Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10022984/Gau-3993.inp" -scrdir="/home/scan-user-1/run/10022984/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3994. 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: ES64L-G09RevD.01 24-Apr-2013 21-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3076933.cx1b/rwf --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=3900000,71=1,75=-5,135=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 -0.76844 0.16342 0.00428 C -1.46582 1.3714 0.0036 H -1.3182 -0.78889 0.00473 H -2.56543 1.37158 0.00342 C -0.78819 2.54502 0.00263 H -1.31949 3.47379 0.0019 H 0.2818 2.54287 0.0026 C 0.77156 0.16342 0.00428 H 1.30472 1.09113 0.00365 H 1.24558 -0.65015 0.00483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0043 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.992 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(2,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 119.8865 estimate D2E/DX2 ! ! A11 A(1,8,10) 120.2269 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0056 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9798 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9892 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -0.0063 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 179.9937 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 179.9885 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -0.0115 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 179.9871 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.0129 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0128 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.9872 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 -0.768443 0.163423 0.004279 2 6 0 -1.465825 1.371399 0.003597 3 1 0 -1.318202 -0.788894 0.004729 4 1 0 -2.565429 1.371582 0.003417 5 6 0 -0.788194 2.545019 0.002630 6 1 0 -1.319494 3.473792 0.001897 7 1 0 0.281804 2.542871 0.002599 8 6 0 0.771557 0.163423 0.004279 9 1 0 1.304721 1.091128 0.003654 10 1 0 1.245584 -0.650155 0.004828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 H 1.099610 2.165331 0.000000 4 H 2.165365 1.099604 2.494641 0.000000 5 C 2.381678 1.355200 3.375779 2.129676 0.000000 6 H 3.355920 2.107479 4.262686 2.443693 1.070000 7 H 2.600922 2.103938 3.696036 3.078742 1.070000 8 C 1.540000 2.542653 2.296519 3.548961 2.846897 9 H 2.271265 2.784686 3.227105 3.880298 2.548351 10 H 2.172144 3.382073 2.567536 4.314074 3.787530 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.915487 2.429328 0.000000 9 H 3.544516 1.775927 1.070000 0.000000 10 H 4.856600 3.335310 0.941600 1.742287 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 0.616237 0.723679 0.000019 2 6 0 -0.773266 0.601899 -0.000116 3 1 0 1.080875 1.720301 0.000235 4 1 0 -1.404236 1.502457 0.000084 5 6 0 -1.345810 -0.626417 0.000031 6 1 0 -2.411346 -0.724058 0.000135 7 1 0 -0.730215 -1.501598 0.000043 8 6 0 1.499704 -0.537704 -0.000010 9 1 0 1.045705 -1.506613 -0.000033 10 1 0 2.438029 -0.459235 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2181560 6.5539119 4.7470115 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 70.9291048057 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=887893. 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(RPM6) = 0.976007848904E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0075 ********************************************************************** 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 -- -1.03735 -0.90679 -0.83072 -0.67651 -0.62562 Alpha occ. eigenvalues -- -0.54757 -0.50712 -0.46960 -0.45101 -0.43165 Alpha occ. eigenvalues -- -0.32335 Alpha virt. eigenvalues -- -0.01376 0.06528 0.15709 0.17884 0.19466 Alpha virt. eigenvalues -- 0.21334 0.21800 0.22401 0.23266 0.24570 Alpha virt. eigenvalues -- 0.26774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113886 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142068 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858393 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852967 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.302904 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854545 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846145 0.000000 0.000000 0.000000 8 C 0.000000 4.298777 0.000000 0.000000 9 H 0.000000 0.000000 0.855168 0.000000 10 H 0.000000 0.000000 0.000000 0.875149 Mulliken charges: 1 1 C -0.113886 2 C -0.142068 3 H 0.141607 4 H 0.147033 5 C -0.302904 6 H 0.145455 7 H 0.153855 8 C -0.298777 9 H 0.144832 10 H 0.124851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027722 2 C 0.004965 5 C -0.003593 8 C -0.029093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2663 Y= 0.1410 Z= 0.0004 Tot= 0.3014 N-N= 7.092910480571D+01 E-N=-1.149600386006D+02 KE=-1.308839432446D+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 0.157072675 -0.042668931 0.000029657 2 6 -0.010606284 0.045845480 -0.000065946 3 1 0.010718865 0.006779185 0.000002530 4 1 0.003045606 -0.002425495 0.000015963 5 6 -0.021376649 -0.010547769 0.000017132 6 1 0.003574124 0.007066273 -0.000003490 7 1 0.006249649 0.009327832 -0.000005695 8 6 -0.181504754 0.045288210 -0.000030328 9 1 -0.001888886 0.001573665 0.000002604 10 1 0.034715654 -0.060238451 0.000037573 ------------------------------------------------------------------- Cartesian Forces: Max 0.181504754 RMS 0.048122989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148677986 RMS 0.031052563 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 0.00237 0.01197 0.02157 0.02419 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.46488 0.53930 0.59627 RFO step: Lambda=-7.99294068D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.09252420 RMS(Int)= 0.01216060 Iteration 2 RMS(Cart)= 0.01696604 RMS(Int)= 0.00004448 Iteration 3 RMS(Cart)= 0.00006511 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.05222 0.00000 0.06271 0.06271 2.69856 R2 2.07796 -0.01123 0.00000 -0.01761 -0.01761 2.06035 R3 2.91018 -0.14868 0.00000 -0.26642 -0.26642 2.64376 R4 2.07795 -0.00305 0.00000 -0.00478 -0.00478 2.07317 R5 2.56096 -0.00071 0.00000 -0.00075 -0.00075 2.56020 R6 2.02201 0.00436 0.00000 0.00631 0.00631 2.02831 R7 2.02201 0.00623 0.00000 0.00901 0.00901 2.03102 R8 2.02201 0.00042 0.00000 0.00061 0.00061 2.02262 R9 1.77937 0.06953 0.00000 0.06727 0.06727 1.84664 A1 2.09447 -0.00337 0.00000 -0.00402 -0.00402 2.09045 A2 2.09437 0.01900 0.00000 0.04144 0.04144 2.13581 A3 2.09435 -0.01562 0.00000 -0.03742 -0.03742 2.05693 A4 2.09453 -0.01624 0.00000 -0.03679 -0.03679 2.05775 A5 2.09440 0.02743 0.00000 0.05984 0.05984 2.15423 A6 2.09426 -0.01120 0.00000 -0.02305 -0.02305 2.07121 A7 2.09836 0.00262 0.00000 0.00713 0.00713 2.10549 A8 2.09241 0.00813 0.00000 0.02218 0.02218 2.11460 A9 2.09241 -0.01075 0.00000 -0.02932 -0.02932 2.06310 A10 2.09241 -0.00307 0.00000 -0.00837 -0.00837 2.08405 A11 2.09836 0.00124 0.00000 0.00338 0.00338 2.10174 A12 2.09241 0.00183 0.00000 0.00498 0.00498 2.09740 D1 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00006 D2 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D3 3.14140 0.00001 0.00000 0.00006 0.00006 3.14146 D4 0.00026 -0.00001 0.00000 -0.00003 -0.00003 0.00023 D5 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 D6 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D7 3.14139 0.00000 0.00000 0.00004 0.00004 3.14143 D8 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D9 3.14137 0.00001 0.00000 0.00006 0.00006 3.14142 D10 -0.00022 0.00001 0.00000 0.00003 0.00003 -0.00019 D11 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D12 -3.14137 -0.00001 0.00000 -0.00005 -0.00005 -3.14142 Item Value Threshold Converged? Maximum Force 0.148678 0.000450 NO RMS Force 0.031053 0.000300 NO Maximum Displacement 0.291150 0.001800 NO RMS Displacement 0.096400 0.001200 NO Predicted change in Energy=-3.878440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687712 0.157260 0.004273 2 6 0 -1.408624 1.389947 0.003546 3 1 0 -1.231303 -0.787854 0.004754 4 1 0 -2.504721 1.343619 0.003437 5 6 0 -0.809386 2.605018 0.002581 6 1 0 -1.395743 3.504038 0.001906 7 1 0 0.261446 2.696941 0.002491 8 6 0 0.710408 0.107157 0.004315 9 1 0 1.269004 1.020154 0.003698 10 1 0 1.174713 -0.752689 0.004908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428016 0.000000 3 H 1.090290 2.185008 0.000000 4 H 2.170016 1.097076 2.482896 0.000000 5 C 2.450781 1.354801 3.419006 2.113123 0.000000 6 H 3.420853 2.114132 4.295043 2.428425 1.073337 7 H 2.711251 2.120700 3.791056 3.079475 1.074770 8 C 1.399017 2.477063 2.138056 3.444690 2.923882 9 H 2.138533 2.703042 3.085519 3.787563 2.613714 10 H 2.072833 3.356265 2.406273 4.234707 3.900109 6 7 8 9 10 6 H 0.000000 7 H 1.843281 0.000000 8 C 3.996834 2.628412 0.000000 9 H 3.642879 1.956218 1.070324 0.000000 10 H 4.972624 3.568475 0.977198 1.775349 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 0.706536 0.625732 0.000017 2 6 0 -0.721276 0.601562 -0.000094 3 1 0 1.231856 1.581123 0.000193 4 1 0 -1.250969 1.562291 0.000060 5 6 0 -1.448385 -0.541591 0.000027 6 1 0 -2.521179 -0.507446 0.000091 7 1 0 -0.970777 -1.504410 0.000041 8 6 0 1.475497 -0.543006 -0.000008 9 1 0 0.985416 -1.494539 -0.000026 10 1 0 2.451424 -0.493197 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3618269 6.2369698 4.7173753 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 71.0979257808 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.000000 0.000000 0.029790 Ang= 3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.589528575730E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0045 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 0.071167670 -0.021027168 0.000016603 2 6 -0.006582762 0.034385474 -0.000053945 3 1 -0.002695729 0.002392519 0.000003651 4 1 0.001375965 -0.002869725 0.000013214 5 6 -0.013802705 -0.020084383 0.000023203 6 1 0.002765510 0.004806419 -0.000002560 7 1 0.002220005 0.005804781 -0.000003576 8 6 -0.092791695 0.039372476 -0.000026307 9 1 0.006941493 0.002023254 0.000002078 10 1 0.031402247 -0.044803647 0.000027639 ------------------------------------------------------------------- Cartesian Forces: Max 0.092791695 RMS 0.026220415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054343653 RMS 0.014851875 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= -3.86D-02 DEPred=-3.88D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01215 0.02157 0.02421 Eigenvalues --- 0.02681 0.02681 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.21850 0.22297 Eigenvalues --- 0.32607 0.33724 0.34952 0.37209 0.37230 Eigenvalues --- 0.38148 0.44999 0.54921 0.57775 RFO step: Lambda=-6.93839488D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.45225. Iteration 1 RMS(Cart)= 0.05475592 RMS(Int)= 0.00113845 Iteration 2 RMS(Cart)= 0.00126576 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69856 0.02611 0.02836 0.02900 0.05736 2.75592 R2 2.06035 -0.00073 -0.00797 0.01320 0.00524 2.06559 R3 2.64376 -0.05429 -0.12049 -0.00462 -0.12511 2.51865 R4 2.07317 -0.00125 -0.00216 -0.00087 -0.00303 2.07014 R5 2.56020 -0.01240 -0.00034 -0.03233 -0.03267 2.52753 R6 2.02831 0.00252 0.00285 0.00402 0.00687 2.03519 R7 2.03102 0.00271 0.00408 0.00236 0.00643 2.03746 R8 2.02262 0.00535 0.00028 0.01991 0.02019 2.04281 R9 1.84664 0.05434 0.03042 0.07991 0.11033 1.95697 A1 2.09045 -0.00894 -0.00182 -0.06457 -0.06639 2.02406 A2 2.13581 0.01061 0.01874 0.02110 0.03984 2.17565 A3 2.05693 -0.00167 -0.01692 0.04347 0.02655 2.08348 A4 2.05775 -0.00766 -0.01664 -0.01296 -0.02959 2.02815 A5 2.15423 0.00926 0.02706 -0.00833 0.01874 2.17297 A6 2.07121 -0.00160 -0.01042 0.02128 0.01086 2.08206 A7 2.10549 0.00290 0.00323 0.01558 0.01880 2.12430 A8 2.11460 0.00423 0.01003 0.00698 0.01701 2.13161 A9 2.06310 -0.00713 -0.01326 -0.02256 -0.03582 2.02728 A10 2.08405 0.00266 -0.00378 0.03432 0.03053 2.11458 A11 2.10174 0.00453 0.00153 0.03481 0.03634 2.13808 A12 2.09740 -0.00718 0.00225 -0.06912 -0.06687 2.03053 D1 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D2 -3.14129 -0.00001 -0.00002 -0.00004 -0.00006 -3.14135 D3 3.14146 0.00001 0.00003 0.00002 0.00005 3.14151 D4 0.00023 0.00000 -0.00001 -0.00004 -0.00005 0.00018 D5 -0.00009 0.00000 0.00001 0.00008 0.00009 -0.00001 D6 3.14149 0.00000 0.00000 0.00014 0.00014 -3.14155 D7 3.14143 0.00000 0.00002 0.00008 0.00009 3.14152 D8 -0.00017 0.00000 0.00001 0.00013 0.00015 -0.00003 D9 3.14142 0.00001 0.00003 0.00002 0.00004 3.14147 D10 -0.00019 0.00000 0.00001 0.00004 0.00006 -0.00013 D11 0.00019 0.00000 -0.00001 -0.00004 -0.00005 0.00014 D12 -3.14142 -0.00001 -0.00002 -0.00001 -0.00004 -3.14146 Item Value Threshold Converged? Maximum Force 0.054344 0.000450 NO RMS Force 0.014852 0.000300 NO Maximum Displacement 0.144170 0.001800 NO RMS Displacement 0.054200 0.001200 NO Predicted change in Energy=-1.078784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641643 0.162553 0.004277 2 6 0 -1.393156 1.412382 0.003495 3 1 0 -1.237157 -0.754041 0.004772 4 1 0 -2.484765 1.320454 0.003456 5 6 0 -0.838926 2.629660 0.002556 6 1 0 -1.438152 3.524536 0.001887 7 1 0 0.229646 2.773233 0.002430 8 6 0 0.688484 0.077999 0.004350 9 1 0 1.305333 0.965735 0.003805 10 1 0 1.188416 -0.828920 0.004883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458371 0.000000 3 H 1.093061 2.172033 0.000000 4 H 2.176658 1.095474 2.420756 0.000000 5 C 2.474984 1.337512 3.407056 2.103047 0.000000 6 H 3.455049 2.112634 4.283297 2.439955 1.076975 7 H 2.752235 2.117877 3.820102 3.078733 1.078175 8 C 1.332811 2.472610 2.097709 3.407816 2.973880 9 H 2.106138 2.735203 3.069509 3.806661 2.714129 10 H 2.081378 3.418764 2.426728 4.255828 4.008978 6 7 8 9 10 6 H 0.000000 7 H 1.829210 0.000000 8 C 4.049840 2.734012 0.000000 9 H 3.751556 2.103366 1.081008 0.000000 10 H 5.084432 3.727566 1.035584 1.798460 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 0.732462 0.581950 0.000007 2 6 0 -0.725905 0.585226 -0.000071 3 1 0 1.213319 1.563560 0.000148 4 1 0 -1.207431 1.569195 0.000036 5 6 0 -1.485992 -0.515322 0.000025 6 1 0 -2.561570 -0.460506 0.000078 7 1 0 -1.060612 -1.506035 0.000048 8 6 0 1.487888 -0.516102 -0.000012 9 1 0 1.042749 -1.501206 -0.000083 10 1 0 2.522826 -0.479526 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6336983 6.0139147 4.6566760 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 71.0180581383 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000001 0.000000 0.003410 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.486115425969E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 -0.005460601 -0.005555735 0.000005153 2 6 -0.004924948 0.006139556 -0.000023388 3 1 -0.002908539 0.000281482 0.000002439 4 1 0.000599137 -0.002586033 0.000009951 5 6 -0.002299920 -0.004121081 0.000007522 6 1 0.001884236 0.003040496 -0.000001388 7 1 0.001016991 0.003933685 -0.000001959 8 6 -0.007064694 0.018452269 -0.000013055 9 1 0.004618937 -0.000807751 0.000002806 10 1 0.014539400 -0.018776887 0.000011921 ------------------------------------------------------------------- Cartesian Forces: Max 0.018776887 RMS 0.006234701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023462928 RMS 0.005264734 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= -1.03D-02 DEPred=-1.08D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 8.4853D-01 6.6686D-01 Trust test= 9.59D-01 RLast= 2.22D-01 DXMaxT set to 6.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01167 0.02157 0.02427 Eigenvalues --- 0.02681 0.02681 0.13673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16181 0.21688 0.22240 Eigenvalues --- 0.33607 0.33724 0.36245 0.37230 0.37260 Eigenvalues --- 0.40116 0.48599 0.54828 0.69393 RFO step: Lambda=-2.33667287D-03 EMin= 2.36824126D-03 Quartic linear search produced a step of 0.18105. Iteration 1 RMS(Cart)= 0.05242775 RMS(Int)= 0.00066385 Iteration 2 RMS(Cart)= 0.00078091 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75592 0.00741 0.01039 0.01972 0.03010 2.78602 R2 2.06559 0.00135 0.00095 0.00205 0.00299 2.06858 R3 2.51865 0.01214 -0.02265 0.03243 0.00978 2.52843 R4 2.07014 -0.00038 -0.00055 -0.00147 -0.00202 2.06812 R5 2.52753 0.00285 -0.00592 0.00870 0.00279 2.53032 R6 2.03519 0.00148 0.00124 0.00446 0.00571 2.04089 R7 2.03746 0.00153 0.00116 0.00496 0.00613 2.04358 R8 2.04281 0.00197 0.00366 0.00405 0.00771 2.05052 R9 1.95697 0.02346 0.01998 0.04220 0.06218 2.01915 A1 2.02406 -0.00438 -0.01202 -0.01993 -0.03195 1.99211 A2 2.17565 0.00340 0.00721 0.01675 0.02397 2.19962 A3 2.08348 0.00098 0.00481 0.00318 0.00798 2.09146 A4 2.02815 -0.00451 -0.00536 -0.02771 -0.03307 1.99508 A5 2.17297 0.00357 0.00339 0.02164 0.02504 2.19801 A6 2.08206 0.00093 0.00197 0.00607 0.00804 2.09010 A7 2.12430 0.00186 0.00340 0.01118 0.01458 2.13888 A8 2.13161 0.00290 0.00308 0.01977 0.02285 2.15446 A9 2.02728 -0.00477 -0.00648 -0.03095 -0.03743 1.98985 A10 2.11458 0.00340 0.00553 0.01913 0.02466 2.13923 A11 2.13808 0.00189 0.00658 0.00895 0.01553 2.15360 A12 2.03053 -0.00529 -0.01211 -0.02808 -0.04018 1.99035 D1 -0.00002 0.00000 0.00001 0.00006 0.00007 0.00005 D2 -3.14135 0.00000 -0.00001 -0.00019 -0.00020 -3.14155 D3 3.14151 0.00001 0.00001 0.00021 0.00022 -3.14145 D4 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D5 -0.00001 0.00000 0.00002 0.00022 0.00024 0.00023 D6 -3.14155 0.00000 0.00003 -0.00052 -0.00050 3.14114 D7 3.14152 0.00000 0.00002 0.00038 0.00039 -3.14127 D8 -0.00003 0.00000 0.00003 -0.00037 -0.00034 -0.00037 D9 3.14147 0.00000 0.00001 0.00016 0.00017 -3.14155 D10 -0.00013 0.00000 0.00001 0.00009 0.00011 -0.00003 D11 0.00014 0.00000 -0.00001 -0.00010 -0.00011 0.00003 D12 -3.14146 0.00000 -0.00001 -0.00017 -0.00017 3.14155 Item Value Threshold Converged? Maximum Force 0.023463 0.000450 NO RMS Force 0.005265 0.000300 NO Maximum Displacement 0.153714 0.001800 NO RMS Displacement 0.052682 0.001200 NO Predicted change in Energy=-1.528536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630857 0.164113 0.004129 2 6 0 -1.390133 1.427862 0.003373 3 1 0 -1.256570 -0.734069 0.004751 4 1 0 -2.477088 1.300398 0.003587 5 6 0 -0.865539 2.659806 0.002500 6 1 0 -1.475477 3.551076 0.002015 7 1 0 0.198193 2.854575 0.002284 8 6 0 0.701975 0.046786 0.004201 9 1 0 1.364033 0.906490 0.003901 10 1 0 1.209544 -0.893446 0.005171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474301 0.000000 3 H 1.094645 2.166053 0.000000 4 H 2.167882 1.094403 2.372492 0.000000 5 C 2.506703 1.338987 3.416328 2.108336 0.000000 6 H 3.490688 2.124929 4.290733 2.463489 1.079994 7 H 2.815299 2.135015 3.872300 3.093961 1.081417 8 C 1.337986 2.506848 2.108467 3.417307 3.047126 9 H 2.128546 2.803080 3.091762 3.861265 2.836390 10 H 2.122618 3.485225 2.471259 4.290013 4.114800 6 7 8 9 10 6 H 0.000000 7 H 1.812812 0.000000 8 C 4.125694 2.852627 0.000000 9 H 3.880290 2.270290 1.085086 0.000000 10 H 5.192603 3.882074 1.068486 1.806554 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 0.737959 0.574551 0.000054 2 6 0 -0.736342 0.574961 -0.000029 3 1 0 1.185897 1.573350 0.000032 4 1 0 -1.186595 1.572453 -0.000155 5 6 0 -1.522478 -0.508956 0.000021 6 1 0 -2.600567 -0.444838 -0.000084 7 1 0 -1.141881 -1.521185 0.000105 8 6 0 1.524648 -0.507726 0.000055 9 1 0 1.128406 -1.517877 -0.000219 10 1 0 2.592017 -0.458877 -0.000290 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9084311 5.7578610 4.5146074 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 70.5820801694 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000714 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.471406641206E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 0.000218162 0.002385995 -0.000003026 2 6 0.004056895 0.000623838 -0.000006598 3 1 -0.000590284 0.000305243 -0.000004744 4 1 0.000066640 -0.000850272 -0.000000069 5 6 -0.000470071 -0.006457277 0.000009644 6 1 0.000754188 0.000414666 -0.000001985 7 1 -0.000752133 0.000564102 -0.000002821 8 6 -0.006156150 0.009558656 0.000041054 9 1 0.000077522 -0.002061969 -0.000015991 10 1 0.002795232 -0.004482981 -0.000015464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558656 RMS 0.002761255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006772813 RMS 0.002100704 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-03 DEPred=-1.53D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.1215D+00 3.4288D-01 Trust test= 9.62D-01 RLast= 1.14D-01 DXMaxT set to 6.67D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01148 0.02157 0.02432 Eigenvalues --- 0.02681 0.02681 0.11323 0.16000 0.16000 Eigenvalues --- 0.16002 0.16090 0.16169 0.22072 0.24535 Eigenvalues --- 0.33393 0.33729 0.35715 0.37247 0.37295 Eigenvalues --- 0.38103 0.49916 0.58797 0.63246 RFO step: Lambda=-4.36310846D-04 EMin= 2.36824148D-03 Quartic linear search produced a step of 0.02276. Iteration 1 RMS(Cart)= 0.01202769 RMS(Int)= 0.00006255 Iteration 2 RMS(Cart)= 0.00006321 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78602 -0.00677 0.00069 -0.00962 -0.00893 2.77709 R2 2.06858 0.00009 0.00007 0.00070 0.00077 2.06935 R3 2.52843 -0.00354 0.00022 -0.01345 -0.01323 2.51520 R4 2.06812 0.00003 -0.00005 -0.00026 -0.00031 2.06781 R5 2.53032 -0.00522 0.00006 -0.01010 -0.01003 2.52029 R6 2.04089 -0.00008 0.00013 0.00075 0.00088 2.04177 R7 2.04358 -0.00064 0.00014 -0.00074 -0.00060 2.04298 R8 2.05052 -0.00159 0.00018 -0.00310 -0.00292 2.04759 R9 2.01915 0.00527 0.00142 0.02069 0.02211 2.04125 A1 1.99211 0.00070 -0.00073 -0.00350 -0.00423 1.98788 A2 2.19962 -0.00276 0.00055 -0.00918 -0.00863 2.19099 A3 2.09146 0.00206 0.00018 0.01268 0.01286 2.10432 A4 1.99508 0.00038 -0.00075 -0.00504 -0.00580 1.98928 A5 2.19801 -0.00253 0.00057 -0.00812 -0.00755 2.19046 A6 2.09010 0.00215 0.00018 0.01316 0.01334 2.10344 A7 2.13888 0.00070 0.00033 0.00694 0.00727 2.14615 A8 2.15446 0.00036 0.00052 0.00588 0.00640 2.16086 A9 1.98985 -0.00105 -0.00085 -0.01281 -0.01367 1.97618 A10 2.13923 0.00158 0.00056 0.01454 0.01509 2.15432 A11 2.15360 -0.00046 0.00035 -0.00032 0.00002 2.15362 A12 1.99035 -0.00112 -0.00091 -0.01422 -0.01515 1.97519 D1 0.00005 0.00000 0.00000 0.00023 0.00023 0.00029 D2 -3.14155 0.00000 0.00000 0.00022 0.00022 -3.14134 D3 -3.14145 0.00000 0.00001 -0.00019 -0.00019 3.14155 D4 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00008 D5 0.00023 -0.00001 0.00001 -0.00531 -0.00530 -0.00507 D6 3.14114 0.00002 -0.00001 0.00657 0.00656 -3.13549 D7 -3.14127 -0.00002 0.00001 -0.00576 -0.00575 3.13617 D8 -0.00037 0.00001 -0.00001 0.00612 0.00612 0.00575 D9 -3.14155 0.00000 0.00000 -0.00005 -0.00004 -3.14159 D10 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D11 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D12 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 Item Value Threshold Converged? Maximum Force 0.006773 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.030960 0.001800 NO RMS Displacement 0.012041 0.001200 NO Predicted change in Energy=-2.187708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634500 0.165773 0.005414 2 6 0 -1.392304 1.424889 0.003325 3 1 0 -1.263554 -0.730568 0.005333 4 1 0 -2.478236 1.290315 0.002271 5 6 0 -0.861481 2.648376 0.002718 6 1 0 -1.459094 3.548515 0.001165 7 1 0 0.202013 2.842680 0.003667 8 6 0 0.692395 0.061522 0.006921 9 1 0 1.358388 0.916209 0.002164 10 1 0 1.214455 -0.884120 0.002934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469573 0.000000 3 H 1.095051 2.159299 0.000000 4 H 2.159623 1.094240 2.357845 0.000000 5 C 2.492960 1.333677 3.402783 2.111451 0.000000 6 H 3.481798 2.124678 4.283550 2.477523 1.080460 7 H 2.804565 2.133537 3.862122 3.097349 1.081099 8 C 1.330985 2.490934 2.110248 3.400420 3.017676 9 H 2.129499 2.797331 3.096201 3.854820 2.815710 10 H 2.126244 3.482343 2.482763 4.285340 4.097321 6 7 8 9 10 6 H 0.000000 7 H 1.804851 0.000000 8 C 4.097324 2.824062 0.000000 9 H 3.855806 2.246885 1.083540 0.000000 10 H 5.176497 3.861875 1.080185 1.806074 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 0.735793 0.575532 -0.000332 2 6 0 -0.733779 0.576744 0.000251 3 1 0 1.180215 1.576344 0.000322 4 1 0 -1.177630 1.576922 0.000970 5 6 0 -1.509222 -0.508329 -0.000064 6 1 0 -2.588582 -0.459579 0.000390 7 1 0 -1.128128 -1.520031 -0.000742 8 6 0 1.508453 -0.508219 -0.001176 9 1 0 1.118754 -1.519246 0.003062 10 1 0 2.587906 -0.468773 0.003921 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8368053 5.8462846 4.5653628 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 70.7083114958 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000081 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469565941878E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.005867125 0.000233999 0.000090131 2 6 -0.000400694 -0.002191116 0.000067318 3 1 0.000219743 -0.000301061 0.000057252 4 1 -0.000376801 0.000310280 -0.000003802 5 6 0.000911875 0.001454385 -0.000008595 6 1 0.000139846 0.000145640 -0.000002596 7 1 -0.000156524 0.000068832 0.000007481 8 6 0.005782585 0.001384119 -0.000803146 9 1 -0.000182358 -0.001051871 0.000292998 10 1 -0.000070548 -0.000053209 0.000302960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867125 RMS 0.001634765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005490597 RMS 0.001069668 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-04 DEPred=-2.19D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.1215D+00 1.4263D-01 Trust test= 8.41D-01 RLast= 4.75D-02 DXMaxT set to 6.67D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00242 0.01140 0.02157 0.02435 Eigenvalues --- 0.02681 0.02681 0.11350 0.16000 0.16002 Eigenvalues --- 0.16033 0.16112 0.16626 0.22023 0.23470 Eigenvalues --- 0.33681 0.33758 0.36211 0.37230 0.37251 Eigenvalues --- 0.38574 0.47141 0.53456 0.74651 RFO step: Lambda=-1.28781372D-04 EMin= 2.36822482D-03 Quartic linear search produced a step of -0.13772. Iteration 1 RMS(Cart)= 0.02146788 RMS(Int)= 0.00144086 Iteration 2 RMS(Cart)= 0.00103858 RMS(Int)= 0.00102410 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00102410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77709 -0.00024 0.00123 -0.00364 -0.00241 2.77468 R2 2.06935 0.00012 -0.00011 0.00007 -0.00003 2.06931 R3 2.51520 0.00549 0.00182 0.00433 0.00615 2.52135 R4 2.06781 0.00034 0.00004 0.00066 0.00070 2.06851 R5 2.52029 0.00189 0.00138 -0.00091 0.00047 2.52075 R6 2.04177 0.00004 -0.00012 0.00042 0.00029 2.04207 R7 2.04298 -0.00014 0.00008 -0.00052 -0.00044 2.04254 R8 2.04759 -0.00094 0.00040 -0.00353 -0.00313 2.04447 R9 2.04125 0.00001 -0.00304 0.00790 0.00485 2.04611 A1 1.98788 0.00068 0.00058 0.00261 0.00319 1.99107 A2 2.19099 -0.00063 0.00119 -0.00531 -0.00413 2.18686 A3 2.10432 -0.00005 -0.00177 0.00270 0.00093 2.10526 A4 1.98928 0.00069 0.00080 0.00067 0.00146 1.99075 A5 2.19046 -0.00065 0.00104 -0.00428 -0.00324 2.18721 A6 2.10344 -0.00004 -0.00184 0.00362 0.00178 2.10522 A7 2.14615 0.00020 -0.00100 0.00370 0.00270 2.14885 A8 2.16086 0.00000 -0.00088 0.00266 0.00178 2.16263 A9 1.97618 -0.00020 0.00188 -0.00636 -0.00448 1.97170 A10 2.15432 0.00075 -0.00208 0.00916 0.00371 2.15803 A11 2.15362 -0.00046 0.00000 -0.00241 -0.00579 2.14784 A12 1.97519 -0.00028 0.00209 -0.00538 -0.00670 1.96850 D1 0.00029 -0.00003 -0.00003 -0.00205 -0.00208 -0.00179 D2 -3.14134 -0.00003 -0.00003 -0.00193 -0.00197 3.13988 D3 3.14155 0.00002 0.00003 0.00167 0.00170 -3.13994 D4 -0.00008 0.00003 0.00003 0.00178 0.00181 0.00173 D5 -0.00507 0.00022 0.00073 0.07735 0.07788 0.07281 D6 -3.13549 -0.00029 -0.00090 -0.08535 -0.08606 3.06164 D7 3.13617 0.00027 0.00079 0.08130 0.08189 -3.06513 D8 0.00575 -0.00023 -0.00084 -0.08140 -0.08205 -0.07630 D9 -3.14159 0.00000 0.00001 -0.00015 -0.00014 3.14145 D10 0.00006 -0.00001 -0.00001 -0.00023 -0.00024 -0.00018 D11 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00005 D12 -3.14157 0.00000 -0.00001 -0.00011 -0.00012 3.14150 Item Value Threshold Converged? Maximum Force 0.005491 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.070903 0.001800 NO RMS Displacement 0.021463 0.001200 NO Predicted change in Energy=-6.924091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637799 0.165429 -0.011330 2 6 0 -1.395027 1.423309 0.004421 3 1 0 -1.263753 -0.733015 -0.002582 4 1 0 -2.481373 1.290080 0.020952 5 6 0 -0.860370 2.645388 -0.000188 6 1 0 -1.452761 3.549080 0.011760 7 1 0 0.203024 2.838283 -0.016094 8 6 0 0.692641 0.066651 -0.030600 9 1 0 1.357833 0.917801 0.028878 10 1 0 1.215666 -0.879414 0.030695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 H 1.095033 2.160327 0.000000 4 H 2.159780 1.094610 2.361370 0.000000 5 C 2.489952 1.333925 3.402401 2.113044 0.000000 6 H 3.480488 2.126568 4.286289 2.482178 1.080615 7 H 2.801991 2.134558 3.860801 3.099079 1.080865 8 C 1.334241 2.490000 2.113701 3.402029 3.010424 9 H 2.133127 2.798995 3.098209 3.857222 2.811731 10 H 2.128097 3.481227 2.483961 4.286595 4.090857 6 7 8 9 10 6 H 0.000000 7 H 1.802119 0.000000 8 C 4.090459 2.814583 0.000000 9 H 3.850112 2.241396 1.081884 0.000000 10 H 5.170341 3.853428 1.082752 1.802830 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 0.734282 0.578589 0.004438 2 6 0 -0.733995 0.578549 -0.003665 3 1 0 1.181084 1.578292 -0.003149 4 1 0 -1.180259 1.578002 -0.014386 5 6 0 -1.505168 -0.509855 0.001163 6 1 0 -2.584972 -0.468435 -0.005016 7 1 0 -1.121863 -1.520419 0.011548 8 6 0 1.505219 -0.510321 0.015894 9 1 0 1.118817 -1.519007 -0.045091 10 1 0 2.585165 -0.470204 -0.050888 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7179798 5.8678142 4.5733640 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 70.7095587346 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000306 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.474537522495E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.001323892 -0.000294693 -0.001389497 2 6 -0.000697761 -0.001411835 -0.000758583 3 1 0.000446011 -0.000125179 -0.000801169 4 1 -0.000129288 0.000450518 0.000036586 5 6 0.000496871 0.001776190 0.000050921 6 1 -0.000087758 -0.000101084 0.000044873 7 1 0.000025495 -0.000156962 -0.000086395 8 6 0.001970317 -0.000661845 0.011037884 9 1 -0.000099179 -0.000183934 -0.004016477 10 1 -0.000600816 0.000708823 -0.004118143 ------------------------------------------------------------------- Cartesian Forces: Max 0.011037884 RMS 0.002391050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003852697 RMS 0.001297804 Search for a local minimum. Step number 6 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 4 6 5 DE= 4.97D-04 DEPred=-6.92D-05 R=-7.18D+00 Trust test=-7.18D+00 RLast= 1.65D-01 DXMaxT set to 3.33D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89144. Iteration 1 RMS(Cart)= 0.01914278 RMS(Int)= 0.00081230 Iteration 2 RMS(Cart)= 0.00082377 RMS(Int)= 0.00009891 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00009891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77468 0.00067 0.00214 0.00000 0.00214 2.77683 R2 2.06931 -0.00016 0.00003 0.00000 0.00003 2.06934 R3 2.52135 0.00123 -0.00549 0.00000 -0.00549 2.51586 R4 2.06851 0.00007 -0.00062 0.00000 -0.00062 2.06789 R5 2.52075 0.00157 -0.00042 0.00000 -0.00042 2.52034 R6 2.04207 -0.00004 -0.00026 0.00000 -0.00026 2.04180 R7 2.04254 0.00000 0.00039 0.00000 0.00039 2.04293 R8 2.04447 -0.00043 0.00279 0.00000 0.00279 2.04725 R9 2.04611 -0.00114 -0.00432 0.00000 -0.00432 2.04178 A1 1.99107 0.00043 -0.00284 0.00000 -0.00284 1.98822 A2 2.18686 0.00006 0.00368 0.00000 0.00368 2.19054 A3 2.10526 -0.00049 -0.00083 0.00000 -0.00083 2.10443 A4 1.99075 0.00048 -0.00130 0.00000 -0.00130 1.98944 A5 2.18721 -0.00001 0.00289 0.00000 0.00289 2.19011 A6 2.10522 -0.00048 -0.00159 0.00000 -0.00159 2.10364 A7 2.14885 -0.00007 -0.00241 0.00000 -0.00241 2.14644 A8 2.16263 -0.00013 -0.00158 0.00000 -0.00158 2.16105 A9 1.97170 0.00020 0.00399 0.00000 0.00399 1.97569 A10 2.15803 0.00058 -0.00330 0.00000 -0.00298 2.15505 A11 2.14784 0.00015 0.00516 0.00000 0.00549 2.15332 A12 1.96850 0.00007 0.00597 0.00000 0.00630 1.97479 D1 -0.00179 0.00042 0.00186 0.00000 0.00186 0.00006 D2 3.13988 0.00038 0.00175 0.00000 0.00175 -3.14155 D3 -3.13994 -0.00028 -0.00151 0.00000 -0.00151 -3.14145 D4 0.00173 -0.00032 -0.00161 0.00000 -0.00161 0.00012 D5 0.07281 -0.00302 -0.06943 0.00000 -0.06943 0.00339 D6 3.06164 0.00385 0.07671 0.00000 0.07671 3.13835 D7 -3.06513 -0.00376 -0.07300 0.00000 -0.07300 -3.13813 D8 -0.07630 0.00311 0.07314 0.00000 0.07314 -0.00316 D9 3.14145 0.00006 0.00013 0.00000 0.00013 3.14158 D10 -0.00018 0.00009 0.00022 0.00000 0.00022 0.00003 D11 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00003 D12 3.14150 0.00005 0.00011 0.00000 0.00011 -3.14158 Item Value Threshold Converged? Maximum Force 0.003853 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.063209 0.001800 NO RMS Displacement 0.019137 0.001200 NO Predicted change in Energy=-6.220769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634904 0.165741 0.003598 2 6 0 -1.392645 1.424735 0.003442 3 1 0 -1.263641 -0.730819 0.004489 4 1 0 -2.478638 1.290324 0.004299 5 6 0 -0.861388 2.648063 0.002398 6 1 0 -1.458436 3.548599 0.002314 7 1 0 0.202111 2.842198 0.001514 8 6 0 0.692391 0.062063 0.002849 9 1 0 1.358507 0.916437 0.005092 10 1 0 1.214726 -0.883748 0.005917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469435 0.000000 3 H 1.095049 2.159411 0.000000 4 H 2.159640 1.094280 2.358228 0.000000 5 C 2.492633 1.333704 3.402743 2.111624 0.000000 6 H 3.481657 2.124883 4.283850 2.478028 1.080477 7 H 2.804286 2.133648 3.861980 3.097537 1.081073 8 C 1.331338 2.490834 2.110623 3.400596 3.016891 9 H 2.130078 2.797715 3.096629 3.855318 2.815399 10 H 2.126632 3.482454 2.483082 4.285736 4.096823 6 7 8 9 10 6 H 0.000000 7 H 1.804554 0.000000 8 C 4.096583 2.823035 0.000000 9 H 3.855314 2.246290 1.083361 0.000000 10 H 5.176051 3.861099 1.080464 1.805918 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 0.735604 0.575894 0.000184 2 6 0 -0.733831 0.576936 -0.000173 3 1 0 1.180256 1.576602 -0.000065 4 1 0 -1.177972 1.577029 -0.000699 5 6 0 -1.508781 -0.508522 0.000072 6 1 0 -2.588194 -0.460591 -0.000197 7 1 0 -1.127418 -1.520095 0.000598 8 6 0 1.508109 -0.508401 0.000676 9 1 0 1.118871 -1.519418 -0.002194 10 1 0 2.587850 -0.468971 -0.001995 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8237635 5.8485609 4.5661218 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 70.7080953128 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 0.000262 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469490762655E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-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 -0.005335257 0.000171372 -0.000065848 2 6 -0.000428836 -0.002106695 -0.000022309 3 1 0.000248024 -0.000281384 -0.000036642 4 1 -0.000349756 0.000325341 0.000000870 5 6 0.000867037 0.001489124 -0.000002894 6 1 0.000115516 0.000118379 0.000002238 7 1 -0.000137458 0.000044268 -0.000002287 8 6 0.005380098 0.001161909 0.000477989 9 1 -0.000204321 -0.000979861 -0.000179349 10 1 -0.000155046 0.000057547 -0.000171766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005380098 RMS 0.001506915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986753 RMS 0.000979380 Search for a local minimum. Step number 7 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 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01115 0.02156 0.02434 0.02680 Eigenvalues --- 0.02681 0.04558 0.11034 0.14575 0.16000 Eigenvalues --- 0.16002 0.16065 0.16108 0.21559 0.22535 Eigenvalues --- 0.33559 0.33696 0.35330 0.36687 0.37251 Eigenvalues --- 0.38475 0.46576 0.54532 0.71692 RFO step: Lambda=-8.01565682D-05 EMin= 2.36782289D-03 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00561932 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77683 -0.00015 0.00000 -0.00250 -0.00250 2.77433 R2 2.06934 0.00009 0.00000 -0.00047 -0.00047 2.06887 R3 2.51586 0.00499 0.00000 0.00963 0.00963 2.52550 R4 2.06789 0.00031 0.00000 0.00115 0.00115 2.06904 R5 2.52034 0.00185 0.00000 0.00274 0.00274 2.52308 R6 2.04180 0.00003 0.00000 0.00003 0.00003 2.04184 R7 2.04293 -0.00013 0.00000 -0.00073 -0.00073 2.04220 R8 2.04725 -0.00090 0.00000 -0.00438 -0.00438 2.04288 R9 2.04178 -0.00013 0.00000 0.00021 0.00021 2.04199 A1 1.98822 0.00066 0.00000 0.00704 0.00704 1.99527 A2 2.19054 -0.00056 0.00000 -0.00500 -0.00500 2.18554 A3 2.10443 -0.00010 0.00000 -0.00205 -0.00205 2.10238 A4 1.98944 0.00067 0.00000 0.00472 0.00472 1.99417 A5 2.19011 -0.00058 0.00000 -0.00390 -0.00390 2.18620 A6 2.10364 -0.00009 0.00000 -0.00082 -0.00082 2.10282 A7 2.14644 0.00017 0.00000 0.00183 0.00183 2.14827 A8 2.16105 -0.00002 0.00000 0.00037 0.00037 2.16142 A9 1.97569 -0.00016 0.00000 -0.00220 -0.00220 1.97349 A10 2.15505 0.00068 0.00000 0.00549 0.00549 2.16054 A11 2.15332 -0.00045 0.00000 -0.00496 -0.00497 2.14835 A12 1.97479 -0.00023 0.00000 -0.00049 -0.00050 1.97429 D1 0.00006 0.00002 0.00000 -0.00005 -0.00005 0.00001 D2 -3.14155 0.00002 0.00000 0.00000 0.00000 -3.14155 D3 -3.14145 -0.00001 0.00000 0.00003 0.00003 -3.14143 D4 0.00012 -0.00001 0.00000 0.00008 0.00008 0.00020 D5 0.00339 -0.00014 0.00000 -0.00620 -0.00620 -0.00282 D6 3.13835 0.00016 0.00000 0.00235 0.00235 3.14070 D7 -3.13813 -0.00017 0.00000 -0.00612 -0.00612 3.13894 D8 -0.00316 0.00013 0.00000 0.00243 0.00243 -0.00073 D9 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D10 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D11 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.012511 0.001800 NO RMS Displacement 0.005628 0.001200 NO Predicted change in Energy=-4.009810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639509 0.164834 0.004183 2 6 0 -1.396563 1.422695 0.003352 3 1 0 -1.261775 -0.735924 0.004521 4 1 0 -2.483782 1.293348 0.003191 5 6 0 -0.859947 2.645268 0.002780 6 1 0 -1.451829 3.549228 0.002153 7 1 0 0.203851 2.835577 0.002902 8 6 0 0.693372 0.067415 0.004696 9 1 0 1.358482 0.919635 0.002019 10 1 0 1.215782 -0.878486 0.006113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468110 0.000000 3 H 1.094798 2.162824 0.000000 4 H 2.162149 1.094886 2.368808 0.000000 5 C 2.490211 1.335156 3.404987 2.112943 0.000000 6 H 3.480515 2.127250 4.289365 2.480709 1.080494 7 H 2.800737 2.134844 3.860529 3.098684 1.080686 8 C 1.336437 2.490907 2.113754 3.405470 3.009673 9 H 2.135813 2.800597 3.099456 3.860396 2.810558 10 H 2.128527 3.481349 2.481656 4.289948 4.089683 6 7 8 9 10 6 H 0.000000 7 H 1.802935 0.000000 8 C 4.089611 2.811113 0.000000 9 H 3.848715 2.236964 1.081044 0.000000 10 H 5.169218 3.849452 1.080575 1.803779 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 0.733768 0.580302 0.000100 2 6 0 -0.734342 0.579542 0.000038 3 1 0 1.184130 1.578177 0.000272 4 1 0 -1.184677 1.577527 0.000164 5 6 0 -1.504551 -0.511064 -0.000117 6 1 0 -2.584289 -0.470645 -0.000136 7 1 0 -1.118519 -1.520451 -0.000244 8 6 0 1.505122 -0.511062 -0.000204 9 1 0 1.118445 -1.520583 0.001998 10 1 0 2.584929 -0.470329 -0.000956 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6682556 5.8700164 4.5716244 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 70.6993228260 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000428 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469171688547E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.001567367 -0.000275150 0.000037485 2 6 -0.000201640 -0.000157312 -0.000040349 3 1 0.000235287 0.000089259 0.000043159 4 1 0.000131502 0.000188618 0.000002154 5 6 -0.000090246 0.000303519 0.000001158 6 1 -0.000036184 -0.000096869 0.000003241 7 1 0.000042511 -0.000053879 -0.000000286 8 6 -0.001295455 0.000015254 -0.000146126 9 1 -0.000159839 -0.000141142 0.000091283 10 1 -0.000193303 0.000127702 0.000008281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567367 RMS 0.000393356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644361 RMS 0.000310210 Search for a local minimum. Step number 8 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 6 5 7 8 DE= -3.19D-05 DEPred=-4.01D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.6076D-01 5.9668D-02 Trust test= 7.96D-01 RLast= 1.99D-02 DXMaxT set to 3.33D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00238 0.01119 0.02156 0.02434 0.02680 Eigenvalues --- 0.02681 0.04611 0.10858 0.13674 0.16006 Eigenvalues --- 0.16009 0.16085 0.16171 0.22020 0.22782 Eigenvalues --- 0.33520 0.33750 0.35014 0.36775 0.37256 Eigenvalues --- 0.38649 0.47747 0.58880 0.79727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.97764694D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83334 0.16666 Iteration 1 RMS(Cart)= 0.00492459 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77433 0.00024 0.00042 0.00004 0.00046 2.77478 R2 2.06887 -0.00021 0.00008 -0.00040 -0.00032 2.06855 R3 2.52550 -0.00164 -0.00161 -0.00038 -0.00198 2.52352 R4 2.06904 -0.00015 -0.00019 -0.00015 -0.00034 2.06870 R5 2.52308 0.00011 -0.00046 0.00083 0.00037 2.52345 R6 2.04184 -0.00006 -0.00001 -0.00013 -0.00014 2.04170 R7 2.04220 0.00003 0.00012 -0.00005 0.00007 2.04227 R8 2.04288 -0.00021 0.00073 -0.00104 -0.00031 2.04257 R9 2.04199 -0.00021 -0.00004 -0.00047 -0.00050 2.04149 A1 1.99527 0.00005 -0.00117 0.00124 0.00006 1.99533 A2 2.18554 0.00019 0.00083 -0.00007 0.00077 2.18631 A3 2.10238 -0.00024 0.00034 -0.00117 -0.00083 2.10155 A4 1.99417 0.00011 -0.00079 0.00156 0.00077 1.99494 A5 2.18620 0.00015 0.00065 -0.00030 0.00035 2.18655 A6 2.10282 -0.00025 0.00014 -0.00125 -0.00112 2.10170 A7 2.14827 -0.00007 -0.00030 -0.00010 -0.00041 2.14786 A8 2.16142 -0.00003 -0.00006 -0.00019 -0.00026 2.16117 A9 1.97349 0.00010 0.00037 0.00030 0.00066 1.97416 A10 2.16054 0.00002 -0.00091 0.00114 0.00023 2.16076 A11 2.14835 -0.00012 0.00083 -0.00126 -0.00043 2.14793 A12 1.97429 0.00010 0.00008 0.00012 0.00020 1.97450 D1 0.00001 0.00000 0.00001 0.00024 0.00025 0.00026 D2 -3.14155 0.00000 0.00000 0.00009 0.00009 -3.14146 D3 -3.14143 0.00000 0.00000 -0.00011 -0.00012 -3.14155 D4 0.00020 0.00000 -0.00001 -0.00026 -0.00027 -0.00008 D5 -0.00282 0.00008 0.00103 0.01222 0.01326 0.01044 D6 3.14070 -0.00001 -0.00039 0.01156 0.01117 -3.13131 D7 3.13894 0.00008 0.00102 0.01185 0.01287 -3.13137 D8 -0.00073 -0.00001 -0.00040 0.01119 0.01079 0.01006 D9 3.14157 0.00001 0.00000 0.00018 0.00018 -3.14144 D10 -0.00003 0.00000 0.00001 0.00010 0.00011 0.00008 D11 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D12 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.019674 0.001800 NO RMS Displacement 0.004925 0.001200 NO Predicted change in Energy=-3.250250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638637 0.164916 0.005261 2 6 0 -1.396181 1.422764 0.003508 3 1 0 -1.260487 -0.735922 0.006857 4 1 0 -2.483284 1.293961 0.004285 5 6 0 -0.860265 2.645857 0.001286 6 1 0 -1.453051 3.549135 0.000187 7 1 0 0.203497 2.836577 0.000468 8 6 0 0.693152 0.066939 0.004796 9 1 0 1.358759 0.918532 0.012430 10 1 0 1.214578 -0.879168 -0.003168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468352 0.000000 3 H 1.094628 2.162950 0.000000 4 H 2.162745 1.094707 2.369739 0.000000 5 C 2.490823 1.335352 3.405383 2.112302 0.000000 6 H 3.480838 2.127134 4.289387 2.479356 1.080420 7 H 2.801247 2.134911 3.860834 3.098140 1.080725 8 C 1.335388 2.490698 2.112178 3.405191 3.010637 9 H 2.134849 2.800718 3.098015 3.860350 2.812088 10 H 2.127108 3.480661 2.479227 4.289140 4.090329 6 7 8 9 10 6 H 0.000000 7 H 1.803300 0.000000 8 C 4.090464 2.812592 0.000000 9 H 3.850519 2.239121 1.080880 0.000000 10 H 5.169732 3.850852 1.080309 1.803541 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 0.734241 0.579491 -0.000549 2 6 0 -0.734112 0.579451 -0.000120 3 1 0 1.185087 1.576961 -0.001089 4 1 0 -1.184652 1.577146 -0.000653 5 6 0 -1.505347 -0.510669 0.000696 6 1 0 -2.584960 -0.468909 0.000849 7 1 0 -1.119888 -1.520316 0.001203 8 6 0 1.505290 -0.510805 -0.000100 9 1 0 1.119212 -1.520344 -0.008740 10 1 0 2.584766 -0.469344 0.008865 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6929095 5.8666828 4.5708196 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 70.7015866629 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469184833517E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.000137578 -0.000001447 -0.000037393 2 6 -0.000010787 0.000045706 0.000257204 3 1 0.000041451 0.000016529 -0.000219345 4 1 0.000060475 0.000064120 -0.000014808 5 6 -0.000077667 -0.000017403 -0.000001720 6 1 -0.000016376 -0.000054074 -0.000022612 7 1 0.000005418 -0.000030470 0.000002684 8 6 -0.000073779 0.000051143 0.000041504 9 1 -0.000043356 -0.000052534 -0.000240483 10 1 -0.000022957 -0.000021569 0.000234969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257204 RMS 0.000097680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208579 RMS 0.000085612 Search for a local minimum. Step number 9 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 6 5 7 8 9 DE= 1.31D-06 DEPred=-3.25D-06 R=-4.04D-01 Trust test=-4.04D-01 RLast= 2.43D-02 DXMaxT set to 1.67D-01 ITU= -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01113 0.01663 0.02157 0.02468 0.02680 Eigenvalues --- 0.02700 0.04493 0.08161 0.12050 0.15954 Eigenvalues --- 0.16010 0.16048 0.16088 0.21917 0.22861 Eigenvalues --- 0.32636 0.33680 0.34229 0.36763 0.37235 Eigenvalues --- 0.38681 0.47755 0.52674 0.75745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.41437149D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29095 0.58738 0.12167 Iteration 1 RMS(Cart)= 0.00480437 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77478 0.00003 -0.00002 0.00005 0.00002 2.77481 R2 2.06855 -0.00004 0.00029 -0.00067 -0.00038 2.06816 R3 2.52352 -0.00014 0.00023 -0.00110 -0.00086 2.52266 R4 2.06870 -0.00007 0.00010 -0.00033 -0.00023 2.06846 R5 2.52345 -0.00013 -0.00060 0.00109 0.00050 2.52395 R6 2.04170 -0.00004 0.00009 -0.00022 -0.00012 2.04158 R7 2.04227 0.00000 0.00004 -0.00006 -0.00003 2.04225 R8 2.04257 -0.00007 0.00075 -0.00178 -0.00102 2.04154 R9 2.04149 0.00001 0.00033 -0.00012 0.00021 2.04170 A1 1.99533 -0.00001 -0.00090 0.00178 0.00088 1.99621 A2 2.18631 0.00008 0.00007 -0.00004 0.00003 2.18633 A3 2.10155 -0.00006 0.00084 -0.00174 -0.00090 2.10065 A4 1.99494 0.00004 -0.00112 0.00241 0.00129 1.99623 A5 2.18655 0.00005 0.00023 -0.00048 -0.00025 2.18630 A6 2.10170 -0.00008 0.00089 -0.00193 -0.00104 2.10066 A7 2.14786 -0.00004 0.00007 -0.00006 0.00000 2.14786 A8 2.16117 -0.00001 0.00014 -0.00015 -0.00002 2.16115 A9 1.97416 0.00005 -0.00020 0.00022 0.00001 1.97417 A10 2.16076 0.00002 -0.00083 0.00228 0.00145 2.16222 A11 2.14793 -0.00004 0.00091 -0.00206 -0.00115 2.14678 A12 1.97450 0.00002 -0.00008 -0.00022 -0.00031 1.97419 D1 0.00026 -0.00002 -0.00017 0.00018 0.00001 0.00026 D2 -3.14146 0.00001 -0.00006 0.00022 0.00016 -3.14130 D3 -3.14155 -0.00001 0.00008 -0.00019 -0.00011 3.14153 D4 -0.00008 0.00002 0.00018 -0.00015 0.00004 -0.00004 D5 0.01044 -0.00021 -0.00865 -0.00285 -0.01150 -0.00106 D6 -3.13131 -0.00021 -0.00821 -0.00408 -0.01229 3.13958 D7 -3.13137 -0.00020 -0.00838 -0.00324 -0.01162 3.14019 D8 0.01006 -0.00020 -0.00794 -0.00447 -0.01242 -0.00236 D9 -3.14144 -0.00003 -0.00013 -0.00006 -0.00018 3.14156 D10 0.00008 -0.00002 -0.00007 0.00000 -0.00008 0.00001 D11 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 D12 3.14154 0.00001 0.00004 0.00004 0.00008 -3.14156 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.018599 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-5.057428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638413 0.164947 0.004095 2 6 0 -1.396370 1.422563 0.003418 3 1 0 -1.259066 -0.736472 0.004326 4 1 0 -2.483475 1.294827 0.003497 5 6 0 -0.860434 2.645936 0.002722 6 1 0 -1.453247 3.549121 0.002212 7 1 0 0.203304 2.836713 0.002579 8 6 0 0.692951 0.067401 0.004068 9 1 0 1.359208 0.917831 0.002588 10 1 0 1.213624 -0.879276 0.006404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468365 0.000000 3 H 1.094425 2.163396 0.000000 4 H 2.163535 1.094584 2.371783 0.000000 5 C 2.490904 1.335616 3.405817 2.111814 0.000000 6 H 3.480890 2.127319 4.289990 2.478550 1.080356 7 H 2.801218 2.135129 3.860851 3.097772 1.080710 8 C 1.334932 2.490326 2.111061 3.405327 3.010291 9 H 2.134789 2.801421 3.097108 3.861131 2.813034 10 H 2.126134 3.480020 2.476811 4.288971 4.090092 6 7 8 9 10 6 H 0.000000 7 H 1.803243 0.000000 8 C 4.090054 2.812267 0.000000 9 H 3.851440 2.240138 1.080339 0.000000 10 H 5.169422 3.850888 1.080418 1.802999 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 0.734406 0.579272 0.000058 2 6 0 -0.733959 0.579694 -0.000022 3 1 0 1.186358 1.576019 0.000393 4 1 0 -1.185424 1.576837 0.000001 5 6 0 -1.505415 -0.510593 -0.000088 6 1 0 -2.584961 -0.468769 -0.000120 7 1 0 -1.120008 -1.520244 -0.000084 8 6 0 1.504876 -0.510874 0.000117 9 1 0 1.120130 -1.520380 0.001061 10 1 0 2.584460 -0.468460 -0.001649 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6971150 5.8671442 4.5712913 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 70.7039412819 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469150391322E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000436162 0.000193212 -0.000034940 2 6 0.000140664 0.000411634 -0.000037520 3 1 -0.000139230 -0.000020114 0.000043556 4 1 0.000033018 -0.000065328 0.000003160 5 6 -0.000139923 -0.000315743 -0.000000480 6 1 -0.000033709 -0.000044144 0.000003744 7 1 0.000003244 -0.000036550 0.000000199 8 6 0.000455610 -0.000283366 0.000069626 9 1 0.000067520 0.000180583 0.000015712 10 1 0.000048968 -0.000020186 -0.000063058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455610 RMS 0.000173889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579553 RMS 0.000140254 Search for a local minimum. Step number 10 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 6 5 7 8 9 10 DE= -3.44D-06 DEPred=-5.06D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 2.8038D-01 7.2430D-02 Trust test= 6.81D-01 RLast= 2.41D-02 DXMaxT set to 1.67D-01 ITU= 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01123 0.01903 0.02158 0.02490 0.02680 Eigenvalues --- 0.02713 0.04517 0.10605 0.11852 0.15823 Eigenvalues --- 0.16010 0.16041 0.16117 0.21631 0.22709 Eigenvalues --- 0.32731 0.33632 0.34354 0.36789 0.37217 Eigenvalues --- 0.38680 0.47541 0.65151 0.77321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-9.30787168D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53193 0.14041 0.27248 0.05517 Iteration 1 RMS(Cart)= 0.00090979 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.00004 -0.00002 0.00005 0.00003 2.77484 R2 2.06816 0.00010 0.00031 -0.00005 0.00026 2.06843 R3 2.52266 0.00058 0.00052 0.00017 0.00069 2.52334 R4 2.06846 -0.00003 0.00016 -0.00016 0.00000 2.06846 R5 2.52395 -0.00043 -0.00051 -0.00019 -0.00070 2.52325 R6 2.04158 -0.00002 0.00010 -0.00010 0.00000 2.04158 R7 2.04225 0.00000 0.00003 0.00000 0.00003 2.04227 R8 2.04154 0.00018 0.00082 -0.00007 0.00075 2.04230 R9 2.04170 0.00004 0.00006 -0.00026 -0.00020 2.04149 A1 1.99621 -0.00015 -0.00082 -0.00006 -0.00088 1.99533 A2 2.18633 0.00008 0.00001 0.00037 0.00038 2.18671 A3 2.10065 0.00007 0.00081 -0.00030 0.00050 2.10115 A4 1.99623 -0.00010 -0.00112 0.00022 -0.00090 1.99533 A5 2.18630 0.00006 0.00022 0.00022 0.00044 2.18674 A6 2.10066 0.00004 0.00090 -0.00044 0.00046 2.10111 A7 2.14786 -0.00005 0.00003 -0.00031 -0.00028 2.14758 A8 2.16115 -0.00001 0.00007 -0.00017 -0.00010 2.16106 A9 1.97417 0.00006 -0.00010 0.00048 0.00038 1.97455 A10 2.16222 -0.00010 -0.00106 -0.00014 -0.00120 2.16102 A11 2.14678 0.00008 0.00095 -0.00015 0.00080 2.14758 A12 1.97419 0.00002 0.00010 0.00030 0.00040 1.97459 D1 0.00026 0.00000 -0.00008 -0.00018 -0.00026 0.00000 D2 -3.14130 0.00000 -0.00010 -0.00018 -0.00028 -3.14159 D3 3.14153 0.00000 0.00009 0.00018 0.00027 -3.14139 D4 -0.00004 0.00000 0.00007 0.00018 0.00025 0.00021 D5 -0.00106 0.00001 0.00138 -0.00043 0.00095 -0.00011 D6 3.13958 0.00005 0.00196 -0.00004 0.00193 3.14151 D7 3.14019 0.00002 0.00156 -0.00005 0.00151 -3.14148 D8 -0.00236 0.00006 0.00214 0.00034 0.00249 0.00013 D9 3.14156 0.00001 0.00003 -0.00001 0.00002 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D12 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-8.500114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638348 0.165111 0.004156 2 6 0 -1.396044 1.422901 0.003380 3 1 0 -1.260068 -0.735741 0.004792 4 1 0 -2.483061 1.294422 0.003543 5 6 0 -0.860537 2.646058 0.002530 6 1 0 -1.453812 3.548941 0.001970 7 1 0 0.203189 2.836978 0.002327 8 6 0 0.693320 0.066749 0.004351 9 1 0 1.359305 0.917900 0.003854 10 1 0 1.214137 -0.879729 0.005007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 H 1.094564 2.162921 0.000000 4 H 2.162940 1.094583 2.370079 0.000000 5 C 2.490878 1.335246 3.405319 2.111753 0.000000 6 H 3.480703 2.126824 4.289060 2.478348 1.080357 7 H 2.801261 2.134751 3.860758 3.097647 1.080724 8 C 1.335296 2.490902 2.111804 3.405375 3.011198 9 H 2.134786 2.801246 3.097684 3.860770 2.813224 10 H 2.126827 3.480683 2.478391 4.289080 4.090899 6 7 8 9 10 6 H 0.000000 7 H 1.803481 0.000000 8 C 4.090946 2.813255 0.000000 9 H 3.851753 2.240417 1.080738 0.000000 10 H 5.170211 3.851745 1.080311 1.803482 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 0.734183 0.579294 0.000066 2 6 0 -0.734197 0.579262 -0.000026 3 1 0 1.185004 1.576706 0.000020 4 1 0 -1.185075 1.576669 -0.000130 5 6 0 -1.505584 -0.510620 0.000015 6 1 0 -2.585114 -0.468348 -0.000049 7 1 0 -1.120210 -1.520298 0.000117 8 6 0 1.505614 -0.510619 -0.000028 9 1 0 1.120206 -1.520301 -0.000087 10 1 0 2.585096 -0.468329 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7034097 5.8648494 4.5702046 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 70.7017440517 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469142004555E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 -0.000000623 0.000031982 0.000016595 2 6 -0.000006057 -0.000070559 -0.000004784 3 1 -0.000013121 -0.000009253 -0.000006533 4 1 -0.000008377 -0.000011235 -0.000000024 5 6 0.000031551 0.000063930 -0.000000312 6 1 -0.000008161 -0.000000274 0.000000435 7 1 0.000005994 -0.000005022 -0.000000304 8 6 -0.000000809 0.000024197 -0.000004328 9 1 -0.000006636 0.000000342 -0.000000548 10 1 0.000006240 -0.000024107 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070559 RMS 0.000021066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065496 RMS 0.000014155 Search for a local minimum. Step number 11 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 6 5 7 8 9 10 11 DE= -8.39D-07 DEPred=-8.50D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.46D-03 DXMaxT set to 1.67D-01 ITU= 0 1 -1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01137 0.01900 0.02158 0.02490 0.02680 Eigenvalues --- 0.02712 0.04602 0.10139 0.11951 0.15627 Eigenvalues --- 0.16008 0.16037 0.16083 0.21433 0.22635 Eigenvalues --- 0.32667 0.33586 0.34517 0.36770 0.37201 Eigenvalues --- 0.38597 0.48322 0.69934 0.78189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86422 0.06909 0.01927 0.03999 0.00743 Iteration 1 RMS(Cart)= 0.00007803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77484 -0.00003 -0.00001 -0.00005 -0.00005 2.77478 R2 2.06843 0.00002 0.00001 0.00004 0.00004 2.06847 R3 2.52334 0.00000 -0.00001 0.00001 0.00000 2.52334 R4 2.06846 0.00001 0.00002 0.00000 0.00002 2.06849 R5 2.52325 0.00007 0.00002 0.00006 0.00009 2.52334 R6 2.04158 0.00000 0.00001 0.00000 0.00001 2.04159 R7 2.04227 0.00001 0.00000 0.00001 0.00001 2.04228 R8 2.04230 0.00000 0.00001 -0.00001 0.00000 2.04230 R9 2.04149 0.00002 0.00004 0.00000 0.00004 2.04153 A1 1.99533 -0.00001 0.00001 -0.00006 -0.00006 1.99527 A2 2.18671 0.00000 -0.00005 0.00007 0.00002 2.18673 A3 2.10115 0.00000 0.00005 -0.00001 0.00003 2.10118 A4 1.99533 -0.00001 -0.00004 -0.00004 -0.00008 1.99525 A5 2.18674 0.00000 -0.00003 0.00005 0.00001 2.18676 A6 2.10111 0.00001 0.00007 0.00000 0.00006 2.10118 A7 2.14758 -0.00001 0.00004 -0.00008 -0.00003 2.14755 A8 2.16106 0.00000 0.00002 -0.00004 -0.00002 2.16104 A9 1.97455 0.00001 -0.00007 0.00012 0.00005 1.97460 A10 2.16102 0.00000 0.00001 -0.00005 -0.00003 2.16098 A11 2.14758 0.00000 0.00003 -0.00004 -0.00001 2.14756 A12 1.97459 0.00001 -0.00004 0.00009 0.00005 1.97464 D1 0.00000 0.00000 0.00002 0.00019 0.00021 0.00021 D2 -3.14159 0.00000 0.00002 0.00018 0.00021 -3.14138 D3 -3.14139 0.00000 -0.00002 -0.00017 -0.00019 -3.14158 D4 0.00021 0.00000 -0.00002 -0.00017 -0.00019 0.00002 D5 -0.00011 0.00000 0.00006 0.00017 0.00023 0.00012 D6 3.14151 0.00000 0.00001 0.00016 0.00018 -3.14150 D7 -3.14148 0.00000 0.00000 -0.00020 -0.00019 3.14151 D8 0.00013 0.00000 -0.00004 -0.00021 -0.00025 -0.00012 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-9.442907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3352 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3237 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.2893 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.387 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3241 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.291 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.3849 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.0474 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8194 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1333 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.817 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.047 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.136 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9996 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9882 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -0.0061 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -180.0049 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 180.0062 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 0.0074 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -180.0004 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0003 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -0.0001 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638348 0.165111 0.004156 2 6 0 -1.396044 1.422901 0.003380 3 1 0 -1.260068 -0.735741 0.004792 4 1 0 -2.483061 1.294422 0.003543 5 6 0 -0.860537 2.646058 0.002530 6 1 0 -1.453812 3.548941 0.001970 7 1 0 0.203189 2.836978 0.002327 8 6 0 0.693320 0.066749 0.004351 9 1 0 1.359305 0.917900 0.003854 10 1 0 1.214137 -0.879729 0.005007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 H 1.094564 2.162921 0.000000 4 H 2.162940 1.094583 2.370079 0.000000 5 C 2.490878 1.335246 3.405319 2.111753 0.000000 6 H 3.480703 2.126824 4.289060 2.478348 1.080357 7 H 2.801261 2.134751 3.860758 3.097647 1.080724 8 C 1.335296 2.490902 2.111804 3.405375 3.011198 9 H 2.134786 2.801246 3.097684 3.860770 2.813224 10 H 2.126827 3.480683 2.478391 4.289080 4.090899 6 7 8 9 10 6 H 0.000000 7 H 1.803481 0.000000 8 C 4.090946 2.813255 0.000000 9 H 3.851753 2.240417 1.080738 0.000000 10 H 5.170211 3.851745 1.080311 1.803482 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 0.734183 0.579294 0.000066 2 6 0 -0.734197 0.579262 -0.000026 3 1 0 1.185004 1.576706 0.000020 4 1 0 -1.185075 1.576669 -0.000130 5 6 0 -1.505584 -0.510620 0.000015 6 1 0 -2.585114 -0.468348 -0.000049 7 1 0 -1.120210 -1.520298 0.000117 8 6 0 1.505614 -0.510619 -0.000028 9 1 0 1.120206 -1.520301 -0.000087 10 1 0 2.585096 -0.468329 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7034097 5.8648494 4.5702046 ********************************************************************** 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 -- -1.03447 -0.94039 -0.80967 -0.67672 -0.62061 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113690 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862345 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862343 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851735 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848475 0.000000 0.000000 0.000000 8 C 0.000000 4.323750 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851741 Mulliken charges: 1 1 C -0.113686 2 C -0.113690 3 H 0.137655 4 H 0.137657 5 C -0.323760 6 H 0.148265 7 H 0.151525 8 C -0.323750 9 H 0.151525 10 H 0.148259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023969 2 C 0.023967 5 C -0.023970 8 C -0.023966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0723 Z= -0.0001 Tot= 0.0723 N-N= 7.070174405167D+01 E-N=-1.145182983198D+02 KE=-1.311519309788D+01 1\1\GINC-CX1-1-12-2\FOpt\RPM6\ZDO\C4H6\SCAN-USER-1\21-Nov-2016\0\\# op t pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\ 0,1\C,-0.6383479151,0.1651108164,0.0041561311\C,-1.3960442412,1.422901 3775,0.00338037\H,-1.2600682598,-0.7357407902,0.0047921263\H,-2.483060 564,1.2944224713,0.0035425864\C,-0.8605371561,2.6460582575,0.002529912 1\H,-1.4538117783,3.5489406073,0.0019699444\H,0.2031889749,2.836978223 2,0.0023272177\C,0.6933201004,0.0667486959,0.0043507901\H,1.3593051651 ,0.9179003175,0.0038540571\H,1.2141368441,-0.8797293664,0.0050074549\\ Version=ES64L-G09RevD.01\State=1-A\HF=0.0469142\RMSD=6.205e-09\RMSF=2. 107e-05\Dipole=-0.0243885,-0.0146425,0.0000569\PG=C01 [X(C4H6)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 30.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 21 18:08:43 2016.