Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\but_am1_opt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04501 0.16029 1.11559 C -1.65769 -0.44262 0. H -2.63861 1.08432 1.1156 H -1.79823 -0.22389 2.11443 H -1.90446 -0.05844 -0.99884 C -0.82536 -1.73832 -0.00003 C -0.43805 -2.34127 1.11554 H -0.57856 -2.12246 -0.99888 H 0.15555 -3.2653 1.11554 H -0.68485 -1.95713 2.1144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7153 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5667 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0006 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9991 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0013 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045007 0.160293 1.115586 2 6 0 -1.657691 -0.442623 0.000000 3 1 0 -2.638608 1.084321 1.115605 4 1 0 -1.798232 -0.223890 2.114429 5 1 0 -1.904462 -0.058438 -0.998843 6 6 0 -0.825360 -1.738318 -0.000027 7 6 0 -0.438050 -2.341269 1.115542 8 1 0 -0.578561 -2.122458 -0.998880 9 1 0 0.155547 -3.265299 1.115535 10 1 0 -0.684852 -1.957132 2.114396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 2.973235 2.517303 4.071502 2.707613 3.439812 8 H 3.439823 2.232516 4.358700 3.845107 2.453200 9 H 4.071502 3.535499 5.169768 3.750362 4.358692 10 H 2.707606 2.776837 3.750357 2.060035 3.845094 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486620 -0.520600 0.000005 2 6 0 -0.769997 0.594974 -0.000001 3 1 0 -2.584886 -0.520601 -0.000013 4 1 0 -1.030024 -1.519450 0.000005 5 1 0 -1.226593 1.593825 0.000002 6 6 0 0.770003 0.594976 -0.000004 7 6 0 1.486615 -0.520605 0.000000 8 1 0 1.226607 1.593822 0.000009 9 1 0 2.584882 -0.520616 0.000013 10 1 0 1.030010 -1.519451 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9705442 5.8827046 4.5441412 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7850884396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.549941089323E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31164 -1.12908 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51610 -0.45359 -0.43346 -0.43008 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08090 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136896 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886551 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887510 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874628 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136896 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.214415 0.000000 0.000000 0.000000 8 H 0.000000 0.874627 0.000000 0.000000 9 H 0.000000 0.000000 0.886552 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken charges: 1 1 C -0.214415 2 C -0.136896 3 H 0.113449 4 H 0.112490 5 H 0.125372 6 C -0.136896 7 C -0.214415 8 H 0.125373 9 H 0.113448 10 H 0.112490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011524 2 C -0.011524 6 C -0.011523 7 C 0.011523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0117 Z= 0.0000 Tot= 0.0117 N-N= 6.978508843960D+01 E-N=-1.113553673344D+02 KE=-1.336721024122D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002036520 0.003166700 0.004668108 2 6 0.034608803 -0.053875394 -0.004155052 3 1 0.000107066 -0.000164869 -0.000734000 4 1 -0.000568102 0.000884935 0.000613240 5 1 0.000748376 -0.001165689 -0.000394561 6 6 -0.034607327 0.053876862 -0.004150693 7 6 0.002034771 -0.003169247 0.004668129 8 1 -0.000749395 0.001166017 -0.000394456 9 1 -0.000106360 0.000165278 -0.000733915 10 1 0.000568688 -0.000884592 0.000613200 ------------------------------------------------------------------- Cartesian Forces: Max 0.053876862 RMS 0.016648739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060799005 RMS 0.010888446 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.31405922D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033649 RMS(Int)= 0.00088671 Iteration 2 RMS(Cart)= 0.00140062 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R3 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R4 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R5 2.91018 -0.06080 0.00000 -0.20380 -0.20380 2.70638 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14180 -0.00185 0.00000 -0.01071 -0.01071 2.13109 A2 2.14183 0.00218 0.00000 0.01261 0.01261 2.15445 A3 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A4 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A5 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A6 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A7 2.14179 0.00607 0.00000 0.02602 0.02602 2.16781 A8 1.99957 -0.00451 0.00000 -0.02155 -0.02155 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A10 2.14180 -0.00185 0.00000 -0.01071 -0.01071 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15445 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.060799 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.120326 0.001800 NO RMS Displacement 0.051155 0.001200 NO Predicted change in Energy=-6.863470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033068 0.141694 1.116279 2 6 0 -1.628548 -0.487991 0.015233 3 1 0 -2.626099 1.064857 1.075989 4 1 0 -1.807282 -0.209802 2.132179 5 1 0 -1.863566 -0.122108 -0.992914 6 6 0 -0.854499 -1.692946 0.015212 7 6 0 -0.449995 -2.322675 1.116239 8 1 0 -0.619462 -2.058784 -0.992946 9 1 0 0.143039 -3.245836 1.075921 10 1 0 -0.675797 -1.971221 2.132149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331331 0.000000 3 H 1.097971 2.128767 0.000000 4 H 1.098444 2.142613 1.846823 0.000000 5 H 2.132374 1.097937 2.504137 3.126829 0.000000 6 C 2.442800 1.432155 3.445184 2.754824 2.121807 7 C 2.929033 2.442799 4.026466 2.708984 3.359941 8 H 3.359943 2.121808 4.250202 3.820478 2.301849 9 H 4.026466 3.445183 5.123495 3.759911 4.250202 10 H 2.708982 2.754821 3.759910 2.093526 3.820475 6 7 8 9 10 6 C 0.000000 7 C 1.331331 0.000000 8 H 1.097936 2.132374 0.000000 9 H 2.128768 1.097971 2.504139 0.000000 10 H 2.142614 1.098444 3.126829 1.846823 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464517 -0.515987 0.000001 2 6 0 -0.716077 0.585049 -0.000002 3 1 0 -2.561748 -0.475681 -0.000003 4 1 0 -1.046765 -1.531892 0.000011 5 1 0 -1.150923 1.593202 -0.000003 6 6 0 0.716078 0.585050 0.000001 7 6 0 1.464516 -0.515988 -0.000001 8 1 0 1.150925 1.593202 0.000006 9 1 0 2.561747 -0.475685 0.000005 10 1 0 1.046762 -1.531892 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007404 6.1715753 4.7327763 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3491849790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.500095715566E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005280239 0.008219738 0.003627739 2 6 -0.005743696 0.008941708 -0.000233866 3 1 -0.000117632 0.000183252 -0.000234355 4 1 -0.000109942 0.000170789 -0.000517103 5 1 -0.003546460 0.005520251 -0.002642347 6 6 0.005744190 -0.008941752 -0.000232521 7 6 0.005279907 -0.008219868 0.003626808 8 1 0.003546310 -0.005520219 -0.002642815 9 1 0.000117635 -0.000183142 -0.000234420 10 1 0.000109928 -0.000170757 -0.000517121 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941752 RMS 0.004258695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027379282 RMS 0.006142267 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3371D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19718 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46342 0.60481 0.61752 RFO step: Lambda=-1.60487627D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22128. Iteration 1 RMS(Cart)= 0.05945842 RMS(Int)= 0.00066409 Iteration 2 RMS(Cart)= 0.00079072 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R2 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R3 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 R4 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R5 2.70638 0.02738 0.04510 -0.01061 0.03449 2.74087 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00503 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A2 2.15445 0.00014 -0.00279 0.00675 0.00396 2.15840 A3 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A4 2.13736 -0.00930 0.00099 -0.04105 -0.04006 2.09730 A5 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A6 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A7 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00526 1.98328 A9 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15445 0.00014 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027379 0.000450 NO RMS Force 0.006142 0.000300 NO Maximum Displacement 0.144046 0.001800 NO RMS Displacement 0.059446 0.001200 NO Predicted change in Energy=-1.349578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060478 0.184356 1.113883 2 6 0 -1.633479 -0.480313 0.034428 3 1 0 -2.652321 1.105681 1.030785 4 1 0 -1.856245 -0.133577 2.144603 5 1 0 -1.872676 -0.107942 -0.976931 6 6 0 -0.849558 -1.700618 0.034408 7 6 0 -0.422588 -2.365341 1.113842 8 1 0 -0.610356 -2.072952 -0.976962 9 1 0 0.169256 -3.286662 1.030715 10 1 0 -0.626830 -2.047446 2.144572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.098191 2.132169 0.000000 4 H 1.097805 2.150044 1.846642 0.000000 5 H 2.119484 1.103957 2.472175 3.121683 0.000000 6 C 2.486910 1.450406 3.481097 2.814597 2.146205 7 C 3.030452 2.486910 4.126330 2.845806 3.401461 8 H 3.401460 2.146204 4.278362 3.880411 2.335534 9 H 4.126330 3.481097 5.220534 3.909648 4.278363 10 H 2.845806 2.814598 3.909648 2.274721 3.880412 6 7 8 9 10 6 C 0.000000 7 C 1.337661 0.000000 8 H 1.103957 2.119484 0.000000 9 H 2.132169 1.098191 2.472176 0.000000 10 H 2.150044 1.097805 3.121682 1.846642 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515226 -0.507991 -0.000001 2 6 0 -0.725203 0.571454 -0.000003 3 1 0 -2.610267 -0.424879 0.000001 4 1 0 -1.137360 -1.538716 0.000018 5 1 0 -1.167768 1.582818 -0.000016 6 6 0 0.725203 0.571454 0.000008 7 6 0 1.515226 -0.507991 -0.000003 8 1 0 1.167766 1.582818 0.000004 9 1 0 2.610267 -0.424878 -0.000006 10 1 0 1.137361 -1.538716 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8780550 5.8214240 4.5521491 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9103664255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.489208913060E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179500 -0.001833075 -0.003025792 2 6 -0.000129923 0.000202511 0.004597597 3 1 0.000126948 -0.000198816 -0.000466958 4 1 0.000571446 -0.000890409 -0.000764080 5 1 -0.000934775 0.001455240 -0.000340701 6 6 0.000128306 -0.000203816 0.004597912 7 6 -0.001177710 0.001834625 -0.003025984 8 1 0.000935496 -0.001454985 -0.000340965 9 1 -0.000127428 0.000198549 -0.000466999 10 1 -0.000571861 0.000890176 -0.000764030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597912 RMS 0.001636873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005487043 RMS 0.001745695 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5965D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48232 0.60481 0.76685 RFO step: Lambda=-1.99538291D-04 EMin= 2.36824120D-03 Quartic linear search produced a step of -0.11611. Iteration 1 RMS(Cart)= 0.01707619 RMS(Int)= 0.00008550 Iteration 2 RMS(Cart)= 0.00010074 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00689 2.52092 R2 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R3 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R4 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R5 2.74087 -0.00150 -0.00400 0.00426 0.00025 2.74112 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 A1 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A2 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A3 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A4 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A5 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A6 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.043383 0.001800 NO RMS Displacement 0.017071 0.001200 NO Predicted change in Energy=-1.183812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054423 0.174941 1.113686 2 6 0 -1.633514 -0.480257 0.030570 3 1 0 -2.646539 1.096684 1.041044 4 1 0 -1.841512 -0.156534 2.137835 5 1 0 -1.880244 -0.096144 -0.976369 6 6 0 -0.849535 -1.700682 0.030551 7 6 0 -0.428638 -2.355922 1.113646 8 1 0 -0.602784 -2.084749 -0.976401 9 1 0 0.163482 -3.277660 1.040974 10 1 0 -0.641567 -2.024491 2.137806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.097947 2.129324 0.000000 4 H 1.097310 2.142108 1.849750 0.000000 5 H 2.114747 1.105597 2.465766 3.115031 0.000000 6 C 2.478488 1.450538 3.474993 2.794470 2.156569 7 C 3.008064 2.478488 4.104247 2.807577 3.403222 8 H 3.403222 2.156569 4.285852 3.866643 2.363568 9 H 4.104247 3.474993 5.199144 3.868402 4.285853 10 H 2.807576 2.794470 3.868402 2.220165 3.866642 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105597 2.114747 0.000000 9 H 2.129324 1.097947 2.465766 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504032 -0.509146 0.000002 2 6 0 -0.725269 0.573960 0.000000 3 1 0 -2.599572 -0.436489 -0.000002 4 1 0 -1.110082 -1.533300 -0.000001 5 1 0 -1.181784 1.580905 -0.000001 6 6 0 0.725269 0.573960 -0.000003 7 6 0 1.504032 -0.509146 0.000000 8 1 0 1.181784 1.580905 0.000008 9 1 0 2.599572 -0.436489 0.000007 10 1 0 1.110082 -1.533300 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169529 5.8877761 4.5896574 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0041436882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488022413792E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537625 0.000835648 0.000876663 2 6 0.000824706 -0.001284688 -0.001210522 3 1 0.000028729 -0.000044146 -0.000069607 4 1 0.000138177 -0.000214693 0.000178481 5 1 -0.000023587 0.000036845 0.000224976 6 6 -0.000824001 0.001285281 -0.001210565 7 6 0.000537084 -0.000836063 0.000876725 8 1 0.000023238 -0.000037097 0.000224956 9 1 -0.000028616 0.000044189 -0.000069606 10 1 -0.000138106 0.000214724 0.000178498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285281 RMS 0.000616946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200568 RMS 0.000354319 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6995D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20015 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53662 0.60481 0.82684 RFO step: Lambda=-9.29240890D-06 EMin= 2.36824118D-03 Quartic linear search produced a step of -0.00703. Iteration 1 RMS(Cart)= 0.00219581 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R3 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R4 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R5 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A2 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A3 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A4 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A5 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A6 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.005787 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-4.648555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053885 0.174095 1.113973 2 6 0 -1.633222 -0.480713 0.029318 3 1 0 -2.645995 1.095834 1.042493 4 1 0 -1.839543 -0.159595 2.137493 5 1 0 -1.881155 -0.094724 -0.976510 6 6 0 -0.849821 -1.700222 0.029298 7 6 0 -0.429177 -2.355076 1.113932 8 1 0 -0.601875 -2.086170 -0.976542 9 1 0 0.162932 -3.276814 1.042423 10 1 0 -0.643535 -2.021429 2.137464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097864 2.130195 0.000000 4 H 1.097673 2.142449 1.850809 0.000000 5 H 2.114762 1.105508 2.465518 3.114957 0.000000 6 C 2.477772 1.449455 3.474296 2.792412 2.157064 7 C 3.006058 2.477772 4.102215 2.803025 3.404025 8 H 3.404024 2.157064 4.287199 3.865324 2.366942 9 H 4.102215 3.474296 5.197126 3.863436 4.287199 10 H 2.803025 2.792412 3.863436 2.212885 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000001 3 1 0 -2.598563 -0.438260 0.000001 4 1 0 -1.106443 -1.533280 0.000004 5 1 0 -1.183471 1.580724 -0.000002 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 -0.000001 9 1 0 2.598563 -0.438260 -0.000004 10 1 0 1.106443 -1.533280 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807748 5.8953323 4.5924832 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0065039517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\but_am1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487973411482E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080339 0.000125608 0.000127544 2 6 -0.000028651 0.000045636 -0.000199665 3 1 0.000049903 -0.000077993 -0.000039354 4 1 0.000016184 -0.000025424 -0.000033096 5 1 0.000036160 -0.000056543 0.000144579 6 6 0.000028378 -0.000045814 -0.000199696 7 6 0.000080322 -0.000125609 0.000127543 8 1 -0.000035987 0.000056650 0.000144601 9 1 -0.000049851 0.000078029 -0.000039353 10 1 -0.000016120 0.000025461 -0.000033103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199696 RMS 0.000088998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159413 RMS 0.000051060 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7948D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19797 0.22000 Eigenvalues --- 0.33511 0.33652 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53232 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58899564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05679 -0.05679 Iteration 1 RMS(Cart)= 0.00025370 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R3 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R4 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R5 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A2 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A3 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A4 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A5 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A6 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.540664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0979 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1055 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9137 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 119.8212 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6618 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5169 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0003 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -180.0001 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9998 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0003 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0005 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053885 0.174095 1.113973 2 6 0 -1.633222 -0.480713 0.029318 3 1 0 -2.645995 1.095834 1.042493 4 1 0 -1.839543 -0.159595 2.137493 5 1 0 -1.881155 -0.094724 -0.976510 6 6 0 -0.849821 -1.700222 0.029298 7 6 0 -0.429177 -2.355076 1.113932 8 1 0 -0.601875 -2.086170 -0.976542 9 1 0 0.162932 -3.276814 1.042423 10 1 0 -0.643535 -2.021429 2.137464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097864 2.130195 0.000000 4 H 1.097673 2.142449 1.850809 0.000000 5 H 2.114762 1.105508 2.465518 3.114957 0.000000 6 C 2.477772 1.449455 3.474296 2.792412 2.157064 7 C 3.006058 2.477772 4.102215 2.803025 3.404025 8 H 3.404024 2.157064 4.287199 3.865324 2.366942 9 H 4.102215 3.474296 5.197126 3.863436 4.287199 10 H 2.803025 2.792412 3.863436 2.212885 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000001 3 1 0 -2.598563 -0.438260 0.000001 4 1 0 -1.106443 -1.533280 0.000004 5 1 0 -1.183471 1.580724 -0.000002 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 -0.000001 9 1 0 2.598563 -0.438260 -0.000004 10 1 0 1.106443 -1.533280 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807748 5.8953323 4.5924832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887345 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken charges: 1 1 C -0.207999 2 C -0.136285 3 H 0.112655 4 H 0.111956 5 H 0.119673 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016613 2 C -0.016613 6 C -0.016613 7 C 0.016613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000650395167D+01 E-N=-1.117201799957D+02 KE=-1.339883417038D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C4H6|LKB10|24-Oct-2013|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,-2.0538846065 ,0.1740952799,1.1139727277|C,-1.6332222289,-0.4807126094,0.0293178497| H,-2.6459950772,1.0958339833,1.0424928721|H,-1.8395431891,-0.159595176 1,2.1374931905|H,-1.8811552827,-0.0947238688,-0.9765098965|C,-0.849820 5104,-1.7002216247,0.0292984176|C,-0.4291771425,-2.3550763581,1.113932 3884|H,-0.60187503,-2.0861702351,-0.9765416979|H,0.1629315366,-3.27681 39295,1.0424231214|H,-0.6435346193,-2.0214288615,2.137463507||Version= EM64W-G09RevD.01|State=1-A|HF=0.0487973|RMSD=3.994e-009|RMSF=8.900e-00 5|Dipole=-0.0000018,-0.0000014,0.0163021|PG=C01 [X(C4H6)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:16:13 2013.