Entering Link 1 = C:\G03W\l1.exe PID= 2724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=cope_geometry_chair_freeze.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 5 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 2 B8 1 A7 7 D6 0 C 2 B9 1 A8 7 D7 0 H 10 B10 2 A9 1 D8 0 C 10 B11 2 A10 1 D9 0 H 12 B12 10 A11 2 D10 0 C 12 B13 10 A12 2 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 2.45476 B2 1.0513 B3 1.23083 B4 1.03886 B5 1.11849 B6 1.33796 B7 1.07557 B8 4.19194 B9 3.35125 B10 1.20523 B11 1.33677 B12 1.07557 B13 1.38341 B14 1.05087 B15 1.10875 A1 149.01627 A2 90.49981 A3 153.82449 A4 95.44753 A5 25.47133 A6 112.42633 A7 33.76168 A8 41.00291 A9 113.55869 A10 43.71785 A11 113.84812 A12 127.89188 A13 123.67417 A14 118.84668 D1 168.29183 D2 33.75702 D3 -141.15347 D4 12.46239 D5 -164.70273 D6 82.74015 D7 71.03708 D8 -118.77368 D9 138.40815 D10 -94.44255 D11 69.49265 D12 -172.00536 D13 21.00982 The following ModRedundant input section has been read: B 2 14 2.2000 F B 1 10 2.2000 F Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2308 estimate D2E/DX2 ! ! R2 R(1,5) 1.0389 estimate D2E/DX2 ! ! R3 R(1,7) 1.338 estimate D2E/DX2 ! ! R4 R(1,9) 2.5473 estimate D2E/DX2 ! ! R5 R(1,10) 2.2 Frozen ! ! R6 R(1,12) 2.4406 estimate D2E/DX2 ! ! R7 R(1,13) 2.5003 estimate D2E/DX2 ! ! R8 R(2,3) 1.0513 estimate D2E/DX2 ! ! R9 R(2,6) 1.1185 estimate D2E/DX2 ! ! R10 R(2,7) 1.3732 estimate D2E/DX2 ! ! R11 R(2,12) 2.5578 estimate D2E/DX2 ! ! R12 R(2,14) 2.2 Frozen ! ! R13 R(2,15) 2.2103 estimate D2E/DX2 ! ! R14 R(3,14) 2.2159 estimate D2E/DX2 ! ! R15 R(5,10) 2.4213 estimate D2E/DX2 ! ! R16 R(7,8) 1.0756 estimate D2E/DX2 ! ! R17 R(7,10) 2.4469 estimate D2E/DX2 ! ! R18 R(7,12) 2.2264 estimate D2E/DX2 ! ! R19 R(7,13) 2.5716 estimate D2E/DX2 ! ! R20 R(7,14) 2.3978 estimate D2E/DX2 ! ! R21 R(8,10) 2.3782 estimate D2E/DX2 ! ! R22 R(8,12) 2.4415 estimate D2E/DX2 ! ! R23 R(8,14) 2.3923 estimate D2E/DX2 ! ! R24 R(9,10) 1.0695 estimate D2E/DX2 ! ! R25 R(10,11) 1.2052 estimate D2E/DX2 ! ! R26 R(10,12) 1.3368 estimate D2E/DX2 ! ! R27 R(12,13) 1.0756 estimate D2E/DX2 ! ! R28 R(12,14) 1.3834 estimate D2E/DX2 ! ! R29 R(14,15) 1.0509 estimate D2E/DX2 ! ! R30 R(14,16) 1.1088 estimate D2E/DX2 ! ! A1 A(4,1,5) 107.55 estimate D2E/DX2 ! ! A2 A(4,1,7) 113.5917 estimate D2E/DX2 ! ! A3 A(5,1,7) 129.3058 estimate D2E/DX2 ! ! A4 A(3,2,6) 115.408 estimate D2E/DX2 ! ! A5 A(3,2,7) 124.5966 estimate D2E/DX2 ! ! A6 A(6,2,7) 118.9408 estimate D2E/DX2 ! ! A7 A(1,7,2) 129.756 estimate D2E/DX2 ! ! A8 A(1,7,8) 112.4263 estimate D2E/DX2 ! ! A9 A(2,7,8) 116.1985 estimate D2E/DX2 ! ! A10 A(9,10,11) 107.3529 estimate D2E/DX2 ! ! A11 A(9,10,12) 126.469 estimate D2E/DX2 ! ! A12 A(11,10,12) 115.431 estimate D2E/DX2 ! ! A13 A(10,12,13) 113.8481 estimate D2E/DX2 ! ! A14 A(10,12,14) 127.8919 estimate D2E/DX2 ! ! A15 A(13,12,14) 116.4417 estimate D2E/DX2 ! ! A16 A(12,14,15) 123.6742 estimate D2E/DX2 ! ! A17 A(12,14,16) 118.8467 estimate D2E/DX2 ! ! A18 A(15,14,16) 116.2763 estimate D2E/DX2 ! ! D1 D(4,1,7,2) -26.5373 estimate D2E/DX2 ! ! D2 D(4,1,7,8) 168.76 estimate D2E/DX2 ! ! D3 D(5,1,7,2) -168.0513 estimate D2E/DX2 ! ! D4 D(5,1,7,8) 27.246 estimate D2E/DX2 ! ! D5 D(3,2,7,1) -172.2439 estimate D2E/DX2 ! ! D6 D(3,2,7,8) -8.0151 estimate D2E/DX2 ! ! D7 D(6,2,7,1) 20.0626 estimate D2E/DX2 ! ! D8 D(6,2,7,8) -175.7085 estimate D2E/DX2 ! ! D9 D(9,10,12,13) 27.6774 estimate D2E/DX2 ! ! D10 D(9,10,12,14) -168.3874 estimate D2E/DX2 ! ! D11 D(11,10,12,13) 167.3295 estimate D2E/DX2 ! ! D12 D(11,10,12,14) -28.7353 estimate D2E/DX2 ! ! D13 D(10,12,14,15) -172.0054 estimate D2E/DX2 ! ! D14 D(10,12,14,16) 21.0098 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -8.4249 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -175.4097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.454762 3 1 0 0.541202 0.000000 3.356053 4 1 0 -1.205174 -0.249759 -0.010737 5 1 0 0.381002 -0.254645 -0.932322 6 1 0 -1.109053 -0.098776 2.560946 7 6 0 0.561846 -0.124171 1.207915 8 1 0 1.636141 -0.092965 1.165929 9 1 0 0.786158 2.192971 -1.030234 10 6 0 1.146395 1.876233 -0.074344 11 1 0 2.346753 1.983493 -0.088981 12 6 0 0.564446 2.100027 1.108117 13 1 0 -0.503948 2.211074 1.052906 14 6 0 1.099056 1.903865 2.368890 15 1 0 0.543175 1.986700 3.256848 16 1 0 2.201217 1.861511 2.481919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.454762 0.000000 3 H 3.399410 1.051296 0.000000 4 H 1.230828 2.755632 3.800984 0.000000 5 H 1.038860 3.417945 4.298914 1.834474 0.000000 6 H 2.792525 1.118495 1.834474 2.577903 3.800984 7 C 1.337964 1.373215 2.151823 2.150173 2.151823 8 H 2.011216 2.084872 2.450342 3.079318 2.450342 9 H 2.547263 4.191941 4.910055 3.312356 2.482853 10 C 2.200000 3.351246 3.956530 3.170767 2.421280 11 H 3.073990 3.989000 4.366064 4.196394 3.095911 12 C 2.440622 2.557765 3.076340 3.147202 3.121141 13 H 2.500285 2.666086 3.359416 2.771056 3.286949 14 C 3.231759 2.200000 2.215941 3.950974 4.009086 15 H 3.853450 2.210285 1.989176 4.328462 4.753848 16 H 3.804011 2.882936 2.642912 4.719565 4.410027 6 7 8 9 10 6 H 0.000000 7 C 2.150173 0.000000 8 H 3.079317 1.075568 0.000000 9 H 4.662671 3.229361 3.281936 0.000000 10 C 3.991548 2.446937 2.378207 1.069495 0.000000 11 H 4.827065 3.051243 2.528131 1.834474 1.205229 12 C 3.121865 2.226437 2.441533 2.151823 1.336773 13 H 2.824136 2.571637 3.146641 2.450342 2.026436 14 C 2.987173 2.397788 2.392259 3.425717 2.443849 15 H 2.750154 2.941812 3.145079 4.298914 3.387170 16 H 3.847969 2.872901 2.423038 3.800984 2.765383 11 12 13 14 15 11 H 0.000000 12 C 2.150173 0.000000 13 H 3.079318 1.075568 0.000000 14 C 2.757575 1.383415 2.096620 0.000000 15 H 3.800984 2.151823 2.450342 1.050874 0.000000 16 H 2.577903 2.150173 3.079317 1.108751 1.834474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598966 1.502399 0.079832 2 6 0 -1.625733 0.464975 0.061788 3 1 0 -2.336505 -0.134932 -0.428252 4 1 0 0.279004 2.197172 1.044122 5 1 0 1.423197 1.948740 -0.368110 6 1 0 -1.976276 0.948999 1.007235 7 6 0 -0.432153 0.865251 -0.486723 8 1 0 -0.171907 0.422956 -1.431971 9 1 0 2.507997 -0.158728 0.371045 10 6 0 1.593658 -0.451621 -0.100144 11 1 0 1.882304 -1.018162 -1.124006 12 6 0 0.491801 -0.897339 0.511582 13 1 0 0.374076 -0.531717 1.516224 14 6 0 -0.619520 -1.487424 -0.063398 15 1 0 -1.502159 -1.704919 0.463840 16 1 0 -0.521849 -1.946853 -1.067746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6033595 4.3030185 2.5804587 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 235.2186239603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.442207060 A.U. after 14 cycles Convg = 0.7185D-08 -V/T = 2.0002 S**2 = 0.0000 ********************************************************************** 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 -- -11.18102 -11.17862 -11.17329 -11.17027 -11.15600 Alpha occ. eigenvalues -- -11.15083 -1.13006 -1.03378 -0.96133 -0.87959 Alpha occ. eigenvalues -- -0.76355 -0.75042 -0.65482 -0.64965 -0.60524 Alpha occ. eigenvalues -- -0.58511 -0.54389 -0.52791 -0.51488 -0.47037 Alpha occ. eigenvalues -- -0.45163 -0.28754 -0.26820 Alpha virt. eigenvalues -- 0.10276 0.19331 0.23105 0.26867 0.28815 Alpha virt. eigenvalues -- 0.30451 0.32048 0.32820 0.33633 0.36519 Alpha virt. eigenvalues -- 0.38173 0.39232 0.43923 0.53522 0.57795 Alpha virt. eigenvalues -- 0.59662 0.62199 0.87519 0.90753 0.92249 Alpha virt. eigenvalues -- 0.95361 0.96679 1.02710 1.05847 1.07418 Alpha virt. eigenvalues -- 1.09215 1.10748 1.16050 1.17370 1.18356 Alpha virt. eigenvalues -- 1.24267 1.25423 1.29092 1.29791 1.31732 Alpha virt. eigenvalues -- 1.32176 1.35611 1.40338 1.41397 1.42709 Alpha virt. eigenvalues -- 1.44038 1.45380 1.61499 1.63421 1.64543 Alpha virt. eigenvalues -- 1.86206 1.91102 2.08917 2.14008 2.38094 Alpha virt. eigenvalues -- 2.53333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403444 -0.083685 0.002360 0.383177 0.402372 0.001345 2 C -0.083685 5.363580 0.399133 -0.001520 0.002052 0.390200 3 H 0.002360 0.399133 0.444549 0.000075 -0.000041 -0.021417 4 H 0.383177 -0.001520 0.000075 0.553100 -0.027878 0.003143 5 H 0.402372 0.002052 -0.000041 -0.027878 0.436417 0.000004 6 H 0.001345 0.390200 -0.021417 0.003143 0.000004 0.471402 7 C 0.453039 0.494074 -0.044518 -0.067049 -0.040191 -0.055720 8 H -0.056280 -0.044929 -0.001042 0.003298 -0.002082 0.002302 9 H -0.012622 0.000006 -0.000001 0.000153 -0.001312 0.000005 10 C 0.056275 -0.015133 0.000127 0.001809 -0.015835 0.000102 11 H 0.001140 0.000230 0.000007 0.000008 0.000150 -0.000002 12 C -0.107021 -0.074398 0.000701 0.000488 -0.000369 0.000715 13 H 0.001035 0.001767 0.000144 0.000470 0.000185 0.000326 14 C -0.025714 0.012705 -0.021225 0.000239 0.000116 0.000318 15 H 0.000184 -0.019814 -0.005409 0.000014 -0.000002 0.000347 16 H 0.000329 -0.001194 0.000080 -0.000004 0.000007 0.000029 7 8 9 10 11 12 1 C 0.453039 -0.056280 -0.012622 0.056275 0.001140 -0.107021 2 C 0.494074 -0.044929 0.000006 -0.015133 0.000230 -0.074398 3 H -0.044518 -0.001042 -0.000001 0.000127 0.000007 0.000701 4 H -0.067049 0.003298 0.000153 0.001809 0.000008 0.000488 5 H -0.040191 -0.002082 -0.001312 -0.015835 0.000150 -0.000369 6 H -0.055720 0.002302 0.000005 0.000102 -0.000002 0.000715 7 C 5.552215 0.409398 0.000648 -0.095086 -0.000590 -0.267205 8 H 0.409398 0.468959 0.000238 -0.000377 0.000664 -0.013230 9 H 0.000648 0.000238 0.444491 0.397555 -0.028762 -0.040103 10 C -0.095086 -0.000377 0.397555 5.401145 0.383381 0.449548 11 H -0.000590 0.000664 -0.028762 0.383381 0.535624 -0.064209 12 C -0.267205 -0.013230 -0.040103 0.449548 -0.064209 5.526377 13 H -0.005507 0.000920 -0.002609 -0.054198 0.003052 0.406156 14 C -0.095906 -0.002047 0.002443 -0.095655 -0.001206 0.501788 15 H -0.000494 0.000495 -0.000041 0.002566 0.000058 -0.042979 16 H -0.000296 0.000130 -0.000016 0.001519 0.002897 -0.056421 13 14 15 16 1 C 0.001035 -0.025714 0.000184 0.000329 2 C 0.001767 0.012705 -0.019814 -0.001194 3 H 0.000144 -0.021225 -0.005409 0.000080 4 H 0.000470 0.000239 0.000014 -0.000004 5 H 0.000185 0.000116 -0.000002 0.000007 6 H 0.000326 0.000318 0.000347 0.000029 7 C -0.005507 -0.095906 -0.000494 -0.000296 8 H 0.000920 -0.002047 0.000495 0.000130 9 H -0.002609 0.002443 -0.000041 -0.000016 10 C -0.054198 -0.095655 0.002566 0.001519 11 H 0.003052 -0.001206 0.000058 0.002897 12 C 0.406156 0.501788 -0.042979 -0.056421 13 H 0.459019 -0.041833 -0.001167 0.002192 14 C -0.041833 5.433928 0.397881 0.391559 15 H -0.001167 0.397881 0.444161 -0.020819 16 H 0.002192 0.391559 -0.020819 0.472181 Mulliken atomic charges: 1 1 C -0.419377 2 C -0.423074 3 H 0.246478 4 H 0.150478 5 H 0.246407 6 H 0.206900 7 C -0.236811 8 H 0.233585 9 H 0.239929 10 C -0.417744 11 H 0.167559 12 C -0.219836 13 H 0.230049 14 C -0.457390 15 H 0.245020 16 H 0.207828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022493 2 C 0.030304 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.003226 8 H 0.000000 9 H 0.000000 10 C -0.010256 11 H 0.000000 12 C 0.010213 13 H 0.000000 14 C -0.004542 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 556.3404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2695 Y= -0.1807 Z= -0.0912 Tot= 0.3371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1744 YY= -43.0399 ZZ= -38.8239 XY= 3.2409 XZ= -1.7462 YZ= 3.2893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1717 YY= -3.6938 ZZ= 0.5222 XY= 3.2409 XZ= -1.7462 YZ= 3.2893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4446 YYY= 3.0009 ZZZ= -0.1078 XYY= -0.0309 XXY= -1.7233 XXZ= 1.2627 XZZ= -0.5650 YZZ= -1.1776 YYZ= -0.9351 XYZ= -1.2275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.3039 YYYY= -350.7213 ZZZZ= -95.0204 XXXY= 13.5712 XXXZ= -3.8754 YYYX= 15.4210 YYYZ= 14.9935 ZZZX= -3.0508 ZZZY= 5.8228 XXYY= -112.1973 XXZZ= -73.2411 YYZZ= -70.3908 XXYZ= 4.3931 YYXZ= -6.4552 ZZXY= 0.4652 N-N= 2.352186239603D+02 E-N=-1.008548420923D+03 KE= 2.314027807222D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.101825746 -0.052944794 -0.001133627 2 6 -0.024561662 -0.028882976 -0.032005973 3 1 0.010845917 -0.022023945 0.008424969 4 1 0.059196323 0.034892747 -0.001477178 5 1 0.024688879 -0.010117859 -0.015774867 6 1 0.025076545 0.017082328 -0.002688298 7 6 0.024431510 -0.106655043 0.033745884 8 1 0.000402532 -0.008178520 0.007606477 9 1 -0.014480769 -0.000724697 0.003806551 10 6 0.081418206 0.051365544 -0.024283530 11 1 -0.056731004 -0.027568365 0.001101914 12 6 -0.011190072 0.103100523 0.044241621 13 1 -0.000796332 0.003032324 0.005980293 14 6 0.014001155 0.036063370 -0.035413375 15 1 -0.008176917 0.023997941 0.008620777 16 1 -0.022298566 -0.012438578 -0.000751637 ------------------------------------------------------------------- Cartesian Forces: Max 0.106655043 RMS 0.037387720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065029996 RMS 0.019978606 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02139 0.02380 0.02418 0.02504 0.02555 Eigenvalues --- 0.02575 0.02708 0.02790 0.02824 0.03051 Eigenvalues --- 0.03180 0.03563 0.03731 0.03848 0.11930 Eigenvalues --- 0.13180 0.13871 0.14852 0.15577 0.15669 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18827 0.22545 0.24287 0.31717 0.32547 Eigenvalues --- 0.32733 0.34574 0.35372 0.37705 0.38619 Eigenvalues --- 0.38815 0.42664 0.45423 0.52380 0.54152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03971627D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.05451017 RMS(Int)= 0.00210580 Iteration 2 RMS(Cart)= 0.00193943 RMS(Int)= 0.00059367 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00059367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059367 Iteration 1 RMS(Cart)= 0.00020430 RMS(Int)= 0.00009524 Iteration 2 RMS(Cart)= 0.00008876 RMS(Int)= 0.00010630 Iteration 3 RMS(Cart)= 0.00003857 RMS(Int)= 0.00011687 Iteration 4 RMS(Cart)= 0.00001676 RMS(Int)= 0.00012225 Iteration 5 RMS(Cart)= 0.00000729 RMS(Int)= 0.00012472 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00012581 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00012629 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00012650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32593 -0.06503 0.00000 -0.08109 -0.08109 2.24484 R2 1.96316 0.02604 0.00000 0.02042 0.01996 1.98312 R3 2.52839 0.01081 0.00000 0.00718 0.00720 2.53558 R4 4.81363 -0.00252 0.00000 -0.00415 -0.00329 4.81034 R5 4.15740 -0.00059 0.00000 0.00000 0.00000 4.15740 R6 4.61211 0.01822 0.00000 0.04528 0.04511 4.65721 R7 4.72485 0.01173 0.00000 0.04357 0.04366 4.76851 R8 1.98666 0.00924 0.00000 0.00742 0.00692 1.99359 R9 2.11365 -0.02663 0.00000 -0.02597 -0.02597 2.08767 R10 2.59500 -0.03708 0.00000 -0.02598 -0.02541 2.56959 R11 4.83348 0.01446 0.00000 0.05492 0.05400 4.88747 R12 4.15740 -0.01378 0.00000 0.00000 0.00000 4.15740 R13 4.17683 0.01763 0.00000 0.05322 0.05495 4.23178 R14 4.18752 0.01412 0.00000 0.04547 0.04727 4.23479 R15 4.57556 -0.00083 0.00000 -0.00062 0.00046 4.57602 R16 2.03253 -0.01502 0.00000 -0.01279 -0.01267 2.01986 R17 4.62404 0.01524 0.00000 0.03851 0.03848 4.66252 R18 4.20736 0.03512 0.00000 0.09447 0.09379 4.30115 R19 4.85969 0.02964 0.00000 0.08763 0.08727 4.94696 R20 4.53116 0.00770 0.00000 0.04444 0.04399 4.57516 R21 4.49416 0.01143 0.00000 0.03785 0.03791 4.53207 R22 4.61383 0.02069 0.00000 0.07008 0.07000 4.68383 R23 4.52071 0.02065 0.00000 0.05415 0.05370 4.57442 R24 2.02105 0.00255 0.00000 0.00164 0.00120 2.02225 R25 2.27755 -0.05897 0.00000 -0.06984 -0.06984 2.20771 R26 2.52614 0.00917 0.00000 0.00593 0.00607 2.53221 R27 2.03253 -0.01744 0.00000 -0.01410 -0.01394 2.01859 R28 2.61428 -0.04529 0.00000 -0.03283 -0.03217 2.58210 R29 1.98586 0.00914 0.00000 0.00751 0.00704 1.99291 R30 2.09524 -0.02177 0.00000 -0.02073 -0.02073 2.07450 A1 1.87710 0.00972 0.00000 0.02024 0.02035 1.89745 A2 1.98255 0.02296 0.00000 0.04014 0.04023 2.02278 A3 2.25681 -0.02583 0.00000 -0.03637 -0.03653 2.22028 A4 2.01425 0.00707 0.00000 0.01189 0.01228 2.02653 A5 2.17462 -0.01745 0.00000 -0.02714 -0.02779 2.14683 A6 2.07591 0.01112 0.00000 0.01817 0.01855 2.09446 A7 2.26467 0.01311 0.00000 0.01241 0.01226 2.27693 A8 1.96221 0.00330 0.00000 0.00403 0.00350 1.96571 A9 2.02805 -0.01880 0.00000 -0.02380 -0.02371 2.00434 A10 1.87366 0.00955 0.00000 0.02138 0.02112 1.89478 A11 2.20730 -0.01806 0.00000 -0.02317 -0.02345 2.18385 A12 2.01465 0.01876 0.00000 0.03466 0.03443 2.04908 A13 1.98702 -0.00608 0.00000 -0.00969 -0.00988 1.97714 A14 2.23213 0.01280 0.00000 0.01435 0.01392 2.24606 A15 2.03229 -0.00916 0.00000 -0.01225 -0.01223 2.02006 A16 2.15852 -0.01642 0.00000 -0.02484 -0.02510 2.13342 A17 2.07427 0.01224 0.00000 0.01966 0.01984 2.09411 A18 2.02940 0.00526 0.00000 0.00882 0.00901 2.03841 D1 -0.46316 0.01340 0.00000 0.04199 0.04154 -0.42162 D2 2.94542 0.02761 0.00000 0.07991 0.08031 3.02572 D3 -2.93305 -0.00570 0.00000 -0.01364 -0.01481 -2.94786 D4 0.47553 0.00851 0.00000 0.02428 0.02395 0.49949 D5 -3.00622 -0.00179 0.00000 -0.00501 -0.00340 -3.00963 D6 -0.13989 -0.01347 0.00000 -0.04039 -0.03931 -0.17920 D7 0.35016 -0.00712 0.00000 -0.02360 -0.02331 0.32685 D8 -3.06669 -0.01879 0.00000 -0.05899 -0.05922 -3.12591 D9 0.48306 0.00410 0.00000 0.01151 0.01123 0.49429 D10 -2.93891 -0.00837 0.00000 -0.02382 -0.02487 -2.96379 D11 2.92045 0.02642 0.00000 0.07671 0.07716 2.99761 D12 -0.50153 0.01395 0.00000 0.04138 0.04105 -0.46047 D13 -3.00206 0.00136 0.00000 0.00198 0.00374 -2.99832 D14 0.36669 -0.00528 0.00000 -0.01888 -0.01848 0.34821 D15 -0.14704 -0.01085 0.00000 -0.03364 -0.03265 -0.17970 D16 -3.06148 -0.01749 0.00000 -0.05450 -0.05487 -3.11635 Item Value Threshold Converged? Maximum Force 0.065030 0.000450 NO RMS Force 0.020159 0.000300 NO Maximum Displacement 0.173322 0.001800 NO RMS Displacement 0.054684 0.001200 NO Predicted change in Energy=-3.872903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003116 -0.002538 0.003012 2 6 0 0.033190 -0.019840 2.455756 3 1 0 0.613907 -0.048060 3.336047 4 1 0 -1.173432 -0.159940 -0.042844 5 1 0 0.414690 -0.267184 -0.925352 6 1 0 -1.061969 -0.064111 2.594100 7 6 0 0.567134 -0.147883 1.211778 8 1 0 1.634605 -0.107619 1.175006 9 1 0 0.760475 2.202022 -1.019731 10 6 0 1.138870 1.880133 -0.071902 11 1 0 2.306320 1.891775 -0.114121 12 6 0 0.562067 2.126006 1.112333 13 1 0 -0.498448 2.237790 1.050317 14 6 0 1.064876 1.921192 2.366229 15 1 0 0.475687 2.032885 3.233733 16 1 0 2.148128 1.820930 2.513304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452989 0.000000 3 H 3.388843 1.054960 0.000000 4 H 1.187916 2.778231 3.824135 0.000000 5 H 1.049424 3.411541 4.271677 1.820014 0.000000 6 H 2.802130 1.104750 1.832841 2.641038 3.822081 7 C 1.341774 1.359770 2.127127 2.145645 2.145879 8 H 2.011559 2.052451 2.390704 3.061204 2.434165 9 H 2.545522 4.188631 4.904810 3.205179 2.495086 10 C 2.200000 3.349848 3.950649 3.083745 2.421525 11 H 2.984441 3.927552 4.304751 4.040209 2.982862 12 C 2.464491 2.586340 3.110330 3.093855 3.146623 13 H 2.523388 2.711972 3.418626 2.720242 3.318431 14 C 3.226896 2.199999 2.240953 3.891627 4.005775 15 H 3.847574 2.239360 2.088039 4.273644 4.753107 16 H 3.771959 2.804409 2.554185 4.635785 4.380569 6 7 8 9 10 6 H 0.000000 7 C 2.138179 0.000000 8 H 3.047496 1.068862 0.000000 9 H 4.638582 3.246394 3.303850 0.000000 10 C 3.966276 2.467300 2.398269 1.070129 0.000000 11 H 4.743977 2.990482 2.471969 1.818246 1.168271 12 C 3.103182 2.276068 2.478578 2.142625 1.339987 13 H 2.828351 2.617819 3.172761 2.423070 2.016955 14 C 2.918360 2.421069 2.420677 3.411195 2.439598 15 H 2.677856 2.975301 3.187978 4.266342 3.374962 16 H 3.723524 2.840728 2.402925 3.814860 2.775860 11 12 13 14 15 11 H 0.000000 12 C 2.145104 0.000000 13 H 3.056528 1.068192 0.000000 14 C 2.773839 1.366390 2.067810 0.000000 15 H 3.818279 2.125199 2.399631 1.054601 0.000000 16 H 2.633136 2.138080 3.052617 1.097780 1.833304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623656 1.489134 0.114545 2 6 0 -1.617655 0.493637 0.062884 3 1 0 -2.329972 -0.061233 -0.482703 4 1 0 0.400935 2.084285 1.118205 5 1 0 1.446736 1.931122 -0.363446 6 1 0 -1.952764 0.888945 1.038541 7 6 0 -0.434628 0.904219 -0.467062 8 1 0 -0.198629 0.481381 -1.419942 9 1 0 2.500546 -0.213700 0.353963 10 6 0 1.583128 -0.475346 -0.130870 11 1 0 1.831164 -0.910049 -1.186507 12 6 0 0.490409 -0.943306 0.487632 13 1 0 0.401702 -0.609262 1.498364 14 6 0 -0.641693 -1.473981 -0.063502 15 1 0 -1.496578 -1.696790 0.512441 16 1 0 -0.622448 -1.860842 -1.090677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5986093 4.2889087 2.5768561 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 235.4193088392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.480782563 A.U. after 13 cycles Convg = 0.5769D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.080345588 -0.036501140 -0.012083905 2 6 -0.021058731 -0.017677556 -0.019691606 3 1 0.007759877 -0.018800778 0.007417354 4 1 0.050490368 0.026354488 0.001337201 5 1 0.019402842 -0.008686059 -0.008492574 6 1 0.018405554 0.012118268 -0.001780164 7 6 0.022860002 -0.095744038 0.024423925 8 1 0.006396064 -0.011059088 0.004454919 9 1 -0.012499051 0.000183806 0.003489472 10 6 0.064334705 0.032787821 -0.026609849 11 1 -0.046703746 -0.019679739 0.002981982 12 6 -0.012122366 0.092495578 0.032251927 13 1 -0.006884420 0.007038273 0.004620678 14 6 0.011512221 0.024725927 -0.020012265 15 1 -0.005322659 0.020463321 0.007953094 16 1 -0.016225072 -0.008019082 -0.000260189 ------------------------------------------------------------------- Cartesian Forces: Max 0.095744038 RMS 0.030545348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053550867 RMS 0.015555732 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.96D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41478. Iteration 1 RMS(Cart)= 0.07659452 RMS(Int)= 0.00445985 Iteration 2 RMS(Cart)= 0.00379281 RMS(Int)= 0.00199146 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00199145 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00199145 Iteration 1 RMS(Cart)= 0.00055111 RMS(Int)= 0.00023864 Iteration 2 RMS(Cart)= 0.00022702 RMS(Int)= 0.00026603 Iteration 3 RMS(Cart)= 0.00009352 RMS(Int)= 0.00029091 Iteration 4 RMS(Cart)= 0.00003851 RMS(Int)= 0.00030295 Iteration 5 RMS(Cart)= 0.00001585 RMS(Int)= 0.00030821 Iteration 6 RMS(Cart)= 0.00000652 RMS(Int)= 0.00031044 Iteration 7 RMS(Cart)= 0.00000268 RMS(Int)= 0.00031138 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00031177 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24484 -0.05355 -0.11473 0.00000 -0.11473 2.13011 R2 1.98312 0.01768 0.02824 0.00000 0.02672 2.00984 R3 2.53558 0.01078 0.01019 0.00000 0.01037 2.54596 R4 4.81034 -0.00273 -0.00465 0.00000 -0.00181 4.80853 R5 4.15740 -0.00588 0.00000 0.00000 0.00000 4.15740 R6 4.65721 0.01505 0.06382 0.00000 0.06317 4.72039 R7 4.76851 0.01408 0.06177 0.00000 0.06208 4.83060 R8 1.99359 0.00767 0.00980 0.00000 0.00808 2.00166 R9 2.08767 -0.01895 -0.03675 0.00000 -0.03675 2.05093 R10 2.56959 -0.01978 -0.03595 0.00000 -0.03392 2.53567 R11 4.88747 0.00924 0.07639 0.00000 0.07283 4.96031 R12 4.15740 -0.01170 0.00000 0.00000 0.00000 4.15740 R13 4.23178 0.01495 0.07774 0.00000 0.08297 4.31475 R14 4.23479 0.01202 0.06687 0.00000 0.07248 4.30726 R15 4.57602 -0.00088 0.00066 0.00000 0.00429 4.58031 R16 2.01986 -0.00824 -0.01793 0.00000 -0.01753 2.00233 R17 4.66252 0.01250 0.05444 0.00000 0.05418 4.71670 R18 4.30115 0.02735 0.13269 0.00000 0.13031 4.43146 R19 4.94696 0.02628 0.12347 0.00000 0.12229 5.06925 R20 4.57516 0.00662 0.06224 0.00000 0.06052 4.63567 R21 4.53207 0.01290 0.05364 0.00000 0.05383 4.58590 R22 4.68383 0.02066 0.09904 0.00000 0.09896 4.78279 R23 4.57442 0.01734 0.07598 0.00000 0.07419 4.64860 R24 2.02225 0.00278 0.00169 0.00000 0.00024 2.02249 R25 2.20771 -0.04697 -0.09881 0.00000 -0.09881 2.10890 R26 2.53221 0.01078 0.00859 0.00000 0.00932 2.54153 R27 2.01859 -0.00967 -0.01972 0.00000 -0.01922 1.99937 R28 2.58210 -0.02557 -0.04552 0.00000 -0.04301 2.53909 R29 1.99291 0.00761 0.00996 0.00000 0.00834 2.00125 R30 2.07450 -0.01531 -0.02933 0.00000 -0.02933 2.04517 A1 1.89745 0.00928 0.02879 0.00000 0.02881 1.92626 A2 2.02278 0.01763 0.05692 0.00000 0.05695 2.07973 A3 2.22028 -0.02171 -0.05169 0.00000 -0.05233 2.16795 A4 2.02653 0.00428 0.01737 0.00000 0.01824 2.04477 A5 2.14683 -0.01226 -0.03932 0.00000 -0.04083 2.10600 A6 2.09446 0.00846 0.02624 0.00000 0.02710 2.12155 A7 2.27693 0.00926 0.01735 0.00000 0.01608 2.29301 A8 1.96571 -0.00091 0.00496 0.00000 0.00339 1.96910 A9 2.00434 -0.01101 -0.03354 0.00000 -0.03282 1.97152 A10 1.89478 0.00894 0.02987 0.00000 0.02871 1.92349 A11 2.18385 -0.01536 -0.03318 0.00000 -0.03428 2.14957 A12 2.04908 0.01386 0.04872 0.00000 0.04768 2.09677 A13 1.97714 -0.00651 -0.01398 0.00000 -0.01440 1.96275 A14 2.24606 0.00879 0.01970 0.00000 0.01764 2.26370 A15 2.02006 -0.00499 -0.01731 0.00000 -0.01702 2.00304 A16 2.13342 -0.01070 -0.03552 0.00000 -0.03579 2.09762 A17 2.09411 0.00880 0.02807 0.00000 0.02824 2.12234 A18 2.03841 0.00252 0.01274 0.00000 0.01291 2.05132 D1 -0.42162 0.01052 0.05878 0.00000 0.05743 -0.36418 D2 3.02572 0.02374 0.11362 0.00000 0.11495 3.14067 D3 -2.94786 -0.00446 -0.02095 0.00000 -0.02500 -2.97286 D4 0.49949 0.00876 0.03389 0.00000 0.03251 0.53200 D5 -3.00963 -0.00024 -0.00482 0.00000 0.00045 -3.00918 D6 -0.17920 -0.01218 -0.05561 0.00000 -0.05204 -0.23123 D7 0.32685 -0.00381 -0.03298 0.00000 -0.03208 0.29477 D8 -3.12591 -0.01576 -0.08378 0.00000 -0.08457 3.07271 D9 0.49429 0.00481 0.01589 0.00000 0.01483 0.50912 D10 -2.96379 -0.00697 -0.03519 0.00000 -0.03873 -3.00252 D11 2.99761 0.02252 0.10916 0.00000 0.11063 3.10824 D12 -0.46047 0.01074 0.05808 0.00000 0.05707 -0.40340 D13 -2.99832 0.00208 0.00529 0.00000 0.01083 -2.98749 D14 0.34821 -0.00193 -0.02614 0.00000 -0.02488 0.32333 D15 -0.17970 -0.01009 -0.04620 0.00000 -0.04316 -0.22285 D16 -3.11635 -0.01410 -0.07763 0.00000 -0.07887 3.08797 Item Value Threshold Converged? Maximum Force 0.053551 0.000450 NO RMS Force 0.015648 0.000300 NO Maximum Displacement 0.231011 0.001800 NO RMS Displacement 0.076218 0.001200 NO Predicted change in Energy=-4.024752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006422 -0.005435 0.007132 2 6 0 0.077155 -0.043947 2.456451 3 1 0 0.711258 -0.111531 3.302220 4 1 0 -1.116590 -0.039311 -0.083878 5 1 0 0.460950 -0.286758 -0.912338 6 1 0 -0.991935 -0.010275 2.640292 7 6 0 0.572568 -0.181028 1.216993 8 1 0 1.630537 -0.130848 1.186848 9 1 0 0.726295 2.216520 -1.002574 10 6 0 1.129596 1.884744 -0.068377 11 1 0 2.236919 1.769529 -0.145704 12 6 0 0.560808 2.161894 1.118414 13 1 0 -0.488503 2.276836 1.046677 14 6 0 1.019219 1.941907 2.362119 15 1 0 0.386222 2.093494 3.197491 16 1 0 2.068293 1.759769 2.555901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.450643 0.000000 3 H 3.371298 1.059234 0.000000 4 H 1.127204 2.806835 3.848623 0.000000 5 H 1.063561 3.399264 4.225619 1.798947 0.000000 6 H 2.816074 1.085304 1.830100 2.727175 3.848181 7 C 1.347263 1.341820 2.090989 2.136727 2.134874 8 H 2.011270 2.008094 2.306565 3.028173 2.408075 9 H 2.544564 4.182816 4.894006 3.054341 2.518918 10 C 2.200000 3.346974 3.939676 2.957631 2.423794 11 H 2.854641 3.837251 4.213575 3.810742 2.823139 12 C 2.497921 2.624881 3.155963 3.017362 3.182738 13 H 2.556241 2.773710 3.497313 2.652769 3.363215 14 C 3.219295 2.200000 2.279306 3.803919 4.000085 15 H 3.837726 2.283269 2.231312 4.192217 4.749934 16 H 3.723370 2.688478 2.429054 4.510943 4.335955 6 7 8 9 10 6 H 0.000000 7 C 2.121934 0.000000 8 H 3.000732 1.059588 0.000000 9 H 4.602325 3.270832 3.334870 0.000000 10 C 3.927961 2.495971 2.426755 1.070257 0.000000 11 H 4.621145 2.903737 2.398922 1.793324 1.115983 12 C 3.073344 2.345025 2.530943 2.128135 1.344918 13 H 2.832654 2.682532 3.210439 2.383024 2.003828 14 C 2.816582 2.453093 2.459935 3.388565 2.433672 15 H 2.575972 3.021680 3.246336 4.215605 3.355901 16 H 3.536265 2.792233 2.374946 3.830447 2.789912 11 12 13 14 15 11 H 0.000000 12 C 2.135719 0.000000 13 H 3.017791 1.058023 0.000000 14 C 2.793150 1.343628 2.028741 0.000000 15 H 3.834969 2.087515 2.329111 1.059014 0.000000 16 H 2.706881 2.121458 3.013689 1.082258 1.830948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627784 1.481214 0.165707 2 6 0 -1.615678 0.499786 0.069118 3 1 0 -2.315665 0.001772 -0.550542 4 1 0 0.523469 1.924945 1.196634 5 1 0 1.434517 1.939181 -0.354494 6 1 0 -1.937759 0.756787 1.073159 7 6 0 -0.456089 0.950712 -0.433378 8 1 0 -0.245014 0.564004 -1.397033 9 1 0 2.492603 -0.242399 0.328227 10 6 0 1.577197 -0.473794 -0.175695 11 1 0 1.777385 -0.717395 -1.246210 12 6 0 0.506623 -0.997830 0.447252 13 1 0 0.451699 -0.713258 1.464805 14 6 0 -0.641551 -1.467990 -0.068484 15 1 0 -1.447584 -1.721537 0.569901 16 1 0 -0.723363 -1.744689 -1.111569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995505 4.2700832 2.5701979 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 235.8217183467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.519932954 A.U. after 13 cycles Convg = 0.3488D-08 -V/T = 1.9991 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041914743 -0.015043301 -0.024629450 2 6 -0.015953203 -0.004826933 -0.001991571 3 1 0.003059761 -0.014314681 0.007434653 4 1 0.028454751 0.015281328 0.003823996 5 1 0.011572926 -0.006453950 -0.000372859 6 1 0.007166127 0.005635354 0.000018045 7 6 0.019871907 -0.080264638 0.010051610 8 1 0.015059956 -0.015464027 -0.000065878 9 1 -0.009689003 0.001318243 0.002214227 10 6 0.033776821 0.009734838 -0.028502285 11 1 -0.024277221 -0.010917568 0.004471526 12 6 -0.012910506 0.077542602 0.013124360 13 1 -0.015378257 0.013204659 0.002455851 14 6 0.008496451 0.011260415 0.002870514 15 1 -0.001178275 0.015524244 0.008239987 16 1 -0.006157491 -0.002216586 0.000857274 ------------------------------------------------------------------- Cartesian Forces: Max 0.080264638 RMS 0.021442201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029116947 RMS 0.009894101 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.774 Quartic linear search produced a step of 1.00156. Iteration 1 RMS(Cart)= 0.07522318 RMS(Int)= 0.00450013 Iteration 2 RMS(Cart)= 0.00377842 RMS(Int)= 0.00219041 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00219039 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00219039 Iteration 1 RMS(Cart)= 0.00041300 RMS(Int)= 0.00018321 Iteration 2 RMS(Cart)= 0.00016428 RMS(Int)= 0.00020409 Iteration 3 RMS(Cart)= 0.00006548 RMS(Int)= 0.00022265 Iteration 4 RMS(Cart)= 0.00002619 RMS(Int)= 0.00023147 Iteration 5 RMS(Cart)= 0.00001053 RMS(Int)= 0.00023527 Iteration 6 RMS(Cart)= 0.00000427 RMS(Int)= 0.00023686 Iteration 7 RMS(Cart)= 0.00000175 RMS(Int)= 0.00023752 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00023780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13011 -0.02912 -0.11491 0.00000 -0.11491 2.01520 R2 2.00984 0.00759 0.02676 0.00000 0.02506 2.03490 R3 2.54596 0.01196 0.01039 0.00000 0.01078 2.55674 R4 4.80853 -0.00415 -0.00181 0.00000 0.00135 4.80988 R5 4.15740 -0.01227 0.00000 0.00000 0.00000 4.15740 R6 4.72039 0.01100 0.06327 0.00000 0.06252 4.78291 R7 4.83060 0.01638 0.06218 0.00000 0.06253 4.89312 R8 2.00166 0.00630 0.00809 0.00000 0.00616 2.00783 R9 2.05093 -0.00688 -0.03681 0.00000 -0.03681 2.01412 R10 2.53567 0.00501 -0.03397 0.00000 -0.03171 2.50397 R11 4.96031 0.00454 0.07295 0.00000 0.06869 5.02900 R12 4.15740 -0.00538 0.00000 0.00000 0.00000 4.15740 R13 4.31475 0.00971 0.08310 0.00000 0.08817 4.40292 R14 4.30726 0.00779 0.07259 0.00000 0.07825 4.38551 R15 4.58031 -0.00146 0.00429 0.00000 0.00830 4.58861 R16 2.00233 0.00170 -0.01755 0.00000 -0.01710 1.98523 R17 4.71670 0.00907 0.05427 0.00000 0.05382 4.77052 R18 4.43146 0.01730 0.13051 0.00000 0.12784 4.55929 R19 5.06925 0.02112 0.12248 0.00000 0.12126 5.19051 R20 4.63567 0.00770 0.06061 0.00000 0.05856 4.69423 R21 4.58590 0.01457 0.05392 0.00000 0.05407 4.63997 R22 4.78279 0.02014 0.09911 0.00000 0.09914 4.88192 R23 4.64860 0.01252 0.07430 0.00000 0.07214 4.72074 R24 2.02249 0.00425 0.00024 0.00000 -0.00137 2.02112 R25 2.10890 -0.02327 -0.09896 0.00000 -0.09896 2.00994 R26 2.54153 0.01433 0.00933 0.00000 0.01036 2.55189 R27 1.99937 0.00176 -0.01925 0.00000 -0.01873 1.98064 R28 2.53909 0.00365 -0.04308 0.00000 -0.04009 2.49900 R29 2.00125 0.00643 0.00835 0.00000 0.00659 2.00784 R30 2.04517 -0.00544 -0.02938 0.00000 -0.02938 2.01579 A1 1.92626 0.00824 0.02886 0.00000 0.02830 1.95456 A2 2.07973 0.00929 0.05703 0.00000 0.05652 2.13625 A3 2.16795 -0.01506 -0.05241 0.00000 -0.05345 2.11450 A4 2.04477 -0.00005 0.01827 0.00000 0.01874 2.06350 A5 2.10600 -0.00372 -0.04089 0.00000 -0.04203 2.06397 A6 2.12155 0.00367 0.02714 0.00000 0.02760 2.14915 A7 2.29301 0.00157 0.01610 0.00000 0.01383 2.30683 A8 1.96910 -0.00502 0.00339 0.00000 0.00195 1.97105 A9 1.97152 0.00070 -0.03287 0.00000 -0.03178 1.93974 A10 1.92349 0.00792 0.02875 0.00000 0.02695 1.95043 A11 2.14957 -0.01102 -0.03433 0.00000 -0.03592 2.11365 A12 2.09677 0.00634 0.04776 0.00000 0.04610 2.14286 A13 1.96275 -0.00550 -0.01442 0.00000 -0.01463 1.94811 A14 2.26370 0.00157 0.01767 0.00000 0.01466 2.27836 A15 2.00304 0.00130 -0.01704 0.00000 -0.01658 1.98646 A16 2.09762 -0.00227 -0.03585 0.00000 -0.03578 2.06185 A17 2.12234 0.00329 0.02828 0.00000 0.02801 2.15036 A18 2.05132 -0.00130 0.01293 0.00000 0.01266 2.06398 D1 -0.36418 0.00692 0.05752 0.00000 0.05624 -0.30795 D2 3.14067 0.01676 0.11513 0.00000 0.11660 -3.02591 D3 -2.97286 -0.00146 -0.02504 0.00000 -0.02967 -3.00253 D4 0.53200 0.00838 0.03256 0.00000 0.03069 0.56269 D5 -3.00918 -0.00039 0.00045 0.00000 0.00595 -3.00323 D6 -0.23123 -0.01115 -0.05212 0.00000 -0.04836 -0.27959 D7 0.29477 0.00040 -0.03213 0.00000 -0.03124 0.26353 D8 3.07271 -0.01037 -0.08470 0.00000 -0.08554 2.98717 D9 0.50912 0.00558 0.01485 0.00000 0.01349 0.52261 D10 -3.00252 -0.00316 -0.03879 0.00000 -0.04273 -3.04525 D11 3.10824 0.01526 0.11081 0.00000 0.11239 -3.06255 D12 -0.40340 0.00652 0.05716 0.00000 0.05618 -0.34722 D13 -2.98749 0.00023 0.01085 0.00000 0.01637 -2.97113 D14 0.32333 0.00234 -0.02492 0.00000 -0.02363 0.29970 D15 -0.22285 -0.00983 -0.04322 0.00000 -0.04031 -0.26316 D16 3.08797 -0.00772 -0.07899 0.00000 -0.08031 3.00766 Item Value Threshold Converged? Maximum Force 0.029117 0.000450 NO RMS Force 0.009780 0.000300 NO Maximum Displacement 0.210179 0.001800 NO RMS Displacement 0.074620 0.001200 NO Predicted change in Energy=-2.002690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008185 -0.007454 0.011186 2 6 0 0.117324 -0.063950 2.456239 3 1 0 0.800559 -0.170855 3.262874 4 1 0 -1.047258 0.071383 -0.119304 5 1 0 0.505148 -0.308505 -0.895422 6 1 0 -0.917887 0.047942 2.683847 7 6 0 0.575517 -0.213805 1.222003 8 1 0 1.624238 -0.157010 1.197703 9 1 0 0.694752 2.232964 -0.982588 10 6 0 1.122073 1.888195 -0.064750 11 1 0 2.154923 1.658308 -0.172671 12 6 0 0.562218 2.196872 1.124732 13 1 0 -0.475742 2.317453 1.043293 14 6 0 0.977032 1.958715 2.357609 15 1 0 0.304970 2.149822 3.158060 16 1 0 1.983163 1.695485 2.594855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.448140 0.000000 3 H 3.350825 1.062496 0.000000 4 H 1.066397 2.829839 3.861636 0.000000 5 H 1.076820 3.382875 4.171048 1.776693 0.000000 6 H 2.829097 1.065827 1.826527 2.806232 3.868236 7 C 1.352969 1.325041 2.053690 2.124578 2.120710 8 H 2.010427 1.965544 2.223414 2.987232 2.378336 9 H 2.545277 4.175496 4.879907 2.907282 2.550021 10 C 2.199999 3.343019 3.926339 2.830155 2.428188 11 H 2.723426 3.745551 4.121057 3.574233 2.666923 12 C 2.531005 2.661232 3.199154 2.942063 3.218880 13 H 2.589328 2.831823 3.570316 2.592892 3.408286 14 C 3.210948 2.199999 2.320714 3.714144 3.993140 15 H 3.826845 2.329925 2.375318 4.109689 4.744909 16 H 3.670951 2.568302 2.308252 4.380389 4.287486 6 7 8 9 10 6 H 0.000000 7 C 2.106122 0.000000 8 H 2.951784 1.050539 0.000000 9 H 4.562638 3.295621 3.365945 0.000000 10 C 3.886226 2.524452 2.455366 1.069530 0.000000 11 H 4.493900 2.818589 2.335579 1.765870 1.063614 12 C 3.039645 2.412674 2.583403 2.111792 1.350403 13 H 2.835063 2.746697 3.249111 2.341237 1.991240 14 C 2.710756 2.484080 2.498110 3.363304 2.427722 15 H 2.477530 3.067286 3.302264 4.159785 3.335058 16 H 3.337425 2.740725 2.347893 3.840180 2.802162 11 12 13 14 15 11 H 0.000000 12 C 2.123680 0.000000 13 H 2.972111 1.048109 0.000000 14 C 2.807132 1.322413 1.991650 0.000000 15 H 3.841573 2.050077 2.260498 1.062502 0.000000 16 H 2.773100 2.105169 2.973281 1.066712 1.827554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594829 1.486717 0.217197 2 6 0 -1.625311 0.464383 0.078625 3 1 0 -2.299864 0.014298 -0.607887 4 1 0 0.592530 1.781929 1.241915 5 1 0 1.366655 1.985285 -0.344280 6 1 0 -1.935629 0.573206 1.092453 7 6 0 -0.502040 0.983868 -0.394804 8 1 0 -0.306359 0.640137 -1.368040 9 1 0 2.489088 -0.211211 0.302369 10 6 0 1.581920 -0.430154 -0.220128 11 1 0 1.736376 -0.488013 -1.270876 12 6 0 0.548032 -1.037147 0.401340 13 1 0 0.520540 -0.803648 1.422738 14 6 0 -0.603481 -1.477697 -0.076897 15 1 0 -1.348383 -1.785935 0.615216 16 1 0 -0.778648 -1.645868 -1.115603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6114994 4.2504282 2.5615264 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 236.3605182036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.538593807 A.U. after 14 cycles Convg = 0.4522D-08 -V/T = 1.9981 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008945398 -0.000026813 -0.031913485 2 6 -0.010095912 0.003721344 0.015376990 3 1 -0.001580395 -0.010081609 0.009033740 4 1 -0.008129525 0.008631880 0.002976837 5 1 0.003443812 -0.003878463 0.005433070 6 1 -0.006261890 0.000373652 0.002873782 7 6 0.015362631 -0.065181877 -0.005788438 8 1 0.023927136 -0.020062007 -0.004761323 9 1 -0.006928127 0.002202841 -0.000009831 10 6 -0.005862459 -0.005232555 -0.027337551 11 1 0.009484486 -0.008194612 0.003625562 12 6 -0.012274396 0.063061586 -0.008420732 13 1 -0.023768865 0.019741524 -0.000040845 14 6 0.005477348 0.001521092 0.026355391 15 1 0.002683985 0.010783920 0.009762961 16 1 0.005576774 0.002620096 0.002833871 ------------------------------------------------------------------- Cartesian Forces: Max 0.065181877 RMS 0.017430071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033363556 RMS 0.009959766 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.02125 0.02321 0.02400 0.02497 0.02502 Eigenvalues --- 0.02544 0.02657 0.02801 0.02884 0.03113 Eigenvalues --- 0.03168 0.03321 0.03446 0.04136 0.12225 Eigenvalues --- 0.13404 0.13900 0.14952 0.15693 0.15974 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16152 Eigenvalues --- 0.17653 0.23324 0.26499 0.31621 0.32628 Eigenvalues --- 0.33006 0.34822 0.35799 0.37798 0.38058 Eigenvalues --- 0.38709 0.44606 0.47849 0.52814 0.56041 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70955925D-02. Quartic linear search produced a step of 0.30727. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.06535435 RMS(Int)= 0.00267529 Iteration 2 RMS(Cart)= 0.00266932 RMS(Int)= 0.00070189 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00070188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070188 Iteration 1 RMS(Cart)= 0.00013635 RMS(Int)= 0.00007089 Iteration 2 RMS(Cart)= 0.00006214 RMS(Int)= 0.00007916 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00008738 Iteration 4 RMS(Cart)= 0.00001300 RMS(Int)= 0.00009174 Iteration 5 RMS(Cart)= 0.00000596 RMS(Int)= 0.00009383 Iteration 6 RMS(Cart)= 0.00000273 RMS(Int)= 0.00009479 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00009523 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01520 0.00832 -0.03531 0.03409 -0.00122 2.01398 R2 2.03490 -0.00068 0.00770 -0.00841 -0.00138 2.03351 R3 2.55674 0.01391 0.00331 0.01590 0.01954 2.57628 R4 4.80988 -0.00679 0.00041 0.01055 0.01210 4.82197 R5 4.15740 -0.01657 0.00000 0.00000 0.00000 4.15740 R6 4.78291 0.00778 0.01921 0.09248 0.11143 4.89434 R7 4.89312 0.01712 0.01921 0.15343 0.17186 5.06498 R8 2.00783 0.00619 0.00189 0.00778 0.00945 2.01727 R9 2.01412 0.00673 -0.01131 0.01666 0.00535 2.01947 R10 2.50397 0.02948 -0.00974 0.04303 0.03420 2.53817 R11 5.02900 0.00381 0.02111 -0.00168 0.01804 5.04704 R12 4.15740 0.00380 0.00000 0.00000 0.00000 4.15740 R13 4.40292 0.00280 0.02709 0.05647 0.08495 4.48787 R14 4.38551 0.00197 0.02404 0.04832 0.07299 4.45850 R15 4.58861 -0.00288 0.00255 0.06315 0.06719 4.65580 R16 1.98523 0.01205 -0.00525 0.02564 0.02055 2.00578 R17 4.77052 0.00644 0.01654 0.07431 0.09109 4.86162 R18 4.55929 0.00884 0.03928 0.11978 0.15957 4.71887 R19 5.19051 0.01559 0.03726 0.14119 0.17852 5.36902 R20 4.69423 0.01208 0.01799 0.07022 0.08728 4.78151 R21 4.63997 0.01538 0.01661 0.13877 0.15486 4.79483 R22 4.88192 0.01871 0.03046 0.16579 0.19641 5.07833 R23 4.72074 0.00830 0.02217 0.08054 0.10217 4.82291 R24 2.02112 0.00696 -0.00042 0.00553 0.00452 2.02564 R25 2.00994 0.01061 -0.03041 0.03653 0.00613 2.01607 R26 2.55189 0.01840 0.00318 0.02199 0.02559 2.57748 R27 1.98064 0.01377 -0.00576 0.03001 0.02444 2.00508 R28 2.49900 0.03336 -0.01232 0.05118 0.03935 2.53834 R29 2.00784 0.00663 0.00203 0.00835 0.00984 2.01768 R30 2.01579 0.00524 -0.00903 0.01270 0.00367 2.01947 A1 1.95456 0.00673 0.00870 0.03072 0.03856 1.99312 A2 2.13625 0.00045 0.01737 0.00515 0.02171 2.15796 A3 2.11450 -0.00750 -0.01642 -0.01680 -0.03405 2.08045 A4 2.06350 -0.00453 0.00576 -0.01759 -0.01211 2.05139 A5 2.06397 0.00537 -0.01292 0.01963 0.00633 2.07029 A6 2.14915 -0.00160 0.00848 -0.00810 0.00010 2.14926 A7 2.30683 -0.00728 0.00425 -0.02934 -0.02568 2.28115 A8 1.97105 -0.00711 0.00060 -0.02326 -0.02326 1.94779 A9 1.93974 0.01211 -0.00977 0.03694 0.02613 1.96586 A10 1.95043 0.00679 0.00828 0.02806 0.03547 1.98590 A11 2.11365 -0.00609 -0.01104 -0.01176 -0.02350 2.09015 A12 2.14286 -0.00126 0.01416 -0.00270 0.01064 2.15351 A13 1.94811 -0.00306 -0.00450 -0.00418 -0.00864 1.93947 A14 2.27836 -0.00615 0.00450 -0.02655 -0.02288 2.25548 A15 1.98646 0.00741 -0.00509 0.02058 0.01480 2.00126 A16 2.06185 0.00561 -0.01099 0.02160 0.00975 2.07160 A17 2.15036 -0.00210 0.00861 -0.01220 -0.00458 2.14578 A18 2.06398 -0.00467 0.00389 -0.01983 -0.01695 2.04703 D1 -0.30795 0.00399 0.01728 0.03121 0.04894 -0.25901 D2 -3.02591 0.00820 0.03583 0.07065 0.10626 -2.91965 D3 -3.00253 0.00324 -0.00912 -0.02813 -0.03821 -3.04075 D4 0.56269 0.00746 0.00943 0.01131 0.01911 0.58180 D5 -3.00323 -0.00371 0.00183 -0.02650 -0.02384 -3.02707 D6 -0.27959 -0.01128 -0.01486 -0.07606 -0.09069 -0.37028 D7 0.26353 0.00391 -0.00960 0.03212 0.02280 0.28633 D8 2.98717 -0.00366 -0.02628 -0.01744 -0.04405 2.94312 D9 0.52261 0.00604 0.00414 0.00255 0.00578 0.52839 D10 -3.04525 0.00274 -0.01313 -0.02075 -0.03492 -3.08016 D11 -3.06255 0.00610 0.03453 0.04687 0.08160 -2.98095 D12 -0.34722 0.00281 0.01726 0.02358 0.04090 -0.30632 D13 -2.97113 -0.00503 0.00503 -0.04045 -0.03390 -3.00503 D14 0.29970 0.00593 -0.00726 0.05673 0.04967 0.34937 D15 -0.26316 -0.01046 -0.01239 -0.06917 -0.08062 -0.34378 D16 3.00766 0.00050 -0.02468 0.02801 0.00296 3.01062 Item Value Threshold Converged? Maximum Force 0.032889 0.000450 NO RMS Force 0.009675 0.000300 NO Maximum Displacement 0.165895 0.001800 NO RMS Displacement 0.066341 0.001200 NO Predicted change in Energy=-2.173185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055562 -0.041383 -0.006533 2 6 0 0.100495 -0.053603 2.452861 3 1 0 0.738788 -0.200708 3.295765 4 1 0 -0.981435 0.143080 -0.169133 5 1 0 0.588254 -0.367482 -0.882813 6 1 0 -0.939180 0.105306 2.642208 7 6 0 0.599270 -0.264121 1.223663 8 1 0 1.659002 -0.210206 1.198066 9 1 0 0.606964 2.255741 -0.971020 10 6 0 1.074269 1.907470 -0.071380 11 1 0 2.090297 1.609410 -0.201881 12 6 0 0.536557 2.230795 1.139681 13 1 0 -0.516234 2.344522 1.072526 14 6 0 0.993101 1.955579 2.372605 15 1 0 0.371868 2.180473 3.211352 16 1 0 2.011637 1.700685 2.571701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.459835 0.000000 3 H 3.375997 1.067494 0.000000 4 H 1.065753 2.843257 3.883668 0.000000 5 H 1.076089 3.385728 4.184614 1.798315 0.000000 6 H 2.833171 1.068657 1.826570 2.811912 3.870705 7 C 1.363309 1.343139 2.077762 2.145768 2.109039 8 H 2.012605 2.006982 2.290682 2.994320 2.345485 9 H 2.551678 4.160834 4.925137 2.762132 2.624772 10 C 2.199999 3.341532 3.986807 2.710820 2.463745 11 H 2.627437 3.711143 4.163729 3.403929 2.574472 12 C 2.589972 2.670780 3.256042 2.894105 3.293053 13 H 2.680274 2.834905 3.605006 2.569918 3.521110 14 C 3.244555 2.200000 2.359338 3.693830 4.019734 15 H 3.923198 2.374879 2.410764 4.172538 4.827120 16 H 3.675367 2.596943 2.399940 4.347043 4.270481 6 7 8 9 10 6 H 0.000000 7 C 2.124988 0.000000 8 H 2.989254 1.061411 0.000000 9 H 4.479994 3.341615 3.448567 0.000000 10 C 3.829534 2.572657 2.537313 1.071923 0.000000 11 H 4.419151 2.786657 2.335995 1.791534 1.066856 12 C 2.992171 2.497117 2.687337 2.112022 1.363944 13 H 2.767105 2.841164 3.357685 2.333568 2.007296 14 C 2.688848 2.530265 2.552174 3.379205 2.445806 15 H 2.519739 3.158902 3.380145 4.189651 3.368120 16 H 3.355223 2.769919 2.379649 3.851242 2.811992 11 12 13 14 15 11 H 0.000000 12 C 2.144765 0.000000 13 H 2.993077 1.061043 0.000000 14 C 2.819867 1.343234 2.029673 0.000000 15 H 3.863842 2.078816 2.321683 1.067710 0.000000 16 H 2.776198 2.123101 3.008684 1.068656 1.824334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710758 1.455007 0.207349 2 6 0 -1.581935 0.566451 0.137976 3 1 0 -2.346821 0.224347 -0.523430 4 1 0 0.809279 1.624036 1.254991 5 1 0 1.475856 1.921386 -0.388541 6 1 0 -1.820696 0.632024 1.177554 7 6 0 -0.451869 1.065861 -0.388867 8 1 0 -0.290544 0.745596 -1.387865 9 1 0 2.460260 -0.397006 0.349993 10 6 0 1.554250 -0.534347 -0.206155 11 1 0 1.687735 -0.490475 -1.263718 12 6 0 0.475433 -1.117731 0.390637 13 1 0 0.458901 -0.915715 1.432140 14 6 0 -0.717530 -1.437807 -0.137256 15 1 0 -1.492288 -1.776657 0.514615 16 1 0 -0.876323 -1.552138 -1.187846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4980451 4.1979552 2.5164654 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 234.1932634167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.560073402 A.U. after 14 cycles Convg = 0.7762D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013982865 0.010709392 -0.018575964 2 6 0.002401260 0.006489653 0.004339672 3 1 -0.002628862 -0.007486580 0.005085959 4 1 -0.007808526 0.000859481 0.002784766 5 1 -0.000175104 -0.001405538 0.002263131 6 1 -0.004265545 -0.001084426 0.000877539 7 6 0.007830418 -0.044916997 -0.001921944 8 1 0.015299652 -0.023567453 0.000254185 9 1 -0.002760300 0.000480110 -0.000113703 10 6 -0.010539625 -0.013340198 -0.013773582 11 1 0.007320828 -0.000143598 0.002991074 12 6 -0.007641511 0.042035905 -0.004587683 13 1 -0.012901825 0.020308778 0.003133341 14 6 -0.005328344 0.001509986 0.011249455 15 1 0.003104231 0.007905696 0.004991778 16 1 0.004110389 0.001645788 0.001001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.044916997 RMS 0.012109665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016802888 RMS 0.005614811 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.88D-01 RLast= 5.15D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.775 Quartic linear search produced a step of 1.18287. Iteration 1 RMS(Cart)= 0.07725886 RMS(Int)= 0.00538363 Iteration 2 RMS(Cart)= 0.00554587 RMS(Int)= 0.00126585 Iteration 3 RMS(Cart)= 0.00001556 RMS(Int)= 0.00126576 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00126576 Iteration 1 RMS(Cart)= 0.00035739 RMS(Int)= 0.00015455 Iteration 2 RMS(Cart)= 0.00015913 RMS(Int)= 0.00017257 Iteration 3 RMS(Cart)= 0.00007085 RMS(Int)= 0.00019019 Iteration 4 RMS(Cart)= 0.00003154 RMS(Int)= 0.00019937 Iteration 5 RMS(Cart)= 0.00001404 RMS(Int)= 0.00020367 Iteration 6 RMS(Cart)= 0.00000625 RMS(Int)= 0.00020562 Iteration 7 RMS(Cart)= 0.00000278 RMS(Int)= 0.00020650 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00020689 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00020706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01398 0.00732 -0.00144 0.00000 -0.00144 2.01254 R2 2.03351 -0.00052 -0.00163 0.00000 -0.00274 2.03078 R3 2.57628 0.00832 0.02311 0.00000 0.02375 2.60003 R4 4.82197 -0.00441 0.01431 0.00000 0.01604 4.83802 R5 4.15740 -0.01127 0.00000 0.00000 0.00000 4.15740 R6 4.89434 0.00196 0.13181 0.00000 0.13141 5.02575 R7 5.06498 0.01036 0.20329 0.00000 0.20138 5.26637 R8 2.01727 0.00199 0.01117 0.00000 0.01139 2.02866 R9 2.01947 0.00414 0.00633 0.00000 0.00633 2.02580 R10 2.53817 0.01105 0.04045 0.00000 0.04171 2.57988 R11 5.04704 0.00160 0.02134 0.00000 0.01976 5.06680 R12 4.15740 -0.00176 0.00000 0.00000 0.00000 4.15740 R13 4.48787 0.00461 0.10048 0.00000 0.10198 4.58985 R14 4.45850 0.00401 0.08634 0.00000 0.08581 4.54432 R15 4.65580 -0.00219 0.07948 0.00000 0.08177 4.73757 R16 2.00578 0.00433 0.02430 0.00000 0.02455 2.03032 R17 4.86162 0.00072 0.10775 0.00000 0.10836 4.96998 R18 4.71887 0.00819 0.18875 0.00000 0.19091 4.90978 R19 5.36902 0.01556 0.21116 0.00000 0.21154 5.58056 R20 4.78151 0.00517 0.10324 0.00000 0.10183 4.88333 R21 4.79483 0.00960 0.18318 0.00000 0.18188 4.97670 R22 5.07833 0.01680 0.23232 0.00000 0.23275 5.31108 R23 4.82291 0.00800 0.12085 0.00000 0.12027 4.94317 R24 2.02564 0.00373 0.00535 0.00000 0.00444 2.03008 R25 2.01607 0.00665 0.00725 0.00000 0.00725 2.02331 R26 2.57748 0.00863 0.03027 0.00000 0.03090 2.60838 R27 2.00508 0.00422 0.02891 0.00000 0.02932 2.03440 R28 2.53834 0.01268 0.04654 0.00000 0.04657 2.58492 R29 2.01768 0.00202 0.01164 0.00000 0.01101 2.02869 R30 2.01947 0.00371 0.00435 0.00000 0.00435 2.02381 A1 1.99312 0.00346 0.04561 0.00000 0.04351 2.03663 A2 2.15796 -0.00476 0.02568 0.00000 0.02365 2.18161 A3 2.08045 -0.00012 -0.04028 0.00000 -0.04205 2.03840 A4 2.05139 -0.00212 -0.01433 0.00000 -0.01509 2.03630 A5 2.07029 0.00361 0.00748 0.00000 0.00677 2.07706 A6 2.14926 -0.00220 0.00012 0.00000 -0.00062 2.14863 A7 2.28115 -0.00496 -0.03038 0.00000 -0.03088 2.25027 A8 1.94779 0.00048 -0.02752 0.00000 -0.02853 1.91926 A9 1.96586 0.00280 0.03090 0.00000 0.02771 1.99358 A10 1.98590 0.00392 0.04196 0.00000 0.04037 2.02628 A11 2.09015 -0.00105 -0.02779 0.00000 -0.02895 2.06120 A12 2.15351 -0.00451 0.01259 0.00000 0.01106 2.16457 A13 1.93947 0.00169 -0.01022 0.00000 -0.01007 1.92940 A14 2.25548 -0.00433 -0.02706 0.00000 -0.02808 2.22740 A15 2.00126 0.00148 0.01751 0.00000 0.01566 2.01692 A16 2.07160 0.00340 0.01154 0.00000 0.00949 2.08109 A17 2.14578 -0.00222 -0.00542 0.00000 -0.00768 2.13810 A18 2.04703 -0.00218 -0.02005 0.00000 -0.02242 2.02461 D1 -0.25901 -0.00219 0.05789 0.00000 0.05950 -0.19950 D2 -2.91965 0.00108 0.12570 0.00000 0.12452 -2.79513 D3 -3.04075 0.00186 -0.04520 0.00000 -0.04584 -3.08658 D4 0.58180 0.00512 0.02260 0.00000 0.01918 0.60097 D5 -3.02707 -0.00189 -0.02820 0.00000 -0.02814 -3.05522 D6 -0.37028 -0.00570 -0.10727 0.00000 -0.10804 -0.47832 D7 0.28633 0.00321 0.02697 0.00000 0.02731 0.31364 D8 2.94312 -0.00060 -0.05210 0.00000 -0.05258 2.89054 D9 0.52839 0.00398 0.00684 0.00000 0.00498 0.53337 D10 -3.08016 0.00174 -0.04130 0.00000 -0.04243 -3.12260 D11 -2.98095 -0.00059 0.09652 0.00000 0.09633 -2.88462 D12 -0.30632 -0.00283 0.04838 0.00000 0.04892 -0.25740 D13 -3.00503 -0.00262 -0.04010 0.00000 -0.03843 -3.04346 D14 0.34937 0.00319 0.05875 0.00000 0.05865 0.40801 D15 -0.34378 -0.00495 -0.09536 0.00000 -0.09406 -0.43784 D16 3.01062 0.00086 0.00350 0.00000 0.00301 3.01363 Item Value Threshold Converged? Maximum Force 0.015723 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.197817 0.001800 NO RMS Displacement 0.078805 0.001200 NO Predicted change in Energy=-1.125721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110564 -0.077072 -0.026065 2 6 0 0.082294 -0.041299 2.446874 3 1 0 0.661164 -0.232657 3.330467 4 1 0 -0.889811 0.228402 -0.226423 5 1 0 0.684217 -0.430418 -0.863274 6 1 0 -0.958654 0.171024 2.590193 7 6 0 0.624642 -0.323355 1.226176 8 1 0 1.697557 -0.274118 1.198475 9 1 0 0.502284 2.277033 -0.952995 10 6 0 1.016934 1.926887 -0.077440 11 1 0 2.006561 1.548756 -0.232475 12 6 0 0.506505 2.271204 1.157923 13 1 0 -0.563635 2.377556 1.108279 14 6 0 1.011441 1.952009 2.388472 15 1 0 0.454333 2.214082 3.267919 16 1 0 2.042818 1.707526 2.541560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473359 0.000000 3 H 3.404948 1.073520 0.000000 4 H 1.064991 2.857314 3.907629 0.000000 5 H 1.074640 3.386858 4.198464 1.821315 0.000000 6 H 2.837179 1.072005 1.826136 2.818042 3.871330 7 C 1.375877 1.365211 2.106561 2.169803 2.093039 8 H 2.014168 2.054697 2.370912 2.996219 2.302627 9 H 2.560167 4.136444 4.967076 2.581225 2.715040 10 C 2.199999 3.334587 4.050190 2.557874 2.507015 11 H 2.506138 3.661965 4.204531 3.183133 2.462444 12 C 2.659510 2.681234 3.318612 2.835339 3.378695 13 H 2.786841 2.839000 3.640256 2.550820 3.650874 14 C 3.280051 2.200000 2.404748 3.663776 4.044365 15 H 4.027145 2.428842 2.456263 4.237933 4.910497 16 H 3.675743 2.628879 2.509114 4.295328 4.243759 6 7 8 9 10 6 H 0.000000 7 C 2.147506 0.000000 8 H 3.031582 1.074401 0.000000 9 H 4.373077 3.394963 3.544838 0.000000 10 C 3.755300 2.629999 2.633558 1.074274 0.000000 11 H 4.319503 2.746299 2.337941 1.819996 1.070691 12 C 2.934083 2.598143 2.810500 2.110931 1.380295 13 H 2.687173 2.953104 3.486044 2.322744 2.026630 14 C 2.663433 2.584149 2.615815 3.395628 2.466047 15 H 2.574866 3.261335 3.466893 4.221656 3.404472 16 H 3.372245 2.804627 2.418676 3.861282 2.821298 11 12 13 14 15 11 H 0.000000 12 C 2.169172 0.000000 13 H 3.015035 1.076557 0.000000 14 C 2.832356 1.367881 2.073849 0.000000 15 H 3.886494 2.111414 2.393121 1.073536 0.000000 16 H 2.778811 2.142998 3.049070 1.070955 1.818649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894749 1.373964 0.195947 2 6 0 -1.494042 0.732815 0.206547 3 1 0 -2.354703 0.557407 -0.410655 4 1 0 1.091103 1.371330 1.242678 5 1 0 1.661902 1.779387 -0.438056 6 1 0 -1.655642 0.741893 1.266263 7 6 0 -0.340650 1.173822 -0.375692 8 1 0 -0.226439 0.882709 -1.403577 9 1 0 2.381329 -0.700188 0.401931 10 6 0 1.486077 -0.709300 -0.191790 11 1 0 1.615885 -0.547596 -1.242210 12 6 0 0.335571 -1.219952 0.374589 13 1 0 0.333560 -1.056509 1.438665 14 6 0 -0.896841 -1.344038 -0.205808 15 1 0 -1.725495 -1.678051 0.389378 16 1 0 -1.030685 -1.394258 -1.267179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947019 4.1201125 2.4668232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8138011581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.571606142 A.U. after 14 cycles Convg = 0.8868D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017450105 0.017116036 -0.001382542 2 6 0.015892979 0.009398344 -0.003938799 3 1 -0.003434536 -0.004898942 0.000508832 4 1 -0.009842366 -0.008778698 0.002453471 5 1 -0.003508772 0.001671220 -0.002376721 6 1 -0.001989418 -0.002996834 -0.001209111 7 6 -0.000373385 -0.020828520 -0.002221479 8 1 0.005558786 -0.027251637 0.005857912 9 1 0.001688295 -0.001761726 -0.000985092 10 6 -0.013067595 -0.016893227 0.002994207 11 1 0.006300078 0.009922599 0.002244537 12 6 -0.002513270 0.018017967 -0.005696422 13 1 -0.000751488 0.021063419 0.006082749 14 6 -0.016475871 0.000943826 -0.001269754 15 1 0.002756937 0.004838466 0.000016785 16 1 0.002309519 0.000437708 -0.001078571 ------------------------------------------------------------------- Cartesian Forces: Max 0.027251637 RMS 0.009382234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015724075 RMS 0.005514397 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.01429 0.02234 0.02434 0.02483 0.02555 Eigenvalues --- 0.02613 0.02724 0.02839 0.02872 0.03023 Eigenvalues --- 0.03237 0.03318 0.03397 0.05497 0.12147 Eigenvalues --- 0.12721 0.13887 0.15152 0.15854 0.15923 Eigenvalues --- 0.15986 0.16000 0.16000 0.16011 0.16174 Eigenvalues --- 0.16683 0.23382 0.26457 0.31615 0.32619 Eigenvalues --- 0.33181 0.34735 0.35791 0.37283 0.37520 Eigenvalues --- 0.38625 0.45729 0.49090 0.52960 0.53679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36333920D-02. Quartic linear search produced a step of 0.30592. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.05795487 RMS(Int)= 0.02107445 Iteration 2 RMS(Cart)= 0.02870610 RMS(Int)= 0.00108860 Iteration 3 RMS(Cart)= 0.00044803 RMS(Int)= 0.00100977 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00100976 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100976 Iteration 1 RMS(Cart)= 0.00045955 RMS(Int)= 0.00017335 Iteration 2 RMS(Cart)= 0.00020253 RMS(Int)= 0.00019354 Iteration 3 RMS(Cart)= 0.00008957 RMS(Int)= 0.00021333 Iteration 4 RMS(Cart)= 0.00003974 RMS(Int)= 0.00022371 Iteration 5 RMS(Cart)= 0.00001768 RMS(Int)= 0.00022861 Iteration 6 RMS(Cart)= 0.00000789 RMS(Int)= 0.00023084 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00023186 Iteration 8 RMS(Cart)= 0.00000158 RMS(Int)= 0.00023231 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01254 0.00627 -0.00044 0.01490 0.01446 2.02700 R2 2.03078 0.00028 -0.00084 0.00002 -0.00092 2.02985 R3 2.60003 0.00187 0.00727 0.00784 0.01568 2.61572 R4 4.83802 -0.00175 0.00491 -0.00107 0.00504 4.84306 R5 4.15740 -0.00027 0.00000 0.00000 0.00000 4.15740 R6 5.02575 -0.00366 0.04020 0.00581 0.04526 5.07101 R7 5.26637 0.00174 0.06161 0.10359 0.16554 5.43191 R8 2.02866 -0.00257 0.00348 -0.00427 0.00022 2.02888 R9 2.02580 0.00118 0.00194 0.00314 0.00508 2.03087 R10 2.57988 -0.00761 0.01276 -0.00671 0.00510 2.58498 R11 5.06680 0.00192 0.00604 0.10988 0.11742 5.18422 R12 4.15740 -0.00876 0.00000 0.00000 0.00000 4.15740 R13 4.58985 0.00471 0.03120 0.13252 0.16146 4.75131 R14 4.54432 0.00494 0.02625 0.13350 0.15761 4.70193 R15 4.73757 -0.00177 0.02501 -0.00493 0.02031 4.75788 R16 2.03032 -0.00370 0.00751 -0.00050 0.00701 2.03733 R17 4.96998 -0.00480 0.03315 0.00643 0.03900 5.00898 R18 4.90978 0.00733 0.05840 0.14126 0.20119 5.11097 R19 5.58056 0.01572 0.06471 0.28190 0.34598 5.92653 R20 4.88333 -0.00035 0.03115 0.07523 0.10701 4.99034 R21 4.97670 0.00207 0.05564 0.08068 0.13616 5.11286 R22 5.31108 0.01405 0.07120 0.24224 0.31259 5.62367 R23 4.94317 0.00877 0.03679 0.21149 0.24963 5.19281 R24 2.03008 0.00033 0.00136 0.00020 0.00092 2.03100 R25 2.02331 0.00199 0.00222 0.00206 0.00428 2.02759 R26 2.60838 -0.00298 0.00945 0.00093 0.01030 2.61868 R27 2.03440 -0.00573 0.00897 -0.00315 0.00603 2.04043 R28 2.58492 -0.00752 0.01425 -0.00629 0.00716 2.59208 R29 2.02869 -0.00223 0.00337 -0.00332 0.00115 2.02984 R30 2.02381 0.00197 0.00133 0.00514 0.00647 2.03028 A1 2.03663 -0.00071 0.01331 -0.00116 0.00979 2.04642 A2 2.18161 -0.00982 0.00723 -0.05073 -0.04570 2.13591 A3 2.03840 0.00828 -0.01286 0.02181 0.00676 2.04516 A4 2.03630 0.00026 -0.00462 -0.00228 -0.00769 2.02861 A5 2.07706 0.00249 0.00207 0.01053 0.01155 2.08861 A6 2.14863 -0.00350 -0.00019 -0.01767 -0.01862 2.13001 A7 2.25027 -0.00454 -0.00945 -0.03923 -0.04837 2.20190 A8 1.91926 0.01107 -0.00873 0.06273 0.05435 1.97361 A9 1.99358 -0.00690 0.00848 -0.02234 -0.01514 1.97844 A10 2.02628 0.00029 0.01235 0.00314 0.01346 2.03974 A11 2.06120 0.00501 -0.00886 0.01025 -0.00020 2.06100 A12 2.16457 -0.00770 0.00338 -0.04315 -0.04166 2.12291 A13 1.92940 0.00865 -0.00308 0.05089 0.04793 1.97733 A14 2.22740 -0.00376 -0.00859 -0.03724 -0.04576 2.18163 A15 2.01692 -0.00476 0.00479 -0.00640 -0.00176 2.01516 A16 2.08109 0.00133 0.00290 0.00892 0.01049 2.09157 A17 2.13810 -0.00248 -0.00235 -0.01250 -0.01541 2.12269 A18 2.02461 0.00062 -0.00686 -0.00085 -0.00830 2.01631 D1 -0.19950 -0.00993 0.01820 -0.13228 -0.11369 -0.31319 D2 -2.79513 -0.00799 0.03809 -0.13411 -0.09570 -2.89083 D3 -3.08658 0.00053 -0.01402 0.00864 -0.00588 -3.09246 D4 0.60097 0.00248 0.00587 0.00680 0.01210 0.61308 D5 -3.05522 -0.00245 -0.00861 -0.01934 -0.03010 -3.08532 D6 -0.47832 0.00003 -0.03305 0.00338 -0.03067 -0.50899 D7 0.31364 0.00141 0.00835 0.03061 0.03829 0.35193 D8 2.89054 0.00389 -0.01609 0.05333 0.03772 2.92826 D9 0.53337 0.00114 0.00152 -0.02293 -0.02287 0.51051 D10 -3.12260 0.00066 -0.01298 -0.00444 -0.01841 -3.14101 D11 -2.88462 -0.00912 0.02947 -0.15129 -0.12174 -3.00636 D12 -0.25740 -0.00959 0.01496 -0.13280 -0.11729 -0.37470 D13 -3.04346 -0.00263 -0.01176 -0.02372 -0.03748 -3.08095 D14 0.40801 -0.00070 0.01794 -0.00672 0.01073 0.41875 D15 -0.43784 0.00015 -0.02878 0.00886 -0.02113 -0.45897 D16 3.01363 0.00208 0.00092 0.02585 0.02709 3.04072 Item Value Threshold Converged? Maximum Force 0.013965 0.000450 NO RMS Force 0.005414 0.000300 NO Maximum Displacement 0.236046 0.001800 NO RMS Displacement 0.078896 0.001200 NO Predicted change in Energy=-1.670131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092941 -0.068185 -0.017858 2 6 0 0.140610 -0.067403 2.435555 3 1 0 0.695347 -0.309463 3.322328 4 1 0 -0.942106 0.192962 -0.122927 5 1 0 0.603199 -0.419134 -0.895510 6 1 0 -0.900626 0.159877 2.573869 7 6 0 0.659709 -0.373420 1.207520 8 1 0 1.737617 -0.371993 1.186710 9 1 0 0.573757 2.258782 -0.978153 10 6 0 1.034617 1.919447 -0.068444 11 1 0 2.053110 1.588562 -0.134944 12 6 0 0.478991 2.324162 1.134791 13 1 0 -0.584286 2.502467 1.075547 14 6 0 0.950487 1.977216 2.375275 15 1 0 0.421786 2.292752 3.255446 16 1 0 1.974064 1.688931 2.528462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.453876 0.000000 3 H 3.402639 1.073635 0.000000 4 H 1.072641 2.790321 3.847527 0.000000 5 H 1.074151 3.381374 4.220269 1.832898 0.000000 6 H 2.785002 1.074691 1.824171 2.697317 3.825354 7 C 1.384177 1.367910 2.116075 2.157936 2.104285 8 H 2.061127 2.050078 2.377205 3.035661 2.371659 9 H 2.562836 4.153572 5.010469 2.701271 2.679353 10 C 2.199999 3.319162 4.071913 2.625101 2.517761 11 H 2.569199 3.606570 4.171181 3.304416 2.590665 12 C 2.683460 2.743369 3.430467 2.853661 3.415146 13 H 2.874443 2.996553 3.820004 2.626439 3.718996 14 C 3.262842 2.200000 2.488153 3.606450 4.069538 15 H 4.049282 2.514282 2.617409 4.205082 4.961620 16 H 3.620749 2.540649 2.501783 4.215665 4.248151 6 7 8 9 10 6 H 0.000000 7 C 2.141486 0.000000 8 H 3.027775 1.078110 0.000000 9 H 4.381332 3.422433 3.600303 0.000000 10 C 3.717939 2.650638 2.705609 1.074761 0.000000 11 H 4.254806 2.755568 2.385389 1.829941 1.072957 12 C 2.942519 2.704607 2.975918 2.116078 1.385745 13 H 2.798708 3.136186 3.696770 2.370259 2.066270 14 C 2.601688 2.640776 2.747916 3.386250 2.445849 15 H 2.600476 3.370324 3.621042 4.236462 3.400465 16 H 3.256365 2.779516 2.470549 3.818631 2.771212 11 12 13 14 15 11 H 0.000000 12 C 2.152020 0.000000 13 H 3.042428 1.079750 0.000000 14 C 2.769122 1.371671 2.078631 0.000000 15 H 3.827774 2.121659 2.410004 1.074145 0.000000 16 H 2.666469 2.140346 3.052533 1.074377 1.817327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139052 1.615035 0.256267 2 6 0 -1.628540 -0.333820 0.186288 3 1 0 -2.262753 -0.957333 -0.415125 4 1 0 -0.049260 1.665553 1.323949 5 1 0 0.212420 2.459182 -0.307366 6 1 0 -1.714619 -0.454996 1.250650 7 6 0 -1.026847 0.759804 -0.373293 8 1 0 -0.829405 0.646573 -1.427104 9 1 0 2.328832 0.924265 0.278945 10 6 0 1.589392 0.352074 -0.251090 11 1 0 1.547620 0.481156 -1.315434 12 6 0 1.072948 -0.776659 0.364975 13 1 0 1.065881 -0.709435 1.442607 14 6 0 0.127441 -1.607480 -0.180215 15 1 0 -0.256097 -2.430209 0.394071 16 1 0 -0.014676 -1.678475 -1.242782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4362281 3.9780558 2.4399640 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 230.5073300942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.589149478 A.U. after 14 cycles Convg = 0.6877D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020492241 0.012073814 0.004221513 2 6 0.006231179 0.013065514 -0.002147464 3 1 -0.001674545 -0.001156295 0.000182288 4 1 -0.001726484 -0.004835423 0.000642264 5 1 -0.003514500 0.002023135 -0.002628744 6 1 -0.000451947 -0.004535531 -0.000814318 7 6 0.001348609 -0.005896374 -0.001945405 8 1 0.000995310 -0.024944400 -0.000345308 9 1 0.002889425 -0.001840225 -0.001123346 10 6 -0.018593679 -0.011091539 0.005818635 11 1 0.001622095 0.004536710 -0.000439760 12 6 -0.004993058 0.004375895 -0.002801026 13 1 0.003459613 0.017569423 0.002035667 14 6 -0.007927426 -0.004584477 0.000755709 15 1 0.001155410 0.001213720 -0.000292666 16 1 0.000687756 0.004026053 -0.001118039 ------------------------------------------------------------------- Cartesian Forces: Max 0.024944400 RMS 0.007300272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010572042 RMS 0.004015563 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.05D+00 RLast= 7.22D-01 DXMaxT set to 8.49D-01 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.971 Quartic linear search produced a step of 1.19406. Iteration 1 RMS(Cart)= 0.06263414 RMS(Int)= 0.03370910 Iteration 2 RMS(Cart)= 0.04734200 RMS(Int)= 0.00276488 Iteration 3 RMS(Cart)= 0.00135259 RMS(Int)= 0.00254434 Iteration 4 RMS(Cart)= 0.00001082 RMS(Int)= 0.00254433 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00254433 Iteration 1 RMS(Cart)= 0.00111672 RMS(Int)= 0.00042134 Iteration 2 RMS(Cart)= 0.00050088 RMS(Int)= 0.00047047 Iteration 3 RMS(Cart)= 0.00022585 RMS(Int)= 0.00051978 Iteration 4 RMS(Cart)= 0.00010233 RMS(Int)= 0.00054626 Iteration 5 RMS(Cart)= 0.00004656 RMS(Int)= 0.00055905 Iteration 6 RMS(Cart)= 0.00002126 RMS(Int)= 0.00056504 Iteration 7 RMS(Cart)= 0.00000973 RMS(Int)= 0.00056782 Iteration 8 RMS(Cart)= 0.00000447 RMS(Int)= 0.00056910 Iteration 9 RMS(Cart)= 0.00000205 RMS(Int)= 0.00056969 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00056996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.00043 0.01726 0.00000 0.01726 2.04426 R2 2.02985 0.00043 -0.00110 0.00000 -0.00104 2.02881 R3 2.61572 -0.00674 0.01873 0.00000 0.02012 2.63583 R4 4.84306 -0.00182 0.00602 0.00000 0.00879 4.85185 R5 4.15740 -0.01057 0.00000 0.00000 0.00000 4.15740 R6 5.07101 -0.00352 0.05404 0.00000 0.05239 5.12339 R7 5.43191 0.00726 0.19767 0.00000 0.19942 5.63133 R8 2.02888 -0.00098 0.00026 0.00000 0.00305 2.03193 R9 2.03087 -0.00063 0.00606 0.00000 0.00606 2.03693 R10 2.58498 -0.00135 0.00609 0.00000 0.00324 2.58822 R11 5.18422 -0.00320 0.14020 0.00000 0.14447 5.32869 R12 4.15740 -0.00449 0.00000 0.00000 0.00000 4.15740 R13 4.75131 0.00121 0.19279 0.00000 0.18612 4.93743 R14 4.70193 0.00113 0.18820 0.00000 0.18302 4.88494 R15 4.75788 -0.00125 0.02425 0.00000 0.02412 4.78200 R16 2.03733 -0.00705 0.00837 0.00000 0.00804 2.04538 R17 5.00898 -0.00380 0.04657 0.00000 0.04487 5.05385 R18 5.11097 0.00367 0.24023 0.00000 0.24260 5.35357 R19 5.92653 0.00899 0.41311 0.00000 0.41113 6.33766 R20 4.99034 -0.00172 0.12777 0.00000 0.12956 5.11990 R21 5.11286 0.00756 0.16258 0.00000 0.16240 5.27526 R22 5.62367 0.01042 0.37325 0.00000 0.37073 5.99440 R23 5.19281 0.00592 0.29808 0.00000 0.30237 5.49518 R24 2.03100 0.00008 0.00110 0.00000 -0.00036 2.03065 R25 2.02759 0.00017 0.00511 0.00000 0.00511 2.03271 R26 2.61868 -0.00756 0.01230 0.00000 0.01169 2.63037 R27 2.04043 -0.00812 0.00720 0.00000 0.00767 2.04810 R28 2.59208 -0.00304 0.00855 0.00000 0.00694 2.59902 R29 2.02984 -0.00104 0.00138 0.00000 0.00510 2.03494 R30 2.03028 -0.00058 0.00772 0.00000 0.00772 2.03800 A1 2.04642 -0.00282 0.01169 0.00000 0.00616 2.05259 A2 2.13591 -0.00541 -0.05457 0.00000 -0.05944 2.07647 A3 2.04516 0.00695 0.00807 0.00000 0.00315 2.04831 A4 2.02861 -0.00002 -0.00918 0.00000 -0.01073 2.01788 A5 2.08861 0.00191 0.01380 0.00000 0.01053 2.09914 A6 2.13001 -0.00300 -0.02224 0.00000 -0.02368 2.10633 A7 2.20190 -0.00142 -0.05776 0.00000 -0.05644 2.14546 A8 1.97361 -0.00079 0.06490 0.00000 0.06626 2.03986 A9 1.97844 0.00233 -0.01808 0.00000 -0.02033 1.95810 A10 2.03974 -0.00251 0.01608 0.00000 0.01129 2.05103 A11 2.06100 0.00428 -0.00023 0.00000 -0.00363 2.05737 A12 2.12291 -0.00325 -0.04974 0.00000 -0.05397 2.06894 A13 1.97733 -0.00021 0.05723 0.00000 0.05749 2.03482 A14 2.18163 -0.00060 -0.05464 0.00000 -0.05388 2.12775 A15 2.01516 0.00130 -0.00210 0.00000 -0.00189 2.01327 A16 2.09157 0.00111 0.01252 0.00000 0.00858 2.10016 A17 2.12269 -0.00297 -0.01840 0.00000 -0.01853 2.10416 A18 2.01631 0.00061 -0.00991 0.00000 -0.01005 2.00626 D1 -0.31319 -0.00334 -0.13575 0.00000 -0.13537 -0.44855 D2 -2.89083 -0.00433 -0.11427 0.00000 -0.11237 -3.00320 D3 -3.09246 0.00110 -0.00702 0.00000 -0.00882 -3.10129 D4 0.61308 0.00010 0.01445 0.00000 0.01417 0.62725 D5 -3.08532 -0.00077 -0.03594 0.00000 -0.04105 -3.12637 D6 -0.50899 -0.00062 -0.03662 0.00000 -0.03854 -0.54753 D7 0.35193 0.00367 0.04572 0.00000 0.04389 0.39582 D8 2.92826 0.00381 0.04504 0.00000 0.04640 2.97466 D9 0.51051 0.00046 -0.02730 0.00000 -0.03072 0.47978 D10 -3.14101 0.00190 -0.02199 0.00000 -0.02470 3.11747 D11 -3.00636 -0.00449 -0.14537 0.00000 -0.14473 3.13209 D12 -0.37470 -0.00305 -0.14005 0.00000 -0.13871 -0.51341 D13 -3.08095 -0.00115 -0.04476 0.00000 -0.05028 -3.13123 D14 0.41875 0.00285 0.01282 0.00000 0.01182 0.43057 D15 -0.45897 -0.00008 -0.02523 0.00000 -0.02881 -0.48779 D16 3.04072 0.00392 0.03234 0.00000 0.03329 3.07401 Item Value Threshold Converged? Maximum Force 0.009304 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.293092 0.001800 NO RMS Displacement 0.095302 0.001200 NO Predicted change in Energy=-8.041373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070904 -0.056099 -0.004645 2 6 0 0.214301 -0.095116 2.419421 3 1 0 0.739794 -0.396654 3.307730 4 1 0 -0.992918 0.140008 0.003430 5 1 0 0.506086 -0.401709 -0.923225 6 1 0 -0.826185 0.151792 2.554666 7 6 0 0.697510 -0.432886 1.183179 8 1 0 1.778157 -0.492180 1.168857 9 1 0 0.659289 2.236883 -0.998646 10 6 0 1.055427 1.910681 -0.054522 11 1 0 2.096481 1.642445 -0.018406 12 6 0 0.451095 2.388276 1.104856 13 1 0 -0.596087 2.657564 1.030432 14 6 0 0.872614 2.003124 2.356072 15 1 0 0.380344 2.381208 3.236024 16 1 0 1.882403 1.658223 2.512444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428617 0.000000 3 H 3.396354 1.075249 0.000000 4 H 1.081776 2.711028 3.769443 0.000000 5 H 1.073601 3.369335 4.237408 1.843681 0.000000 6 H 2.719937 1.077898 1.822138 2.556706 3.765240 7 C 1.394822 1.369625 2.125281 2.139524 2.115313 8 H 2.117070 2.041376 2.379517 3.071927 2.450134 9 H 2.567489 4.161660 5.048453 2.851461 2.644112 10 C 2.199999 3.294102 4.090007 2.708202 2.530527 11 H 2.643521 3.536202 4.130582 3.435430 2.743468 12 C 2.711181 2.819820 3.562561 2.890159 3.449659 13 H 2.979972 3.187988 4.037191 2.747781 3.793510 14 C 3.233594 2.200001 2.585001 3.533602 4.083057 15 H 4.066713 2.612775 2.801940 4.166352 5.005975 16 H 3.543467 2.421862 2.482047 4.107018 4.235727 6 7 8 9 10 6 H 0.000000 7 C 2.131776 0.000000 8 H 3.019563 1.082367 0.000000 9 H 4.379527 3.448113 3.660289 0.000000 10 C 3.666335 2.674381 2.791546 1.074571 0.000000 11 H 4.169499 2.776315 2.463239 1.838409 1.075661 12 C 2.955546 2.832985 3.172099 2.119194 1.391931 13 H 2.941959 3.353745 3.946781 2.422829 2.112454 14 C 2.520474 2.709333 2.907925 3.369612 2.419283 15 H 2.624930 3.497698 3.805708 4.246300 3.391876 16 H 3.099607 2.746571 2.537779 3.762792 2.708678 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 H 3.062752 1.083810 0.000000 14 C 2.695568 1.375341 2.083914 0.000000 15 H 3.752627 2.132354 2.427843 1.076843 0.000000 16 H 2.539937 2.136100 3.055806 1.078463 1.817266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794450 -1.380682 0.326828 2 6 0 1.338696 0.980106 0.157548 3 1 0 1.737398 1.795919 -0.418340 4 1 0 0.780945 -1.359589 1.408314 5 1 0 0.855153 -2.340016 -0.151306 6 1 0 1.300321 1.136960 1.223283 7 6 0 1.314563 -0.286162 -0.363851 8 1 0 1.192332 -0.283183 -1.439290 9 1 0 -1.724869 -1.836527 0.133852 10 6 0 -1.269148 -0.975178 -0.319026 11 1 0 -1.172874 -0.969440 -1.390355 12 6 0 -1.376604 0.243103 0.345592 13 1 0 -1.481268 0.200045 1.423477 14 6 0 -0.801152 1.392003 -0.144763 15 1 0 -0.892239 2.319119 0.395375 16 1 0 -0.599727 1.497574 -1.198976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090759 3.8111399 2.4097728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1876860026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.596819230 A.U. after 14 cycles Convg = 0.3762D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024573626 0.004343083 0.008429814 2 6 -0.009396542 0.010631262 0.000950454 3 1 0.000394967 0.003710215 -0.000737048 4 1 0.006503868 0.001558908 -0.002907449 5 1 -0.003881927 0.002127642 -0.003068542 6 1 0.001124722 -0.006774223 0.000007121 7 6 0.003982134 0.010601750 0.001196766 8 1 -0.003774275 -0.021619277 -0.007574278 9 1 0.004228145 -0.001686609 -0.001779444 10 6 -0.024254371 -0.003904718 0.005978285 11 1 -0.002586045 -0.002821039 -0.003983507 12 6 -0.009281064 -0.010356377 0.004000882 13 1 0.007940051 0.012591948 -0.002159609 14 6 0.005702007 -0.004211281 0.004132095 15 1 -0.000647333 -0.003616446 -0.001544293 16 1 -0.000627964 0.009425163 -0.000941248 ------------------------------------------------------------------- Cartesian Forces: Max 0.024573626 RMS 0.007920395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021481721 RMS 0.006438027 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.00920 0.02250 0.02483 0.02525 0.02633 Eigenvalues --- 0.02703 0.02905 0.02954 0.03087 0.03248 Eigenvalues --- 0.03433 0.03599 0.04263 0.05971 0.11438 Eigenvalues --- 0.12315 0.13819 0.14411 0.15186 0.15558 Eigenvalues --- 0.15898 0.15985 0.16000 0.16012 0.16162 Eigenvalues --- 0.17277 0.23367 0.26257 0.31606 0.32030 Eigenvalues --- 0.32650 0.34314 0.34715 0.36321 0.36442 Eigenvalues --- 0.38738 0.46514 0.49596 0.53577 0.54215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54092675D-02. Quartic linear search produced a step of 0.00660. Iteration 1 RMS(Cart)= 0.06845997 RMS(Int)= 0.00708522 Iteration 2 RMS(Cart)= 0.01375412 RMS(Int)= 0.00109970 Iteration 3 RMS(Cart)= 0.00009826 RMS(Int)= 0.00109497 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00109497 Iteration 1 RMS(Cart)= 0.00026376 RMS(Int)= 0.00010031 Iteration 2 RMS(Cart)= 0.00011977 RMS(Int)= 0.00011205 Iteration 3 RMS(Cart)= 0.00005463 RMS(Int)= 0.00012397 Iteration 4 RMS(Cart)= 0.00002501 RMS(Int)= 0.00013044 Iteration 5 RMS(Cart)= 0.00001148 RMS(Int)= 0.00013360 Iteration 6 RMS(Cart)= 0.00000528 RMS(Int)= 0.00013509 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00013579 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00013611 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 -0.00614 0.00011 -0.02791 -0.02780 2.01646 R2 2.02881 0.00146 -0.00001 0.00054 0.00065 2.02946 R3 2.63583 -0.01441 0.00013 -0.01894 -0.01847 2.61736 R4 4.85185 -0.00434 0.00006 0.02498 0.02550 4.87735 R5 4.15740 -0.02148 0.00000 0.00000 0.00000 4.15740 R6 5.12339 -0.00033 0.00035 0.06675 0.06732 5.19071 R7 5.63133 0.01328 0.00132 0.21901 0.21953 5.85086 R8 2.03193 0.00002 0.00002 -0.00090 -0.00194 2.02999 R9 2.03693 -0.00264 0.00004 -0.00981 -0.00977 2.02716 R10 2.58822 0.00648 0.00002 -0.00095 0.00009 2.58831 R11 5.32869 -0.00850 0.00095 -0.07391 -0.07536 5.25333 R12 4.15740 0.00473 0.00000 0.00000 0.00000 4.15740 R13 4.93743 -0.00237 0.00123 -0.00726 -0.00410 4.93333 R14 4.88494 -0.00274 0.00121 -0.01356 -0.01038 4.87457 R15 4.78200 -0.00219 0.00016 0.05809 0.05803 4.84003 R16 2.04538 -0.00978 0.00005 -0.02428 -0.02418 2.02120 R17 5.05385 0.00052 0.00030 0.06221 0.06116 5.11501 R18 5.35357 -0.00067 0.00160 0.04141 0.04433 5.39789 R19 6.33766 -0.00119 0.00271 0.12628 0.12930 6.46696 R20 5.11990 -0.00073 0.00086 0.02323 0.02264 5.14254 R21 5.27526 0.01442 0.00107 0.25267 0.25427 5.52953 R22 5.99440 0.00518 0.00245 0.19867 0.20124 6.19564 R23 5.49518 0.00152 0.00200 0.13170 0.13293 5.62812 R24 2.03065 0.00178 0.00000 -0.00270 -0.00295 2.02769 R25 2.03271 -0.00193 0.00003 -0.01805 -0.01802 2.01469 R26 2.63037 -0.00918 0.00008 -0.01541 -0.01510 2.61527 R27 2.04810 -0.00923 0.00005 -0.02511 -0.02487 2.02323 R28 2.59902 0.00193 0.00005 -0.00985 -0.00888 2.59014 R29 2.03494 -0.00091 0.00003 -0.00255 -0.00359 2.03135 R30 2.03800 -0.00374 0.00005 -0.01010 -0.01005 2.02795 A1 2.05259 -0.00564 0.00004 -0.02128 -0.02164 2.03094 A2 2.07647 0.00191 -0.00039 -0.00748 -0.00823 2.06823 A3 2.04831 0.00545 0.00002 0.04839 0.04798 2.09629 A4 2.01788 -0.00026 -0.00007 -0.00759 -0.00982 2.00806 A5 2.09914 0.00077 0.00007 -0.00497 -0.00609 2.09305 A6 2.10633 -0.00194 -0.00016 -0.02429 -0.02637 2.07996 A7 2.14546 0.00140 -0.00037 -0.00893 -0.00965 2.13581 A8 2.03986 -0.01450 0.00044 -0.01359 -0.01489 2.02498 A9 1.95810 0.01442 -0.00013 0.05486 0.05488 2.01299 A10 2.05103 -0.00608 0.00007 -0.02486 -0.02491 2.02612 A11 2.05737 0.00282 -0.00002 0.02961 0.02966 2.08703 A12 2.06894 0.00409 -0.00036 0.00382 0.00335 2.07229 A13 2.03482 -0.00935 0.00038 0.00500 0.00453 2.03935 A14 2.12775 0.00183 -0.00036 -0.00718 -0.00879 2.11896 A15 2.01327 0.00895 -0.00001 0.03769 0.03672 2.04999 A16 2.10016 0.00053 0.00006 -0.01079 -0.01237 2.08778 A17 2.10416 -0.00361 -0.00012 -0.03094 -0.03368 2.07049 A18 2.00626 0.00068 -0.00007 -0.00501 -0.00809 1.99817 D1 -0.44855 0.00642 -0.00089 0.02169 0.02032 -0.42823 D2 -3.00320 -0.00043 -0.00074 -0.05771 -0.05783 -3.06104 D3 -3.10129 0.00427 -0.00006 -0.01471 -0.01522 -3.11651 D4 0.62725 -0.00258 0.00009 -0.09411 -0.09338 0.53387 D5 -3.12637 0.00195 -0.00027 -0.02055 -0.01912 3.13770 D6 -0.54753 0.00010 -0.00025 0.03629 0.03805 -0.50947 D7 0.39582 0.00639 0.00029 0.09364 0.09334 0.48917 D8 2.97466 0.00454 0.00031 0.15048 0.15052 3.12518 D9 0.47978 0.00045 -0.00020 -0.06509 -0.06517 0.41461 D10 3.11747 0.00595 -0.00016 0.02326 0.02226 3.13973 D11 3.13209 0.00053 -0.00096 -0.05363 -0.05408 3.07801 D12 -0.51341 0.00602 -0.00092 0.03472 0.03335 -0.48006 D13 -3.13123 0.00083 -0.00033 -0.02380 -0.02229 3.12967 D14 0.43057 0.00727 0.00008 0.10620 0.10546 0.53603 D15 -0.48779 0.00140 -0.00019 0.05499 0.05697 -0.43081 D16 3.07401 0.00783 0.00022 0.18499 0.18472 -3.02446 Item Value Threshold Converged? Maximum Force 0.013965 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.222573 0.001800 NO RMS Displacement 0.078118 0.001200 NO Predicted change in Energy=-1.016248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132151 -0.092850 -0.005914 2 6 0 0.174165 -0.072933 2.407318 3 1 0 0.646705 -0.380337 3.321740 4 1 0 -0.908223 0.143307 -0.027797 5 1 0 0.563512 -0.432962 -0.928739 6 1 0 -0.879762 0.113016 2.480818 7 6 0 0.702111 -0.456211 1.202999 8 1 0 1.760547 -0.609960 1.195389 9 1 0 0.593010 2.251964 -0.981070 10 6 0 0.996516 1.929942 -0.040415 11 1 0 2.026394 1.654303 -0.041756 12 6 0 0.431550 2.386634 1.137525 13 1 0 -0.587494 2.711683 1.090808 14 6 0 0.915479 1.997857 2.359540 15 1 0 0.461692 2.378933 3.256402 16 1 0 1.960862 1.773175 2.450818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413680 0.000000 3 H 3.379452 1.074225 0.000000 4 H 1.067065 2.673595 3.729799 0.000000 5 H 1.073943 3.377941 4.251618 1.819281 0.000000 6 H 2.692618 1.072727 1.811256 2.508960 3.742488 7 C 1.385048 1.369676 2.120822 2.113636 2.136366 8 H 2.088589 2.067311 2.411376 3.030830 2.444615 9 H 2.580983 4.130587 5.044409 2.758417 2.685598 10 C 2.200000 3.267899 4.094367 2.611561 2.561235 11 H 2.577205 3.523075 4.166102 3.300800 2.698784 12 C 2.746804 2.779944 3.531743 2.861028 3.498139 13 H 3.096142 3.172917 4.007603 2.819699 3.910521 14 C 3.252696 2.200000 2.579510 3.530528 4.104332 15 H 4.106217 2.610605 2.766237 4.202458 5.043067 16 H 3.586331 2.569492 2.668918 4.126942 4.270952 6 7 8 9 10 6 H 0.000000 7 C 2.111673 0.000000 8 H 3.024278 1.069572 0.000000 9 H 4.327682 3.480844 3.780308 0.000000 10 C 3.630187 2.706747 2.926100 1.073008 0.000000 11 H 4.145442 2.785213 2.593856 1.814965 1.066128 12 C 2.948443 2.856441 3.278591 2.129002 1.383943 13 H 2.961523 3.422166 4.069096 2.428500 2.097587 14 C 2.605806 2.721316 2.978271 3.365744 2.402284 15 H 2.745070 3.508889 3.855941 4.241407 3.369961 16 H 3.290316 2.848099 2.701030 3.725334 2.675964 11 12 13 14 15 11 H 0.000000 12 C 2.114365 0.000000 13 H 3.038612 1.070649 0.000000 14 C 2.668030 1.370641 2.092404 0.000000 15 H 3.721724 2.119105 2.429261 1.074943 0.000000 16 H 2.496267 2.107099 3.037193 1.073145 1.806494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.030147 -1.240581 -0.272314 2 6 0 -1.138745 1.169836 -0.209485 3 1 0 -1.419488 2.064722 0.314271 4 1 0 -0.957843 -1.247665 -1.336903 5 1 0 -1.246946 -2.181782 0.197251 6 1 0 -1.123394 1.255150 -1.278704 7 6 0 -1.367372 -0.054981 0.359342 8 1 0 -1.353945 -0.072690 1.428682 9 1 0 1.408569 -2.081717 -0.190903 10 6 0 1.101205 -1.161380 0.267194 11 1 0 0.989626 -1.179708 1.327309 12 6 0 1.397951 0.041316 -0.349865 13 1 0 1.562629 0.014454 -1.407432 14 6 0 1.021546 1.238667 0.200886 15 1 0 1.276707 2.156301 -0.297455 16 1 0 0.957463 1.315679 1.269344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555651 3.7753617 2.3961256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3443999619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.606473122 A.U. after 14 cycles Convg = 0.6253D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017096577 0.007641280 0.005555075 2 6 0.001536309 0.007970585 0.005831453 3 1 0.000995641 0.002727378 0.000238261 4 1 -0.005256879 0.001422759 -0.003025714 5 1 -0.000251552 0.001432933 -0.000216275 6 1 -0.001075607 0.002286235 0.001311666 7 6 0.004068032 0.006788492 -0.009034577 8 1 0.004074762 -0.017043927 -0.001398063 9 1 0.000635651 -0.000840320 -0.001452052 10 6 -0.017613612 -0.004825391 0.002428469 11 1 0.005252789 -0.003061256 -0.002504019 12 6 -0.004740897 -0.005378483 -0.008714779 13 1 -0.001817135 0.009707396 -0.000204293 14 6 -0.001937189 -0.001923184 0.009217520 15 1 -0.001263564 -0.003174020 0.000530545 16 1 0.000296674 -0.003730475 0.001436783 ------------------------------------------------------------------- Cartesian Forces: Max 0.017613612 RMS 0.005992274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014626086 RMS 0.004165427 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.50D-01 RLast= 5.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00803 0.02255 0.02483 0.02557 0.02655 Eigenvalues --- 0.02706 0.02758 0.03111 0.03190 0.03198 Eigenvalues --- 0.03358 0.03491 0.05195 0.06546 0.11666 Eigenvalues --- 0.12248 0.13740 0.14478 0.15300 0.15384 Eigenvalues --- 0.15859 0.15971 0.15999 0.16016 0.16180 Eigenvalues --- 0.18184 0.23440 0.26860 0.31342 0.31736 Eigenvalues --- 0.32708 0.34160 0.34370 0.36134 0.36575 Eigenvalues --- 0.38572 0.46680 0.48897 0.53253 0.53801 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.70366346D-03. Quartic linear search produced a step of 0.34849. Iteration 1 RMS(Cart)= 0.04802998 RMS(Int)= 0.01965455 Iteration 2 RMS(Cart)= 0.02365738 RMS(Int)= 0.00147877 Iteration 3 RMS(Cart)= 0.00038882 RMS(Int)= 0.00144788 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00144788 Iteration 1 RMS(Cart)= 0.00055859 RMS(Int)= 0.00018951 Iteration 2 RMS(Cart)= 0.00022360 RMS(Int)= 0.00021086 Iteration 3 RMS(Cart)= 0.00009092 RMS(Int)= 0.00022934 Iteration 4 RMS(Cart)= 0.00003758 RMS(Int)= 0.00023797 Iteration 5 RMS(Cart)= 0.00001579 RMS(Int)= 0.00024166 Iteration 6 RMS(Cart)= 0.00000674 RMS(Int)= 0.00024320 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00024385 Iteration 8 RMS(Cart)= 0.00000128 RMS(Int)= 0.00024412 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00024424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01646 0.00550 -0.00969 0.02888 0.01920 2.03566 R2 2.02946 0.00109 0.00023 -0.00333 -0.00315 2.02630 R3 2.61736 -0.00448 -0.00644 -0.01218 -0.01896 2.59841 R4 4.87735 -0.00071 0.00889 0.04611 0.05485 4.93220 R5 4.15740 -0.01463 0.00000 0.00000 0.00000 4.15740 R6 5.19071 -0.00422 0.02346 0.02401 0.04864 5.23935 R7 5.85086 0.00754 0.07650 0.19797 0.27281 6.12367 R8 2.02999 0.00121 -0.00067 -0.00003 -0.00173 2.02826 R9 2.02716 0.00154 -0.00341 0.00652 0.00312 2.03028 R10 2.58831 0.00722 0.00003 0.02123 0.02190 2.61021 R11 5.25333 0.00072 -0.02626 0.04714 0.01940 5.27273 R12 4.15740 -0.01110 0.00000 0.00000 0.00000 4.15740 R13 4.93333 -0.00239 -0.00143 -0.00822 -0.00756 4.92577 R14 4.87457 -0.00252 -0.00362 -0.00107 -0.00277 4.87180 R15 4.84003 -0.00279 0.02022 0.01317 0.03350 4.87353 R16 2.02120 -0.00200 -0.00843 -0.00191 -0.00896 2.01224 R17 5.11501 -0.00360 0.02131 0.03421 0.05575 5.17076 R18 5.39789 -0.00286 0.01545 0.03545 0.05527 5.45316 R19 6.46696 0.00561 0.04506 0.19859 0.24293 6.70989 R20 5.14254 -0.00220 0.00789 0.02386 0.03234 5.17488 R21 5.52953 0.00786 0.08861 0.21016 0.29859 5.82812 R22 6.19564 0.00439 0.07013 0.20713 0.27709 6.47273 R23 5.62812 0.00773 0.04633 0.21556 0.25954 5.88765 R24 2.02769 0.00116 -0.00103 -0.00003 -0.00098 2.02672 R25 2.01469 0.00587 -0.00628 0.02878 0.02250 2.03719 R26 2.61527 -0.00313 -0.00526 -0.00770 -0.01296 2.60232 R27 2.02323 -0.00254 -0.00867 -0.00217 -0.00937 2.01386 R28 2.59014 0.00867 -0.00310 0.02415 0.02119 2.61133 R29 2.03135 0.00118 -0.00125 0.00019 -0.00222 2.02913 R30 2.02795 0.00119 -0.00350 0.00485 0.00135 2.02930 A1 2.03094 -0.00248 -0.00754 -0.01680 -0.02501 2.00593 A2 2.06823 0.00361 -0.00287 0.01770 0.01421 2.08245 A3 2.09629 -0.00110 0.01672 0.01374 0.02988 2.12617 A4 2.00806 -0.00099 -0.00342 0.00270 -0.00201 2.00605 A5 2.09305 -0.00026 -0.00212 0.01718 0.01463 2.10769 A6 2.07996 0.00250 -0.00919 0.01975 0.00938 2.08935 A7 2.13581 0.00647 -0.00336 0.01666 0.01115 2.14696 A8 2.02498 -0.00446 -0.00519 0.00100 -0.00821 2.01677 A9 2.01299 -0.00101 0.01913 0.02804 0.04582 2.05881 A10 2.02612 -0.00272 -0.00868 -0.01505 -0.02477 2.00135 A11 2.08703 0.00052 0.01034 0.02141 0.03072 2.11775 A12 2.07229 0.00323 0.00117 0.02139 0.02160 2.09389 A13 2.03935 -0.00577 0.00158 -0.00502 -0.00598 2.03337 A14 2.11896 0.00661 -0.00306 0.02536 0.02027 2.13922 A15 2.04999 -0.00033 0.01280 0.01414 0.02379 2.07378 A16 2.08778 0.00019 -0.00431 0.02577 0.02008 2.10786 A17 2.07049 0.00336 -0.01174 0.03105 0.01686 2.08734 A18 1.99817 -0.00111 -0.00282 0.01031 0.00478 2.00296 D1 -0.42823 0.00100 0.00708 0.03298 0.04009 -0.38814 D2 -3.06104 -0.00066 -0.02015 -0.07336 -0.09332 3.12882 D3 -3.11651 0.00153 -0.00531 0.00164 -0.00393 -3.12044 D4 0.53387 -0.00014 -0.03254 -0.10471 -0.13735 0.39652 D5 3.13770 0.00049 -0.00666 0.01472 0.00798 -3.13751 D6 -0.50947 0.00120 0.01326 0.11319 0.12973 -0.37974 D7 0.48917 -0.00207 0.03253 -0.07532 -0.04470 0.44447 D8 3.12518 -0.00136 0.05245 0.02315 0.07705 -3.08096 D9 0.41461 -0.00080 -0.02271 -0.09350 -0.11623 0.29838 D10 3.13973 0.00032 0.00776 0.00064 0.00828 -3.13518 D11 3.07801 0.00080 -0.01885 -0.03405 -0.05268 3.02532 D12 -0.48006 0.00193 0.01162 0.06008 0.07182 -0.40823 D13 3.12967 0.00149 -0.00777 0.02185 0.01476 -3.13875 D14 0.53603 -0.00302 0.03675 -0.11444 -0.07944 0.45659 D15 -0.43081 0.00140 0.01985 0.11220 0.13525 -0.29557 D16 -3.02446 -0.00312 0.06437 -0.02409 0.04105 -2.98341 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.002985 0.000300 NO Maximum Displacement 0.248427 0.001800 NO RMS Displacement 0.065948 0.001200 NO Predicted change in Energy=-7.017763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195291 -0.114470 -0.004577 2 6 0 0.189993 -0.071697 2.417443 3 1 0 0.643840 -0.362757 3.345504 4 1 0 -0.843633 0.164906 -0.059314 5 1 0 0.623586 -0.445916 -0.930037 6 1 0 -0.857360 0.159882 2.478362 7 6 0 0.735225 -0.464376 1.210622 8 1 0 1.763247 -0.741422 1.193785 9 1 0 0.536242 2.278017 -0.990426 10 6 0 0.934007 1.957356 -0.047453 11 1 0 1.953090 1.607707 -0.084474 12 6 0 0.401774 2.401172 1.142557 13 1 0 -0.570204 2.835678 1.096118 14 6 0 0.898756 2.010497 2.371340 15 1 0 0.459626 2.372578 3.281858 16 1 0 1.925735 1.708405 2.456358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.422403 0.000000 3 H 3.389084 1.073309 0.000000 4 H 1.077223 2.694195 3.752838 0.000000 5 H 1.072273 3.396125 4.276398 1.812179 0.000000 6 H 2.710780 1.074378 1.810715 2.537718 3.765286 7 C 1.375017 1.381264 2.139252 2.121680 2.143648 8 H 2.070659 2.102617 2.454864 3.031091 2.428327 9 H 2.610007 4.153867 5.077948 2.690029 2.726002 10 C 2.200000 3.278158 4.120592 2.524484 2.578960 11 H 2.462140 3.491202 4.166727 3.147056 2.588422 12 C 2.772545 2.790209 3.542722 2.827794 3.528563 13 H 3.240508 3.282777 4.094341 2.922809 4.037240 14 C 3.264250 2.200000 2.578043 3.514285 4.124170 15 H 4.129883 2.606605 2.742269 4.211381 5.070587 16 H 3.517600 2.486579 2.592980 4.047270 4.219522 6 7 8 9 10 6 H 0.000000 7 C 2.129128 0.000000 8 H 3.054516 1.064833 0.000000 9 H 4.296639 3.522063 3.923434 0.000000 10 C 3.580453 2.736248 3.084107 1.072492 0.000000 11 H 4.069761 2.730201 2.681118 1.810393 1.078033 12 C 2.897098 2.885687 3.425220 2.140763 1.377086 13 H 3.025383 3.550721 4.272023 2.426701 2.083712 14 C 2.553462 2.738431 3.115612 3.391822 2.419633 15 H 2.697421 3.523390 3.969442 4.274017 3.388474 16 H 3.184969 2.773112 2.760823 3.759717 2.704546 11 12 13 14 15 11 H 0.000000 12 C 2.131143 0.000000 13 H 3.044458 1.065689 0.000000 14 C 2.702755 1.381856 2.113045 0.000000 15 H 3.761336 2.140274 2.460177 1.073769 0.000000 16 H 2.542974 2.128018 3.057894 1.073860 1.808882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.038119 -1.239018 -0.260193 2 6 0 -1.123237 1.181835 -0.243991 3 1 0 -1.411717 2.090769 0.248564 4 1 0 -0.870372 -1.273556 -1.323714 5 1 0 -1.272263 -2.182972 0.191356 6 1 0 -1.009918 1.260283 -1.309492 7 6 0 -1.390756 -0.046928 0.327379 8 1 0 -1.553616 -0.083683 1.379042 9 1 0 1.425602 -2.097662 -0.189867 10 6 0 1.100883 -1.175133 0.250288 11 1 0 0.866038 -1.235867 1.300676 12 6 0 1.421456 0.039503 -0.313855 13 1 0 1.750019 0.021183 -1.327465 14 6 0 1.022984 1.243201 0.235561 15 1 0 1.287151 2.173921 -0.230224 16 1 0 0.829805 1.306826 1.289984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361579 3.7456582 2.3614495 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 228.6374279036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.612080252 A.U. after 13 cycles Convg = 0.4670D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006955088 0.015545376 0.000786575 2 6 0.003406501 0.014936678 -0.002838678 3 1 0.001376579 -0.000048054 -0.000419117 4 1 0.001452342 -0.003930670 -0.000756747 5 1 0.002701230 -0.000101120 0.000526239 6 1 0.000367990 -0.001307263 -0.000295289 7 6 -0.002039444 -0.000231884 -0.001587884 8 1 0.006995417 -0.011370718 0.003568425 9 1 -0.002322287 0.000239320 0.000091419 10 6 0.004739944 -0.015706791 0.001072517 11 1 -0.001951105 0.005688763 -0.000018387 12 6 0.003134971 0.000807999 -0.001978711 13 1 -0.006136879 0.006571506 0.002730617 14 6 -0.003595572 -0.013807340 -0.000218914 15 1 -0.001270022 0.000106730 -0.000561413 16 1 0.000095423 0.002607469 -0.000100650 ------------------------------------------------------------------- Cartesian Forces: Max 0.015706791 RMS 0.005377147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006942013 RMS 0.002561194 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 7.99D-01 RLast= 7.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00655 0.02249 0.02513 0.02559 0.02606 Eigenvalues --- 0.02671 0.02787 0.03031 0.03092 0.03142 Eigenvalues --- 0.03280 0.03546 0.05903 0.06573 0.11842 Eigenvalues --- 0.12750 0.13555 0.15131 0.15243 0.15725 Eigenvalues --- 0.15835 0.15994 0.16006 0.16110 0.17956 Eigenvalues --- 0.18364 0.23441 0.27647 0.30214 0.31795 Eigenvalues --- 0.32768 0.33381 0.34175 0.36350 0.36703 Eigenvalues --- 0.38567 0.46571 0.49432 0.53243 0.53613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50487158D-03. Quartic linear search produced a step of 0.07791. Iteration 1 RMS(Cart)= 0.04275252 RMS(Int)= 0.00557520 Iteration 2 RMS(Cart)= 0.00719124 RMS(Int)= 0.00043154 Iteration 3 RMS(Cart)= 0.00003905 RMS(Int)= 0.00043063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043063 Iteration 1 RMS(Cart)= 0.00018501 RMS(Int)= 0.00007488 Iteration 2 RMS(Cart)= 0.00006910 RMS(Int)= 0.00008319 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.00009002 Iteration 4 RMS(Cart)= 0.00001026 RMS(Int)= 0.00009304 Iteration 5 RMS(Cart)= 0.00000412 RMS(Int)= 0.00009426 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00009474 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03566 -0.00238 0.00150 -0.01224 -0.01074 2.02491 R2 2.02630 0.00102 -0.00025 0.00288 0.00225 2.02855 R3 2.59841 0.00287 -0.00148 0.00532 0.00352 2.60193 R4 4.93220 -0.00209 0.00427 -0.03083 -0.02661 4.90559 R5 4.15740 -0.00146 0.00000 0.00000 0.00000 4.15740 R6 5.23935 -0.00329 0.00379 0.02246 0.02642 5.26577 R7 6.12367 -0.00094 0.02125 0.09238 0.11335 6.23702 R8 2.02826 0.00093 -0.00013 0.00335 0.00306 2.03132 R9 2.03028 -0.00066 0.00024 -0.00253 -0.00229 2.02799 R10 2.61021 -0.00228 0.00171 0.00261 0.00416 2.61437 R11 5.27273 -0.00356 0.00151 -0.01689 -0.01538 5.25735 R12 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R13 4.92577 -0.00212 -0.00059 0.00661 0.00601 4.93178 R14 4.87180 -0.00131 -0.00022 0.02509 0.02515 4.89695 R15 4.87353 -0.00067 0.00261 0.01927 0.02258 4.89610 R16 2.01224 0.00467 -0.00070 0.01551 0.01596 2.02820 R17 5.17076 -0.00247 0.00434 0.03971 0.04503 5.21579 R18 5.45316 -0.00103 0.00431 0.07306 0.07866 5.53182 R19 6.70989 0.00245 0.01893 0.11806 0.13715 6.84704 R20 5.17488 -0.00139 0.00252 0.06666 0.06980 5.24469 R21 5.82812 0.00185 0.02326 0.20326 0.22641 6.05452 R22 6.47273 0.00467 0.02159 0.22172 0.24175 6.71448 R23 5.88765 0.00238 0.02022 0.18579 0.20599 6.09364 R24 2.02672 0.00202 -0.00008 0.00439 0.00434 2.03106 R25 2.03719 -0.00369 0.00175 -0.01481 -0.01305 2.02413 R26 2.60232 0.00233 -0.00101 0.00498 0.00400 2.60632 R27 2.01386 0.00694 -0.00073 0.02240 0.02173 2.03559 R28 2.61133 -0.00066 0.00165 0.00545 0.00705 2.61838 R29 2.02913 0.00126 -0.00017 0.00425 0.00409 2.03322 R30 2.02930 -0.00065 0.00011 -0.00235 -0.00224 2.02706 A1 2.00593 0.00110 -0.00195 0.00295 0.00085 2.00678 A2 2.08245 0.00164 0.00111 0.01207 0.01304 2.09549 A3 2.12617 -0.00378 0.00233 -0.02364 -0.02113 2.10504 A4 2.00605 0.00116 -0.00016 0.00276 0.00254 2.00859 A5 2.10769 -0.00192 0.00114 -0.00813 -0.00692 2.10076 A6 2.08935 0.00001 0.00073 0.00150 0.00217 2.09152 A7 2.14696 -0.00094 0.00087 -0.01760 -0.01731 2.12965 A8 2.01677 0.00434 -0.00064 0.03410 0.03318 2.04994 A9 2.05881 -0.00352 0.00357 -0.00368 -0.00058 2.05823 A10 2.00135 0.00155 -0.00193 0.00080 -0.00184 1.99952 A11 2.11775 -0.00316 0.00239 -0.02120 -0.01947 2.09828 A12 2.09389 -0.00028 0.00168 -0.00326 -0.00222 2.09167 A13 2.03337 0.00464 -0.00047 0.03453 0.03404 2.06741 A14 2.13922 -0.00220 0.00158 -0.02269 -0.02192 2.11730 A15 2.07378 -0.00262 0.00185 -0.00429 -0.00273 2.07105 A16 2.10786 -0.00250 0.00156 -0.01420 -0.01303 2.09483 A17 2.08734 -0.00009 0.00131 -0.00246 -0.00153 2.08581 A18 2.00296 0.00111 0.00037 -0.00289 -0.00295 2.00001 D1 -0.38814 -0.00383 0.00312 -0.05634 -0.05266 -0.44080 D2 3.12882 -0.00277 -0.00727 -0.09444 -0.10221 3.02661 D3 -3.12044 -0.00114 -0.00031 -0.03268 -0.03298 3.12976 D4 0.39652 -0.00009 -0.01070 -0.07078 -0.08253 0.31399 D5 -3.13751 -0.00076 0.00062 0.00169 0.00221 -3.13530 D6 -0.37974 -0.00024 0.01011 0.04811 0.05874 -0.32100 D7 0.44447 0.00092 -0.00348 0.01108 0.00727 0.45174 D8 -3.08096 0.00144 0.00600 0.05750 0.06380 -3.01715 D9 0.29838 0.00111 -0.00906 -0.04275 -0.05208 0.24630 D10 -3.13518 0.00005 0.00064 -0.01366 -0.01293 3.13508 D11 3.02532 -0.00385 -0.00410 -0.10919 -0.11334 2.91199 D12 -0.40823 -0.00491 0.00560 -0.08010 -0.07419 -0.48243 D13 -3.13875 -0.00108 0.00115 0.00008 0.00135 -3.13740 D14 0.45659 0.00235 -0.00619 0.05006 0.04384 0.50043 D15 -0.29557 -0.00101 0.01054 0.03587 0.04643 -0.24914 D16 -2.98341 0.00241 0.00320 0.08586 0.08892 -2.89449 Item Value Threshold Converged? Maximum Force 0.007751 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.259194 0.001800 NO RMS Displacement 0.047397 0.001200 NO Predicted change in Energy=-2.772424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205899 -0.123559 -0.008039 2 6 0 0.195701 -0.068126 2.405793 3 1 0 0.632900 -0.373876 3.338983 4 1 0 -0.824889 0.159987 -0.080635 5 1 0 0.648261 -0.463399 -0.925182 6 1 0 -0.839996 0.208180 2.457488 7 6 0 0.733846 -0.499884 1.206643 8 1 0 1.738067 -0.878582 1.213721 9 1 0 0.502438 2.266100 -0.977797 10 6 0 0.924201 1.955639 -0.039231 11 1 0 1.959119 1.683232 -0.084498 12 6 0 0.384250 2.405871 1.147340 13 1 0 -0.585864 2.873539 1.124987 14 6 0 0.905131 2.014044 2.370043 15 1 0 0.465196 2.374925 3.283199 16 1 0 1.944954 1.761466 2.444852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414490 0.000000 3 H 3.383422 1.074927 0.000000 4 H 1.071537 2.697399 3.755521 0.000000 5 H 1.073465 3.384737 4.265132 1.808878 0.000000 6 H 2.698661 1.073167 1.812524 2.538625 3.756113 7 C 1.376881 1.383465 2.138444 2.126539 2.133854 8 H 2.100071 2.111106 2.448032 3.053314 2.436178 9 H 2.595926 4.122060 5.061727 2.646206 2.733897 10 C 2.199999 3.256452 4.113857 2.507069 2.590906 11 H 2.518754 3.518301 4.208416 3.173482 2.652003 12 C 2.786526 2.782071 3.548538 2.830890 3.549332 13 H 3.300490 3.302227 4.114956 2.978930 4.106265 14 C 3.273155 2.200000 2.591354 3.526516 4.130643 15 H 4.140279 2.609783 2.754477 4.229143 5.079377 16 H 3.548846 2.531565 2.660947 4.076132 4.241293 6 7 8 9 10 6 H 0.000000 7 C 2.131420 0.000000 8 H 3.061767 1.073276 0.000000 9 H 4.223546 3.532137 4.027226 0.000000 10 C 3.521308 2.760078 3.203916 1.074791 0.000000 11 H 4.058635 2.816795 2.880473 1.805446 1.071125 12 C 2.836391 2.927311 3.553148 2.133005 1.379205 13 H 2.990699 3.623298 4.414402 2.444399 2.116185 14 C 2.512819 2.775369 3.224616 3.381379 2.410057 15 H 2.660847 3.556514 4.060573 4.262549 3.380093 16 H 3.188856 2.848447 2.920332 3.748338 2.692640 11 12 13 14 15 11 H 0.000000 12 C 2.125992 0.000000 13 H 3.058859 1.077188 0.000000 14 C 2.691672 1.385585 2.124137 0.000000 15 H 3.748551 2.137617 2.451779 1.075934 0.000000 16 H 2.530600 2.129459 3.063297 1.072672 1.807994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.116845 -1.173376 -0.257031 2 6 0 -1.034644 1.239711 -0.253410 3 1 0 -1.285694 2.172161 0.218798 4 1 0 -0.935474 -1.239721 -1.311021 5 1 0 -1.422802 -2.090756 0.208944 6 1 0 -0.859511 1.297767 -1.310597 7 6 0 -1.426063 0.040480 0.314579 8 1 0 -1.705468 0.042580 1.350847 9 1 0 1.278889 -2.171485 -0.201597 10 6 0 1.021716 -1.233470 0.255748 11 1 0 0.850463 -1.285133 1.311832 12 6 0 1.431200 -0.046999 -0.315931 13 1 0 1.802280 -0.065639 -1.327013 14 6 0 1.105962 1.175108 0.250214 15 1 0 1.433048 2.088252 -0.215420 16 1 0 0.956313 1.243251 1.310208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607259 3.6856818 2.3446949 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 228.0157538573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614598604 A.U. after 13 cycles Convg = 0.2720D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003500091 0.012586181 -0.001264587 2 6 0.005960848 0.013659833 -0.000331721 3 1 0.000124127 0.000203168 -0.000836207 4 1 -0.001545153 -0.001674047 0.000191794 5 1 0.000950854 0.000051986 -0.000000686 6 1 -0.000294774 -0.001958053 -0.000075736 7 6 -0.000628437 0.001441450 0.002257959 8 1 0.000503529 -0.004975737 0.000925069 9 1 -0.000536579 -0.000098167 0.000403080 10 6 -0.005359773 -0.006998867 -0.002417520 11 1 0.001205450 -0.001137091 0.000475762 12 6 0.002546534 0.001367171 0.001861638 13 1 0.000710738 -0.001373645 0.000463025 14 6 -0.006943649 -0.008804935 -0.000359397 15 1 -0.000246367 -0.000835019 -0.001011603 16 1 0.000052563 -0.001454226 -0.000280868 ------------------------------------------------------------------- Cartesian Forces: Max 0.013659833 RMS 0.003736117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009151798 RMS 0.002059794 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 9.08D-01 RLast= 5.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00660 0.02180 0.02552 0.02593 0.02596 Eigenvalues --- 0.02709 0.02800 0.03089 0.03129 0.03238 Eigenvalues --- 0.03315 0.03785 0.05778 0.06602 0.11764 Eigenvalues --- 0.12928 0.13554 0.15158 0.15230 0.15694 Eigenvalues --- 0.15861 0.16000 0.16011 0.16090 0.17570 Eigenvalues --- 0.18526 0.23434 0.28217 0.30007 0.31766 Eigenvalues --- 0.32165 0.32900 0.34328 0.36348 0.36996 Eigenvalues --- 0.38805 0.46732 0.49035 0.53280 0.53858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17270130D-03. Quartic linear search produced a step of 0.14849. Iteration 1 RMS(Cart)= 0.02745338 RMS(Int)= 0.00066139 Iteration 2 RMS(Cart)= 0.00067375 RMS(Int)= 0.00027352 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027352 Iteration 1 RMS(Cart)= 0.00008941 RMS(Int)= 0.00003580 Iteration 2 RMS(Cart)= 0.00003436 RMS(Int)= 0.00003979 Iteration 3 RMS(Cart)= 0.00001359 RMS(Int)= 0.00004312 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00004463 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00004526 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02491 0.00103 -0.00160 0.00250 0.00090 2.02581 R2 2.02855 0.00125 0.00033 0.00175 0.00186 2.03041 R3 2.60193 0.00230 0.00052 0.00321 0.00372 2.60565 R4 4.90559 0.00000 -0.00395 0.01036 0.00661 4.91220 R5 4.15740 -0.00678 0.00000 0.00000 0.00000 4.15740 R6 5.26577 -0.00200 0.00392 0.02442 0.02820 5.29397 R7 6.23702 0.00092 0.01683 0.05225 0.06894 6.30596 R8 2.03132 0.00001 0.00045 -0.00144 -0.00107 2.03025 R9 2.02799 -0.00022 -0.00034 -0.00132 -0.00166 2.02633 R10 2.61437 -0.00152 0.00062 -0.00221 -0.00156 2.61281 R11 5.25735 -0.00021 -0.00228 0.03212 0.02964 5.28699 R12 4.15740 -0.00915 0.00000 0.00000 0.00000 4.15740 R13 4.93178 -0.00112 0.00089 -0.00387 -0.00288 4.92890 R14 4.89695 -0.00137 0.00374 0.00965 0.01353 4.91048 R15 4.89610 -0.00161 0.00335 -0.00201 0.00176 4.89786 R16 2.02820 -0.00075 0.00237 0.00551 0.00843 2.03662 R17 5.21579 -0.00228 0.00669 0.02093 0.02812 5.24391 R18 5.53182 -0.00077 0.01168 0.03397 0.04603 5.57785 R19 6.84704 0.00236 0.02037 0.05351 0.07404 6.92108 R20 5.24469 -0.00361 0.01036 -0.00041 0.01029 5.25498 R21 6.05452 0.00146 0.03362 0.09366 0.12706 6.18159 R22 6.71448 0.00127 0.03590 0.08819 0.12358 6.83806 R23 6.09364 0.00235 0.03059 0.06158 0.09207 6.18571 R24 2.03106 -0.00017 0.00065 -0.00018 0.00035 2.03141 R25 2.02413 0.00143 -0.00194 0.00438 0.00244 2.02657 R26 2.60632 0.00050 0.00059 0.00132 0.00194 2.60826 R27 2.03559 -0.00353 0.00323 -0.00202 0.00117 2.03676 R28 2.61838 -0.00258 0.00105 -0.00441 -0.00338 2.61500 R29 2.03322 -0.00041 0.00061 -0.00166 -0.00111 2.03211 R30 2.02706 0.00037 -0.00033 0.00058 0.00025 2.02730 A1 2.00678 0.00079 0.00013 0.00030 -0.00001 2.00677 A2 2.09549 -0.00056 0.00194 -0.00662 -0.00507 2.09042 A3 2.10504 -0.00126 -0.00314 -0.01042 -0.01375 2.09129 A4 2.00859 0.00051 0.00038 -0.00447 -0.00490 2.00368 A5 2.10076 -0.00098 -0.00103 -0.00930 -0.01097 2.08980 A6 2.09152 -0.00059 0.00032 -0.01217 -0.01256 2.07896 A7 2.12965 0.00175 -0.00257 -0.00545 -0.00833 2.12132 A8 2.04994 0.00029 0.00493 0.01283 0.01748 2.06742 A9 2.05823 -0.00206 -0.00009 0.00405 0.00350 2.06173 A10 1.99952 0.00071 -0.00027 0.00787 0.00745 2.00696 A11 2.09828 -0.00039 -0.00289 -0.00013 -0.00305 2.09523 A12 2.09167 -0.00002 -0.00033 0.00320 0.00273 2.09440 A13 2.06741 -0.00206 0.00506 -0.00281 0.00243 2.06985 A14 2.11730 0.00408 -0.00326 0.01050 0.00683 2.12414 A15 2.07105 -0.00233 -0.00041 -0.01080 -0.01114 2.05991 A16 2.09483 -0.00062 -0.00193 0.00105 -0.00095 2.09388 A17 2.08581 0.00046 -0.00023 0.00464 0.00429 2.09010 A18 2.00001 0.00052 -0.00044 0.00677 0.00620 2.00621 D1 -0.44080 -0.00205 -0.00782 -0.04735 -0.05479 -0.49559 D2 3.02661 -0.00162 -0.01518 -0.08807 -0.10346 2.92315 D3 3.12976 0.00052 -0.00490 -0.00245 -0.00743 3.12233 D4 0.31399 0.00095 -0.01225 -0.04318 -0.05610 0.25789 D5 -3.13530 -0.00083 0.00033 -0.00157 -0.00105 -3.13635 D6 -0.32100 -0.00084 0.00872 0.04089 0.04996 -0.27105 D7 0.45174 0.00177 0.00108 0.06594 0.06678 0.51851 D8 -3.01715 0.00175 0.00947 0.10840 0.11779 -2.89937 D9 0.24630 0.00065 -0.00773 -0.00872 -0.01657 0.22974 D10 3.13508 -0.00112 -0.00192 -0.02443 -0.02658 3.10849 D11 2.91199 0.00154 -0.01683 0.01947 0.00273 2.91472 D12 -0.48243 -0.00023 -0.01102 0.00376 -0.00729 -0.48971 D13 -3.13740 0.00068 0.00020 0.02224 0.02261 -3.11479 D14 0.50043 -0.00030 0.00651 -0.00778 -0.00122 0.49921 D15 -0.24914 -0.00105 0.00689 0.00763 0.01454 -0.23460 D16 -2.89449 -0.00203 0.01320 -0.02239 -0.00929 -2.90378 Item Value Threshold Converged? Maximum Force 0.003096 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.095358 0.001800 NO RMS Displacement 0.027570 0.001200 NO Predicted change in Energy=-6.493935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216080 -0.114521 -0.004753 2 6 0 0.200354 -0.057972 2.404424 3 1 0 0.636927 -0.370454 3.335021 4 1 0 -0.825569 0.126976 -0.081325 5 1 0 0.670354 -0.458111 -0.915807 6 1 0 -0.847804 0.163359 2.451158 7 6 0 0.742648 -0.497136 1.210796 8 1 0 1.729872 -0.929043 1.229670 9 1 0 0.480778 2.280903 -0.978862 10 6 0 0.915298 1.971002 -0.045734 11 1 0 1.943704 1.672174 -0.101934 12 6 0 0.395103 2.433291 1.146209 13 1 0 -0.564886 2.923141 1.134574 14 6 0 0.902722 2.026572 2.367601 15 1 0 0.460123 2.385296 3.279630 16 1 0 1.933510 1.740080 2.446999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.409892 0.000000 3 H 3.375901 1.074362 0.000000 4 H 1.072015 2.695491 3.749367 0.000000 5 H 1.074448 3.377121 4.251864 1.810103 0.000000 6 H 2.690830 1.072290 1.808479 2.532843 3.745328 7 C 1.378849 1.382641 2.130624 2.125652 2.128189 8 H 2.116321 2.116185 2.437018 3.060092 2.438735 9 H 2.599426 4.122572 5.065932 2.674232 2.746291 10 C 2.199999 3.260546 4.121822 2.536202 2.591836 11 H 2.487250 3.509203 4.206264 3.171267 2.611881 12 C 2.801448 2.797754 3.565160 2.883743 3.562005 13 H 3.336969 3.329436 4.139335 3.060213 4.142794 14 C 3.268611 2.200000 2.598515 3.548619 4.124126 15 H 4.134708 2.608261 2.761971 4.248415 5.072558 16 H 3.521392 2.497726 2.631362 4.075174 4.211421 6 7 8 9 10 6 H 0.000000 7 C 2.122331 0.000000 8 H 3.054471 1.077735 0.000000 9 H 4.244310 3.546925 4.091651 0.000000 10 C 3.551137 2.774956 3.271154 1.074977 0.000000 11 H 4.072753 2.805655 2.930055 1.810996 1.072415 12 C 2.898328 2.951671 3.618545 2.132250 1.380233 13 H 3.070804 3.662478 4.484895 2.443869 2.119113 14 C 2.557906 2.780813 3.273336 3.382534 2.414008 15 H 2.708143 3.559256 4.098713 4.259821 3.381844 16 H 3.197151 2.819838 2.940676 3.760245 2.702554 11 12 13 14 15 11 H 0.000000 12 C 2.129630 0.000000 13 H 3.063803 1.077807 0.000000 14 C 2.703302 1.383798 2.116144 0.000000 15 H 3.760921 2.134951 2.437455 1.075348 0.000000 16 H 2.549857 2.130562 3.060078 1.072803 1.811201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.088598 -1.193291 -0.256252 2 6 0 -1.057326 1.216397 -0.258100 3 1 0 -1.337923 2.140617 0.212364 4 1 0 -0.942076 -1.260096 -1.316103 5 1 0 -1.380514 -2.111026 0.220178 6 1 0 -0.932686 1.272723 -1.321631 7 6 0 -1.433643 0.014498 0.312444 8 1 0 -1.774161 0.021993 1.334943 9 1 0 1.330403 -2.144070 -0.217945 10 6 0 1.052165 -1.217278 0.250259 11 1 0 0.848648 -1.283743 1.301086 12 6 0 1.453536 -0.016975 -0.300392 13 1 0 1.854159 -0.016814 -1.300976 14 6 0 1.082707 1.196536 0.251670 15 1 0 1.390746 2.115323 -0.214502 16 1 0 0.890363 1.265770 1.304816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5723674 3.6524380 2.3291418 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 227.6664299713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614871934 A.U. after 12 cycles Convg = 0.6255D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004680527 0.007904510 -0.001628699 2 6 0.004601274 0.008303876 0.000433095 3 1 0.000266273 0.000699014 0.000275723 4 1 -0.000422922 0.001591692 0.000085523 5 1 -0.000150498 0.000382038 -0.000254824 6 1 -0.000227019 0.003146275 0.000378997 7 6 0.000402221 -0.000107210 0.001203692 8 1 -0.001143146 0.000682518 -0.000470361 9 1 0.000444893 0.000128890 0.000377771 10 6 -0.004420212 -0.009539564 -0.001390212 11 1 0.000323879 0.000843657 0.000154520 12 6 -0.000623201 -0.000660208 0.001235415 13 1 0.000946444 -0.001641230 -0.000629491 14 6 -0.005133614 -0.011857647 0.000828309 15 1 0.000396628 -0.000212949 -0.000637369 16 1 0.000058473 0.000336338 0.000037911 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857647 RMS 0.003172252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009537120 RMS 0.002121572 Search for a local minimum. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 4.21D-01 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00633 0.01986 0.02523 0.02594 0.02602 Eigenvalues --- 0.02764 0.02807 0.03106 0.03148 0.03316 Eigenvalues --- 0.03432 0.05753 0.05895 0.06655 0.12645 Eigenvalues --- 0.12996 0.13536 0.14991 0.15097 0.15658 Eigenvalues --- 0.15852 0.16000 0.16036 0.16888 0.17686 Eigenvalues --- 0.18408 0.23441 0.27884 0.30244 0.31834 Eigenvalues --- 0.31994 0.32883 0.34319 0.36308 0.36941 Eigenvalues --- 0.39079 0.46530 0.48566 0.53273 0.53905 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13694432D-04. Quartic linear search produced a step of -0.35682. Iteration 1 RMS(Cart)= 0.01949013 RMS(Int)= 0.00034656 Iteration 2 RMS(Cart)= 0.00034770 RMS(Int)= 0.00007624 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007624 Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000818 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02581 0.00076 -0.00032 0.00421 0.00389 2.02970 R2 2.03041 0.00020 -0.00066 0.00069 0.00007 2.03048 R3 2.60565 0.00131 -0.00133 0.00223 0.00090 2.60655 R4 4.91220 -0.00123 -0.00236 0.00041 -0.00199 4.91021 R5 4.15740 -0.00738 0.00000 0.00000 0.00000 4.15740 R6 5.29397 -0.00276 -0.01006 -0.00293 -0.01292 5.28105 R7 6.30596 -0.00011 -0.02460 -0.00745 -0.03194 6.27402 R8 2.03025 0.00057 0.00038 -0.00112 -0.00076 2.02949 R9 2.02633 0.00089 0.00059 0.00094 0.00153 2.02786 R10 2.61281 0.00049 0.00056 -0.00070 -0.00019 2.61263 R11 5.28699 -0.00182 -0.01057 0.00023 -0.01021 5.27678 R12 4.15740 -0.00954 0.00000 0.00000 0.00000 4.15740 R13 4.92890 -0.00226 0.00103 -0.01380 -0.01281 4.91609 R14 4.91048 -0.00077 -0.00483 0.00409 -0.00071 4.90978 R15 4.89786 -0.00032 -0.00063 0.00559 0.00489 4.90275 R16 2.03662 -0.00478 -0.00301 -0.00210 -0.00524 2.03138 R17 5.24391 -0.00128 -0.01003 0.02907 0.01887 5.26278 R18 5.57785 -0.00088 -0.01643 0.01242 -0.00410 5.57375 R19 6.92108 0.00065 -0.02642 -0.00325 -0.02981 6.89127 R20 5.25498 -0.00191 -0.00367 0.01342 0.00963 5.26461 R21 6.18159 0.00148 -0.04534 0.08312 0.03789 6.21947 R22 6.83806 0.00131 -0.04410 0.06180 0.01771 6.85577 R23 6.18571 0.00280 -0.03285 0.06252 0.02978 6.21549 R24 2.03141 0.00020 -0.00013 -0.00090 -0.00100 2.03041 R25 2.02657 0.00007 -0.00087 0.00341 0.00254 2.02911 R26 2.60826 0.00101 -0.00069 0.00051 -0.00018 2.60809 R27 2.03676 -0.00200 -0.00042 -0.00220 -0.00258 2.03418 R28 2.61500 0.00033 0.00121 -0.00377 -0.00253 2.61247 R29 2.03211 0.00048 0.00039 -0.00238 -0.00197 2.03015 R30 2.02730 -0.00003 -0.00009 0.00021 0.00012 2.02742 A1 2.00677 -0.00018 0.00000 0.00103 0.00113 2.00790 A2 2.09042 0.00019 0.00181 -0.00120 0.00070 2.09111 A3 2.09129 0.00057 0.00491 0.00054 0.00549 2.09678 A4 2.00368 -0.00044 0.00175 0.00259 0.00423 2.00792 A5 2.08980 -0.00010 0.00391 0.00196 0.00579 2.09559 A6 2.07896 0.00189 0.00448 0.00597 0.01035 2.08931 A7 2.12132 0.00448 0.00297 0.00767 0.01058 2.13190 A8 2.06742 -0.00225 -0.00624 -0.00125 -0.00730 2.06012 A9 2.06173 -0.00253 -0.00125 -0.00183 -0.00288 2.05885 A10 2.00696 0.00018 -0.00266 0.00145 -0.00122 2.00574 A11 2.09523 -0.00039 0.00109 -0.00134 -0.00028 2.09495 A12 2.09440 -0.00060 -0.00098 -0.00310 -0.00409 2.09032 A13 2.06985 -0.00138 -0.00087 -0.00211 -0.00303 2.06681 A14 2.12414 0.00160 -0.00244 0.00551 0.00312 2.12726 A15 2.05991 -0.00025 0.00398 -0.00421 -0.00021 2.05970 A16 2.09388 -0.00099 0.00034 -0.00150 -0.00116 2.09273 A17 2.09010 0.00003 -0.00153 0.00039 -0.00112 2.08898 A18 2.00621 0.00011 -0.00221 0.00241 0.00023 2.00644 D1 -0.49559 0.00049 0.01955 -0.01119 0.00824 -0.48735 D2 2.92315 0.00214 0.03692 -0.02989 0.00712 2.93027 D3 3.12233 -0.00083 0.00265 -0.01233 -0.00971 3.11262 D4 0.25789 0.00082 0.02002 -0.03104 -0.01084 0.24705 D5 -3.13635 0.00098 0.00038 0.01480 0.01526 -3.12109 D6 -0.27105 -0.00063 -0.01783 0.03353 0.01571 -0.25534 D7 0.51851 -0.00180 -0.02383 -0.00856 -0.03237 0.48615 D8 -2.89937 -0.00340 -0.04203 0.01017 -0.03192 -2.93129 D9 0.22974 0.00130 0.00591 -0.00024 0.00567 0.23541 D10 3.10849 0.00113 0.00949 -0.00446 0.00508 3.11357 D11 2.91472 -0.00068 -0.00097 -0.00729 -0.00829 2.90643 D12 -0.48971 -0.00085 0.00260 -0.01152 -0.00888 -0.49859 D13 -3.11479 -0.00150 -0.00807 0.00528 -0.00283 -3.11762 D14 0.49921 0.00049 0.00044 0.00153 0.00196 0.50117 D15 -0.23460 -0.00184 -0.00519 0.00137 -0.00383 -0.23843 D16 -2.90378 0.00015 0.00331 -0.00238 0.00096 -2.90282 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.085723 0.001800 NO RMS Displacement 0.019533 0.001200 NO Predicted change in Energy=-2.810918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222708 -0.117823 -0.008188 2 6 0 0.203100 -0.063020 2.408436 3 1 0 0.640081 -0.372675 3.339324 4 1 0 -0.814002 0.150465 -0.091169 5 1 0 0.677831 -0.461722 -0.918746 6 1 0 -0.833668 0.208722 2.461413 7 6 0 0.734744 -0.507149 1.211971 8 1 0 1.711314 -0.956064 1.230093 9 1 0 0.474990 2.279582 -0.977900 10 6 0 0.913710 1.970479 -0.047087 11 1 0 1.950375 1.696614 -0.104384 12 6 0 0.389113 2.421315 1.147204 13 1 0 -0.577774 2.894317 1.135971 14 6 0 0.902633 2.022394 2.367186 15 1 0 0.455571 2.375841 3.277871 16 1 0 1.938490 1.754284 2.445670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417325 0.000000 3 H 3.383044 1.073960 0.000000 4 H 1.074072 2.707046 3.762488 0.000000 5 H 1.074486 3.384445 4.259168 1.812518 0.000000 6 H 2.705825 1.073098 1.811266 2.553322 3.762924 7 C 1.379328 1.382542 2.133700 2.128202 2.131961 8 H 2.109961 2.112043 2.436543 3.057345 2.435152 9 H 2.598372 4.126618 5.069531 2.642145 2.749435 10 C 2.200001 3.266447 4.127108 2.509858 2.594424 11 H 2.507243 3.530375 4.225868 3.167417 2.634572 12 C 2.794609 2.792352 3.560162 2.852685 3.558569 13 H 3.320069 3.312820 4.124460 3.015029 4.130545 14 C 3.268827 2.200000 2.598142 3.534751 4.125375 15 H 4.131679 2.601481 2.755387 4.232558 5.070775 16 H 3.531304 2.513077 2.647345 4.072345 4.221284 6 7 8 9 10 6 H 0.000000 7 C 2.129200 0.000000 8 H 3.057746 1.074961 0.000000 9 H 4.222549 3.553713 4.107692 0.000000 10 C 3.528412 2.784941 3.291203 1.074446 0.000000 11 H 4.067928 2.840268 2.979040 1.810979 1.073759 12 C 2.849194 2.949501 3.627916 2.131556 1.380140 13 H 3.005778 3.646704 4.480426 2.440218 2.116040 14 C 2.512574 2.785910 3.289097 3.382104 2.414856 15 H 2.650500 3.557739 4.107539 4.256904 3.380762 16 H 3.173936 2.843429 2.979131 3.760133 2.703840 11 12 13 14 15 11 H 0.000000 12 C 2.128193 0.000000 13 H 3.060149 1.076442 0.000000 14 C 2.704174 1.382461 2.113704 0.000000 15 H 3.759712 2.132188 2.434000 1.074307 0.000000 16 H 2.550734 2.128735 3.057216 1.072866 1.810508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.079505 1.203387 -0.251994 2 6 0 1.065241 -1.213893 -0.256014 3 1 0 1.349631 -2.136425 0.214569 4 1 0 0.903175 1.274652 -1.309093 5 1 0 1.366996 2.122697 0.224175 6 1 0 0.887646 -1.278621 -1.312333 7 6 0 1.441183 -0.006519 0.302859 8 1 0 1.801715 -0.010349 1.315551 9 1 0 -1.346006 2.134792 -0.221770 10 6 0 -1.062323 1.212338 0.250497 11 1 0 -0.882673 1.281421 1.306864 12 6 0 -1.445606 0.007076 -0.301972 13 1 0 -1.830877 0.003684 -1.307100 14 6 0 -1.074506 -1.202483 0.255209 15 1 0 -1.372220 -2.122024 -0.213777 16 1 0 -0.898349 -1.269261 1.311405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642680 3.6579004 2.3267082 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 227.6634984717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615142462 A.U. after 14 cycles Convg = 0.3200D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001634575 0.011424800 -0.001081287 2 6 0.003347645 0.011751269 -0.001239098 3 1 0.000110370 -0.000075361 0.000095866 4 1 0.000818627 -0.000389914 0.000003718 5 1 -0.000166421 -0.000127946 0.000256029 6 1 0.000068947 -0.000223647 0.000091371 7 6 0.000150189 0.000081326 0.001532624 8 1 0.000719980 -0.000490078 0.000031484 9 1 0.000097579 0.000062684 0.000064718 10 6 -0.002253591 -0.009810594 -0.000893261 11 1 -0.000699418 -0.000052409 0.000094378 12 6 -0.000308099 -0.000030642 0.001131294 13 1 -0.000082993 -0.001079135 -0.000446386 14 6 -0.003463809 -0.010573689 0.000184665 15 1 0.000081996 -0.000039735 0.000095055 16 1 -0.000055576 -0.000426929 0.000078831 ------------------------------------------------------------------- Cartesian Forces: Max 0.011751269 RMS 0.003287585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007482012 RMS 0.001563530 Search for a local minimum. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 9.62D-01 RLast= 9.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00721 0.01564 0.02508 0.02599 0.02632 Eigenvalues --- 0.02755 0.02802 0.03087 0.03158 0.03296 Eigenvalues --- 0.03435 0.05731 0.05857 0.06776 0.12724 Eigenvalues --- 0.13318 0.13640 0.15064 0.15135 0.15654 Eigenvalues --- 0.15934 0.15999 0.16027 0.17243 0.17801 Eigenvalues --- 0.18422 0.23549 0.29000 0.30341 0.31931 Eigenvalues --- 0.32567 0.32899 0.34323 0.36553 0.37045 Eigenvalues --- 0.39146 0.46398 0.48211 0.53336 0.53990 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70546993D-05. Quartic linear search produced a step of -0.03282. Iteration 1 RMS(Cart)= 0.00444440 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02970 -0.00089 -0.00013 -0.00297 -0.00310 2.02660 R2 2.03048 0.00043 0.00000 -0.00052 -0.00052 2.02996 R3 2.60655 0.00178 -0.00003 0.00250 0.00247 2.60902 R4 4.91021 -0.00088 0.00007 -0.00181 -0.00174 4.90847 R5 4.15740 -0.00635 0.00000 0.00000 0.00000 4.15740 R6 5.28105 -0.00218 0.00042 -0.00862 -0.00818 5.27286 R7 6.27402 0.00010 0.00105 -0.02948 -0.02844 6.24558 R8 2.02949 0.00093 0.00002 0.00030 0.00033 2.02982 R9 2.02786 -0.00012 -0.00005 -0.00009 -0.00014 2.02772 R10 2.61263 -0.00016 0.00001 -0.00140 -0.00139 2.61124 R11 5.27678 -0.00175 0.00034 -0.00827 -0.00793 5.26885 R12 4.15740 -0.00748 0.00000 0.00000 0.00000 4.15740 R13 4.91609 -0.00118 0.00042 -0.00643 -0.00600 4.91008 R14 4.90978 -0.00143 0.00002 -0.00377 -0.00375 4.90602 R15 4.90275 -0.00124 -0.00016 0.00251 0.00235 4.90510 R16 2.03138 -0.00094 0.00017 0.00168 0.00185 2.03323 R17 5.26278 -0.00213 -0.00062 0.00190 0.00128 5.26406 R18 5.57375 -0.00080 0.00013 -0.00804 -0.00789 5.56586 R19 6.89127 0.00158 0.00098 -0.02581 -0.02485 6.86643 R20 5.26461 -0.00254 -0.00032 -0.00061 -0.00093 5.26367 R21 6.21947 0.00047 -0.00124 0.00200 0.00075 6.22022 R22 6.85577 0.00117 -0.00058 -0.00522 -0.00579 6.84997 R23 6.21549 0.00113 -0.00098 0.00051 -0.00047 6.21502 R24 2.03041 0.00041 0.00003 -0.00034 -0.00031 2.03010 R25 2.02911 -0.00067 -0.00008 -0.00208 -0.00216 2.02695 R26 2.60809 0.00128 0.00001 0.00183 0.00184 2.60992 R27 2.03418 -0.00161 0.00008 -0.00016 -0.00006 2.03412 R28 2.61247 0.00059 0.00008 -0.00047 -0.00040 2.61208 R29 2.03015 0.00068 0.00006 -0.00022 -0.00017 2.02998 R30 2.02742 0.00006 0.00000 0.00017 0.00016 2.02759 A1 2.00790 0.00008 -0.00004 -0.00020 -0.00024 2.00766 A2 2.09111 0.00013 -0.00002 0.00006 0.00004 2.09115 A3 2.09678 -0.00072 -0.00018 -0.00163 -0.00182 2.09497 A4 2.00792 0.00008 -0.00014 0.00005 -0.00008 2.00784 A5 2.09559 -0.00076 -0.00019 -0.00089 -0.00107 2.09452 A6 2.08931 0.00017 -0.00034 0.00201 0.00168 2.09100 A7 2.13190 0.00122 -0.00035 -0.00073 -0.00108 2.13083 A8 2.06012 -0.00043 0.00024 -0.00001 0.00022 2.06035 A9 2.05885 -0.00094 0.00009 0.00075 0.00084 2.05969 A10 2.00574 0.00008 0.00004 0.00066 0.00070 2.00645 A11 2.09495 -0.00038 0.00001 -0.00046 -0.00045 2.09450 A12 2.09032 0.00007 0.00013 -0.00022 -0.00009 2.09023 A13 2.06681 -0.00135 0.00010 -0.00382 -0.00372 2.06309 A14 2.12726 0.00158 -0.00010 0.00143 0.00132 2.12858 A15 2.05970 -0.00037 0.00001 0.00092 0.00092 2.06061 A16 2.09273 -0.00040 0.00004 0.00129 0.00131 2.09404 A17 2.08898 0.00027 0.00004 0.00239 0.00241 2.09139 A18 2.00644 -0.00007 -0.00001 0.00057 0.00054 2.00698 D1 -0.48735 -0.00055 -0.00027 -0.00183 -0.00210 -0.48945 D2 2.93027 0.00020 -0.00023 -0.00197 -0.00221 2.92806 D3 3.11262 0.00069 0.00032 0.00259 0.00291 3.11553 D4 0.24705 0.00144 0.00036 0.00245 0.00280 0.24986 D5 -3.12109 -0.00068 -0.00050 0.00254 0.00203 -3.11906 D6 -0.25534 -0.00135 -0.00052 0.00257 0.00205 -0.25329 D7 0.48615 0.00054 0.00106 -0.00031 0.00075 0.48690 D8 -2.93129 -0.00013 0.00105 -0.00028 0.00077 -2.93052 D9 0.23541 0.00108 -0.00019 0.00914 0.00894 0.24435 D10 3.11357 0.00037 -0.00017 0.00277 0.00261 3.11618 D11 2.90643 0.00055 0.00027 0.00925 0.00952 2.91594 D12 -0.49859 -0.00016 0.00029 0.00288 0.00318 -0.49541 D13 -3.11762 -0.00040 0.00009 -0.00057 -0.00047 -3.11809 D14 0.50117 0.00006 -0.00006 -0.01070 -0.01077 0.49040 D15 -0.23843 -0.00125 0.00013 -0.00761 -0.00747 -0.24590 D16 -2.90282 -0.00079 -0.00003 -0.01773 -0.01777 -2.92059 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.026556 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-2.855103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220998 -0.115157 -0.008322 2 6 0 0.201988 -0.060867 2.408098 3 1 0 0.640302 -0.369620 3.338861 4 1 0 -0.814423 0.151570 -0.091196 5 1 0 0.675154 -0.462150 -0.917862 6 1 0 -0.834528 0.211286 2.462363 7 6 0 0.733672 -0.505548 1.212707 8 1 0 1.710786 -0.955632 1.230614 9 1 0 0.476838 2.280746 -0.978341 10 6 0 0.916692 1.971565 -0.048278 11 1 0 1.953150 1.701398 -0.105431 12 6 0 0.389745 2.418900 1.147417 13 1 0 -0.582685 2.880264 1.133916 14 6 0 0.904992 2.023393 2.367545 15 1 0 0.456675 2.373990 3.278612 16 1 0 1.939859 1.751422 2.446965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417105 0.000000 3 H 3.382928 1.074135 0.000000 4 H 1.072431 2.706418 3.762068 0.000000 5 H 1.074208 3.383330 4.257871 1.810764 0.000000 6 H 2.706471 1.073023 1.811305 2.554337 3.762788 7 C 1.380635 1.381806 2.132539 2.128043 2.131814 8 H 2.112068 2.112711 2.435991 3.057738 2.435571 9 H 2.597449 4.126338 5.068471 2.643440 2.750721 10 C 2.199999 3.267318 4.126772 2.512168 2.595667 11 H 2.511902 3.534116 4.227982 3.172007 2.640882 12 C 2.790278 2.788156 3.555426 2.850433 3.556302 13 H 3.305021 3.299925 4.113299 3.000063 4.118699 14 C 3.268943 2.200000 2.596156 3.536315 4.126094 15 H 4.129810 2.598304 2.750408 4.232073 5.069695 16 H 3.530870 2.511194 2.642564 4.072820 4.221545 6 7 8 9 10 6 H 0.000000 7 C 2.129494 0.000000 8 H 3.059008 1.075941 0.000000 9 H 4.223836 3.553884 4.108072 0.000000 10 C 3.531101 2.785619 3.291601 1.074282 0.000000 11 H 4.072487 2.845211 2.983885 1.810279 1.072614 12 C 2.846311 2.945326 3.624850 2.132022 1.381111 13 H 2.991929 3.633556 4.470287 2.437958 2.114580 14 C 2.513693 2.785416 3.288846 3.382972 2.416408 15 H 2.647783 3.554775 4.105298 4.258022 3.382567 16 H 3.173245 2.841161 2.976597 3.762093 2.705841 11 12 13 14 15 11 H 0.000000 12 C 2.128067 0.000000 13 H 3.058785 1.076411 0.000000 14 C 2.705167 1.382251 2.114061 0.000000 15 H 3.760793 2.132719 2.436453 1.074220 0.000000 16 H 2.552921 2.130072 3.059676 1.072952 1.810818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.075062 1.206211 -0.252021 2 6 0 1.067418 -1.210879 -0.255736 3 1 0 1.352295 -2.132629 0.216481 4 1 0 0.901878 1.277099 -1.308000 5 1 0 1.362544 2.125223 0.224103 6 1 0 0.891466 -1.277213 -1.312155 7 6 0 1.439849 -0.003688 0.304061 8 1 0 1.799691 -0.006492 1.318041 9 1 0 -1.351699 2.131788 -0.222334 10 6 0 -1.066548 1.210757 0.251450 11 1 0 -0.892623 1.279940 1.307606 12 6 0 -1.442046 0.003243 -0.303868 13 1 0 -1.813463 0.001457 -1.314168 14 6 0 -1.072415 -1.205641 0.255232 15 1 0 -1.363987 -2.126210 -0.215392 16 1 0 -0.894023 -1.272979 1.311105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602197 3.6629911 2.3288276 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 227.6911420978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615177341 A.U. after 11 cycles Convg = 0.2964D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003606847 0.010903465 -0.000326370 2 6 0.003678513 0.011010211 -0.000708750 3 1 -0.000041514 -0.000068916 0.000073932 4 1 -0.000346723 0.000079356 -0.000020307 5 1 -0.000063575 -0.000097759 -0.000012041 6 1 0.000066491 -0.000116765 -0.000015893 7 6 0.000212311 -0.000064028 0.000670812 8 1 0.000026157 -0.000152880 0.000008741 9 1 0.000028221 0.000058863 -0.000013917 10 6 -0.003610947 -0.010154680 0.000025360 11 1 0.000156094 -0.000291458 0.000025928 12 6 0.000078211 -0.000051344 0.000753963 13 1 0.000149741 -0.000492397 -0.000105672 14 6 -0.003938662 -0.010653636 -0.000316437 15 1 0.000044195 0.000053830 0.000060076 16 1 -0.000045358 0.000038139 -0.000099424 ------------------------------------------------------------------- Cartesian Forces: Max 0.011010211 RMS 0.003273040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007461545 RMS 0.001597979 Search for a local minimum. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Trust test= 1.22D+00 RLast= 4.99D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00726 0.01038 0.02487 0.02588 0.02637 Eigenvalues --- 0.02756 0.02839 0.03083 0.03134 0.03310 Eigenvalues --- 0.03465 0.05666 0.05984 0.06865 0.12767 Eigenvalues --- 0.13293 0.13557 0.15086 0.15182 0.15659 Eigenvalues --- 0.15956 0.15994 0.16103 0.17181 0.17783 Eigenvalues --- 0.18967 0.23643 0.30352 0.30949 0.31949 Eigenvalues --- 0.32854 0.33908 0.34283 0.36325 0.37058 Eigenvalues --- 0.39086 0.45300 0.47726 0.53440 0.54861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31009693D-05. Quartic linear search produced a step of 0.28069. Iteration 1 RMS(Cart)= 0.00350170 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02660 0.00036 -0.00087 0.00253 0.00166 2.02826 R2 2.02996 0.00067 -0.00015 0.00002 -0.00013 2.02983 R3 2.60902 0.00093 0.00069 0.00101 0.00171 2.61073 R4 4.90847 -0.00097 -0.00049 0.00041 -0.00007 4.90839 R5 4.15740 -0.00695 0.00000 0.00000 0.00000 4.15740 R6 5.27286 -0.00236 -0.00230 -0.00436 -0.00664 5.26622 R7 6.24558 0.00057 -0.00798 -0.01228 -0.02027 6.22532 R8 2.02982 0.00065 0.00009 0.00001 0.00011 2.02993 R9 2.02772 -0.00009 -0.00004 -0.00026 -0.00030 2.02742 R10 2.61124 -0.00006 -0.00039 -0.00130 -0.00169 2.60955 R11 5.26885 -0.00170 -0.00223 -0.00113 -0.00335 5.26551 R12 4.15740 -0.00746 0.00000 0.00000 0.00000 4.15740 R13 4.91008 -0.00111 -0.00168 -0.00017 -0.00185 4.90823 R14 4.90602 -0.00107 -0.00105 0.00283 0.00177 4.90780 R15 4.90510 -0.00120 0.00066 0.00252 0.00318 4.90828 R16 2.03323 -0.00182 0.00052 -0.00023 0.00029 2.03352 R17 5.26406 -0.00230 0.00036 0.00210 0.00246 5.26652 R18 5.56586 -0.00061 -0.00221 -0.00024 -0.00244 5.56342 R19 6.86643 0.00175 -0.00697 -0.00679 -0.01377 6.85265 R20 5.26367 -0.00256 -0.00026 0.00086 0.00060 5.26428 R21 6.22022 0.00059 0.00021 0.00526 0.00548 6.22570 R22 6.84997 0.00122 -0.00163 0.00425 0.00262 6.85259 R23 6.21502 0.00114 -0.00013 0.00630 0.00616 6.22118 R24 2.03010 0.00055 -0.00009 -0.00004 -0.00013 2.02997 R25 2.02695 0.00022 -0.00061 0.00140 0.00079 2.02774 R26 2.60992 0.00055 0.00052 0.00034 0.00086 2.61078 R27 2.03412 -0.00196 -0.00002 -0.00077 -0.00078 2.03335 R28 2.61208 -0.00016 -0.00011 -0.00226 -0.00237 2.60970 R29 2.02998 0.00066 -0.00005 -0.00005 -0.00010 2.02988 R30 2.02759 -0.00006 0.00005 -0.00020 -0.00016 2.02743 A1 2.00766 0.00007 -0.00007 -0.00024 -0.00031 2.00735 A2 2.09115 0.00005 0.00001 -0.00071 -0.00071 2.09044 A3 2.09497 -0.00053 -0.00051 -0.00007 -0.00058 2.09439 A4 2.00784 0.00005 -0.00002 -0.00018 -0.00021 2.00763 A5 2.09452 -0.00042 -0.00030 0.00047 0.00017 2.09469 A6 2.09100 -0.00002 0.00047 -0.00033 0.00015 2.09114 A7 2.13083 0.00151 -0.00030 -0.00126 -0.00157 2.12926 A8 2.06035 -0.00064 0.00006 0.00135 0.00141 2.06176 A9 2.05969 -0.00103 0.00024 0.00033 0.00057 2.06027 A10 2.00645 0.00007 0.00020 0.00075 0.00094 2.00739 A11 2.09450 -0.00043 -0.00013 0.00033 0.00021 2.09471 A12 2.09023 0.00012 -0.00002 0.00043 0.00040 2.09063 A13 2.06309 -0.00120 -0.00105 -0.00056 -0.00161 2.06148 A14 2.12858 0.00158 0.00037 -0.00006 0.00031 2.12889 A15 2.06061 -0.00053 0.00026 0.00002 0.00028 2.06089 A16 2.09404 -0.00038 0.00037 0.00042 0.00079 2.09482 A17 2.09139 -0.00010 0.00068 -0.00160 -0.00093 2.09046 A18 2.00698 0.00011 0.00015 0.00018 0.00033 2.00730 D1 -0.48945 -0.00045 -0.00059 0.00000 -0.00058 -0.49004 D2 2.92806 0.00041 -0.00062 -0.00181 -0.00243 2.92563 D3 3.11553 0.00054 0.00082 0.00255 0.00337 3.11889 D4 0.24986 0.00139 0.00079 0.00074 0.00152 0.25138 D5 -3.11906 -0.00044 0.00057 -0.00038 0.00019 -3.11886 D6 -0.25329 -0.00123 0.00058 0.00159 0.00216 -0.25113 D7 0.48690 0.00048 0.00021 -0.00024 -0.00003 0.48687 D8 -2.93052 -0.00031 0.00022 0.00172 0.00194 -2.92858 D9 0.24435 0.00113 0.00251 0.00428 0.00678 0.25113 D10 3.11618 0.00037 0.00073 0.00173 0.00247 3.11865 D11 2.91594 0.00058 0.00267 0.00811 0.01078 2.92672 D12 -0.49541 -0.00018 0.00089 0.00557 0.00646 -0.48895 D13 -3.11809 -0.00044 -0.00013 -0.00148 -0.00161 -3.11970 D14 0.49040 0.00045 -0.00302 0.00090 -0.00212 0.48828 D15 -0.24590 -0.00129 -0.00210 -0.00411 -0.00620 -0.25210 D16 -2.92059 -0.00040 -0.00499 -0.00173 -0.00672 -2.92730 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.017739 0.001800 NO RMS Displacement 0.003498 0.001200 NO Predicted change in Energy=-8.044580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220103 -0.112742 -0.007811 2 6 0 0.203263 -0.060626 2.407633 3 1 0 0.641165 -0.369883 3.338488 4 1 0 -0.816139 0.154980 -0.088577 5 1 0 0.671206 -0.462044 -0.917907 6 1 0 -0.832728 0.212857 2.462058 7 6 0 0.734069 -0.505474 1.212946 8 1 0 1.709937 -0.958632 1.230467 9 1 0 0.480493 2.282276 -0.978698 10 6 0 0.919282 1.972804 -0.048309 11 1 0 1.955855 1.701048 -0.103691 12 6 0 0.389364 2.417580 1.147551 13 1 0 -0.586376 2.870877 1.132362 14 6 0 0.904482 2.024234 2.367010 15 1 0 0.455276 2.373482 3.278095 16 1 0 1.939962 1.754822 2.446050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416065 0.000000 3 H 3.382474 1.074192 0.000000 4 H 1.073311 2.704946 3.760850 0.000000 5 H 1.074141 3.382207 4.257498 1.811271 0.000000 6 H 2.704574 1.072862 1.811098 2.551345 3.760515 7 C 1.381538 1.380913 2.131887 2.129157 2.132223 8 H 2.113875 2.112392 2.435703 3.059587 2.437432 9 H 2.597410 4.127140 5.069305 2.645555 2.751610 10 C 2.199999 3.267900 4.127459 2.513523 2.597350 11 H 2.512342 3.532963 4.226791 3.174037 2.644284 12 C 2.786762 2.786386 3.554371 2.846157 3.554966 13 H 3.294297 3.292956 4.108086 2.986567 4.110168 14 C 3.267234 2.200000 2.597094 3.533349 4.126339 15 H 4.127202 2.597325 2.750318 4.227615 5.068852 16 H 3.530885 2.512658 2.645314 4.071845 4.223795 6 7 8 9 10 6 H 0.000000 7 C 2.128645 0.000000 8 H 3.058488 1.076094 0.000000 9 H 4.224434 3.555159 4.110405 0.000000 10 C 3.531132 2.786921 3.294498 1.074213 0.000000 11 H 4.071115 2.845178 2.985691 1.811120 1.073034 12 C 2.842928 2.944035 3.626237 2.132497 1.381564 13 H 2.982256 3.626267 4.466298 2.437465 2.113652 14 C 2.511576 2.785736 3.292108 3.382324 2.415912 15 H 2.644460 3.554005 4.107303 4.257845 3.382426 16 H 3.172651 2.843178 2.982177 3.759941 2.703910 11 12 13 14 15 11 H 0.000000 12 C 2.129065 0.000000 13 H 3.059292 1.076000 0.000000 14 C 2.704478 1.380996 2.112775 0.000000 15 H 3.760370 2.132020 2.436516 1.074168 0.000000 16 H 2.550358 2.128310 3.058388 1.072869 1.810892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.069373 1.209039 0.253122 2 6 0 -1.071412 -1.207025 0.254230 3 1 0 -1.359616 -2.127891 -0.217820 4 1 0 -0.895455 1.277125 1.310058 5 1 0 -1.356314 2.129605 -0.220168 6 1 0 -0.894667 -1.274220 1.310298 7 6 0 -1.440047 0.000705 -0.304712 8 1 0 -1.802713 -0.000394 -1.317851 9 1 0 1.359900 2.127765 0.219761 10 6 0 1.071571 1.207374 -0.253188 11 1 0 0.896620 1.275492 -1.309670 12 6 0 1.440190 -0.001521 0.304854 13 1 0 1.802956 -0.002757 1.317858 14 6 0 1.069038 -1.208536 -0.254171 15 1 0 1.356077 -2.130077 0.217216 16 1 0 0.893406 -1.274864 -1.310487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616665 3.6645055 2.3303703 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 227.7291757144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615184458 A.U. after 14 cycles Convg = 0.9628D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003452741 0.010826164 -0.000068524 2 6 0.003543899 0.010762763 -0.000083884 3 1 -0.000039733 -0.000005690 0.000067240 4 1 0.000302117 -0.000055936 0.000034448 5 1 -0.000018145 -0.000020296 -0.000104943 6 1 -0.000039510 -0.000091891 -0.000002329 7 6 0.000057079 -0.000072250 -0.000157431 8 1 -0.000074814 -0.000002078 -0.000124227 9 1 0.000032947 0.000022045 -0.000041382 10 6 -0.003697060 -0.010873895 0.000338982 11 1 -0.000087587 0.000079596 0.000022698 12 6 0.000019651 -0.000022393 -0.000196686 13 1 0.000020214 0.000024181 -0.000066691 14 6 -0.003479687 -0.010549887 0.000286640 15 1 -0.000014434 -0.000010360 0.000078408 16 1 0.000022323 -0.000010072 0.000017683 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873895 RMS 0.003270125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007276251 RMS 0.001597214 Search for a local minimum. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Trust test= 8.85D-01 RLast= 3.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00719 0.00972 0.02462 0.02563 0.02638 Eigenvalues --- 0.02765 0.02835 0.03076 0.03160 0.03363 Eigenvalues --- 0.03513 0.05691 0.05949 0.06919 0.12678 Eigenvalues --- 0.13279 0.13621 0.15115 0.15152 0.15671 Eigenvalues --- 0.15950 0.16073 0.16097 0.17125 0.17940 Eigenvalues --- 0.18794 0.23834 0.30430 0.31461 0.32075 Eigenvalues --- 0.32877 0.34159 0.34508 0.36333 0.37106 Eigenvalues --- 0.39051 0.47141 0.48951 0.53402 0.54909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35861282D-06. Quartic linear search produced a step of -0.11445. Iteration 1 RMS(Cart)= 0.00076322 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 -0.00031 -0.00019 -0.00080 -0.00099 2.02727 R2 2.02983 0.00077 0.00001 0.00016 0.00018 2.03001 R3 2.61073 0.00044 -0.00020 0.00006 -0.00014 2.61059 R4 4.90839 -0.00105 0.00001 0.00071 0.00072 4.90911 R5 4.15740 -0.00716 0.00000 0.00000 0.00000 4.15740 R6 5.26622 -0.00240 0.00076 -0.00093 -0.00017 5.26604 R7 6.22532 0.00086 0.00232 -0.00244 -0.00012 6.22520 R8 2.02993 0.00063 -0.00001 0.00012 0.00010 2.03003 R9 2.02742 0.00001 0.00003 0.00002 0.00005 2.02747 R10 2.60955 0.00052 0.00019 0.00022 0.00042 2.60996 R11 5.26551 -0.00154 0.00038 -0.00009 0.00030 5.26580 R12 4.15740 -0.00728 0.00000 0.00000 0.00000 4.15740 R13 4.90823 -0.00112 0.00021 -0.00021 0.00000 4.90824 R14 4.90780 -0.00106 -0.00020 0.00082 0.00062 4.90842 R15 4.90828 -0.00125 -0.00036 0.00097 0.00060 4.90888 R16 2.03352 -0.00190 -0.00003 -0.00019 -0.00022 2.03330 R17 5.26652 -0.00237 -0.00028 0.00035 0.00007 5.26658 R18 5.56342 -0.00067 0.00028 0.00031 0.00059 5.56401 R19 6.85265 0.00175 0.00158 -0.00046 0.00112 6.85377 R20 5.26428 -0.00237 -0.00007 0.00093 0.00086 5.26513 R21 6.22570 0.00060 -0.00063 0.00090 0.00027 6.22597 R22 6.85259 0.00114 -0.00030 0.00169 0.00139 6.85398 R23 6.22118 0.00108 -0.00071 0.00314 0.00244 6.22362 R24 2.02997 0.00060 0.00001 0.00004 0.00006 2.03003 R25 2.02774 -0.00011 -0.00009 -0.00017 -0.00026 2.02748 R26 2.61078 0.00026 -0.00010 -0.00012 -0.00022 2.61056 R27 2.03335 -0.00179 0.00009 -0.00015 -0.00006 2.03329 R28 2.60970 0.00068 0.00027 0.00005 0.00032 2.61002 R29 2.02988 0.00069 0.00001 0.00017 0.00018 2.03006 R30 2.02743 0.00003 0.00002 0.00005 0.00007 2.02750 A1 2.00735 0.00005 0.00004 -0.00019 -0.00015 2.00720 A2 2.09044 0.00003 0.00008 -0.00028 -0.00020 2.09025 A3 2.09439 -0.00045 0.00007 0.00051 0.00058 2.09496 A4 2.00763 0.00003 0.00002 -0.00049 -0.00046 2.00717 A5 2.09469 -0.00037 -0.00002 0.00039 0.00037 2.09506 A6 2.09114 -0.00002 -0.00002 -0.00063 -0.00065 2.09049 A7 2.12926 0.00173 0.00018 -0.00042 -0.00024 2.12902 A8 2.06176 -0.00091 -0.00016 -0.00027 -0.00043 2.06133 A9 2.06027 -0.00098 -0.00007 0.00083 0.00076 2.06103 A10 2.00739 0.00006 -0.00011 -0.00010 -0.00021 2.00718 A11 2.09471 -0.00040 -0.00002 0.00022 0.00019 2.09490 A12 2.09063 -0.00001 -0.00005 -0.00049 -0.00054 2.09010 A13 2.06148 -0.00124 0.00018 -0.00047 -0.00029 2.06120 A14 2.12889 0.00158 -0.00004 0.00000 -0.00003 2.12885 A15 2.06089 -0.00048 -0.00003 0.00045 0.00042 2.06130 A16 2.09482 -0.00044 -0.00009 0.00047 0.00038 2.09520 A17 2.09046 0.00007 0.00011 -0.00005 0.00006 2.09051 A18 2.00730 0.00004 -0.00004 -0.00005 -0.00009 2.00721 D1 -0.49004 -0.00042 0.00007 0.00098 0.00105 -0.48899 D2 2.92563 0.00044 0.00028 0.00024 0.00052 2.92615 D3 3.11889 0.00048 -0.00039 0.00092 0.00053 3.11942 D4 0.25138 0.00134 -0.00017 0.00018 0.00000 0.25138 D5 -3.11886 -0.00036 -0.00002 -0.00030 -0.00032 -3.11918 D6 -0.25113 -0.00121 -0.00025 0.00028 0.00003 -0.25110 D7 0.48687 0.00051 0.00000 0.00161 0.00162 0.48848 D8 -2.92858 -0.00033 -0.00022 0.00219 0.00196 -2.92662 D9 0.25113 0.00114 -0.00078 0.00100 0.00023 0.25136 D10 3.11865 0.00043 -0.00028 0.00098 0.00070 3.11935 D11 2.92672 0.00030 -0.00123 0.00005 -0.00118 2.92554 D12 -0.48895 -0.00041 -0.00074 0.00003 -0.00071 -0.48965 D13 -3.11970 -0.00037 0.00018 -0.00003 0.00015 -3.11955 D14 0.48828 0.00042 0.00024 -0.00090 -0.00066 0.48762 D15 -0.25210 -0.00120 0.00071 -0.00019 0.00052 -0.25158 D16 -2.92730 -0.00041 0.00077 -0.00106 -0.00029 -2.92760 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-7.804086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220022 -0.112836 -0.007568 2 6 0 0.203703 -0.060506 2.407843 3 1 0 0.641282 -0.369754 3.338916 4 1 0 -0.815498 0.155815 -0.087515 5 1 0 0.670070 -0.462292 -0.918238 6 1 0 -0.832693 0.211585 2.462100 7 6 0 0.734324 -0.505660 1.212934 8 1 0 1.709839 -0.959336 1.229586 9 1 0 0.481177 2.282283 -0.979018 10 6 0 0.919313 1.972668 -0.048333 11 1 0 1.956006 1.701780 -0.103071 12 6 0 0.389193 2.417651 1.147226 13 1 0 -0.586386 2.871199 1.131388 14 6 0 0.904235 2.024581 2.366998 15 1 0 0.455014 2.373701 3.278235 16 1 0 1.939615 1.754679 2.446183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416033 0.000000 3 H 3.382665 1.074247 0.000000 4 H 1.072785 2.704141 3.760167 0.000000 5 H 1.074235 3.382565 4.258256 1.810820 0.000000 6 H 2.704204 1.072890 1.810901 2.550283 3.760199 7 C 1.381464 1.381133 2.132352 2.128537 2.132581 8 H 2.113449 2.112968 2.436943 3.058700 2.437482 9 H 2.597790 4.127527 5.069861 2.645375 2.751739 10 C 2.200000 3.267828 4.127675 2.512381 2.597670 11 H 2.513085 3.532833 4.226941 3.173561 2.646005 12 C 2.786671 2.786543 3.554810 2.844603 3.555152 13 H 3.294235 3.293702 4.109029 2.985218 4.109965 14 C 3.267302 2.200000 2.597423 3.531912 4.127002 15 H 4.127298 2.597327 2.750441 4.226286 5.069467 16 H 3.530652 2.511923 2.644968 4.070213 4.224456 6 7 8 9 10 6 H 0.000000 7 C 2.128474 0.000000 8 H 3.058532 1.075978 0.000000 9 H 4.225558 3.555470 4.110430 0.000000 10 C 3.531744 2.786957 3.294640 1.074243 0.000000 11 H 4.071564 2.845553 2.986321 1.810909 1.072898 12 C 2.844051 2.944347 3.626972 2.132534 1.381448 13 H 2.984125 3.626858 4.467134 2.437279 2.113346 14 C 2.512551 2.786189 3.293397 3.382486 2.415936 15 H 2.645565 3.554462 4.108611 4.258315 3.382670 16 H 3.172867 2.843019 2.983083 3.759974 2.703913 11 12 13 14 15 11 H 0.000000 12 C 2.128525 0.000000 13 H 3.058625 1.075970 0.000000 14 C 2.704009 1.381165 2.113160 0.000000 15 H 3.760011 2.132478 2.437410 1.074261 0.000000 16 H 2.549855 2.128527 3.058755 1.072907 1.810950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.068978 1.209237 -0.253341 2 6 0 1.071724 -1.206794 -0.253968 3 1 0 1.360384 -2.127768 0.217719 4 1 0 0.893926 1.276426 -1.309613 5 1 0 1.355845 2.130486 0.218877 6 1 0 0.896293 -1.273857 -1.310292 7 6 0 1.440262 0.001308 0.304779 8 1 0 1.803584 0.001227 1.317559 9 1 0 -1.360843 2.127553 -0.218921 10 6 0 -1.071877 1.206979 0.253351 11 1 0 -0.897681 1.274496 1.309858 12 6 0 -1.440275 -0.001767 -0.304876 13 1 0 -1.803446 -0.002496 -1.317702 14 6 0 -1.068829 -1.208955 0.253997 15 1 0 -1.355426 -2.130758 -0.217362 16 1 0 -0.892537 -1.275354 1.310236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617522 3.6641157 2.3301680 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 227.7248059778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185180 A.U. after 13 cycles Convg = 0.3107D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003720950 0.010749635 -0.000112977 2 6 0.003527480 0.010666898 -0.000176176 3 1 0.000000784 -0.000001017 0.000004981 4 1 -0.000092510 0.000011239 -0.000012601 5 1 0.000002762 -0.000005892 -0.000009856 6 1 -0.000010154 0.000002720 0.000002176 7 6 0.000013856 -0.000033726 -0.000118307 8 1 0.000011838 -0.000005591 -0.000030324 9 1 -0.000001823 -0.000009081 -0.000011076 10 6 -0.003619896 -0.010737923 0.000300336 11 1 0.000002214 -0.000037146 -0.000015521 12 6 0.000012276 0.000003160 -0.000075973 13 1 -0.000010352 0.000013766 0.000006224 14 6 -0.003566677 -0.010672287 0.000260871 15 1 0.000002431 0.000002387 -0.000010372 16 1 0.000006822 0.000052859 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749635 RMS 0.003262445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007310351 RMS 0.001592544 Search for a local minimum. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Trust test= 9.26D-01 RLast= 5.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00721 0.01018 0.02284 0.02505 0.02633 Eigenvalues --- 0.02764 0.02839 0.03091 0.03207 0.03440 Eigenvalues --- 0.03886 0.05689 0.05980 0.07113 0.12481 Eigenvalues --- 0.13201 0.13596 0.14672 0.15138 0.15781 Eigenvalues --- 0.15958 0.16090 0.16357 0.16815 0.17722 Eigenvalues --- 0.18941 0.24677 0.30449 0.31678 0.32755 Eigenvalues --- 0.32882 0.34323 0.36108 0.36342 0.37377 Eigenvalues --- 0.39100 0.45493 0.47523 0.53463 0.54848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41809799D-07. Quartic linear search produced a step of -0.07889. Iteration 1 RMS(Cart)= 0.00043505 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00009 0.00008 0.00006 0.00014 2.02741 R2 2.03001 0.00070 -0.00001 0.00006 0.00004 2.03005 R3 2.61059 0.00048 0.00001 -0.00020 -0.00018 2.61040 R4 4.90911 -0.00106 -0.00006 -0.00021 -0.00027 4.90884 R5 4.15740 -0.00710 0.00000 0.00000 0.00000 4.15740 R6 5.26604 -0.00239 0.00001 0.00012 0.00013 5.26618 R7 6.22520 0.00086 0.00001 0.00019 0.00020 6.22540 R8 2.03003 0.00059 -0.00001 0.00004 0.00003 2.03006 R9 2.02747 0.00001 0.00000 0.00004 0.00004 2.02751 R10 2.60996 0.00037 -0.00003 0.00024 0.00020 2.61017 R11 5.26580 -0.00156 -0.00002 0.00013 0.00011 5.26591 R12 4.15740 -0.00731 0.00000 0.00000 0.00000 4.15740 R13 4.90824 -0.00112 0.00000 0.00022 0.00022 4.90846 R14 4.90842 -0.00107 -0.00005 0.00001 -0.00004 4.90838 R15 4.90888 -0.00126 -0.00005 -0.00004 -0.00009 4.90880 R16 2.03330 -0.00182 0.00002 -0.00001 0.00001 2.03331 R17 5.26658 -0.00238 -0.00001 -0.00048 -0.00048 5.26610 R18 5.56401 -0.00067 -0.00005 0.00023 0.00019 5.56420 R19 6.85377 0.00174 -0.00009 0.00063 0.00055 6.85431 R20 5.26513 -0.00239 -0.00007 0.00050 0.00043 5.26557 R21 6.22597 0.00060 -0.00002 -0.00094 -0.00097 6.22500 R22 6.85398 0.00116 -0.00011 0.00005 -0.00006 6.85393 R23 6.22362 0.00107 -0.00019 0.00070 0.00051 6.22413 R24 2.03003 0.00059 0.00000 0.00004 0.00004 2.03006 R25 2.02748 0.00001 0.00002 -0.00007 -0.00005 2.02743 R26 2.61056 0.00036 0.00002 -0.00015 -0.00013 2.61043 R27 2.03329 -0.00176 0.00000 0.00002 0.00003 2.03332 R28 2.61002 0.00053 -0.00003 0.00019 0.00016 2.61018 R29 2.03006 0.00060 -0.00001 0.00002 0.00001 2.03006 R30 2.02750 -0.00001 -0.00001 0.00000 0.00000 2.02750 A1 2.00720 0.00008 0.00001 -0.00011 -0.00010 2.00710 A2 2.09025 0.00008 0.00002 -0.00005 -0.00003 2.09022 A3 2.09496 -0.00055 -0.00005 0.00008 0.00004 2.09500 A4 2.00717 0.00007 0.00004 -0.00008 -0.00004 2.00713 A5 2.09506 -0.00046 -0.00003 0.00007 0.00005 2.09511 A6 2.09049 0.00006 0.00005 -0.00009 -0.00004 2.09046 A7 2.12902 0.00173 0.00002 -0.00019 -0.00017 2.12885 A8 2.06133 -0.00082 0.00003 -0.00012 -0.00009 2.06124 A9 2.06103 -0.00109 -0.00006 0.00030 0.00024 2.06127 A10 2.00718 0.00005 0.00002 -0.00007 -0.00005 2.00712 A11 2.09490 -0.00045 -0.00002 0.00014 0.00013 2.09502 A12 2.09010 0.00009 0.00004 0.00016 0.00020 2.09030 A13 2.06120 -0.00117 0.00002 -0.00003 0.00000 2.06119 A14 2.12885 0.00157 0.00000 -0.00002 -0.00002 2.12883 A15 2.06130 -0.00055 -0.00003 0.00007 0.00004 2.06134 A16 2.09520 -0.00049 -0.00003 -0.00005 -0.00008 2.09512 A17 2.09051 0.00005 0.00000 -0.00012 -0.00013 2.09038 A18 2.00721 0.00008 0.00001 -0.00011 -0.00010 2.00710 D1 -0.48899 -0.00047 -0.00008 -0.00012 -0.00020 -0.48919 D2 2.92615 0.00042 -0.00004 -0.00010 -0.00014 2.92601 D3 3.11942 0.00046 -0.00004 0.00009 0.00005 3.11947 D4 0.25138 0.00135 0.00000 0.00010 0.00010 0.25149 D5 -3.11918 -0.00034 0.00003 -0.00017 -0.00014 -3.11933 D6 -0.25110 -0.00119 0.00000 -0.00025 -0.00025 -0.25135 D7 0.48848 0.00044 -0.00013 0.00008 -0.00005 0.48843 D8 -2.92662 -0.00041 -0.00016 0.00000 -0.00016 -2.92678 D9 0.25136 0.00112 -0.00002 -0.00010 -0.00012 0.25124 D10 3.11935 0.00038 -0.00006 0.00001 -0.00005 3.11930 D11 2.92554 0.00038 0.00009 0.00043 0.00053 2.92607 D12 -0.48965 -0.00035 0.00006 0.00054 0.00060 -0.48906 D13 -3.11955 -0.00039 -0.00001 0.00023 0.00022 -3.11933 D14 0.48762 0.00047 0.00005 0.00096 0.00101 0.48863 D15 -0.25158 -0.00122 -0.00004 0.00032 0.00028 -0.25130 D16 -2.92760 -0.00035 0.00002 0.00105 0.00107 -2.92652 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.229728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0728 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0742 -DE/DX = 0.0007 ! ! R3 R(1,7) 1.3815 -DE/DX = 0.0005 ! ! R4 R(1,9) 2.5978 -DE/DX = -0.0011 ! ! R5 R(1,10) 2.2 -DE/DX = -0.0071 ! ! R6 R(1,12) 2.7867 -DE/DX = -0.0024 ! ! R7 R(1,13) 3.2942 -DE/DX = 0.0009 ! ! R8 R(2,3) 1.0742 -DE/DX = 0.0006 ! ! R9 R(2,6) 1.0729 -DE/DX = 0.0 ! ! R10 R(2,7) 1.3811 -DE/DX = 0.0004 ! ! R11 R(2,12) 2.7865 -DE/DX = -0.0016 ! ! R12 R(2,14) 2.2 -DE/DX = -0.0073 ! ! R13 R(2,15) 2.5973 -DE/DX = -0.0011 ! ! R14 R(3,14) 2.5974 -DE/DX = -0.0011 ! ! R15 R(5,10) 2.5977 -DE/DX = -0.0013 ! ! R16 R(7,8) 1.076 -DE/DX = -0.0018 ! ! R17 R(7,10) 2.787 -DE/DX = -0.0024 ! ! R18 R(7,12) 2.9443 -DE/DX = -0.0007 ! ! R19 R(7,13) 3.6269 -DE/DX = 0.0017 ! ! R20 R(7,14) 2.7862 -DE/DX = -0.0024 ! ! R21 R(8,10) 3.2946 -DE/DX = 0.0006 ! ! R22 R(8,12) 3.627 -DE/DX = 0.0012 ! ! R23 R(8,14) 3.2934 -DE/DX = 0.0011 ! ! R24 R(9,10) 1.0742 -DE/DX = 0.0006 ! ! R25 R(10,11) 1.0729 -DE/DX = 0.0 ! ! R26 R(10,12) 1.3814 -DE/DX = 0.0004 ! ! R27 R(12,13) 1.076 -DE/DX = -0.0018 ! ! R28 R(12,14) 1.3812 -DE/DX = 0.0005 ! ! R29 R(14,15) 1.0743 -DE/DX = 0.0006 ! ! R30 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(4,1,5) 115.0041 -DE/DX = 0.0001 ! ! A2 A(4,1,7) 119.7624 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 120.0326 -DE/DX = -0.0005 ! ! A4 A(3,2,6) 115.0024 -DE/DX = 0.0001 ! ! A5 A(3,2,7) 120.0382 -DE/DX = -0.0005 ! ! A6 A(6,2,7) 119.7764 -DE/DX = 0.0001 ! ! A7 A(1,7,2) 121.9838 -DE/DX = 0.0017 ! ! A8 A(1,7,8) 118.1054 -DE/DX = -0.0008 ! ! A9 A(2,7,8) 118.0883 -DE/DX = -0.0011 ! ! A10 A(9,10,11) 115.0028 -DE/DX = 0.0001 ! ! A11 A(9,10,12) 120.0288 -DE/DX = -0.0005 ! ! A12 A(11,10,12) 119.7538 -DE/DX = 0.0001 ! ! A13 A(10,12,13) 118.0978 -DE/DX = -0.0012 ! ! A14 A(10,12,14) 121.9744 -DE/DX = 0.0016 ! ! A15 A(13,12,14) 118.104 -DE/DX = -0.0005 ! ! A16 A(12,14,15) 120.0463 -DE/DX = -0.0005 ! ! A17 A(12,14,16) 119.7775 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.0046 -DE/DX = 0.0001 ! ! D1 D(4,1,7,2) -28.017 -DE/DX = -0.0005 ! ! D2 D(4,1,7,8) 167.6563 -DE/DX = 0.0004 ! ! D3 D(5,1,7,2) 178.7299 -DE/DX = 0.0005 ! ! D4 D(5,1,7,8) 14.4031 -DE/DX = 0.0014 ! ! D5 D(3,2,7,1) -178.7161 -DE/DX = -0.0003 ! ! D6 D(3,2,7,8) -14.3868 -DE/DX = -0.0012 ! ! D7 D(6,2,7,1) 27.988 -DE/DX = 0.0004 ! ! D8 D(6,2,7,8) -167.6828 -DE/DX = -0.0004 ! ! D9 D(9,10,12,13) 14.4018 -DE/DX = 0.0011 ! ! D10 D(9,10,12,14) 178.7254 -DE/DX = 0.0004 ! ! D11 D(11,10,12,13) 167.6213 -DE/DX = 0.0004 ! ! D12 D(11,10,12,14) -28.0551 -DE/DX = -0.0004 ! ! D13 D(10,12,14,15) -178.7372 -DE/DX = -0.0004 ! ! D14 D(10,12,14,16) 27.9384 -DE/DX = 0.0005 ! ! D15 D(13,12,14,15) -14.4145 -DE/DX = -0.0012 ! ! D16 D(13,12,14,16) -167.7389 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220022 -0.112836 -0.007568 2 6 0 0.203703 -0.060506 2.407843 3 1 0 0.641282 -0.369754 3.338916 4 1 0 -0.815498 0.155815 -0.087515 5 1 0 0.670070 -0.462292 -0.918238 6 1 0 -0.832693 0.211585 2.462100 7 6 0 0.734324 -0.505660 1.212934 8 1 0 1.709839 -0.959336 1.229586 9 1 0 0.481177 2.282283 -0.979018 10 6 0 0.919313 1.972668 -0.048333 11 1 0 1.956006 1.701780 -0.103071 12 6 0 0.389193 2.417651 1.147226 13 1 0 -0.586386 2.871199 1.131388 14 6 0 0.904235 2.024581 2.366998 15 1 0 0.455014 2.373701 3.278235 16 1 0 1.939615 1.754679 2.446183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416033 0.000000 3 H 3.382665 1.074247 0.000000 4 H 1.072785 2.704141 3.760167 0.000000 5 H 1.074235 3.382565 4.258256 1.810820 0.000000 6 H 2.704204 1.072890 1.810901 2.550283 3.760199 7 C 1.381464 1.381133 2.132352 2.128537 2.132581 8 H 2.113449 2.112968 2.436943 3.058700 2.437482 9 H 2.597790 4.127527 5.069861 2.645375 2.751739 10 C 2.200000 3.267828 4.127675 2.512381 2.597670 11 H 2.513085 3.532833 4.226941 3.173561 2.646005 12 C 2.786671 2.786543 3.554810 2.844603 3.555152 13 H 3.294235 3.293702 4.109029 2.985218 4.109965 14 C 3.267302 2.200000 2.597423 3.531912 4.127002 15 H 4.127298 2.597327 2.750441 4.226286 5.069467 16 H 3.530652 2.511923 2.644968 4.070213 4.224456 6 7 8 9 10 6 H 0.000000 7 C 2.128474 0.000000 8 H 3.058532 1.075978 0.000000 9 H 4.225558 3.555470 4.110430 0.000000 10 C 3.531744 2.786957 3.294640 1.074243 0.000000 11 H 4.071564 2.845553 2.986321 1.810909 1.072898 12 C 2.844051 2.944347 3.626972 2.132534 1.381448 13 H 2.984125 3.626858 4.467134 2.437279 2.113346 14 C 2.512551 2.786189 3.293397 3.382486 2.415936 15 H 2.645565 3.554462 4.108611 4.258315 3.382670 16 H 3.172867 2.843019 2.983083 3.759974 2.703913 11 12 13 14 15 11 H 0.000000 12 C 2.128525 0.000000 13 H 3.058625 1.075970 0.000000 14 C 2.704009 1.381165 2.113160 0.000000 15 H 3.760011 2.132478 2.437410 1.074261 0.000000 16 H 2.549855 2.128527 3.058755 1.072907 1.810950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.068978 1.209237 -0.253341 2 6 0 1.071724 -1.206794 -0.253968 3 1 0 1.360384 -2.127768 0.217719 4 1 0 0.893926 1.276426 -1.309613 5 1 0 1.355845 2.130486 0.218877 6 1 0 0.896293 -1.273857 -1.310292 7 6 0 1.440262 0.001308 0.304779 8 1 0 1.803584 0.001227 1.317559 9 1 0 -1.360843 2.127553 -0.218921 10 6 0 -1.071877 1.206979 0.253351 11 1 0 -0.897681 1.274496 1.309858 12 6 0 -1.440275 -0.001767 -0.304876 13 1 0 -1.803446 -0.002496 -1.317702 14 6 0 -1.068829 -1.208955 0.253997 15 1 0 -1.355426 -2.130758 -0.217362 16 1 0 -0.892537 -1.275354 1.310236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617522 3.6641157 2.3301680 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52963 -0.51246 -0.50422 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32985 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87531 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99651 1.06224 1.07156 Alpha virt. eigenvalues -- 1.07220 1.08349 1.11642 1.13243 1.18318 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30332 1.31633 1.33883 Alpha virt. eigenvalues -- 1.34744 1.38113 1.40397 1.41093 1.43300 Alpha virt. eigenvalues -- 1.46204 1.51056 1.60784 1.64795 1.65642 Alpha virt. eigenvalues -- 1.75801 1.86357 1.97265 2.23380 2.26205 Alpha virt. eigenvalues -- 2.66235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303952 -0.105981 0.003063 0.397105 0.389705 0.000587 2 C -0.105981 5.304336 0.389727 0.000591 0.003064 0.397118 3 H 0.003063 0.389727 0.470917 -0.000016 -0.000058 -0.023615 4 H 0.397105 0.000591 -0.000016 0.469692 -0.023620 0.001812 5 H 0.389705 0.003064 -0.000058 -0.023620 0.470943 -0.000016 6 H 0.000587 0.397118 -0.023615 0.001812 -0.000016 0.469668 7 C 0.441221 0.441399 -0.046124 -0.051672 -0.046099 -0.051662 8 H -0.040871 -0.040945 -0.002141 0.002195 -0.002138 0.002197 9 H -0.006576 0.000123 0.000000 -0.000245 -0.000047 -0.000005 10 C 0.096594 -0.016843 0.000123 -0.011861 -0.006577 0.000322 11 H -0.011836 0.000321 -0.000005 0.000523 -0.000245 0.000002 12 C -0.036298 -0.036297 0.000513 -0.003740 0.000512 -0.003749 13 H 0.000136 0.000127 -0.000007 0.000265 -0.000007 0.000267 14 C -0.016859 0.096146 -0.006571 0.000322 0.000124 -0.011852 15 H 0.000124 -0.006575 -0.000047 -0.000005 0.000000 -0.000247 16 H 0.000324 -0.011878 -0.000246 0.000002 -0.000005 0.000525 7 8 9 10 11 12 1 C 0.441221 -0.040871 -0.006576 0.096594 -0.011836 -0.036298 2 C 0.441399 -0.040945 0.000123 -0.016843 0.000321 -0.036297 3 H -0.046124 -0.002141 0.000000 0.000123 -0.000005 0.000513 4 H -0.051672 0.002195 -0.000245 -0.011861 0.000523 -0.003740 5 H -0.046099 -0.002138 -0.000047 -0.006577 -0.000245 0.000512 6 H -0.051662 0.002197 -0.000005 0.000322 0.000002 -0.003749 7 C 5.272767 0.405894 0.000512 -0.036257 -0.003733 -0.038481 8 H 0.405894 0.464233 -0.000007 0.000133 0.000264 0.000026 9 H 0.000512 -0.000007 0.470970 0.389706 -0.023622 -0.046111 10 C -0.036257 0.000133 0.389706 5.304029 0.397095 0.441158 11 H -0.003733 0.000264 -0.023622 0.397095 0.469726 -0.051680 12 C -0.038481 0.000026 -0.046111 0.441158 -0.051680 5.272795 13 H 0.000026 0.000003 -0.002140 -0.040888 0.002195 0.405890 14 C -0.036342 0.000131 0.003066 -0.106013 0.000585 0.441447 15 H 0.000512 -0.000007 -0.000058 0.003063 -0.000016 -0.046103 16 H -0.003756 0.000267 -0.000016 0.000590 0.001813 -0.051662 13 14 15 16 1 C 0.000136 -0.016859 0.000124 0.000324 2 C 0.000127 0.096146 -0.006575 -0.011878 3 H -0.000007 -0.006571 -0.000047 -0.000246 4 H 0.000265 0.000322 -0.000005 0.000002 5 H -0.000007 0.000124 0.000000 -0.000005 6 H 0.000267 -0.011852 -0.000247 0.000525 7 C 0.000026 -0.036342 0.000512 -0.003756 8 H 0.000003 0.000131 -0.000007 0.000267 9 H -0.002140 0.003066 -0.000058 -0.000016 10 C -0.040888 -0.106013 0.003063 0.000590 11 H 0.002195 0.000585 -0.000016 0.001813 12 C 0.405890 0.441447 -0.046103 -0.051662 13 H 0.464211 -0.040910 -0.002137 0.002195 14 C -0.040910 5.304285 0.389721 0.397125 15 H -0.002137 0.389721 0.470883 -0.023608 16 H 0.002195 0.397125 -0.023608 0.469664 Mulliken atomic charges: 1 1 C -0.414391 2 C -0.414434 3 H 0.214488 4 H 0.218653 5 H 0.214465 6 H 0.218649 7 C -0.248204 8 H 0.210767 9 H 0.214452 10 C -0.414376 11 H 0.218613 12 C -0.248219 13 H 0.210773 14 C -0.414403 15 H 0.214500 16 H 0.218667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018728 2 C 0.018704 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.037438 8 H 0.000000 9 H 0.000000 10 C 0.018689 11 H 0.000000 12 C -0.037446 13 H 0.000000 14 C 0.018763 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9767 YY= -35.6207 ZZ= -36.6090 XY= -0.0114 XZ= 1.9065 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1147 ZZ= 2.1265 XY= -0.0114 XZ= 1.9065 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0085 ZZZ= -0.0005 XYY= -0.0002 XXY= 0.0054 XXZ= 0.0004 XZZ= -0.0002 YZZ= 0.0013 YYZ= -0.0003 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8789 YYYY= -307.7555 ZZZZ= -87.0858 XXXY= -0.0808 XXXZ= 13.5700 YYYX= -0.0218 YYYZ= 0.0124 ZZZX= 2.5971 ZZZY= 0.0040 XXYY= -116.4064 XXZZ= -78.7483 YYZZ= -68.7602 XXYZ= 0.0084 YYXZ= 4.1324 ZZXY= -0.0086 N-N= 2.277248059778D+02 E-N=-9.937227632428D+02 KE= 2.311163599684D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,5,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,2,B8,1,A7,7,D6,0 C,2,B9,1,A8,7,D7,0 H,10,B10,2,A9,1,D8,0 C,10,B11,2,A10,1,D9,0 H,12,B12,10,A11,2,D10,0 C,12,B13,10,A12,2,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=2.41603317 B2=1.07424664 B3=1.07278495 B4=1.07423537 B5=1.07289043 B6=1.38146417 B7=1.07597758 B8=4.12752738 B9=3.26782786 B10=1.07289784 B11=1.38144818 B12=1.07597006 B13=1.38116454 B14=1.07426106 B15=1.07290677 A1=149.03831475 A2=93.58674655 A3=149.02535435 A4=93.58768377 A5=29.00427073 A6=118.10539341 A7=36.05003831 A8=42.31685119 A9=95.32783369 A10=57.71663473 A11=118.09778082 A12=121.97440301 A13=120.04634976 A14=119.77749249 D1=158.04570819 D2=0.02391682 D3=-158.04975556 D4=2.16083443 D5=-164.32671046 D6=122.71451166 D7=110.20521451 D8=-90.48370194 D9=147.4671012 D10=-115.94845081 D11=48.37511997 D12=-178.73718656 D13=27.93842973 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||# opt=modredun dant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.22002201 89,-0.1128363756,-0.0075680176|C,0.2037025798,-0.0605060158,2.40784322 79|H,0.6412817811,-0.3697541497,3.3389156615|H,-0.8154982313,0.1558154 791,-0.0875151223|H,0.670069873,-0.4622922906,-0.9182376159|H,-0.83269 32172,0.2115854835,2.4621004877|C,0.734324291,-0.5056599668,1.21293435 47|H,1.7098389443,-0.9593356635,1.2295857685|H,0.4811767553,2.28228319 05,-0.9790180119|C,0.9193129866,1.9726682581,-0.0483332851|H,1.9560064 564,1.7017803925,-0.1030707856|C,0.3891931627,2.4176507805,1.147226245 2|H,-0.5863860963,2.8711988346,1.1313884225|C,0.9042347196,2.024580567 6,2.3669981494|H,0.455014352,2.3737014426,3.2782349437|H,1.9396148407, 1.7546791762,2.4461826597||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6151852|RMSD=3.107e-009|RMSF=3.262e-003|Thermal=0.|Dipole=0.0000048,0. 0000198,0.0003571|PG=C01 [X(C6H10)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 03:45:36 2010.