Entering Link 1 = C:\G09W\l1.exe PID= 2660. 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 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_4.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; ---------------------------- 1,5-hexadiene React_Gauche_4 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.35246 -0.40232 -0.3166 H -0.77241 -1.17476 -0.78847 C -2.53828 -0.68314 0.18104 H -2.95525 -1.67076 0.12541 H -3.14359 0.06212 0.66415 C -0.70265 0.95793 -0.26257 H -1.36249 1.65955 0.2356 H -0.53598 1.32532 -1.27212 C 0.65991 0.91658 0.48203 H 1.0102 1.9366 0.61529 H 0.51579 0.48331 1.46476 C 1.69731 0.13556 -0.28714 H 1.45244 -0.89706 -0.47211 C 2.8407 0.62219 -0.72184 H 3.11912 1.64668 -0.55641 H 3.54394 0.01835 -1.26324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 estimate D2E/DX2 ! ! R2 R(1,3) 1.3163 estimate D2E/DX2 ! ! R3 R(1,6) 1.5085 estimate D2E/DX2 ! ! R4 R(3,4) 1.0735 estimate D2E/DX2 ! ! R5 R(3,5) 1.0748 estimate D2E/DX2 ! ! R6 R(6,7) 1.0844 estimate D2E/DX2 ! ! R7 R(6,8) 1.0872 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5092 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9142 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5445 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.5349 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.7768 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.962 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2612 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.7426 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.7254 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.7804 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5323 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.316 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6419 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4554 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.1902 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8658 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8761 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0669 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2851 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2971 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0289 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6732 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7805 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8437 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3755 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.4108 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6706 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.4441 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.6373 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.6158 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 62.435 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -58.1589 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -0.5445 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -118.4936 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 120.9124 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -171.9665 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -54.6571 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 67.7017 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -50.2635 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 67.0459 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -170.5953 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 66.8099 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -175.8807 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -53.522 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.3297 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 179.696 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.0257 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 61.4015 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -118.2689 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3471 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8483 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.996 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1914 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 -1.352456 -0.402316 -0.316603 2 1 0 -0.772411 -1.174762 -0.788465 3 6 0 -2.538276 -0.683139 0.181043 4 1 0 -2.955254 -1.670765 0.125413 5 1 0 -3.143590 0.062120 0.664146 6 6 0 -0.702652 0.957926 -0.262571 7 1 0 -1.362489 1.659551 0.235599 8 1 0 -0.535980 1.325320 -1.272119 9 6 0 0.659910 0.916584 0.482027 10 1 0 1.010199 1.936604 0.615292 11 1 0 0.515786 0.483312 1.464760 12 6 0 1.697309 0.135564 -0.287136 13 1 0 1.452436 -0.897057 -0.472107 14 6 0 2.840696 0.622185 -0.721840 15 1 0 3.119119 1.646682 -0.556408 16 1 0 3.543943 0.018347 -1.263244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 C 1.316313 2.073625 0.000000 4 H 2.091244 2.417850 1.073486 0.000000 5 H 2.094214 3.043427 1.074805 1.824444 0.000000 6 C 1.508451 2.197679 2.501879 3.483499 2.760335 7 H 2.134554 3.070868 2.621764 3.693243 2.430588 8 H 2.136439 2.557388 3.186656 4.096647 3.484886 9 C 2.535138 2.835388 3.588607 4.459928 3.902549 10 H 3.452697 3.850822 4.432076 5.383114 4.557416 11 H 2.729088 3.079884 3.512240 4.299072 3.769539 12 C 3.096975 2.840387 4.339314 5.007930 4.934029 13 H 2.852433 2.264320 4.049463 4.514797 4.830585 14 C 4.335475 4.035839 5.608244 6.290349 6.168169 15 H 4.924519 4.812318 6.162631 6.954736 6.574353 16 H 5.004779 4.503313 6.290583 6.857188 6.959874 6 7 8 9 10 6 C 0.000000 7 H 1.084359 0.000000 8 H 1.087173 1.751583 0.000000 9 C 1.553291 2.168599 2.162001 0.000000 10 H 2.159239 2.418796 2.515284 1.086694 0.000000 11 H 2.166454 2.534224 3.050524 1.083633 1.754452 12 C 2.537065 3.458056 2.715381 1.509239 2.128437 13 H 2.851188 3.867932 3.087520 2.197217 3.067189 14 C 3.588728 4.433912 3.492727 2.508345 2.620370 15 H 3.894440 4.551072 3.738350 2.767508 2.429914 16 H 4.462928 5.386386 4.284160 3.488617 3.691675 11 12 13 14 15 11 H 0.000000 12 C 2.141510 0.000000 13 H 2.556205 1.077257 0.000000 14 C 3.194637 1.316473 2.073096 0.000000 15 H 3.495124 2.092255 3.042293 1.074468 0.000000 16 H 4.102186 2.092028 2.416250 1.073450 1.825258 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 -1.534679 -0.445039 -0.194443 2 1 0 -1.086262 -1.418177 -0.282224 3 6 0 -2.800331 -0.334086 0.149788 4 1 0 -3.411319 -1.195403 0.342659 5 1 0 -3.280349 0.622090 0.252326 6 6 0 -0.617428 0.720879 -0.467775 7 1 0 -1.161391 1.651093 -0.346781 8 1 0 -0.266126 0.678245 -1.495742 9 6 0 0.614437 0.719234 0.478385 10 1 0 1.159174 1.648619 0.335528 11 1 0 0.273784 0.688015 1.506607 12 6 0 1.537394 -0.441391 0.197487 13 1 0 1.097907 -1.417889 0.314897 14 6 0 2.799241 -0.333554 -0.161976 15 1 0 3.271678 0.623077 -0.289028 16 1 0 3.411097 -1.195924 -0.347029 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9432919 1.5970929 1.4943365 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 215.9330472817 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.690870375 A.U. after 11 cycles Convg = 0.4253D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17290 -11.17232 -11.16824 -11.16800 -11.15839 Alpha occ. eigenvalues -- -11.15784 -1.10044 -1.05206 -0.97717 -0.86548 Alpha occ. eigenvalues -- -0.77734 -0.73929 -0.65345 -0.64432 -0.61213 Alpha occ. eigenvalues -- -0.57088 -0.55810 -0.52865 -0.51595 -0.47287 Alpha occ. eigenvalues -- -0.45889 -0.37123 -0.35431 Alpha virt. eigenvalues -- 0.18274 0.19365 0.27522 0.29816 0.31088 Alpha virt. eigenvalues -- 0.32929 0.33106 0.34034 0.34887 0.38172 Alpha virt. eigenvalues -- 0.38263 0.41643 0.44381 0.49944 0.53797 Alpha virt. eigenvalues -- 0.57981 0.61915 0.84318 0.91398 0.94254 Alpha virt. eigenvalues -- 0.95237 0.98712 1.00786 1.02293 1.02823 Alpha virt. eigenvalues -- 1.09958 1.10169 1.11732 1.11840 1.12994 Alpha virt. eigenvalues -- 1.19483 1.19916 1.26876 1.30817 1.33184 Alpha virt. eigenvalues -- 1.34970 1.37356 1.39914 1.43167 1.43434 Alpha virt. eigenvalues -- 1.43780 1.46125 1.62083 1.65838 1.69921 Alpha virt. eigenvalues -- 1.73216 1.76278 1.99345 2.10169 2.34383 Alpha virt. eigenvalues -- 2.48888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293438 0.397303 0.547009 -0.052034 -0.054628 0.265050 2 H 0.397303 0.455202 -0.040429 -0.001928 0.002247 -0.039579 3 C 0.547009 -0.040429 5.189267 0.396601 0.399862 -0.078674 4 H -0.052034 -0.001928 0.396601 0.466951 -0.021671 0.002644 5 H -0.054628 0.002247 0.399862 -0.021671 0.468953 -0.001854 6 C 0.265050 -0.039579 -0.078674 0.002644 -0.001854 5.459619 7 H -0.050776 0.002127 0.001520 0.000066 0.002333 0.393339 8 H -0.047728 -0.000128 0.000651 -0.000063 0.000075 0.381753 9 C -0.091415 -0.001466 0.000765 -0.000075 0.000032 0.250136 10 H 0.003820 -0.000027 -0.000032 0.000001 -0.000002 -0.039437 11 H -0.000192 0.000402 0.000857 -0.000010 0.000044 -0.046753 12 C 0.001133 0.001507 0.000138 0.000002 0.000000 -0.091264 13 H 0.001467 0.001368 0.000085 -0.000003 0.000000 -0.001398 14 C 0.000136 0.000090 -0.000001 0.000000 0.000000 0.000770 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 16 H 0.000003 -0.000003 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.050776 -0.047728 -0.091415 0.003820 -0.000192 0.001133 2 H 0.002127 -0.000128 -0.001466 -0.000027 0.000402 0.001507 3 C 0.001520 0.000651 0.000765 -0.000032 0.000857 0.000138 4 H 0.000066 -0.000063 -0.000075 0.000001 -0.000010 0.000002 5 H 0.002333 0.000075 0.000032 -0.000002 0.000044 0.000000 6 C 0.393339 0.381753 0.250136 -0.039437 -0.046753 -0.091264 7 H 0.492475 -0.022329 -0.037839 -0.002683 -0.000314 0.003686 8 H -0.022329 0.502610 -0.047768 -0.000321 0.003295 -0.000195 9 C -0.037839 -0.047768 5.458082 0.392560 0.382290 0.266180 10 H -0.002683 -0.000321 0.392560 0.496194 -0.021734 -0.052271 11 H -0.000314 0.003295 0.382290 -0.021734 0.498243 -0.046459 12 C 0.003686 -0.000195 0.266180 -0.052271 -0.046459 5.290965 13 H -0.000031 0.000405 -0.040211 0.002221 -0.000120 0.396711 14 C -0.000029 0.000880 -0.076730 0.001455 0.000593 0.547771 15 H -0.000002 0.000050 -0.001798 0.002402 0.000072 -0.054952 16 H 0.000001 -0.000011 0.002586 0.000067 -0.000061 -0.051818 13 14 15 16 1 C 0.001467 0.000136 0.000000 0.000003 2 H 0.001368 0.000090 0.000000 -0.000003 3 C 0.000085 -0.000001 0.000000 0.000000 4 H -0.000003 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001398 0.000770 0.000029 -0.000073 7 H -0.000031 -0.000029 -0.000002 0.000001 8 H 0.000405 0.000880 0.000050 -0.000011 9 C -0.040211 -0.076730 -0.001798 0.002586 10 H 0.002221 0.001455 0.002402 0.000067 11 H -0.000120 0.000593 0.000072 -0.000061 12 C 0.396711 0.547771 -0.054952 -0.051818 13 H 0.458377 -0.041104 0.002292 -0.001957 14 C -0.041104 5.188416 0.399545 0.396700 15 H 0.002292 0.399545 0.469092 -0.021500 16 H -0.001957 0.396700 -0.021500 0.465625 Mulliken atomic charges: 1 1 C -0.212586 2 H 0.223313 3 C -0.417618 4 H 0.209519 5 H 0.204609 6 C -0.454307 7 H 0.218457 8 H 0.228823 9 C -0.455329 10 H 0.217788 11 H 0.229846 12 C -0.211132 13 H 0.221897 14 C -0.418491 15 H 0.204770 16 H 0.210441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010727 3 C -0.003490 6 C -0.007027 9 C -0.007695 12 C 0.010765 14 C -0.003280 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 835.3998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0124 Y= 0.1499 Z= 0.0077 Tot= 0.1506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4919 YY= -36.4950 ZZ= -41.9775 XY= -0.0492 XZ= -1.6674 YZ= -0.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4962 YY= 2.4932 ZZ= -2.9894 XY= -0.0492 XZ= -1.6674 YZ= -0.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0365 YYY= -1.4949 ZZZ= 0.1011 XYY= -0.0062 XXY= 0.7102 XXZ= -0.1951 XZZ= 0.0655 YZZ= 1.5285 YYZ= 0.0205 XYZ= 0.7917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.0791 YYYY= -142.2099 ZZZZ= -82.5538 XXXY= -0.6130 XXXZ= -28.7105 YYYX= -0.1707 YYYZ= -0.2279 ZZZX= -0.9664 ZZZY= 0.0028 XXYY= -162.4046 XXZZ= -189.1725 YYZZ= -41.1085 XXYZ= -0.3225 YYXZ= -2.7972 ZZXY= -0.0202 N-N= 2.159330472817D+02 E-N=-9.700319386536D+02 KE= 2.312846326963D+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 -0.001083192 0.000987561 0.001091939 2 1 -0.001885411 -0.000792441 -0.000948527 3 6 0.000226182 -0.001026163 -0.000175315 4 1 -0.000059679 -0.000018626 0.000102968 5 1 0.000218660 0.000046396 -0.000252117 6 6 -0.000396410 -0.000415240 -0.000419321 7 1 -0.000285526 -0.000458019 0.000449105 8 1 0.000957160 -0.000339578 0.000966803 9 6 0.001965096 0.006489890 -0.003797378 10 1 0.000081206 -0.001303400 0.000949734 11 1 -0.000936829 -0.001207849 0.000509868 12 6 0.000144948 -0.003178608 0.001771040 13 1 0.002266687 0.000826779 -0.000004671 14 6 -0.001391091 0.000261121 -0.000420365 15 1 0.000349928 0.000021283 0.000312604 16 1 -0.000171727 0.000106893 -0.000136366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489890 RMS 0.001441917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004942971 RMS 0.001201602 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04156 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12728 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27373 0.31427 0.31507 Eigenvalues --- 0.35141 0.35198 0.35473 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62818 0.62859 RFO step: Lambda=-8.67284359D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05642587 RMS(Int)= 0.00100152 Iteration 2 RMS(Cart)= 0.00152026 RMS(Int)= 0.00005932 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00005931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 -0.00003 0.00000 -0.00009 -0.00009 2.03151 R2 2.48747 -0.00026 0.00000 -0.00041 -0.00041 2.48706 R3 2.85056 0.00184 0.00000 0.00584 0.00584 2.85639 R4 2.02859 0.00003 0.00000 0.00009 0.00009 2.02869 R5 2.03109 -0.00020 0.00000 -0.00056 -0.00056 2.03053 R6 2.04914 0.00008 0.00000 0.00024 0.00024 2.04938 R7 2.05446 -0.00087 0.00000 -0.00246 -0.00246 2.05200 R8 2.93529 0.00158 0.00000 0.00575 0.00575 2.94105 R9 2.05355 -0.00108 0.00000 -0.00306 -0.00306 2.05049 R10 2.04777 0.00107 0.00000 0.00300 0.00300 2.05077 R11 2.85205 0.00106 0.00000 0.00338 0.00338 2.85542 R12 2.03572 -0.00131 0.00000 -0.00359 -0.00359 2.03213 R13 2.48777 -0.00083 0.00000 -0.00132 -0.00132 2.48646 R14 2.03045 0.00016 0.00000 0.00043 0.00043 2.03088 R15 2.02853 -0.00010 0.00000 -0.00028 -0.00028 2.02825 A1 2.09290 -0.00185 0.00000 -0.01124 -0.01132 2.08157 A2 2.01663 0.00168 0.00000 0.01069 0.01060 2.02723 A3 2.17354 0.00018 0.00000 0.00089 0.00081 2.17435 A4 2.12541 0.00028 0.00000 0.00174 0.00174 2.12714 A5 2.12864 -0.00037 0.00000 -0.00231 -0.00231 2.12632 A6 2.02914 0.00009 0.00000 0.00058 0.00057 2.02971 A7 1.91537 -0.00206 0.00000 -0.01461 -0.01451 1.90086 A8 1.91507 -0.00069 0.00000 0.00562 0.00554 1.92061 A9 1.95094 0.00494 0.00000 0.02316 0.02314 1.97408 A10 1.87679 0.00106 0.00000 0.00220 0.00217 1.87896 A11 1.90792 -0.00156 0.00000 -0.01157 -0.01150 1.89642 A12 1.89616 -0.00183 0.00000 -0.00551 -0.00569 1.89047 A13 1.89290 -0.00038 0.00000 0.00550 0.00538 1.89828 A14 1.90573 -0.00185 0.00000 -0.01396 -0.01389 1.89184 A15 1.95243 0.00399 0.00000 0.01970 0.01965 1.97207 A16 1.88279 0.00051 0.00000 -0.00338 -0.00338 1.87941 A17 1.90358 -0.00123 0.00000 0.00017 -0.00001 1.90357 A18 1.92484 -0.00114 0.00000 -0.00853 -0.00845 1.91639 A19 2.01231 0.00287 0.00000 0.01624 0.01623 2.02855 A20 2.18217 -0.00194 0.00000 -0.00876 -0.00877 2.17340 A21 2.08869 -0.00094 0.00000 -0.00744 -0.00745 2.08124 A22 2.12547 0.00021 0.00000 0.00129 0.00128 2.12676 A23 2.12657 -0.00011 0.00000 -0.00071 -0.00071 2.12586 A24 2.03114 -0.00009 0.00000 -0.00056 -0.00057 2.03057 D1 -0.00717 0.00030 0.00000 0.01482 0.01473 0.00756 D2 3.13584 0.00036 0.00000 0.01666 0.01657 -3.13077 D3 -3.13189 -0.00018 0.00000 -0.01117 -0.01109 3.14021 D4 0.01112 -0.00012 0.00000 -0.00933 -0.00924 0.00188 D5 -3.13489 -0.00073 0.00000 -0.06824 -0.06828 3.08002 D6 1.08970 -0.00038 0.00000 -0.06556 -0.06555 1.02415 D7 -1.01507 -0.00083 0.00000 -0.07753 -0.07767 -1.09274 D8 -0.00950 -0.00030 0.00000 -0.04346 -0.04338 -0.05288 D9 -2.06810 0.00006 0.00000 -0.04078 -0.04065 -2.10875 D10 2.11032 -0.00039 0.00000 -0.05275 -0.05277 2.05755 D11 -3.00138 0.00105 0.00000 0.05717 0.05722 -2.94416 D12 -0.95395 0.00042 0.00000 0.04847 0.04850 -0.90544 D13 1.18162 0.00036 0.00000 0.04108 0.04104 1.22265 D14 -0.87726 0.00064 0.00000 0.04604 0.04605 -0.83121 D15 1.17017 0.00001 0.00000 0.03734 0.03733 1.20750 D16 -2.97745 -0.00005 0.00000 0.02995 0.02986 -2.94759 D17 1.16605 0.00000 0.00000 0.03910 0.03916 1.20521 D18 -3.06970 -0.00063 0.00000 0.03040 0.03044 -3.03926 D19 -0.93413 -0.00069 0.00000 0.02301 0.02297 -0.91116 D20 -1.05295 0.00022 0.00000 -0.04056 -0.04052 -1.09347 D21 2.09440 0.00010 0.00000 -0.04727 -0.04726 2.04713 D22 3.13629 -0.00101 0.00000 -0.05996 -0.05995 3.07633 D23 0.00045 -0.00113 0.00000 -0.06666 -0.06669 -0.06624 D24 1.07166 -0.00021 0.00000 -0.05089 -0.05089 1.02077 D25 -2.06418 -0.00033 0.00000 -0.05760 -0.05763 -2.12181 D26 -0.00606 0.00043 0.00000 0.01450 0.01447 0.00841 D27 3.13895 0.00026 0.00000 0.00931 0.00929 -3.13495 D28 3.14152 0.00029 0.00000 0.00745 0.00747 -3.13419 D29 0.00334 0.00012 0.00000 0.00226 0.00229 0.00563 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.179077 0.001800 NO RMS Displacement 0.055864 0.001200 NO Predicted change in Energy=-4.595497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387645 -0.412492 -0.329077 2 1 0 -0.867174 -1.199128 -0.844826 3 6 0 -2.563703 -0.662347 0.206247 4 1 0 -3.017792 -1.633442 0.149184 5 1 0 -3.124001 0.095526 0.722257 6 6 0 -0.693469 0.929552 -0.286823 7 1 0 -1.343789 1.646404 0.202373 8 1 0 -0.510642 1.285921 -1.296128 9 6 0 0.664907 0.890945 0.471798 10 1 0 1.002416 1.909146 0.635315 11 1 0 0.501320 0.437740 1.444192 12 6 0 1.736031 0.129655 -0.274075 13 1 0 1.546053 -0.915188 -0.443208 14 6 0 2.856261 0.659232 -0.716679 15 1 0 3.091828 1.696785 -0.565139 16 1 0 3.585690 0.077848 -1.247624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075027 0.000000 3 C 1.316098 2.066664 0.000000 4 H 2.092088 2.408702 1.073536 0.000000 5 H 2.092443 3.037293 1.074510 1.824562 0.000000 6 C 1.511539 2.207447 2.505003 3.487338 2.760675 7 H 2.126832 3.069338 2.611233 3.682731 2.417572 8 H 2.142179 2.550737 3.204362 4.110646 3.510066 9 C 2.559945 2.906747 3.592653 4.476481 3.879593 10 H 3.468782 3.917595 4.417452 5.380365 4.508225 11 H 2.726824 3.129172 3.483829 4.283806 3.712310 12 C 3.170851 2.977935 4.398373 5.087877 4.961225 13 H 2.978642 2.462840 4.168431 4.657843 4.918257 14 C 4.394265 4.163399 5.654589 6.364792 6.176717 15 H 4.956859 4.913068 6.176211 6.994865 6.546598 16 H 5.081163 4.649829 6.362127 6.963158 6.992903 6 7 8 9 10 6 C 0.000000 7 H 1.084484 0.000000 8 H 1.085873 1.752023 0.000000 9 C 1.556336 2.162907 2.159510 0.000000 10 H 2.164709 2.400239 2.531447 1.085073 0.000000 11 H 2.160049 2.531286 3.041847 1.085221 1.752260 12 C 2.557825 3.465951 2.725635 1.511025 2.128795 13 H 2.905680 3.915317 3.130870 2.208115 3.071744 14 C 3.585865 4.411301 3.473404 2.503638 2.612836 15 H 3.872283 4.501812 3.698777 2.759450 2.419056 16 H 4.467632 5.372394 4.271034 3.485472 3.684075 11 12 13 14 15 11 H 0.000000 12 C 2.138193 0.000000 13 H 2.546402 1.075358 0.000000 14 C 3.203775 1.315776 2.066454 0.000000 15 H 3.511886 2.092559 3.037547 1.074697 0.000000 16 H 4.109591 2.090866 2.406933 1.073301 1.825005 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 -1.570610 -0.449770 -0.210075 2 1 0 -1.179038 -1.441528 -0.347074 3 6 0 -2.824087 -0.298602 0.161486 4 1 0 -3.468000 -1.139002 0.339202 5 1 0 -3.260539 0.673323 0.300928 6 6 0 -0.612082 0.687845 -0.478043 7 1 0 -1.141812 1.627524 -0.366268 8 1 0 -0.247684 0.634671 -1.499565 9 6 0 0.614907 0.691053 0.479385 10 1 0 1.144249 1.631343 0.365211 11 1 0 0.252312 0.638840 1.500905 12 6 0 1.571370 -0.448879 0.216839 13 1 0 1.180047 -1.440189 0.360244 14 6 0 2.820912 -0.300422 -0.167703 15 1 0 3.256818 0.670468 -0.317139 16 1 0 3.461185 -1.142799 -0.347777 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2286259 1.5629119 1.4737314 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 215.2303411608 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) = -231.691191189 A.U. after 11 cycles Convg = 0.4191D-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 0.001539677 0.000634330 -0.001190664 2 1 0.000634980 -0.000435488 -0.000342479 3 6 -0.000052732 0.000264802 0.000646056 4 1 0.000158551 0.000076020 0.000023719 5 1 -0.000124209 0.000036993 0.000151407 6 6 -0.000217908 0.000342666 0.000429072 7 1 0.000031377 0.000333304 0.000047864 8 1 -0.000075237 -0.000534515 -0.000034136 9 6 0.000240117 -0.000097331 0.000146266 10 1 -0.000240582 -0.000215534 -0.000113894 11 1 -0.000243002 -0.000204045 0.000278505 12 6 -0.001742904 -0.000408052 0.000191675 13 1 -0.000411867 -0.000496472 0.000243401 14 6 0.000285996 0.000682115 -0.000407536 15 1 0.000062890 -0.000000226 -0.000119535 16 1 0.000154851 0.000021432 0.000050279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742904 RMS 0.000480386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002503540 RMS 0.000644832 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.21D-04 DEPred=-4.60D-04 R= 6.98D-01 SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1814D-01 Trust test= 6.98D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00509 0.00649 0.01695 0.01759 Eigenvalues --- 0.03190 0.03194 0.03196 0.03204 0.03953 Eigenvalues --- 0.04199 0.05409 0.05549 0.09345 0.09369 Eigenvalues --- 0.12841 0.13016 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21691 0.21995 Eigenvalues --- 0.22000 0.25738 0.28755 0.31450 0.33640 Eigenvalues --- 0.35023 0.35168 0.35484 0.35501 0.36405 Eigenvalues --- 0.36626 0.36670 0.36785 0.36796 0.37220 Eigenvalues --- 0.62855 0.63100 RFO step: Lambda=-2.37908913D-04 EMin= 2.64047916D-03 Quartic linear search produced a step of -0.19282. Iteration 1 RMS(Cart)= 0.05996144 RMS(Int)= 0.00095046 Iteration 2 RMS(Cart)= 0.00152632 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 0.00079 0.00002 0.00170 0.00171 2.03322 R2 2.48706 0.00028 0.00008 0.00016 0.00024 2.48731 R3 2.85639 -0.00148 -0.00113 -0.00101 -0.00213 2.85426 R4 2.02869 -0.00014 -0.00002 -0.00025 -0.00027 2.02842 R5 2.03053 0.00016 0.00011 0.00009 0.00020 2.03073 R6 2.04938 0.00022 -0.00005 0.00062 0.00057 2.04995 R7 2.05200 -0.00016 0.00047 -0.00153 -0.00105 2.05095 R8 2.94105 -0.00150 -0.00111 -0.00168 -0.00279 2.93825 R9 2.05049 -0.00029 0.00059 -0.00213 -0.00154 2.04895 R10 2.05077 0.00037 -0.00058 0.00227 0.00169 2.05246 R11 2.85542 -0.00105 -0.00065 -0.00108 -0.00173 2.85370 R12 2.03213 0.00052 0.00069 -0.00056 0.00013 2.03226 R13 2.48646 0.00087 0.00025 0.00049 0.00074 2.48720 R14 2.03088 0.00000 -0.00008 0.00020 0.00012 2.03100 R15 2.02825 0.00007 0.00005 0.00002 0.00007 2.02832 A1 2.08157 0.00058 0.00218 -0.00290 -0.00071 2.08087 A2 2.02723 0.00002 -0.00204 0.00471 0.00268 2.02991 A3 2.17435 -0.00059 -0.00016 -0.00179 -0.00194 2.17241 A4 2.12714 -0.00018 -0.00033 -0.00008 -0.00042 2.12672 A5 2.12632 0.00019 0.00045 -0.00016 0.00028 2.12661 A6 2.02971 0.00000 -0.00011 0.00025 0.00014 2.02986 A7 1.90086 0.00134 0.00280 0.00185 0.00463 1.90549 A8 1.92061 0.00005 -0.00107 -0.00292 -0.00399 1.91663 A9 1.97408 -0.00250 -0.00446 0.00077 -0.00369 1.97039 A10 1.87896 -0.00025 -0.00042 0.00383 0.00342 1.88238 A11 1.89642 0.00043 0.00222 -0.00221 -0.00001 1.89642 A12 1.89047 0.00102 0.00110 -0.00114 -0.00003 1.89044 A13 1.89828 0.00034 -0.00104 0.00357 0.00256 1.90084 A14 1.89184 0.00065 0.00268 -0.00592 -0.00327 1.88857 A15 1.97207 -0.00221 -0.00379 0.00035 -0.00344 1.96863 A16 1.87941 -0.00021 0.00065 0.00071 0.00137 1.88078 A17 1.90357 0.00105 0.00000 0.00582 0.00585 1.90943 A18 1.91639 0.00046 0.00163 -0.00449 -0.00290 1.91349 A19 2.02855 -0.00034 -0.00313 0.00586 0.00273 2.03127 A20 2.17340 -0.00021 0.00169 -0.00492 -0.00324 2.17016 A21 2.08124 0.00055 0.00144 -0.00094 0.00050 2.08174 A22 2.12676 0.00008 -0.00025 0.00102 0.00077 2.12753 A23 2.12586 0.00006 0.00014 -0.00002 0.00011 2.12597 A24 2.03057 -0.00015 0.00011 -0.00100 -0.00089 2.02968 D1 0.00756 -0.00009 -0.00284 0.00111 -0.00171 0.00585 D2 -3.13077 -0.00021 -0.00320 -0.00097 -0.00414 -3.13491 D3 3.14021 0.00022 0.00214 0.00366 0.00577 -3.13720 D4 0.00188 0.00010 0.00178 0.00158 0.00334 0.00522 D5 3.08002 0.00018 0.01317 -0.04488 -0.03170 3.04831 D6 1.02415 -0.00033 0.01264 -0.04893 -0.03628 0.98787 D7 -1.09274 0.00003 0.01498 -0.04588 -0.03089 -1.12362 D8 -0.05288 -0.00012 0.00836 -0.04732 -0.03897 -0.09186 D9 -2.10875 -0.00064 0.00784 -0.05137 -0.04355 -2.15230 D10 2.05755 -0.00027 0.01018 -0.04832 -0.03815 2.01940 D11 -2.94416 -0.00069 -0.01103 -0.05563 -0.06668 -3.01083 D12 -0.90544 -0.00040 -0.00935 -0.05609 -0.06546 -0.97090 D13 1.22265 -0.00082 -0.00791 -0.06575 -0.07365 1.14901 D14 -0.83121 -0.00032 -0.00888 -0.05434 -0.06322 -0.89443 D15 1.20750 -0.00003 -0.00720 -0.05480 -0.06200 1.14550 D16 -2.94759 -0.00044 -0.00576 -0.06445 -0.07019 -3.01778 D17 1.20521 0.00017 -0.00755 -0.05161 -0.05918 1.14604 D18 -3.03926 0.00046 -0.00587 -0.05207 -0.05795 -3.09721 D19 -0.91116 0.00005 -0.00443 -0.06173 -0.06615 -0.97731 D20 -1.09347 -0.00014 0.00781 -0.03615 -0.02835 -1.12182 D21 2.04713 -0.00019 0.00911 -0.04184 -0.03273 2.01440 D22 3.07633 0.00015 0.01156 -0.04501 -0.03345 3.04288 D23 -0.06624 0.00009 0.01286 -0.05070 -0.03784 -0.10408 D24 1.02077 -0.00048 0.00981 -0.04669 -0.03688 0.98389 D25 -2.12181 -0.00054 0.01111 -0.05238 -0.04126 -2.16307 D26 0.00841 -0.00004 -0.00279 0.00643 0.00364 0.01205 D27 -3.13495 -0.00006 -0.00179 0.00330 0.00151 -3.13344 D28 -3.13419 -0.00009 -0.00144 0.00058 -0.00086 -3.13505 D29 0.00563 -0.00012 -0.00044 -0.00255 -0.00299 0.00263 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.171273 0.001800 NO RMS Displacement 0.060655 0.001200 NO Predicted change in Energy=-1.454009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364688 -0.389488 -0.364761 2 1 0 -0.842748 -1.143679 -0.927260 3 6 0 -2.518538 -0.687866 0.193854 4 1 0 -2.952920 -1.665762 0.108993 5 1 0 -3.078224 0.034327 0.759530 6 6 0 -0.697634 0.962911 -0.278786 7 1 0 -1.360609 1.655629 0.228528 8 1 0 -0.515474 1.347420 -1.277226 9 6 0 0.656839 0.921941 0.483647 10 1 0 1.012398 1.936703 0.623121 11 1 0 0.480243 0.494731 1.466475 12 6 0 1.710363 0.115997 -0.238139 13 1 0 1.512993 -0.934951 -0.352575 14 6 0 2.824389 0.618574 -0.726672 15 1 0 3.066870 1.661252 -0.631125 16 1 0 3.543030 0.008417 -1.239818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075932 0.000000 3 C 1.316225 2.067108 0.000000 4 H 2.091841 2.408156 1.073392 0.000000 5 H 2.092810 3.038143 1.074617 1.824611 0.000000 6 C 1.510410 2.208913 2.502828 3.485199 2.758183 7 H 2.129439 3.072483 2.614187 3.685293 2.420905 8 H 2.137898 2.536762 3.212278 4.116068 3.527077 9 C 2.554646 2.916540 3.571901 4.457234 3.848982 10 H 3.469527 3.915865 4.420424 5.381992 4.513406 11 H 2.745731 3.188206 3.465658 4.277510 3.657106 12 C 3.118892 2.929172 4.326247 5.004136 4.892093 13 H 2.928947 2.433792 4.075890 4.548792 4.822401 14 C 4.323834 4.073532 5.576829 6.268479 6.114816 15 H 4.890316 4.820834 6.115204 6.917707 6.507148 16 H 5.000975 4.545334 6.267602 6.842480 6.916579 6 7 8 9 10 6 C 0.000000 7 H 1.084786 0.000000 8 H 1.085316 1.754007 0.000000 9 C 1.554857 2.161823 2.157783 0.000000 10 H 2.164698 2.421956 2.508579 1.084259 0.000000 11 H 2.156971 2.503784 3.040794 1.086114 1.753203 12 C 2.552913 3.466859 2.747809 1.510110 2.131641 13 H 2.914481 3.912336 3.190435 2.209143 3.073918 14 C 3.567046 4.416118 3.462516 2.501035 2.615858 15 H 3.844907 4.510167 3.653646 2.756365 2.422779 16 H 4.451727 5.377269 4.273849 3.483527 3.686859 11 12 13 14 15 11 H 0.000000 12 C 2.135964 0.000000 13 H 2.533674 1.075426 0.000000 14 C 3.212515 1.316170 2.067159 0.000000 15 H 3.528645 2.093409 3.038485 1.074758 0.000000 16 H 4.115968 2.091316 2.407944 1.073339 1.824583 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 1.540122 -0.445476 0.242244 2 1 0 1.135435 -1.423641 0.434730 3 6 0 2.783943 -0.335099 -0.173900 4 1 0 3.406642 -1.194916 -0.332422 5 1 0 3.232485 0.620909 -0.373047 6 6 0 0.611221 0.721706 0.479237 7 1 0 1.160149 1.647369 0.342903 8 1 0 0.245361 0.699202 1.500781 9 6 0 -0.613667 0.724123 -0.478481 10 1 0 -1.161940 1.650031 -0.345403 11 1 0 -0.245702 0.700871 -1.500099 12 6 0 -1.540294 -0.445414 -0.246144 13 1 0 -1.135156 -1.422268 -0.441490 14 6 0 -2.781841 -0.336379 0.176910 15 1 0 -3.231012 0.618790 0.379401 16 1 0 -3.403166 -1.197121 0.335449 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6305169 1.6043422 1.5046130 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 215.7878171114 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) = -231.691381602 A.U. after 12 cycles Convg = 0.5443D-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 0.000556652 -0.000221456 -0.000296246 2 1 0.000225016 0.000496239 -0.000199960 3 6 0.000017447 0.000113346 0.000649776 4 1 -0.000016000 0.000005903 -0.000033535 5 1 -0.000122399 0.000015328 0.000012261 6 6 0.000026782 0.000335388 -0.000164156 7 1 0.000005227 0.000068743 -0.000270791 8 1 0.000040810 -0.000002678 -0.000269436 9 6 -0.000508965 -0.001927598 0.001335866 10 1 0.000063296 0.000153033 -0.000258883 11 1 -0.000074133 0.000176989 -0.000110586 12 6 -0.000234633 0.000796238 -0.000587066 13 1 -0.000399113 -0.000146109 0.000569785 14 6 0.000353441 0.000170097 -0.000281111 15 1 -0.000062850 -0.000040710 -0.000076102 16 1 0.000129422 0.000007246 -0.000019815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927598 RMS 0.000438543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001212456 RMS 0.000318273 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.45D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4853D-01 6.9761D-01 Trust test= 1.31D+00 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00171 0.00415 0.00649 0.01711 0.01749 Eigenvalues --- 0.03193 0.03195 0.03202 0.03207 0.04176 Eigenvalues --- 0.04733 0.05437 0.05536 0.09308 0.09329 Eigenvalues --- 0.12826 0.12995 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16877 0.21954 0.21999 Eigenvalues --- 0.22736 0.25071 0.28132 0.31457 0.32236 Eigenvalues --- 0.35160 0.35284 0.35490 0.35701 0.36418 Eigenvalues --- 0.36636 0.36675 0.36787 0.36800 0.37150 Eigenvalues --- 0.62861 0.62886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.25547157D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58444 -0.58444 Iteration 1 RMS(Cart)= 0.07046656 RMS(Int)= 0.00185268 Iteration 2 RMS(Cart)= 0.00313548 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03322 -0.00013 0.00100 -0.00071 0.00029 2.03351 R2 2.48731 0.00034 0.00014 0.00077 0.00091 2.48822 R3 2.85426 -0.00067 -0.00125 -0.00167 -0.00292 2.85134 R4 2.02842 0.00000 -0.00016 0.00006 -0.00010 2.02831 R5 2.03073 0.00008 0.00012 0.00019 0.00031 2.03104 R6 2.04995 -0.00009 0.00033 -0.00036 -0.00002 2.04993 R7 2.05095 0.00025 -0.00061 0.00051 -0.00011 2.05084 R8 2.93825 -0.00034 -0.00163 -0.00020 -0.00183 2.93643 R9 2.04895 0.00013 -0.00090 -0.00024 -0.00114 2.04781 R10 2.05246 -0.00016 0.00099 0.00010 0.00108 2.05354 R11 2.85370 -0.00038 -0.00101 -0.00092 -0.00193 2.85176 R12 2.03226 0.00016 0.00008 -0.00038 -0.00030 2.03196 R13 2.48720 0.00055 0.00043 0.00102 0.00146 2.48866 R14 2.03100 -0.00006 0.00007 -0.00015 -0.00008 2.03092 R15 2.02832 0.00009 0.00004 0.00033 0.00037 2.02869 A1 2.08087 0.00060 -0.00041 0.00268 0.00225 2.08312 A2 2.02991 -0.00047 0.00156 -0.00204 -0.00048 2.02943 A3 2.17241 -0.00013 -0.00113 -0.00064 -0.00178 2.17063 A4 2.12672 -0.00006 -0.00025 -0.00007 -0.00032 2.12640 A5 2.12661 0.00011 0.00016 0.00042 0.00059 2.12719 A6 2.02986 -0.00005 0.00008 -0.00036 -0.00028 2.02958 A7 1.90549 0.00047 0.00271 -0.00030 0.00240 1.90789 A8 1.91663 0.00020 -0.00233 0.00116 -0.00118 1.91545 A9 1.97039 -0.00121 -0.00216 -0.00257 -0.00474 1.96565 A10 1.88238 -0.00022 0.00200 0.00073 0.00273 1.88511 A11 1.89642 0.00030 0.00000 -0.00090 -0.00090 1.89551 A12 1.89044 0.00049 -0.00002 0.00203 0.00199 1.89244 A13 1.90084 -0.00008 0.00149 -0.00501 -0.00352 1.89732 A14 1.88857 0.00036 -0.00191 0.00296 0.00104 1.88961 A15 1.96863 -0.00073 -0.00201 -0.00031 -0.00233 1.96630 A16 1.88078 -0.00003 0.00080 0.00171 0.00252 1.88330 A17 1.90943 0.00016 0.00342 -0.00424 -0.00083 1.90859 A18 1.91349 0.00034 -0.00169 0.00501 0.00331 1.91680 A19 2.03127 -0.00085 0.00159 -0.00338 -0.00179 2.02948 A20 2.17016 0.00047 -0.00189 0.00102 -0.00087 2.16929 A21 2.08174 0.00038 0.00029 0.00238 0.00267 2.08441 A22 2.12753 -0.00007 0.00045 -0.00038 0.00007 2.12760 A23 2.12597 0.00012 0.00007 0.00103 0.00110 2.12707 A24 2.02968 -0.00005 -0.00052 -0.00065 -0.00117 2.02850 D1 0.00585 -0.00008 -0.00100 -0.00160 -0.00259 0.00326 D2 -3.13491 0.00000 -0.00242 0.00309 0.00067 -3.13424 D3 -3.13720 0.00001 0.00337 -0.00086 0.00251 -3.13469 D4 0.00522 0.00009 0.00195 0.00382 0.00578 0.01099 D5 3.04831 -0.00007 -0.01853 -0.05984 -0.07837 2.96995 D6 0.98787 -0.00021 -0.02120 -0.06122 -0.08242 0.90545 D7 -1.12362 -0.00017 -0.01805 -0.06289 -0.08095 -1.20458 D8 -0.09186 -0.00016 -0.02278 -0.06056 -0.08333 -0.17519 D9 -2.15230 -0.00029 -0.02545 -0.06194 -0.08738 -2.23968 D10 2.01940 -0.00025 -0.02230 -0.06361 -0.08592 1.93348 D11 -3.01083 -0.00025 -0.03897 -0.01251 -0.05147 -3.06231 D12 -0.97090 -0.00013 -0.03825 -0.01155 -0.04981 -1.02071 D13 1.14901 0.00008 -0.04304 -0.00338 -0.04642 1.10258 D14 -0.89443 -0.00024 -0.03695 -0.01520 -0.05214 -0.94657 D15 1.14550 -0.00012 -0.03623 -0.01425 -0.05048 1.09502 D16 -3.01778 0.00009 -0.04102 -0.00607 -0.04709 -3.06487 D17 1.14604 -0.00007 -0.03459 -0.01372 -0.04830 1.09774 D18 -3.09721 0.00006 -0.03387 -0.01277 -0.04664 3.13933 D19 -0.97731 0.00027 -0.03866 -0.00459 -0.04325 -1.02056 D20 -1.12182 -0.00045 -0.01657 -0.06780 -0.08437 -1.20619 D21 2.01440 -0.00038 -0.01913 -0.06276 -0.08190 1.93250 D22 3.04288 0.00002 -0.01955 -0.05821 -0.07776 2.96513 D23 -0.10408 0.00009 -0.02211 -0.05318 -0.07529 -0.17937 D24 0.98389 -0.00023 -0.02155 -0.06073 -0.08228 0.90162 D25 -2.16307 -0.00016 -0.02411 -0.05570 -0.07981 -2.24288 D26 0.01205 -0.00011 0.00213 -0.00334 -0.00121 0.01084 D27 -3.13344 -0.00007 0.00088 -0.00269 -0.00181 -3.13525 D28 -3.13505 -0.00004 -0.00050 0.00182 0.00131 -3.13374 D29 0.00263 0.00000 -0.00175 0.00246 0.00072 0.00335 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.252925 0.001800 NO RMS Displacement 0.071598 0.001200 NO Predicted change in Energy=-1.137734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348625 -0.360506 -0.414464 2 1 0 -0.848144 -1.072568 -1.047274 3 6 0 -2.465390 -0.707677 0.190541 4 1 0 -2.892389 -1.685433 0.073418 5 1 0 -3.002003 -0.026945 0.825995 6 6 0 -0.694298 0.992812 -0.283832 7 1 0 -1.369562 1.669891 0.228338 8 1 0 -0.494540 1.400216 -1.269685 9 6 0 0.643496 0.936319 0.504641 10 1 0 1.015981 1.946194 0.630013 11 1 0 0.440115 0.530269 1.491883 12 6 0 1.691230 0.099094 -0.187205 13 1 0 1.509636 -0.960259 -0.218732 14 6 0 2.782787 0.585224 -0.740840 15 1 0 3.007367 1.636112 -0.726329 16 1 0 3.500632 -0.046589 -1.228681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.316709 2.069014 0.000000 4 H 2.092048 2.410496 1.073337 0.000000 5 H 2.093719 3.039996 1.074780 1.824547 0.000000 6 C 1.508867 2.207330 2.500692 3.483135 2.756288 7 H 2.129822 3.069225 2.618223 3.687980 2.429261 8 H 2.135651 2.507821 3.234149 4.132170 3.565955 9 C 2.548540 2.944326 3.530801 4.422897 3.784284 10 H 3.464558 3.924434 4.399558 5.364128 4.480612 11 H 2.761745 3.267418 3.415840 4.245817 3.549940 12 C 3.082790 2.925907 4.251007 4.925649 4.803009 13 H 2.927058 2.501643 4.004015 4.470911 4.724131 14 C 4.250823 4.003229 5.484745 6.166565 6.024411 15 H 4.801917 4.722808 6.023709 6.817578 6.425574 16 H 4.927148 4.471844 6.168034 6.726959 6.819556 6 7 8 9 10 6 C 0.000000 7 H 1.084775 0.000000 8 H 1.085258 1.755693 0.000000 9 C 1.553889 2.160294 2.158369 0.000000 10 H 2.160811 2.434851 2.487693 1.083656 0.000000 11 H 2.157314 2.483992 3.042474 1.086687 1.754790 12 C 2.549276 3.465332 2.764466 1.509086 2.129691 13 H 2.945513 3.925218 3.270025 2.206916 3.067822 14 C 3.530596 4.399752 3.418299 2.500212 2.617840 15 H 3.783115 4.479960 3.551653 2.755519 2.429287 16 H 4.423858 5.365444 4.249273 3.483351 3.687739 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 2.508337 1.075267 0.000000 14 C 3.236694 1.316941 2.069307 0.000000 15 H 3.568492 2.094109 3.040065 1.074714 0.000000 16 H 4.135335 2.092805 2.412230 1.073534 1.824047 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 -1.513538 -0.439295 -0.291255 2 1 0 -1.113518 -1.399048 -0.568420 3 6 0 -2.735522 -0.364897 0.193457 4 1 0 -3.346910 -1.237382 0.323944 5 1 0 -3.177605 0.572838 0.476944 6 6 0 -0.602528 0.746905 -0.490426 7 1 0 -1.167220 1.661513 -0.344302 8 1 0 -0.218713 0.748109 -1.505546 9 6 0 0.602677 0.746318 0.490417 10 1 0 1.167114 1.660353 0.348075 11 1 0 0.215487 0.747446 1.505785 12 6 0 1.513690 -0.440185 0.291398 13 1 0 1.114324 -1.399011 0.569532 14 6 0 2.735513 -0.364305 -0.194116 15 1 0 3.176599 0.573679 -0.478089 16 1 0 3.348696 -1.235747 -0.324772 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0263190 1.6493136 1.5446749 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 216.3776952914 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) = -231.691508495 A.U. after 12 cycles Convg = 0.5782D-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 -0.000814777 -0.000897801 0.000105126 2 1 0.000173127 0.000511815 0.000061069 3 6 0.000289343 0.000029516 -0.000031114 4 1 -0.000000413 -0.000099220 0.000114033 5 1 -0.000011040 0.000029376 -0.000073929 6 6 -0.000211647 0.000211950 -0.000117015 7 1 -0.000005931 0.000138956 -0.000378467 8 1 0.000185410 0.000174453 0.000035866 9 6 -0.000415667 -0.000984676 0.001124465 10 1 0.000216911 0.000609669 0.000215383 11 1 0.000189390 0.000248577 -0.000823999 12 6 0.001266051 0.000602524 -0.000427625 13 1 -0.000352864 -0.000208741 0.000158678 14 6 -0.000288148 -0.000397289 0.000003003 15 1 -0.000072516 0.000039540 0.000121798 16 1 -0.000147227 -0.000008650 -0.000087271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266051 RMS 0.000420963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000876922 RMS 0.000264446 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 2 3 4 DE= -1.27D-04 DEPred=-1.14D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.1732D+00 9.5556D-01 Trust test= 1.12D+00 RLast= 3.19D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00164 0.00396 0.00649 0.01728 0.01747 Eigenvalues --- 0.03193 0.03196 0.03206 0.03243 0.04181 Eigenvalues --- 0.04800 0.05445 0.05560 0.09268 0.09307 Eigenvalues --- 0.12813 0.13126 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16060 0.16706 0.21994 0.22080 Eigenvalues --- 0.22753 0.23894 0.28231 0.31458 0.32900 Eigenvalues --- 0.35228 0.35301 0.35499 0.36173 0.36376 Eigenvalues --- 0.36633 0.36678 0.36787 0.36809 0.37975 Eigenvalues --- 0.62873 0.63526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02033232D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08326 -0.05712 -0.02613 Iteration 1 RMS(Cart)= 0.01387500 RMS(Int)= 0.00005232 Iteration 2 RMS(Cart)= 0.00011142 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03351 -0.00029 0.00007 -0.00059 -0.00052 2.03298 R2 2.48822 -0.00022 0.00008 -0.00034 -0.00026 2.48796 R3 2.85134 0.00052 -0.00030 0.00149 0.00119 2.85254 R4 2.02831 0.00008 -0.00002 0.00018 0.00017 2.02848 R5 2.03104 -0.00002 0.00003 -0.00003 0.00000 2.03104 R6 2.04993 -0.00009 0.00001 -0.00018 -0.00016 2.04976 R7 2.05084 0.00007 -0.00004 0.00003 -0.00001 2.05083 R8 2.93643 0.00049 -0.00023 0.00151 0.00129 2.93771 R9 2.04781 0.00067 -0.00014 0.00175 0.00161 2.04943 R10 2.05354 -0.00088 0.00013 -0.00232 -0.00219 2.05135 R11 2.85176 0.00037 -0.00021 0.00102 0.00082 2.85258 R12 2.03196 0.00026 -0.00002 0.00075 0.00072 2.03269 R13 2.48866 -0.00057 0.00014 -0.00086 -0.00072 2.48793 R14 2.03092 0.00003 0.00000 0.00009 0.00009 2.03100 R15 2.02869 -0.00005 0.00003 -0.00015 -0.00011 2.02857 A1 2.08312 0.00032 0.00017 0.00213 0.00229 2.08541 A2 2.02943 -0.00061 0.00003 -0.00327 -0.00325 2.02617 A3 2.17063 0.00029 -0.00020 0.00113 0.00092 2.17155 A4 2.12640 0.00008 -0.00004 0.00046 0.00042 2.12683 A5 2.12719 -0.00007 0.00006 -0.00040 -0.00035 2.12684 A6 2.02958 -0.00001 -0.00002 -0.00005 -0.00007 2.02951 A7 1.90789 0.00013 0.00032 0.00222 0.00254 1.91044 A8 1.91545 0.00033 -0.00020 0.00111 0.00090 1.91635 A9 1.96565 -0.00052 -0.00049 -0.00254 -0.00303 1.96262 A10 1.88511 -0.00019 0.00032 -0.00131 -0.00100 1.88411 A11 1.89551 0.00033 -0.00008 0.00270 0.00262 1.89814 A12 1.89244 -0.00009 0.00017 -0.00216 -0.00200 1.89044 A13 1.89732 0.00016 -0.00023 0.00146 0.00124 1.89856 A14 1.88961 0.00017 0.00000 0.00002 0.00002 1.88963 A15 1.96630 -0.00050 -0.00028 -0.00287 -0.00316 1.96314 A16 1.88330 -0.00009 0.00025 0.00026 0.00050 1.88380 A17 1.90859 0.00017 0.00008 0.00182 0.00190 1.91050 A18 1.91680 0.00011 0.00020 -0.00056 -0.00037 1.91643 A19 2.02948 -0.00060 -0.00008 -0.00296 -0.00305 2.02643 A20 2.16929 0.00047 -0.00016 0.00172 0.00155 2.17084 A21 2.08441 0.00012 0.00024 0.00122 0.00145 2.08586 A22 2.12760 -0.00013 0.00003 -0.00071 -0.00068 2.12692 A23 2.12707 -0.00001 0.00009 -0.00005 0.00005 2.12712 A24 2.02850 0.00014 -0.00012 0.00076 0.00064 2.02915 D1 0.00326 0.00006 -0.00026 0.00031 0.00005 0.00331 D2 -3.13424 0.00001 -0.00005 -0.00140 -0.00146 -3.13570 D3 -3.13469 0.00015 0.00036 0.00717 0.00753 -3.12716 D4 0.01099 0.00011 0.00057 0.00545 0.00602 0.01702 D5 2.96995 -0.00004 -0.00735 -0.00972 -0.01708 2.95287 D6 0.90545 -0.00008 -0.00781 -0.01010 -0.01792 0.88753 D7 -1.20458 0.00014 -0.00755 -0.00643 -0.01399 -1.21856 D8 -0.17519 -0.00013 -0.00796 -0.01638 -0.02433 -0.19951 D9 -2.23968 -0.00018 -0.00841 -0.01675 -0.02516 -2.26485 D10 1.93348 0.00004 -0.00815 -0.01308 -0.02123 1.91224 D11 -3.06231 -0.00001 -0.00603 0.00549 -0.00053 -3.06284 D12 -1.02071 0.00007 -0.00586 0.00660 0.00075 -1.01997 D13 1.10258 0.00000 -0.00579 0.00405 -0.00174 1.10085 D14 -0.94657 0.00006 -0.00599 0.00852 0.00253 -0.94405 D15 1.09502 0.00013 -0.00582 0.00963 0.00380 1.09882 D16 -3.06487 0.00006 -0.00575 0.00708 0.00132 -3.06355 D17 1.09774 -0.00003 -0.00557 0.00724 0.00167 1.09941 D18 3.13933 0.00005 -0.00540 0.00835 0.00295 -3.14090 D19 -1.02056 -0.00002 -0.00533 0.00580 0.00047 -1.02009 D20 -1.20619 0.00004 -0.00777 -0.00554 -0.01331 -1.21949 D21 1.93250 -0.00008 -0.00767 -0.01373 -0.02140 1.91110 D22 2.96513 0.00005 -0.00735 -0.00676 -0.01411 2.95101 D23 -0.17937 -0.00007 -0.00726 -0.01495 -0.02221 -0.20158 D24 0.90162 -0.00001 -0.00781 -0.00782 -0.01564 0.88598 D25 -2.24288 -0.00013 -0.00772 -0.01602 -0.02374 -2.26661 D26 0.01084 0.00012 -0.00001 0.00635 0.00635 0.01719 D27 -3.13525 0.00019 -0.00011 0.00829 0.00818 -3.12707 D28 -3.13374 -0.00001 0.00009 -0.00209 -0.00201 -3.13575 D29 0.00335 0.00006 -0.00002 -0.00015 -0.00018 0.00317 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.039086 0.001800 NO RMS Displacement 0.013928 0.001200 NO Predicted change in Energy=-1.733467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345525 -0.354572 -0.423418 2 1 0 -0.844991 -1.058961 -1.064250 3 6 0 -2.454082 -0.711337 0.190735 4 1 0 -2.876282 -1.691314 0.073963 5 1 0 -2.987943 -0.036826 0.835077 6 6 0 -0.692350 0.999440 -0.287042 7 1 0 -1.370791 1.678734 0.217763 8 1 0 -0.481687 1.406695 -1.270679 9 6 0 0.639837 0.938149 0.511841 10 1 0 1.015229 1.947173 0.642649 11 1 0 0.428391 0.530063 1.495269 12 6 0 1.687418 0.097038 -0.176458 13 1 0 1.504393 -0.962708 -0.198049 14 6 0 2.772882 0.579393 -0.744284 15 1 0 2.995808 1.630773 -0.740502 16 1 0 3.485986 -0.055584 -1.234829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.316572 2.070025 0.000000 4 H 2.092244 2.412787 1.073426 0.000000 5 H 2.093396 3.040468 1.074779 1.824580 0.000000 6 C 1.509498 2.205531 2.501745 3.484256 2.757308 7 H 2.132154 3.068387 2.624250 3.693833 2.437089 8 H 2.136850 2.500813 3.242242 4.140025 3.577608 9 C 2.547057 2.945713 3.520830 4.412358 3.770390 10 H 3.465211 3.925655 4.394089 5.357784 4.471987 11 H 2.758753 3.270724 3.398755 4.227942 3.525415 12 C 3.076310 2.921917 4.235601 4.907980 4.785407 13 H 2.922782 2.505828 3.985457 4.449177 4.701669 14 C 4.235154 3.984418 5.464558 6.143183 6.005099 15 H 4.784278 4.700130 6.004497 6.795665 6.408480 16 H 4.908287 4.448958 6.143831 6.698284 6.796810 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 H 1.085255 1.754985 0.000000 9 C 1.554571 2.162769 2.157482 0.000000 10 H 2.162949 2.438377 2.488715 1.084509 0.000000 11 H 2.157083 2.487674 3.040921 1.085530 1.754862 12 C 2.547519 3.465518 2.759989 1.509519 2.132082 13 H 2.946799 3.926423 3.272479 2.205597 3.068136 14 C 3.520418 4.393645 3.399080 2.501287 2.623690 15 H 3.769180 4.470767 3.524808 2.756572 2.436372 16 H 4.412468 5.357814 4.228709 3.484096 3.693318 11 12 13 14 15 11 H 0.000000 12 C 2.137131 0.000000 13 H 2.500695 1.075651 0.000000 14 C 3.242634 1.316558 2.070147 0.000000 15 H 3.577970 2.093412 3.040513 1.074761 0.000000 16 H 4.140689 2.092437 2.413399 1.073474 1.824400 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 -1.508330 -0.437710 -0.300920 2 1 0 -1.105904 -1.393227 -0.587986 3 6 0 -2.725283 -0.370212 0.196905 4 1 0 -3.332592 -1.245354 0.329368 5 1 0 -3.166829 0.564467 0.491119 6 6 0 -0.598797 0.751214 -0.495328 7 1 0 -1.165231 1.665902 -0.357319 8 1 0 -0.204758 0.751137 -1.506522 9 6 0 0.598957 0.750686 0.495670 10 1 0 1.165542 1.665275 0.359042 11 1 0 0.204002 0.750054 1.506801 12 6 0 1.508488 -0.438248 0.301154 13 1 0 1.106553 -1.393697 0.588538 14 6 0 2.725020 -0.369911 -0.197552 15 1 0 3.165780 0.565021 -0.492073 16 1 0 3.333107 -1.244493 -0.330532 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9010702 1.6592940 1.5541222 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 216.5016876314 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) = -231.691527408 A.U. after 10 cycles Convg = 0.4510D-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 -0.000245870 -0.000408176 0.000337670 2 1 -0.000022107 0.000191742 -0.000044010 3 6 0.000179623 0.000017602 -0.000011857 4 1 -0.000028022 0.000007947 -0.000023787 5 1 -0.000018794 0.000026907 -0.000049681 6 6 -0.000085852 0.000176645 -0.000417732 7 1 0.000013570 -0.000027317 -0.000069486 8 1 0.000032987 0.000074631 -0.000001258 9 6 -0.000049543 -0.000315913 0.000684238 10 1 0.000030420 0.000052568 0.000001173 11 1 0.000032131 0.000096440 -0.000109908 12 6 0.000282897 0.000214045 -0.000509105 13 1 -0.000032511 0.000013573 0.000148024 14 6 -0.000068545 -0.000118698 -0.000051555 15 1 -0.000007000 0.000011365 0.000069293 16 1 -0.000013386 -0.000013360 0.000047983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684238 RMS 0.000186930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295833 RMS 0.000085914 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 2 3 4 5 DE= -1.89D-05 DEPred=-1.73D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 7.04D-02 DXNew= 1.6070D+00 2.1112D-01 Trust test= 1.09D+00 RLast= 7.04D-02 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.00341 0.00649 0.01731 0.01941 Eigenvalues --- 0.03165 0.03200 0.03206 0.03318 0.04234 Eigenvalues --- 0.05189 0.05438 0.05569 0.09231 0.09278 Eigenvalues --- 0.12796 0.12975 0.15708 0.15998 0.16000 Eigenvalues --- 0.16001 0.16009 0.16163 0.21204 0.22060 Eigenvalues --- 0.22263 0.23246 0.28314 0.31465 0.32880 Eigenvalues --- 0.35233 0.35321 0.35511 0.35880 0.36407 Eigenvalues --- 0.36633 0.36677 0.36792 0.36807 0.37273 Eigenvalues --- 0.62916 0.63175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.34726754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14254 -0.07498 -0.22263 0.15507 Iteration 1 RMS(Cart)= 0.00512686 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03298 -0.00011 -0.00032 0.00011 -0.00021 2.03277 R2 2.48796 -0.00017 -0.00001 -0.00035 -0.00036 2.48760 R3 2.85254 0.00019 0.00030 0.00037 0.00067 2.85321 R4 2.02848 0.00001 0.00006 -0.00005 0.00001 2.02850 R5 2.03104 0.00000 -0.00001 0.00001 0.00000 2.03104 R6 2.04976 -0.00006 -0.00011 -0.00002 -0.00014 2.04963 R7 2.05083 0.00004 0.00015 -0.00013 0.00003 2.05086 R8 2.93771 0.00030 0.00049 0.00059 0.00108 2.93880 R9 2.04943 0.00006 0.00039 -0.00006 0.00034 2.04976 R10 2.05135 -0.00014 -0.00050 -0.00015 -0.00065 2.05071 R11 2.85258 0.00019 0.00025 0.00039 0.00065 2.85323 R12 2.03269 -0.00001 0.00006 0.00009 0.00015 2.03284 R13 2.48793 -0.00015 -0.00012 -0.00023 -0.00035 2.48759 R14 2.03100 0.00001 -0.00001 0.00007 0.00006 2.03106 R15 2.02857 -0.00002 0.00000 -0.00010 -0.00010 2.02847 A1 2.08541 0.00010 0.00059 0.00040 0.00100 2.08640 A2 2.02617 -0.00015 -0.00091 -0.00030 -0.00121 2.02496 A3 2.17155 0.00005 0.00031 -0.00008 0.00023 2.17179 A4 2.12683 0.00002 0.00010 0.00004 0.00015 2.12698 A5 2.12684 -0.00003 -0.00005 -0.00015 -0.00020 2.12664 A6 2.02951 0.00000 -0.00005 0.00010 0.00005 2.02956 A7 1.91044 -0.00003 -0.00019 0.00030 0.00011 1.91054 A8 1.91635 0.00012 0.00067 0.00048 0.00115 1.91750 A9 1.96262 -0.00010 -0.00018 -0.00114 -0.00131 1.96130 A10 1.88411 -0.00003 -0.00049 0.00020 -0.00029 1.88382 A11 1.89814 0.00005 0.00031 0.00014 0.00045 1.89859 A12 1.89044 -0.00001 -0.00015 0.00007 -0.00007 1.89036 A13 1.89856 0.00004 -0.00046 0.00054 0.00008 1.89864 A14 1.88963 0.00007 0.00058 0.00021 0.00080 1.89043 A15 1.96314 -0.00018 -0.00007 -0.00184 -0.00191 1.96123 A16 1.88380 -0.00003 0.00003 0.00003 0.00006 1.88386 A17 1.91050 0.00000 -0.00069 0.00072 0.00002 1.91052 A18 1.91643 0.00011 0.00062 0.00039 0.00102 1.91745 A19 2.02643 -0.00019 -0.00098 -0.00036 -0.00134 2.02509 A20 2.17084 0.00017 0.00066 0.00020 0.00086 2.17170 A21 2.08586 0.00002 0.00031 0.00019 0.00050 2.08636 A22 2.12692 -0.00004 -0.00021 -0.00008 -0.00030 2.12663 A23 2.12712 -0.00001 0.00006 -0.00018 -0.00012 2.12700 A24 2.02915 0.00005 0.00015 0.00025 0.00040 2.02955 D1 0.00331 0.00000 0.00010 0.00050 0.00060 0.00391 D2 -3.13570 0.00008 0.00048 0.00222 0.00269 -3.13301 D3 -3.12716 -0.00006 0.00035 -0.00169 -0.00134 -3.12850 D4 0.01702 0.00002 0.00073 0.00002 0.00076 0.01777 D5 2.95287 -0.00003 -0.00281 -0.00091 -0.00372 2.94915 D6 0.88753 -0.00004 -0.00250 -0.00161 -0.00411 0.88342 D7 -1.21856 -0.00005 -0.00267 -0.00127 -0.00395 -1.22251 D8 -0.19951 0.00003 -0.00305 0.00122 -0.00183 -0.20134 D9 -2.26485 0.00002 -0.00274 0.00052 -0.00222 -2.26707 D10 1.91224 0.00001 -0.00292 0.00085 -0.00206 1.91019 D11 -3.06284 0.00004 0.00679 0.00160 0.00839 -3.05445 D12 -1.01997 0.00006 0.00689 0.00205 0.00894 -1.01103 D13 1.10085 0.00013 0.00804 0.00151 0.00955 1.11039 D14 -0.94405 -0.00002 0.00664 0.00134 0.00798 -0.93607 D15 1.09882 -0.00001 0.00674 0.00179 0.00853 1.10736 D16 -3.06355 0.00007 0.00789 0.00125 0.00913 -3.05441 D17 1.09941 -0.00004 0.00615 0.00168 0.00784 1.10725 D18 -3.14090 -0.00002 0.00626 0.00213 0.00839 -3.13251 D19 -1.02009 0.00005 0.00740 0.00159 0.00899 -1.01110 D20 -1.21949 -0.00008 -0.00320 -0.00090 -0.00410 -1.22359 D21 1.91110 -0.00002 -0.00351 0.00183 -0.00168 1.90942 D22 2.95101 -0.00001 -0.00208 -0.00088 -0.00296 2.94806 D23 -0.20158 0.00005 -0.00239 0.00185 -0.00054 -0.20211 D24 0.88598 -0.00003 -0.00207 -0.00158 -0.00365 0.88233 D25 -2.26661 0.00003 -0.00238 0.00115 -0.00123 -2.26784 D26 0.01719 0.00002 0.00026 0.00047 0.00073 0.01792 D27 -3.12707 -0.00006 0.00081 -0.00277 -0.00196 -3.12903 D28 -3.13575 0.00008 -0.00006 0.00328 0.00322 -3.13253 D29 0.00317 0.00000 0.00049 0.00005 0.00053 0.00371 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.014242 0.001800 NO RMS Displacement 0.005133 0.001200 NO Predicted change in Energy=-2.831668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346926 -0.356308 -0.421541 2 1 0 -0.847650 -1.062185 -1.061529 3 6 0 -2.456047 -0.709234 0.193402 4 1 0 -2.880584 -1.688471 0.078842 5 1 0 -2.989188 -0.031403 0.834850 6 6 0 -0.691176 0.997295 -0.289576 7 1 0 -1.369063 1.680049 0.211133 8 1 0 -0.477089 1.400895 -1.273996 9 6 0 0.639533 0.934725 0.512775 10 1 0 1.013490 1.943860 0.648230 11 1 0 0.427081 0.522527 1.493891 12 6 0 1.688817 0.097948 -0.178954 13 1 0 1.507439 -0.962129 -0.202111 14 6 0 2.773711 0.583276 -0.744911 15 1 0 2.995752 1.634847 -0.736577 16 1 0 3.488190 -0.049534 -1.236142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075697 0.000000 3 C 1.316382 2.070354 0.000000 4 H 2.092163 2.413607 1.073433 0.000000 5 H 2.093109 3.040551 1.074779 1.824614 0.000000 6 C 1.509855 2.204961 2.502055 3.484619 2.757428 7 H 2.132491 3.067798 2.624981 3.694471 2.437805 8 H 2.138003 2.499844 3.243791 4.141393 3.579015 9 C 2.546710 2.945810 3.519548 4.411425 3.768919 10 H 3.465075 3.927267 4.391294 5.355542 4.467428 11 H 2.754692 3.265949 3.394250 4.222738 3.523076 12 C 3.079112 2.925494 4.239114 4.912960 4.788346 13 H 2.926186 2.508995 3.991191 4.456596 4.707568 14 C 4.238754 3.990244 5.468216 6.149020 6.007036 15 H 4.787775 4.706518 6.006803 6.800049 6.408219 16 H 4.912844 4.455947 6.149208 6.706458 6.800424 6 7 8 9 10 6 C 0.000000 7 H 1.084617 0.000000 8 H 1.085269 1.754751 0.000000 9 C 1.555143 2.163552 2.157941 0.000000 10 H 2.163643 2.436639 2.492306 1.084687 0.000000 11 H 2.157930 2.492280 3.041423 1.085188 1.754767 12 C 2.546651 3.464945 2.754621 1.509862 2.132532 13 H 2.946338 3.927613 3.266676 2.205080 3.067872 14 C 3.519117 4.390844 3.393543 2.502001 2.624960 15 H 3.768252 4.466744 3.521956 2.757321 2.437733 16 H 4.411229 5.355275 4.222395 3.484584 3.694404 11 12 13 14 15 11 H 0.000000 12 C 2.137910 0.000000 13 H 2.499560 1.075731 0.000000 14 C 3.243856 1.316376 2.070351 0.000000 15 H 3.579150 2.093103 3.040562 1.074791 0.000000 16 H 4.141343 2.092161 2.413592 1.073422 1.824609 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 -1.510067 -0.438435 -0.299548 2 1 0 -1.109147 -1.394951 -0.584968 3 6 0 -2.727115 -0.366781 0.196963 4 1 0 -3.336880 -1.240007 0.330836 5 1 0 -3.167077 0.569971 0.486927 6 6 0 -0.597496 0.748038 -0.497429 7 1 0 -1.162263 1.664485 -0.364926 8 1 0 -0.200248 0.743343 -1.507370 9 6 0 0.597615 0.748107 0.497650 10 1 0 1.162462 1.664573 0.365048 11 1 0 0.200462 0.743449 1.507541 12 6 0 1.510146 -0.438414 0.299822 13 1 0 1.109695 -1.394858 0.586270 14 6 0 2.726853 -0.366834 -0.197515 15 1 0 3.166530 0.569870 -0.488111 16 1 0 3.336850 -1.239958 -0.330905 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9310451 1.6570478 1.5531844 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 216.4797380730 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) = -231.691530143 A.U. after 9 cycles Convg = 0.3384D-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 0.000003453 0.000034426 -0.000072686 2 1 -0.000012449 -0.000013619 0.000027948 3 6 -0.000055723 0.000012428 -0.000028985 4 1 0.000012644 -0.000006961 0.000023434 5 1 0.000012531 -0.000010962 0.000020368 6 6 -0.000032233 0.000043665 -0.000025569 7 1 -0.000021775 -0.000028175 0.000020541 8 1 0.000005341 -0.000027574 0.000022884 9 6 0.000039841 0.000047049 -0.000009306 10 1 0.000001274 -0.000045378 -0.000041378 11 1 -0.000014368 -0.000019334 0.000015760 12 6 0.000016635 -0.000041231 0.000095185 13 1 -0.000000217 0.000041138 -0.000035884 14 6 0.000085785 0.000015024 0.000077112 15 1 -0.000021099 -0.000003908 -0.000040640 16 1 -0.000019642 0.000003411 -0.000048784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095185 RMS 0.000035555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102405 RMS 0.000029211 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 2 3 4 5 6 DE= -2.73D-06 DEPred=-2.83D-06 R= 9.66D-01 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.6070D+00 8.5831D-02 Trust test= 9.66D-01 RLast= 2.86D-02 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00313 0.00648 0.01731 0.02019 Eigenvalues --- 0.03170 0.03198 0.03214 0.03592 0.04234 Eigenvalues --- 0.05199 0.05438 0.05582 0.09234 0.09274 Eigenvalues --- 0.12746 0.12802 0.15762 0.15998 0.16001 Eigenvalues --- 0.16005 0.16014 0.16185 0.21542 0.22129 Eigenvalues --- 0.22214 0.23801 0.28248 0.31434 0.32375 Eigenvalues --- 0.35254 0.35328 0.35523 0.35969 0.36532 Eigenvalues --- 0.36634 0.36678 0.36786 0.36809 0.37028 Eigenvalues --- 0.62947 0.63242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.44413253D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71550 0.33265 -0.03351 -0.06917 0.05452 Iteration 1 RMS(Cart)= 0.00084951 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03277 -0.00001 -0.00005 0.00003 -0.00002 2.03275 R2 2.48760 0.00003 0.00009 -0.00006 0.00003 2.48763 R3 2.85321 0.00001 -0.00006 0.00006 0.00000 2.85322 R4 2.02850 0.00000 0.00002 -0.00002 -0.00001 2.02849 R5 2.03104 0.00000 -0.00001 0.00001 0.00000 2.03104 R6 2.04963 0.00001 0.00000 0.00001 0.00001 2.04964 R7 2.05086 -0.00003 0.00005 -0.00011 -0.00006 2.05080 R8 2.93880 0.00008 -0.00012 0.00033 0.00021 2.93900 R9 2.04976 -0.00005 0.00005 -0.00016 -0.00011 2.04965 R10 2.05071 0.00002 0.00000 0.00006 0.00007 2.05077 R11 2.85323 0.00001 -0.00008 0.00011 0.00003 2.85325 R12 2.03284 -0.00004 -0.00002 -0.00006 -0.00008 2.03276 R13 2.48759 0.00005 0.00004 0.00001 0.00006 2.48765 R14 2.03106 -0.00001 -0.00002 0.00000 -0.00002 2.03104 R15 2.02847 0.00001 0.00002 -0.00001 0.00001 2.02849 A1 2.08640 -0.00001 -0.00010 0.00002 -0.00008 2.08633 A2 2.02496 0.00003 0.00004 0.00012 0.00016 2.02512 A3 2.17179 -0.00002 0.00006 -0.00014 -0.00008 2.17170 A4 2.12698 0.00000 0.00000 0.00001 0.00001 2.12698 A5 2.12664 0.00000 0.00003 -0.00002 0.00001 2.12665 A6 2.02956 0.00000 -0.00003 0.00001 -0.00001 2.02954 A7 1.91054 -0.00005 -0.00013 -0.00019 -0.00031 1.91023 A8 1.91750 -0.00002 -0.00008 0.00006 -0.00002 1.91748 A9 1.96130 0.00008 0.00036 -0.00013 0.00023 1.96153 A10 1.88382 0.00003 -0.00011 0.00026 0.00015 1.88398 A11 1.89859 -0.00001 -0.00001 -0.00004 -0.00006 1.89853 A12 1.89036 -0.00003 -0.00004 0.00006 0.00002 1.89038 A13 1.89864 -0.00003 -0.00015 0.00001 -0.00014 1.89850 A14 1.89043 -0.00003 -0.00003 0.00002 -0.00001 1.89042 A15 1.96123 0.00010 0.00055 -0.00025 0.00029 1.96152 A16 1.88386 0.00003 -0.00003 0.00015 0.00012 1.88398 A17 1.91052 -0.00005 -0.00025 -0.00008 -0.00033 1.91019 A18 1.91745 -0.00002 -0.00010 0.00016 0.00006 1.91751 A19 2.02509 0.00001 0.00006 0.00000 0.00006 2.02515 A20 2.17170 0.00000 -0.00001 0.00000 -0.00001 2.17169 A21 2.08636 -0.00001 -0.00006 0.00000 -0.00006 2.08630 A22 2.12663 0.00000 0.00001 0.00001 0.00002 2.12665 A23 2.12700 0.00000 0.00005 -0.00004 0.00000 2.12700 A24 2.02955 0.00000 -0.00005 0.00004 -0.00001 2.02953 D1 0.00391 0.00002 -0.00011 0.00030 0.00019 0.00410 D2 -3.13301 -0.00003 -0.00060 -0.00018 -0.00078 -3.13379 D3 -3.12850 0.00003 0.00047 0.00024 0.00071 -3.12779 D4 0.01777 -0.00001 -0.00002 -0.00024 -0.00026 0.01751 D5 2.94915 0.00000 0.00082 0.00002 0.00083 2.94998 D6 0.88342 0.00001 0.00108 -0.00023 0.00085 0.88427 D7 -1.22251 0.00001 0.00095 -0.00026 0.00069 -1.22182 D8 -0.20134 -0.00001 0.00025 0.00008 0.00033 -0.20101 D9 -2.26707 0.00000 0.00052 -0.00017 0.00035 -2.26672 D10 1.91019 -0.00001 0.00038 -0.00020 0.00019 1.91038 D11 -3.05445 0.00000 0.00047 0.00003 0.00050 -3.05395 D12 -1.01103 0.00001 0.00033 0.00023 0.00056 -1.01047 D13 1.11039 0.00002 0.00054 0.00029 0.00082 1.11121 D14 -0.93607 -0.00001 0.00054 -0.00032 0.00021 -0.93585 D15 1.10736 -0.00001 0.00040 -0.00013 0.00027 1.10763 D16 -3.05441 0.00000 0.00060 -0.00007 0.00053 -3.05388 D17 1.10725 0.00000 0.00037 0.00000 0.00037 1.10762 D18 -3.13251 0.00000 0.00023 0.00020 0.00043 -3.13208 D19 -1.01110 0.00001 0.00044 0.00025 0.00069 -1.01041 D20 -1.22359 0.00001 0.00084 0.00017 0.00101 -1.22259 D21 1.90942 -0.00002 0.00003 0.00007 0.00011 1.90953 D22 2.94806 0.00001 0.00085 0.00037 0.00122 2.94928 D23 -0.20211 -0.00001 0.00004 0.00028 0.00032 -0.20179 D24 0.88233 0.00002 0.00109 0.00014 0.00123 0.88356 D25 -2.26784 -0.00001 0.00029 0.00005 0.00033 -2.26751 D26 0.01792 -0.00003 -0.00012 -0.00029 -0.00041 0.01752 D27 -3.12903 0.00006 0.00084 0.00052 0.00137 -3.12766 D28 -3.13253 -0.00005 -0.00095 -0.00039 -0.00134 -3.13386 D29 0.00371 0.00003 0.00001 0.00042 0.00044 0.00414 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002232 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-2.441832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347400 -0.356555 -0.421476 2 1 0 -0.848137 -1.063116 -1.060701 3 6 0 -2.456840 -0.708721 0.193366 4 1 0 -2.881489 -1.687995 0.079575 5 1 0 -2.989668 -0.030482 0.834642 6 6 0 -0.691106 0.996813 -0.289783 7 1 0 -1.368930 1.679679 0.210872 8 1 0 -0.476943 1.400133 -1.274268 9 6 0 0.639655 0.934232 0.512694 10 1 0 1.013417 1.943375 0.648165 11 1 0 0.427159 0.521880 1.493775 12 6 0 1.689454 0.097990 -0.178933 13 1 0 1.508043 -0.962012 -0.203292 14 6 0 2.774430 0.583854 -0.744343 15 1 0 2.995974 1.635520 -0.735909 16 1 0 3.488672 -0.048440 -1.236598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.316399 2.070315 0.000000 4 H 2.092179 2.413550 1.073431 0.000000 5 H 2.093131 3.040528 1.074778 1.824603 0.000000 6 C 1.509857 2.205058 2.502018 3.484594 2.757363 7 H 2.132270 3.067743 2.624559 3.694090 2.437321 8 H 2.137966 2.500198 3.243640 4.141408 3.578818 9 C 2.546996 2.945929 3.519878 4.411589 3.769125 10 H 3.465150 3.927416 4.391257 5.355412 4.467166 11 H 2.754794 3.265569 3.394538 4.222636 3.523388 12 C 3.080247 2.926611 4.240418 4.914274 4.789366 13 H 2.927070 2.509374 3.992717 4.458145 4.708976 14 C 4.240059 3.991940 5.469573 6.150574 6.007947 15 H 4.788750 4.708006 6.007677 6.801127 6.408596 16 H 4.913955 4.457401 6.150599 6.708159 6.801415 6 7 8 9 10 6 C 0.000000 7 H 1.084623 0.000000 8 H 1.085239 1.754829 0.000000 9 C 1.555252 2.163608 2.158028 0.000000 10 H 2.163591 2.436460 2.492395 1.084629 0.000000 11 H 2.158045 2.492443 3.041511 1.085223 1.754823 12 C 2.547006 3.465170 2.754743 1.509877 2.132267 13 H 2.946309 3.927727 3.266020 2.205102 3.067720 14 C 3.519532 4.390980 3.393901 2.502034 2.624604 15 H 3.768492 4.466623 3.522271 2.757363 2.437409 16 H 4.411299 5.355171 4.222071 3.484618 3.694123 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 H 2.500056 1.075689 0.000000 14 C 3.243871 1.316406 2.070307 0.000000 15 H 3.579175 2.093135 3.040525 1.074782 0.000000 16 H 4.141625 2.092195 2.413550 1.073429 1.824599 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 -1.510635 -0.438569 -0.299398 2 1 0 -1.109978 -1.395462 -0.583883 3 6 0 -2.727781 -0.366174 0.196811 4 1 0 -3.337735 -1.239142 0.331477 5 1 0 -3.167310 0.570855 0.486535 6 6 0 -0.597570 0.747493 -0.497481 7 1 0 -1.162234 1.664020 -0.365047 8 1 0 -0.200380 0.742462 -1.507410 9 6 0 0.597652 0.747625 0.497635 10 1 0 1.162302 1.664128 0.364932 11 1 0 0.200505 0.742860 1.507566 12 6 0 1.510770 -0.438463 0.299797 13 1 0 1.110448 -1.395237 0.585164 14 6 0 2.727576 -0.366235 -0.197284 15 1 0 3.166759 0.570661 -0.487973 16 1 0 3.337548 -1.239206 -0.331846 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381890 1.6562452 1.5526102 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 216.4669656620 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) = -231.691530346 A.U. after 8 cycles Convg = 0.3268D-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 0.000024055 0.000001513 -0.000015278 2 1 -0.000011151 -0.000004337 0.000001168 3 6 -0.000003798 -0.000006378 0.000016782 4 1 -0.000003854 0.000001158 -0.000002508 5 1 -0.000003177 0.000000631 -0.000003888 6 6 -0.000019267 0.000011057 -0.000012069 7 1 0.000002982 -0.000004598 0.000008978 8 1 0.000009652 -0.000004683 0.000011313 9 6 0.000027427 0.000017074 0.000008657 10 1 -0.000004834 -0.000001988 -0.000009043 11 1 -0.000010072 -0.000003031 -0.000005290 12 6 -0.000019086 -0.000017387 0.000006034 13 1 0.000009570 0.000003374 -0.000000658 14 6 -0.000008216 0.000012635 -0.000018236 15 1 0.000005155 -0.000002913 0.000007524 16 1 0.000004615 -0.000002127 0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027427 RMS 0.000010437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016046 RMS 0.000005777 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 2 3 4 5 6 7 DE= -2.03D-07 DEPred=-2.44D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 3.82D-03 DXMaxT set to 9.56D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00328 0.00646 0.01733 0.02028 Eigenvalues --- 0.03172 0.03197 0.03214 0.04182 0.04687 Eigenvalues --- 0.05206 0.05444 0.05565 0.09266 0.09490 Eigenvalues --- 0.12751 0.12797 0.15746 0.15989 0.15999 Eigenvalues --- 0.16001 0.16011 0.16193 0.21417 0.22037 Eigenvalues --- 0.22296 0.23871 0.28088 0.31485 0.32033 Eigenvalues --- 0.35158 0.35315 0.35515 0.36058 0.36564 Eigenvalues --- 0.36638 0.36678 0.36784 0.36816 0.36986 Eigenvalues --- 0.62872 0.63272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.94618567D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92387 0.06462 0.00376 0.01016 -0.00241 Iteration 1 RMS(Cart)= 0.00023982 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03275 0.00000 0.00001 -0.00002 -0.00001 2.03274 R2 2.48763 0.00002 0.00001 0.00002 0.00003 2.48766 R3 2.85322 0.00001 -0.00002 0.00004 0.00002 2.85323 R4 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R5 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R6 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R7 2.05080 -0.00001 0.00000 -0.00003 -0.00003 2.05077 R8 2.93900 0.00000 -0.00004 0.00006 0.00001 2.93901 R9 2.04965 0.00000 -0.00001 0.00000 -0.00002 2.04964 R10 2.05077 0.00000 0.00002 -0.00003 0.00000 2.05077 R11 2.85325 0.00000 -0.00002 0.00001 -0.00001 2.85324 R12 2.03276 0.00000 0.00000 -0.00001 -0.00002 2.03274 R13 2.48765 0.00001 0.00001 0.00000 0.00001 2.48766 R14 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.08633 -0.00001 -0.00002 -0.00003 -0.00005 2.08628 A2 2.02512 0.00002 0.00003 0.00006 0.00009 2.02521 A3 2.17170 -0.00001 -0.00001 -0.00004 -0.00004 2.17166 A4 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12699 A5 2.12665 0.00000 0.00001 0.00000 0.00000 2.12666 A6 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A7 1.91023 0.00000 0.00001 -0.00003 -0.00003 1.91020 A8 1.91748 0.00000 -0.00002 0.00007 0.00004 1.91752 A9 1.96153 0.00001 0.00001 0.00003 0.00004 1.96157 A10 1.88398 0.00001 0.00001 0.00008 0.00008 1.88406 A11 1.89853 -0.00001 -0.00002 -0.00005 -0.00007 1.89846 A12 1.89038 -0.00001 0.00002 -0.00009 -0.00007 1.89031 A13 1.89850 -0.00001 -0.00001 -0.00004 -0.00005 1.89844 A14 1.89042 -0.00001 -0.00001 -0.00009 -0.00009 1.89033 A15 1.96152 0.00001 0.00002 0.00002 0.00004 1.96156 A16 1.88398 0.00001 -0.00001 0.00009 0.00008 1.88406 A17 1.91019 0.00000 0.00001 -0.00001 0.00000 1.91019 A18 1.91751 0.00000 -0.00001 0.00003 0.00002 1.91753 A19 2.02515 0.00001 0.00003 0.00004 0.00007 2.02523 A20 2.17169 -0.00001 -0.00002 -0.00003 -0.00005 2.17164 A21 2.08630 0.00000 -0.00001 -0.00001 -0.00002 2.08628 A22 2.12665 0.00000 0.00001 0.00000 0.00001 2.12666 A23 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02953 0.00000 -0.00001 0.00001 -0.00001 2.02953 D1 0.00410 0.00000 -0.00003 -0.00004 -0.00007 0.00403 D2 -3.13379 0.00000 0.00004 0.00006 0.00010 -3.13369 D3 -3.12779 0.00000 -0.00009 0.00002 -0.00007 -3.12786 D4 0.01751 0.00000 -0.00002 0.00012 0.00010 0.01761 D5 2.94998 0.00000 -0.00008 -0.00014 -0.00021 2.94977 D6 0.88427 -0.00001 -0.00008 -0.00025 -0.00033 0.88394 D7 -1.22182 0.00000 -0.00009 -0.00020 -0.00029 -1.22211 D8 -0.20101 0.00000 -0.00002 -0.00020 -0.00022 -0.20123 D9 -2.26672 0.00000 -0.00002 -0.00031 -0.00033 -2.26705 D10 1.91038 0.00000 -0.00003 -0.00026 -0.00030 1.91008 D11 -3.05395 0.00000 -0.00025 -0.00003 -0.00028 -3.05423 D12 -1.01047 0.00000 -0.00027 0.00001 -0.00026 -1.01073 D13 1.11121 0.00000 -0.00027 0.00000 -0.00027 1.11094 D14 -0.93585 0.00000 -0.00025 -0.00008 -0.00034 -0.93619 D15 1.10763 0.00000 -0.00027 -0.00005 -0.00032 1.10731 D16 -3.05388 0.00000 -0.00027 -0.00006 -0.00033 -3.05421 D17 1.10762 0.00000 -0.00025 -0.00007 -0.00031 1.10731 D18 -3.13208 0.00000 -0.00026 -0.00003 -0.00030 -3.13238 D19 -1.01041 0.00000 -0.00026 -0.00004 -0.00030 -1.01071 D20 -1.22259 0.00000 -0.00013 0.00004 -0.00009 -1.22268 D21 1.90953 0.00000 -0.00002 -0.00002 -0.00004 1.90949 D22 2.94928 0.00000 -0.00014 0.00008 -0.00005 2.94922 D23 -0.20179 0.00001 -0.00003 0.00002 0.00000 -0.20180 D24 0.88356 -0.00001 -0.00013 -0.00004 -0.00017 0.88340 D25 -2.26751 0.00000 -0.00002 -0.00010 -0.00012 -2.26763 D26 0.01752 0.00001 -0.00003 0.00018 0.00015 0.01767 D27 -3.12766 -0.00001 -0.00015 -0.00001 -0.00015 -3.12782 D28 -3.13386 0.00001 0.00008 0.00012 0.00021 -3.13366 D29 0.00414 -0.00001 -0.00004 -0.00007 -0.00010 0.00404 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.043672D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3164 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5376 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.0307 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.4295 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8671 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8484 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2843 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.448 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.8633 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9438 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7775 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7758 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.313 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.387 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.944 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4461 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8652 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0328 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4289 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5361 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8478 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8681 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2837 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.2347 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.5529 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.2091 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 169.0214 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 50.6648 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -70.0049 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -11.5171 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -129.8738 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 109.4565 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -174.9784 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -57.8955 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 63.6677 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -53.6205 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.4623 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -174.9744 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.4619 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.4552 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.892 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.049 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4079 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.9811 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5619 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6244 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9187 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0037 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2018 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5572 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347400 -0.356555 -0.421476 2 1 0 -0.848137 -1.063116 -1.060701 3 6 0 -2.456840 -0.708721 0.193366 4 1 0 -2.881489 -1.687995 0.079575 5 1 0 -2.989668 -0.030482 0.834642 6 6 0 -0.691106 0.996813 -0.289783 7 1 0 -1.368930 1.679679 0.210872 8 1 0 -0.476943 1.400133 -1.274268 9 6 0 0.639655 0.934232 0.512694 10 1 0 1.013417 1.943375 0.648165 11 1 0 0.427159 0.521880 1.493775 12 6 0 1.689454 0.097990 -0.178933 13 1 0 1.508043 -0.962012 -0.203292 14 6 0 2.774430 0.583854 -0.744343 15 1 0 2.995974 1.635520 -0.735909 16 1 0 3.488672 -0.048440 -1.236598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.316399 2.070315 0.000000 4 H 2.092179 2.413550 1.073431 0.000000 5 H 2.093131 3.040528 1.074778 1.824603 0.000000 6 C 1.509857 2.205058 2.502018 3.484594 2.757363 7 H 2.132270 3.067743 2.624559 3.694090 2.437321 8 H 2.137966 2.500198 3.243640 4.141408 3.578818 9 C 2.546996 2.945929 3.519878 4.411589 3.769125 10 H 3.465150 3.927416 4.391257 5.355412 4.467166 11 H 2.754794 3.265569 3.394538 4.222636 3.523388 12 C 3.080247 2.926611 4.240418 4.914274 4.789366 13 H 2.927070 2.509374 3.992717 4.458145 4.708976 14 C 4.240059 3.991940 5.469573 6.150574 6.007947 15 H 4.788750 4.708006 6.007677 6.801127 6.408596 16 H 4.913955 4.457401 6.150599 6.708159 6.801415 6 7 8 9 10 6 C 0.000000 7 H 1.084623 0.000000 8 H 1.085239 1.754829 0.000000 9 C 1.555252 2.163608 2.158028 0.000000 10 H 2.163591 2.436460 2.492395 1.084629 0.000000 11 H 2.158045 2.492443 3.041511 1.085223 1.754823 12 C 2.547006 3.465170 2.754743 1.509877 2.132267 13 H 2.946309 3.927727 3.266020 2.205102 3.067720 14 C 3.519532 4.390980 3.393901 2.502034 2.624604 15 H 3.768492 4.466623 3.522271 2.757363 2.437409 16 H 4.411299 5.355171 4.222071 3.484618 3.694123 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 H 2.500056 1.075689 0.000000 14 C 3.243871 1.316406 2.070307 0.000000 15 H 3.579175 2.093135 3.040525 1.074782 0.000000 16 H 4.141625 2.092195 2.413550 1.073429 1.824599 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 -1.510635 -0.438569 -0.299398 2 1 0 -1.109978 -1.395462 -0.583883 3 6 0 -2.727781 -0.366174 0.196811 4 1 0 -3.337735 -1.239142 0.331477 5 1 0 -3.167310 0.570855 0.486535 6 6 0 -0.597570 0.747493 -0.497481 7 1 0 -1.162234 1.664020 -0.365047 8 1 0 -0.200380 0.742462 -1.507410 9 6 0 0.597652 0.747625 0.497635 10 1 0 1.162302 1.664128 0.364932 11 1 0 0.200505 0.742860 1.507566 12 6 0 1.510770 -0.438463 0.299797 13 1 0 1.110448 -1.395237 0.585164 14 6 0 2.727576 -0.366235 -0.197284 15 1 0 3.166759 0.570661 -0.487973 16 1 0 3.337548 -1.239206 -0.331846 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381890 1.6562452 1.5526102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65877 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56501 -0.55839 -0.53462 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45903 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33533 0.34621 0.36222 0.37546 Alpha virt. eigenvalues -- 0.38047 0.39775 0.45087 0.49786 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89123 0.94309 Alpha virt. eigenvalues -- 0.94644 0.98749 1.01037 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11382 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19801 1.20941 1.28287 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37778 1.39430 1.41415 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45672 1.63143 1.64854 1.67810 Alpha virt. eigenvalues -- 1.72742 1.76909 1.99121 2.09028 2.35754 Alpha virt. eigenvalues -- 2.49752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292902 0.398311 0.541335 -0.051312 -0.054867 0.269558 2 H 0.398311 0.454071 -0.041775 -0.001997 0.002280 -0.038333 3 C 0.541335 -0.041775 5.196530 0.396486 0.399741 -0.081015 4 H -0.051312 -0.001997 0.396486 0.466162 -0.021691 0.002588 5 H -0.054867 0.002280 0.399741 -0.021691 0.469883 -0.001878 6 C 0.269558 -0.038333 -0.081015 0.002588 -0.001878 5.452932 7 H -0.050736 0.002160 0.001131 0.000060 0.002310 0.391613 8 H -0.046037 -0.000701 0.001474 -0.000060 0.000056 0.382230 9 C -0.089720 -0.000602 0.000614 -0.000067 0.000052 0.249695 10 H 0.003776 -0.000032 -0.000035 0.000001 -0.000002 -0.039384 11 H -0.000137 0.000242 0.001357 -0.000012 0.000085 -0.048017 12 C 0.000240 0.001728 0.000114 0.000002 0.000000 -0.089726 13 H 0.001724 0.000276 0.000110 -0.000002 0.000000 -0.000598 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.000613 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C -0.050736 -0.046037 -0.089720 0.003776 -0.000137 0.000240 2 H 0.002160 -0.000701 -0.000602 -0.000032 0.000242 0.001728 3 C 0.001131 0.001474 0.000614 -0.000035 0.001357 0.000114 4 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 5 H 0.002310 0.000056 0.000052 -0.000002 0.000085 0.000000 6 C 0.391613 0.382230 0.249695 -0.039384 -0.048017 -0.089726 7 H 0.496405 -0.022059 -0.039381 -0.002240 -0.000590 0.003776 8 H -0.022059 0.503039 -0.048024 -0.000591 0.003400 -0.000138 9 C -0.039381 -0.048024 5.452925 0.391614 0.382232 0.269570 10 H -0.002240 -0.000591 0.391614 0.496403 -0.022060 -0.050735 11 H -0.000590 0.003400 0.382232 -0.022060 0.503023 -0.046027 12 C 0.003776 -0.000138 0.269570 -0.050735 -0.046027 5.292913 13 H -0.000032 0.000242 -0.038328 0.002160 -0.000704 0.398316 14 C -0.000035 0.001360 -0.081021 0.001128 0.001477 0.541317 15 H -0.000002 0.000085 -0.001878 0.002309 0.000056 -0.054867 16 H 0.000001 -0.000012 0.002588 0.000060 -0.000060 -0.051308 13 14 15 16 1 C 0.001724 0.000114 0.000000 0.000002 2 H 0.000276 0.000110 0.000000 -0.000002 3 C 0.000110 0.000000 0.000000 0.000000 4 H -0.000002 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000598 0.000613 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001360 0.000085 -0.000012 9 C -0.038328 -0.081021 -0.001878 0.002588 10 H 0.002160 0.001128 0.002309 0.000060 11 H -0.000704 0.001477 0.000056 -0.000060 12 C 0.398316 0.541317 -0.054867 -0.051308 13 H 0.454078 -0.041781 0.002280 -0.001997 14 C -0.041781 5.196549 0.399740 0.396485 15 H 0.002280 0.399740 0.469887 -0.021692 16 H -0.001997 0.396485 -0.021692 0.466156 Mulliken atomic charges: 1 1 C -0.215154 2 H 0.224264 3 C -0.416067 4 H 0.209843 5 H 0.204031 6 C -0.450265 7 H 0.217620 8 H 0.225736 9 C -0.450270 10 H 0.217628 11 H 0.225734 12 C -0.215175 13 H 0.224256 14 C -0.416057 15 H 0.204030 16 H 0.209847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009110 3 C -0.002193 6 C -0.006908 9 C -0.006909 12 C 0.009081 14 C -0.002180 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5250 XY= -0.0011 XZ= -2.1788 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1376 YY= 2.4109 ZZ= -2.5485 XY= -0.0011 XZ= -2.1788 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0095 YYY= -1.6797 ZZZ= 0.0007 XYY= -0.0002 XXY= -0.4871 XXZ= -0.0073 XZZ= 0.0047 YZZ= 1.2952 YYZ= 0.0012 XYZ= -0.7455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4485 YYYY= -147.2865 ZZZZ= -92.3504 XXXY= -0.0141 XXXZ= -35.2150 YYYX= -0.0019 YYYZ= -0.0043 ZZZX= -2.2373 ZZZY= -0.0022 XXYY= -156.3813 XXZZ= -180.4308 YYZZ= -42.6984 XXYZ= -0.0069 YYXZ= -1.9398 ZZXY= -0.0008 N-N= 2.164669656620D+02 E-N=-9.711209441168D+02 KE= 2.312815525637D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_4||0,1|C,-1.3474 000705,-0.3565546278,-0.4214760222|H,-0.8481371021,-1.0631160712,-1.06 0701251|C,-2.4568396124,-0.7087207407,0.1933655876|H,-2.8814888012,-1. 6879949292,0.079575305|H,-2.9896679915,-0.030482152,0.8346417554|C,-0. 6911062161,0.9968131265,-0.2897827648|H,-1.368929733,1.6796792184,0.21 08720996|H,-0.4769434791,1.4001325761,-1.2742676219|C,0.6396546317,0.9 342322697,0.51269416|H,1.0134169766,1.9433750869,0.6481647318|H,0.4271 588287,0.5218798393,1.4937749377|C,1.6894542464,0.0979904369,-0.178932 834|H,1.508043302,-0.9620116709,-0.2032915211|C,2.7744302822,0.5838536 426,-0.7443432753|H,2.9959736075,1.6355203858,-0.7359085216|H,3.488671 8209,-0.0484396203,-1.2365975351||Version=IA32W-G09RevB.01|State=1-A|H F=-231.6915303|RMSD=3.268e-009|RMSF=1.044e-005|Dipole=-0.0083404,0.046 5293,0.0174581|Quadrupole=-0.4464291,1.5599597,-1.1135306,0.293459,-1. 8526255,0.7589506|PG=C01 [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 15:46:17 2011.