 6 1 0 0.881133 -0.376841 -1.316147 7 6 0 1.102317 -3.062353 -0.698085 8 1 0 1.388158 -2.076884 1.177471 9 1 0 -0.176461 -1.796430 0.442894 10 1 0 0.663338 -2.958768 -1.675898 11 6 0 3.480321 -0.342638 -1.742578 12 1 0 4.549224 -0.356916 -1.838381 13 1 0 2.924665 -0.136624 -2.638991 14 6 0 1.769552 -4.155128 -0.395412 15 1 0 2.225515 -4.292878 0.567845 16 1 0 1.891106 -4.957205 -1.098149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508319 0.000000 3 H 1.076823 2.196321 0.000000 4 C 2.536821 1.550794 2.821318 0.000000 5 H 2.130753 1.086962 2.558458 2.156385 0.000000 6 H 2.137926 1.084946 3.073276 2.169798 1.751068 7 C 3.066527 2.536912 3.437871 1.508311 3.455854 8 H 2.764521 2.169830 2.615999 1.084947 2.495642 9 H 3.455799 2.156387 3.794194 1.086965 2.427733 10 H 3.437700 2.821297 4.062999 2.196305 3.794166 11 C 1.315665 2.506202 2.072341 3.612440 3.170841 12 H 2.091107 3.486495 2.415563 4.481432 4.079403 13 H 2.092448 2.766468 3.042136 3.937382 3.466765 14 C 3.760841 3.612609 3.845367 2.506194 4.501439 15 H 3.955964 3.937571 3.742860 2.766472 4.676682 16 H 4.527951 4.481601 4.679719 3.486484 5.441495 6 7 8 9 10 6 H 0.000000 7 C 2.764579 0.000000 8 H 3.060287 2.137888 0.000000 9 H 2.495589 2.130649 1.751083 0.000000 10 H 2.615952 1.076824 3.073239 2.558431 0.000000 11 C 2.634159 3.760681 3.988916 4.501318 3.844994 12 H 3.705134 4.527784 4.695317 5.441371 4.679331 13 H 2.446149 3.955749 4.548719 4.676532 3.742411 14 C 3.989047 1.315664 2.634107 3.170674 2.072348 15 H 4.548862 2.092450 2.446108 3.466606 3.042142 16 H 4.695456 2.091101 3.705084 4.079233 2.415565 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074593 1.824471 0.000000 14 C 4.390520 4.922921 4.745135 0.000000 15 H 4.745207 5.165399 5.295947 1.074589 0.000000 16 H 4.922918 5.364345 5.165311 1.073285 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459945 -0.110026 0.468542 2 6 0 0.760763 1.074564 -0.150263 3 1 0 1.333464 -0.215154 1.532730 4 6 0 -0.760639 1.074518 0.150229 5 1 0 1.188610 1.991673 0.246404 6 1 0 0.918802 1.079285 -1.223627 7 6 0 -1.459900 -0.110040 -0.468525 8 1 0 -0.918724 1.079267 1.223586 9 1 0 -1.188556 1.991566 -0.246513 10 1 0 -1.333229 -0.215339 -1.532675 11 6 0 2.186831 -0.985945 -0.191289 12 1 0 2.665064 -1.810769 0.301553 13 1 0 2.332230 -0.916950 -1.253762 14 6 0 -2.186987 -0.985785 0.191314 15 1 0 -2.332462 -0.916698 1.253767 16 1 0 -2.665275 -1.810594 -0.301508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451783 2.1863383 1.7837705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7356385286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667014 A.U. after 9 cycles Convg = 0.1975D-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 -0.000001569 0.000031550 -0.000009421 2 6 0.000002514 -0.000009593 -0.000005691 3 1 -0.000003490 -0.000003387 0.000003597 4 6 -0.000014399 -0.000010218 0.000009529 5 1 0.000011113 -0.000000790 -0.000000939 6 1 0.000008486 0.000001241 -0.000003316 7 6 0.000003893 -0.000006313 0.000006082 8 1 0.000000055 -0.000001167 -0.000002532 9 1 0.000002391 0.000000077 0.000001760 10 1 -0.000005392 0.000000089 0.000000891 11 6 -0.000010784 -0.000024165 0.000000548 12 1 0.000001773 0.000004251 0.000000936 13 1 0.000002336 0.000008581 0.000003524 14 6 0.000018231 0.000017780 -0.000012311 15 1 -0.000011139 -0.000005704 0.000004751 16 1 -0.000004020 -0.000002232 0.000002591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031550 RMS 0.000008928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015312 RMS 0.000005185 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.76D-07 DEPred=-1.72D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00204 0.00344 0.01712 0.01930 Eigenvalues --- 0.02875 0.02976 0.03112 0.04136 0.04301 Eigenvalues --- 0.04544 0.05324 0.05354 0.09143 0.09341 Eigenvalues --- 0.12684 0.12949 0.14624 0.15977 0.15994 Eigenvalues --- 0.16001 0.16091 0.16333 0.20792 0.21395 Eigenvalues --- 0.22288 0.22701 0.28172 0.28664 0.29328 Eigenvalues --- 0.36607 0.37197 0.37211 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37303 0.37345 0.37424 Eigenvalues --- 0.53910 0.58010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.52543117D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85513 0.16249 -0.01730 -0.01603 0.01571 Iteration 1 RMS(Cart)= 0.00016822 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R2 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R3 2.48625 -0.00001 0.00000 -0.00002 -0.00002 2.48622 R4 2.93058 0.00001 0.00001 0.00003 0.00004 2.93062 R5 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R6 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R7 2.85029 0.00000 0.00001 -0.00003 -0.00002 2.85028 R8 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R9 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R10 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R11 2.48624 -0.00001 0.00000 -0.00002 -0.00002 2.48622 R12 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R13 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 A1 2.01272 -0.00001 0.00001 -0.00005 -0.00004 2.01267 A2 2.18123 0.00000 -0.00001 0.00003 0.00002 2.18124 A3 2.08924 0.00000 0.00000 0.00003 0.00002 2.08927 A4 1.95546 0.00002 0.00005 0.00000 0.00005 1.95551 A5 1.90760 -0.00001 -0.00007 -0.00001 -0.00008 1.90752 A6 1.91960 -0.00001 0.00002 -0.00008 -0.00006 1.91954 A7 1.89175 0.00000 -0.00001 0.00003 0.00002 1.89177 A8 1.91198 0.00000 0.00003 0.00001 0.00004 1.91202 A9 1.87552 0.00000 -0.00002 0.00005 0.00002 1.87554 A10 1.95557 -0.00001 0.00001 -0.00005 -0.00004 1.95554 A11 1.91202 0.00000 0.00002 -0.00002 0.00000 1.91202 A12 1.89175 0.00000 -0.00001 0.00003 0.00002 1.89177 A13 1.91956 0.00000 0.00001 -0.00002 -0.00002 1.91954 A14 1.90746 0.00000 -0.00002 0.00005 0.00004 1.90750 A15 1.87554 0.00000 -0.00002 0.00002 0.00000 1.87554 A16 2.01270 0.00000 0.00002 -0.00003 -0.00001 2.01269 A17 2.18123 0.00000 -0.00001 0.00000 0.00000 2.18123 A18 2.08926 0.00000 -0.00001 0.00002 0.00001 2.08927 A19 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A20 2.12689 0.00000 0.00000 0.00002 0.00002 2.12691 A21 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02980 D1 -0.97929 0.00000 0.00024 -0.00002 0.00022 -0.97907 D2 1.11782 0.00000 0.00022 0.00001 0.00023 1.11805 D3 -3.11027 0.00000 0.00016 0.00002 0.00018 -3.11009 D4 2.16318 0.00000 0.00015 -0.00008 0.00007 2.16325 D5 -2.02290 0.00000 0.00012 -0.00004 0.00008 -2.02282 D6 0.03221 -0.00001 0.00007 -0.00004 0.00003 0.03224 D7 3.13888 0.00000 0.00008 -0.00014 -0.00007 3.13882 D8 -0.00596 0.00001 0.00021 0.00005 0.00027 -0.00569 D9 -0.00180 -0.00001 -0.00002 -0.00020 -0.00022 -0.00202 D10 3.13655 0.00001 0.00012 0.00000 0.00011 3.13666 D11 -1.11984 0.00000 0.00015 -0.00032 -0.00016 -1.12000 D12 1.01553 0.00000 0.00019 -0.00040 -0.00021 1.01532 D13 3.05712 0.00000 0.00017 -0.00037 -0.00020 3.05692 D14 3.05703 0.00000 0.00021 -0.00033 -0.00011 3.05691 D15 -1.09079 0.00000 0.00024 -0.00041 -0.00016 -1.09095 D16 0.95081 0.00000 0.00023 -0.00038 -0.00015 0.95065 D17 1.01548 0.00000 0.00023 -0.00041 -0.00018 1.01531 D18 -3.13233 0.00000 0.00026 -0.00049 -0.00022 -3.13255 D19 -1.09074 0.00000 0.00025 -0.00046 -0.00021 -1.09095 D20 -0.97897 0.00000 0.00003 -0.00033 -0.00030 -0.97927 D21 2.16342 0.00000 0.00006 -0.00033 -0.00027 2.16315 D22 -3.11005 0.00000 -0.00001 -0.00025 -0.00026 -3.11031 D23 0.03234 0.00000 0.00002 -0.00025 -0.00022 0.03212 D24 1.11812 0.00000 0.00002 -0.00029 -0.00027 1.11785 D25 -2.02268 0.00000 0.00005 -0.00028 -0.00024 -2.02291 D26 -0.00603 0.00001 0.00007 0.00027 0.00034 -0.00570 D27 3.13887 0.00000 -0.00006 -0.00005 -0.00011 3.13876 D28 3.13639 0.00001 0.00009 0.00028 0.00037 3.13676 D29 -0.00189 0.00000 -0.00004 -0.00004 -0.00008 -0.00197 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.196323D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3157 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,5) 1.087 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,9) 1.087 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.9751 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.7048 -DE/DX = 0.0 ! ! A4 A(1,2,4) 112.0396 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.2972 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.9851 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.3892 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.5483 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.4593 -DE/DX = 0.0 ! ! A10 A(2,4,7) 112.0462 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.5508 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.3892 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.9826 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.2894 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.4603 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.3193 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.9752 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.7055 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8384 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8617 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2996 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8377 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -56.1092 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 64.0462 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -178.2051 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 123.9412 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -115.9034 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 1.8453 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.8447 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.3416 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.103 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.7108 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) -64.1622 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 58.1857 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) 175.1603 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) 175.1547 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) -62.4974 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) 54.4771 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) 58.1828 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -179.4693 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -62.4947 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -56.0911 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 123.9547 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) -178.1928 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) 1.853 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 64.0633 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -115.8909 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) -0.3457 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 179.8441 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.702 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.1083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883538 -0.568442 -0.591997 2 6 0 1.390708 -0.562488 -0.376478 3 1 0 3.474476 -0.775992 0.283938 4 6 0 0.885441 -1.895883 0.233213 5 1 0 1.128905 0.245619 0.301689 6 1 0 0.881133 -0.376841 -1.316147 7 6 0 1.102317 -3.062353 -0.698085 8 1 0 1.388158 -2.076884 1.177471 9 1 0 -0.176461 -1.796430 0.442894 10 1 0 0.663338 -2.958768 -1.675898 11 6 0 3.480321 -0.342638 -1.742578 12 1 0 4.549224 -0.356916 -1.838381 13 1 0 2.924665 -0.136624 -2.638991 14 6 0 1.769552 -4.155128 -0.395412 15 1 0 2.225515 -4.292878 0.567845 16 1 0 1.891106 -4.957205 -1.098149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508319 0.000000 3 H 1.076823 2.196321 0.000000 4 C 2.536821 1.550794 2.821318 0.000000 5 H 2.130753 1.086962 2.558458 2.156385 0.000000 6 H 2.137926 1.084946 3.073276 2.169798 1.751068 7 C 3.066527 2.536912 3.437871 1.508311 3.455854 8 H 2.764521 2.169830 2.615999 1.084947 2.495642 9 H 3.455799 2.156387 3.794194 1.086965 2.427733 10 H 3.437700 2.821297 4.062999 2.196305 3.794166 11 C 1.315665 2.506202 2.072341 3.612440 3.170841 12 H 2.091107 3.486495 2.415563 4.481432 4.079403 13 H 2.092448 2.766468 3.042136 3.937382 3.466765 14 C 3.760841 3.612609 3.845367 2.506194 4.501439 15 H 3.955964 3.937571 3.742860 2.766472 4.676682 16 H 4.527951 4.481601 4.679719 3.486484 5.441495 6 7 8 9 10 6 H 0.000000 7 C 2.764579 0.000000 8 H 3.060287 2.137888 0.000000 9 H 2.495589 2.130649 1.751083 0.000000 10 H 2.615952 1.076824 3.073239 2.558431 0.000000 11 C 2.634159 3.760681 3.988916 4.501318 3.844994 12 H 3.705134 4.527784 4.695317 5.441371 4.679331 13 H 2.446149 3.955749 4.548719 4.676532 3.742411 14 C 3.989047 1.315664 2.634107 3.170674 2.072348 15 H 4.548862 2.092450 2.446108 3.466606 3.042142 16 H 4.695456 2.091101 3.705084 4.079233 2.415565 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074593 1.824471 0.000000 14 C 4.390520 4.922921 4.745135 0.000000 15 H 4.745207 5.165399 5.295947 1.074589 0.000000 16 H 4.922918 5.364345 5.165311 1.073285 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459945 -0.110026 0.468542 2 6 0 0.760763 1.074564 -0.150263 3 1 0 1.333464 -0.215154 1.532730 4 6 0 -0.760639 1.074518 0.150229 5 1 0 1.188610 1.991673 0.246404 6 1 0 0.918802 1.079285 -1.223627 7 6 0 -1.459900 -0.110040 -0.468525 8 1 0 -0.918724 1.079267 1.223586 9 1 0 -1.188556 1.991566 -0.246513 10 1 0 -1.333229 -0.215339 -1.532675 11 6 0 2.186831 -0.985945 -0.191289 12 1 0 2.665064 -1.810769 0.301553 13 1 0 2.332230 -0.916950 -1.253762 14 6 0 -2.186987 -0.985785 0.191314 15 1 0 -2.332462 -0.916698 1.253767 16 1 0 -2.665275 -1.810594 -0.301508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451783 2.1863383 1.7837705 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35708 0.36484 0.37661 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44020 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90495 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12180 1.12276 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48699 1.62136 1.62820 1.65839 Alpha virt. eigenvalues -- 1.72971 1.76958 1.97846 2.18685 2.25554 Alpha virt. eigenvalues -- 2.49058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266731 0.267089 0.398151 -0.090311 -0.048803 -0.050522 2 C 0.267089 5.458620 -0.041258 0.248405 0.387704 0.391221 3 H 0.398151 -0.041258 0.461015 -0.000404 -0.000154 0.002267 4 C -0.090311 0.248405 -0.000404 5.458668 -0.045028 -0.041205 5 H -0.048803 0.387704 -0.000154 -0.045028 0.503801 -0.023226 6 H -0.050522 0.391221 0.002267 -0.041205 -0.023226 0.501011 7 C 0.001763 -0.090282 0.000186 0.267076 0.003922 -0.001257 8 H -0.001258 -0.041199 0.001945 0.391222 -0.001295 0.002908 9 H 0.003923 -0.045028 -0.000024 0.387701 -0.001408 -0.001295 10 H 0.000186 -0.000404 0.000019 -0.041261 -0.000024 0.001946 11 C 0.549007 -0.078342 -0.040206 0.000848 0.000532 0.001954 12 H -0.051145 0.002630 -0.002165 -0.000071 -0.000064 0.000056 13 H -0.055068 -0.001964 0.002328 0.000001 0.000080 0.002358 14 C 0.000695 0.000848 0.000060 -0.078345 -0.000049 0.000080 15 H 0.000027 0.000001 0.000028 -0.001964 0.000000 0.000004 16 H 0.000006 -0.000071 0.000001 0.002631 0.000001 0.000001 7 8 9 10 11 12 1 C 0.001763 -0.001258 0.003923 0.000186 0.549007 -0.051145 2 C -0.090282 -0.041199 -0.045028 -0.000404 -0.078342 0.002630 3 H 0.000186 0.001945 -0.000024 0.000019 -0.040206 -0.002165 4 C 0.267076 0.391222 0.387701 -0.041261 0.000848 -0.000071 5 H 0.003922 -0.001295 -0.001408 -0.000024 0.000532 -0.000064 6 H -0.001257 0.002908 -0.001295 0.001946 0.001954 0.000056 7 C 5.266725 -0.050528 -0.048821 0.398151 0.000696 0.000006 8 H -0.050528 0.501012 -0.023224 0.002267 0.000080 0.000001 9 H -0.048821 -0.023224 0.503821 -0.000153 -0.000049 0.000001 10 H 0.398151 0.002267 -0.000153 0.461018 0.000060 0.000001 11 C 0.000696 0.000080 -0.000049 0.000060 5.187662 0.396373 12 H 0.000006 0.000001 0.000001 0.000001 0.396373 0.467184 13 H 0.000027 0.000004 0.000000 0.000028 0.399977 -0.021817 14 C 0.549012 0.001954 0.000532 -0.040205 -0.000064 0.000004 15 H -0.055067 0.002358 0.000080 0.002328 0.000000 0.000000 16 H -0.051147 0.000056 -0.000064 -0.002165 0.000004 0.000000 13 14 15 16 1 C -0.055068 0.000695 0.000027 0.000006 2 C -0.001964 0.000848 0.000001 -0.000071 3 H 0.002328 0.000060 0.000028 0.000001 4 C 0.000001 -0.078345 -0.001964 0.002631 5 H 0.000080 -0.000049 0.000000 0.000001 6 H 0.002358 0.000080 0.000004 0.000001 7 C 0.000027 0.549012 -0.055067 -0.051147 8 H 0.000004 0.001954 0.002358 0.000056 9 H 0.000000 0.000532 0.000080 -0.000064 10 H 0.000028 -0.040205 0.002328 -0.002165 11 C 0.399977 -0.000064 0.000000 0.000004 12 H -0.021817 0.000004 0.000000 0.000000 13 H 0.472003 0.000000 0.000000 0.000000 14 C 0.000000 5.187663 0.399978 0.396373 15 H 0.000000 0.399978 0.472000 -0.021818 16 H 0.000000 0.396373 -0.021818 0.467187 Mulliken atomic charges: 1 1 C -0.190471 2 C -0.457971 3 H 0.218212 4 C -0.457962 5 H 0.224012 6 H 0.213699 7 C -0.190463 8 H 0.213697 9 H 0.224010 10 H 0.218208 11 C -0.418532 12 H 0.209006 13 H 0.202044 14 C -0.418537 15 H 0.202045 16 H 0.209004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 2 C -0.020261 4 C -0.020255 7 C 0.027746 11 C -0.007483 14 C -0.007489 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3803 Z= 0.0000 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7353 YY= -38.3906 ZZ= -36.3681 XY= 0.0001 XZ= -0.6200 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9040 YY= 0.4408 ZZ= 2.4632 XY= 0.0001 XZ= -0.6200 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 1.2394 ZZZ= 0.0003 XYY= 0.0012 XXY= -8.2186 XXZ= 0.0014 XZZ= 0.0005 YZZ= -0.8676 YYZ= -0.0004 XYZ= -0.3105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2566 YYYY= -250.2749 ZZZZ= -92.9453 XXXY= 0.0036 XXXZ= -8.4583 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= -3.2519 ZZZY= 0.0008 XXYY= -136.6753 XXZZ= -121.0391 YYZZ= -59.6657 XXYZ= 0.0003 YYXZ= 3.8726 ZZXY= -0.0002 N-N= 2.187356385286D+02 E-N=-9.757222191281D+02 KE= 2.312792292946D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,2.8835378121,-0.56844 24806,-0.5919974571|C,1.3907078004,-0.5624875784,-0.3764783604|H,3.474 4763425,-0.7759916408,0.2839376345|C,0.8854408681,-1.8958830967,0.2332 125385|H,1.1289050826,0.2456190189,0.301688641|H,0.8811328514,-0.37684 0599,-1.316146832|C,1.1023169397,-3.0623525096,-0.6980849741|H,1.38815 76151,-2.0768843234,1.177471287|H,-0.1764612491,-1.7964302717,0.442893 718|H,0.6633384715,-2.9587682647,-1.6758976192|C,3.4803214043,-0.34263 79179,-1.7425783056|H,4.5492239916,-0.3569159056,-1.8383814216|H,2.924 664914,-0.1366239915,-2.6389905204|C,1.7695516585,-4.1551276891,-0.395 4118688|H,2.2255154129,-4.2928784213,0.5678450354|H,1.8911056944,-4.95 72046886,-1.0981485154||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691 667|RMSD=1.975e-009|RMSF=8.928e-006|Dipole=-0.1079624,0.0740815,0.0724 196|Quadrupole=0.0660745,-1.5082713,1.4421968,-1.1857627,0.8223573,0.1 092206|PG=C01 [X(C6H10)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:24:08 2014.