Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64844/Gau-4941.inp -scrdir=/home/scan-user-1/run/64844/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4942. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2848270.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.37664 1.8255 0.0239 C -0.87639 1.8255 0.0239 H -2.77176 2.87043 0.0239 H -0.48135 2.34813 0.92882 C -0.33114 0.38526 0.02398 H -0.6766 -0.12695 -0.84964 H 0.7386 0.40888 0.02397 C -2.92162 1.10545 -1.22355 H -2.9559 0.05175 -1.04067 H -3.90704 1.46224 -1.43931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.1172 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 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) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.7248 estimate D2E/DX2 ! ! A3 A(3,1,8) 108.191 estimate D2E/DX2 ! ! A4 A(1,2,4) 110.7081 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.1957 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A10 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 59.992 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9967 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9866 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -60.0088 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 84.4082 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -155.5918 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -154.0996 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -34.0996 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 59.9993 estimate D2E/DX2 ! ! D10 D(1,2,5,7) 179.9994 estimate D2E/DX2 ! ! D11 D(4,2,5,6) -178.5044 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -58.5044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376645 1.825501 0.023897 2 6 0 -0.876395 1.825501 0.023897 3 1 0 -2.771759 2.870432 0.023897 4 1 0 -0.481355 2.348125 0.928818 5 6 0 -0.331140 0.385259 0.023980 6 1 0 -0.676597 -0.126946 -0.849636 7 1 0 0.738599 0.408876 0.023967 8 6 0 -2.921620 1.105446 -1.223549 9 1 0 -2.955900 0.051749 -1.040667 10 1 0 -3.907036 1.462242 -1.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 2.164288 1.117173 2.517466 0.000000 5 C 2.501677 1.540000 3.483203 2.166597 0.000000 6 H 2.732266 2.148263 3.759926 3.054014 1.070000 7 H 3.422217 2.148263 4.287408 2.463276 1.070000 8 C 1.540000 2.501509 2.166508 3.483078 2.964049 9 H 2.148263 2.933230 3.018639 3.908400 2.852028 10 H 2.148263 3.384926 2.326549 4.257713 4.011002 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.588191 3.929213 0.000000 9 H 2.294264 3.861387 1.070000 0.000000 10 H 3.648146 4.983241 1.070000 1.747303 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 -0.685013 0.648421 0.294041 2 6 0 0.704699 0.659861 -0.271044 3 1 0 -1.250108 1.556577 -0.028320 4 1 0 1.265159 1.561524 0.076753 5 6 0 1.484220 -0.591816 0.173086 6 1 0 0.977879 -1.468693 -0.172753 7 1 0 2.470637 -0.563071 -0.240502 8 6 0 -1.458067 -0.594197 -0.185425 9 1 0 -1.229619 -1.423757 0.450612 10 1 0 -2.508982 -0.396198 -0.149739 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1465091 5.9652951 4.5939406 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.0497216737 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -153.842816923 A.U. after 15 cycles Convg = 0.7531D-08 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21847 -11.21794 -11.19580 -11.19533 -1.06629 Alpha occ. eigenvalues -- -0.95663 -0.85798 -0.72559 -0.64642 -0.55520 Alpha occ. eigenvalues -- -0.55140 -0.48673 -0.47001 -0.42070 -0.29494 Alpha virt. eigenvalues -- 0.02903 0.13310 0.27145 0.30517 0.33755 Alpha virt. eigenvalues -- 0.35743 0.37016 0.39082 0.40609 0.45238 Alpha virt. eigenvalues -- 0.47186 0.87401 0.96824 0.98185 1.00234 Alpha virt. eigenvalues -- 1.01475 1.02173 1.03561 1.05144 1.08227 Alpha virt. eigenvalues -- 1.11173 1.25097 1.29673 1.31161 1.35610 Alpha virt. eigenvalues -- 1.37359 1.38330 1.40527 1.44308 1.78010 Alpha virt. eigenvalues -- 1.94112 2.10312 2.14376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.421246 0.292298 0.369210 -0.059041 -0.101128 -0.004760 2 C 0.292298 5.410525 -0.059325 0.364517 0.429213 -0.054597 3 H 0.369210 -0.059325 0.525934 -0.001328 0.004259 0.000003 4 H -0.059041 0.364517 -0.001328 0.514408 -0.042973 0.003079 5 C -0.101128 0.429213 0.004259 -0.042973 5.401979 0.369488 6 H -0.004760 -0.054597 0.000003 0.003079 0.369488 0.495388 7 H 0.003913 -0.046505 -0.000068 -0.003010 0.368650 -0.037718 8 C 0.421509 -0.104240 -0.046539 0.004352 -0.015440 0.004037 9 H -0.055163 -0.001525 0.003220 -0.000054 0.000927 -0.000552 10 H -0.045678 0.004040 -0.004694 -0.000067 0.000099 0.000016 7 8 9 10 1 C 0.003913 0.421509 -0.055163 -0.045678 2 C -0.046505 -0.104240 -0.001525 0.004040 3 H -0.000068 -0.046539 0.003220 -0.004694 4 H -0.003010 0.004352 -0.000054 -0.000067 5 C 0.368650 -0.015440 0.000927 0.000099 6 H -0.037718 0.004037 -0.000552 0.000016 7 H 0.498980 -0.000145 0.000001 0.000000 8 C -0.000145 5.421113 0.365815 0.368268 9 H 0.000001 0.365815 0.493668 -0.037573 10 H 0.000000 0.368268 -0.037573 0.507167 Mulliken atomic charges: 1 1 C -0.242406 2 C -0.234402 3 H 0.209327 4 H 0.220115 5 C -0.415075 6 H 0.225615 7 H 0.215902 8 C -0.418730 9 H 0.231234 10 H 0.208420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033078 2 C -0.014287 5 C 0.026442 8 C 0.020924 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 309.0619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2069 Y= 0.0296 Z= 0.0083 Tot= 0.2091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3928 YY= -23.8953 ZZ= -29.5587 XY= -0.0457 XZ= -0.7944 YZ= -0.1538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5562 YY= 2.0536 ZZ= -3.6098 XY= -0.0457 XZ= -0.7944 YZ= -0.1538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3646 YYY= 0.2213 ZZZ= 0.0905 XYY= 0.0176 XXY= -0.6111 XXZ= -1.6813 XZZ= -0.2482 YZZ= -0.5811 YYZ= 0.6636 XYZ= 1.8736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.8960 YYYY= -112.3728 ZZZZ= -40.9088 XXXY= -0.8757 XXXZ= -4.3683 YYYX= 0.3318 YYYZ= -0.3927 ZZZX= -1.0508 ZZZY= -0.3216 XXYY= -63.3327 XXZZ= -58.0112 YYZZ= -26.6562 XXYZ= 0.1928 YYXZ= -0.6083 ZZXY= 0.1972 N-N= 1.010497216737D+02 E-N=-5.591341927175D+02 KE= 1.530679816882D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090342 0.033492209 -0.178499155 2 6 0.004780293 -0.147791705 0.128031366 3 1 0.001234040 -0.020397362 0.016486963 4 1 0.005647707 0.010084422 -0.032527213 5 6 -0.000308643 0.143132271 -0.067168351 6 1 -0.011390434 -0.024237693 0.010386571 7 1 0.010625000 -0.015881573 0.021200993 8 6 -0.023291935 0.033933256 0.148258029 9 1 0.021436217 -0.015658184 -0.030565525 10 1 -0.006641903 0.003324360 -0.015603678 ------------------------------------------------------------------- Cartesian Forces: Max 0.178499155 RMS 0.064646873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096722251 RMS 0.035706446 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 0.00763 0.03566 0.03567 Eigenvalues --- 0.05087 0.05087 0.11956 0.11958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23454 0.23455 Eigenvalues --- 0.28519 0.28519 0.31852 0.31856 0.32351 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.37939876D-01 EMin= 2.36824132D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.09657181 RMS(Int)= 0.00718965 Iteration 2 RMS(Cart)= 0.00915937 RMS(Int)= 0.00336255 Iteration 3 RMS(Cart)= 0.00004294 RMS(Int)= 0.00336234 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00336234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.00935 0.00000 0.01163 0.01163 2.84669 R2 2.11108 -0.01952 0.00000 -0.02453 -0.02453 2.08656 R3 2.91018 -0.08979 0.00000 -0.12174 -0.12174 2.78844 R4 2.11115 -0.01963 0.00000 -0.02468 -0.02468 2.08647 R5 2.91018 -0.09672 0.00000 -0.13115 -0.13115 2.77903 R6 2.02201 0.00680 0.00000 0.00765 0.00765 2.02965 R7 2.02201 0.01027 0.00000 0.01155 0.01155 2.03356 R8 2.02201 0.00951 0.00000 0.01069 0.01069 2.03270 R9 2.02201 0.01037 0.00000 0.01166 0.01166 2.03367 A1 1.93230 -0.00439 0.00000 0.02050 0.01568 1.94798 A2 1.93251 0.07692 0.00000 0.12828 0.12458 2.05709 A3 1.88829 -0.01090 0.00000 0.00649 0.00115 1.88944 A4 1.93222 -0.00301 0.00000 0.02114 0.01645 1.94867 A5 1.93271 0.06416 0.00000 0.10878 0.10534 2.03805 A6 1.88837 -0.00406 0.00000 0.01908 0.01437 1.90274 A7 1.91063 0.03503 0.00000 0.07992 0.07529 1.98592 A8 1.91063 0.03250 0.00000 0.07506 0.07042 1.98105 A9 1.91063 -0.00016 0.00000 0.02464 0.01729 1.92792 A10 1.91063 0.04537 0.00000 0.09941 0.09515 2.00578 A11 1.91063 0.02103 0.00000 0.05255 0.04815 1.95879 A12 1.91063 -0.00073 0.00000 0.02268 0.01579 1.92642 D1 1.04706 -0.03482 0.00000 -0.10896 -0.11131 0.93575 D2 3.14154 0.00015 0.00000 0.00008 -0.00024 3.14129 D3 3.14136 -0.00098 0.00000 -0.00337 -0.00305 3.13831 D4 -1.04735 0.03398 0.00000 0.10567 0.10802 -0.93933 D5 1.47320 -0.04850 0.00000 -0.16018 -0.16346 1.30975 D6 -2.71559 -0.00873 0.00000 -0.03934 -0.03770 -2.75329 D7 -2.68955 -0.01348 0.00000 -0.05151 -0.05315 -2.74270 D8 -0.59515 0.02628 0.00000 0.06932 0.07260 -0.52255 D9 1.04719 -0.03753 0.00000 -0.11659 -0.12022 0.92696 D10 3.14158 0.00363 0.00000 0.00848 0.01008 -3.13153 D11 -3.11549 -0.00425 0.00000 -0.01102 -0.01261 -3.12810 D12 -1.02109 0.03691 0.00000 0.11406 0.11769 -0.90340 Item Value Threshold Converged? Maximum Force 0.096722 0.000450 NO RMS Force 0.035706 0.000300 NO Maximum Displacement 0.223821 0.001800 NO RMS Displacement 0.099414 0.001200 NO Predicted change in Energy=-6.863142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374000 1.818094 -0.051761 2 6 0 -0.871697 1.761164 0.043625 3 1 0 -2.744256 2.857900 -0.022122 4 1 0 -0.498406 2.310637 0.925556 5 6 0 -0.256270 0.425835 0.015117 6 1 0 -0.558156 -0.172428 -0.824240 7 1 0 0.816585 0.445885 0.096332 8 6 0 -3.019562 1.129677 -1.186070 9 1 0 -3.054554 0.057636 -1.105184 10 1 0 -3.999532 1.521787 -1.395960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506404 0.000000 3 H 1.104158 2.171089 0.000000 4 H 2.171544 1.104114 2.498286 0.000000 5 C 2.535278 1.470600 3.479425 2.107132 0.000000 6 H 2.802890 2.142493 3.821690 3.038251 1.074046 7 H 3.476309 2.140802 4.302492 2.427780 1.076112 8 C 1.475576 2.554261 2.101743 3.494261 3.094193 9 H 2.161496 2.997771 3.018409 3.966587 3.036616 10 H 2.130029 3.451530 2.290928 4.274296 4.147802 6 7 8 9 10 6 H 0.000000 7 H 1.766261 0.000000 8 C 2.808010 4.102214 0.000000 9 H 2.522669 4.071866 1.075658 0.000000 10 H 3.878183 5.155530 1.076171 1.766713 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 -0.705022 0.605784 0.234717 2 6 0 0.733288 0.619017 -0.212879 3 1 0 -1.233916 1.526225 -0.068968 4 1 0 1.256798 1.530394 0.125350 5 6 0 1.545702 -0.556822 0.133604 6 1 0 1.111166 -1.489536 -0.174289 7 1 0 2.565680 -0.487900 -0.202418 8 6 0 -1.535665 -0.552250 -0.147794 9 1 0 -1.342832 -1.452092 0.409109 10 1 0 -2.586717 -0.321465 -0.134680 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2169832 5.5590000 4.4044140 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.3356986771 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -153.913000439 A.U. after 14 cycles Convg = 0.3940D-08 -V/T = 2.0051 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 -0.002997661 0.024051112 -0.155395660 2 6 0.000134176 -0.130081514 0.107878400 3 1 0.002817746 -0.014048568 0.015789501 4 1 0.004581006 0.012632621 -0.027276079 5 6 -0.006666926 0.117997375 -0.065829227 6 1 -0.011026123 -0.018213827 0.012044962 7 1 0.001733238 -0.010331960 0.019704718 8 6 -0.009289178 0.021663179 0.131086885 9 1 0.021054787 -0.006179872 -0.027331520 10 1 -0.000341066 0.002511453 -0.010671980 ------------------------------------------------------------------- Cartesian Forces: Max 0.155395660 RMS 0.055725310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087241787 RMS 0.028248799 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= -7.02D-02 DEPred=-6.86D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2462D+00 Trust test= 1.02D+00 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15914722 RMS(Int)= 0.03781353 Iteration 2 RMS(Cart)= 0.04905199 RMS(Int)= 0.01838049 Iteration 3 RMS(Cart)= 0.00228829 RMS(Int)= 0.01831729 Iteration 4 RMS(Cart)= 0.00002871 RMS(Int)= 0.01831727 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.01831727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84669 -0.00721 0.02326 0.00000 0.02326 2.86995 R2 2.08656 -0.01375 -0.04905 0.00000 -0.04905 2.03750 R3 2.78844 -0.08495 -0.24349 0.00000 -0.24349 2.54495 R4 2.08647 -0.01395 -0.04935 0.00000 -0.04935 2.03712 R5 2.77903 -0.08724 -0.26229 0.00000 -0.26229 2.51674 R6 2.02965 0.00383 0.01529 0.00000 0.01529 2.04494 R7 2.03356 0.00302 0.02310 0.00000 0.02310 2.05666 R8 2.03270 0.00342 0.02138 0.00000 0.02138 2.05408 R9 2.03367 0.00331 0.02332 0.00000 0.02332 2.05699 A1 1.94798 -0.00299 0.03136 0.00000 0.00447 1.95245 A2 2.05709 0.03804 0.24915 0.00000 0.22613 2.28322 A3 1.88944 -0.00064 0.00230 0.00000 -0.02639 1.86305 A4 1.94867 -0.00153 0.03289 0.00000 0.00726 1.95593 A5 2.03805 0.03130 0.21069 0.00000 0.18935 2.22740 A6 1.90274 0.00410 0.02874 0.00000 0.00312 1.90586 A7 1.98592 0.02288 0.15058 0.00000 0.11930 2.10523 A8 1.98105 0.01927 0.14083 0.00000 0.10944 2.09049 A9 1.92792 0.00059 0.03457 0.00000 -0.00292 1.92500 A10 2.00578 0.02961 0.19030 0.00000 0.16127 2.16706 A11 1.95879 0.01296 0.09631 0.00000 0.06618 2.02496 A12 1.92642 -0.00011 0.03157 0.00000 -0.00410 1.92232 D1 0.93575 -0.03002 -0.22262 0.00000 -0.23122 0.70452 D2 3.14129 0.00143 -0.00048 0.00000 -0.00208 3.13922 D3 3.13831 -0.00036 -0.00609 0.00000 -0.00450 3.13381 D4 -0.93933 0.03109 0.21605 0.00000 0.22465 -0.71468 D5 1.30975 -0.04260 -0.32691 0.00000 -0.33764 0.97211 D6 -2.75329 -0.00554 -0.07540 0.00000 -0.06897 -2.82226 D7 -2.74270 -0.01588 -0.10630 0.00000 -0.11274 -2.85544 D8 -0.52255 0.02118 0.14520 0.00000 0.15593 -0.36662 D9 0.92696 -0.03342 -0.24045 0.00000 -0.25294 0.67402 D10 -3.13153 0.00480 0.02016 0.00000 0.02546 -3.10607 D11 -3.12810 -0.00602 -0.02522 0.00000 -0.03052 3.12456 D12 -0.90340 0.03220 0.23538 0.00000 0.24788 -0.65553 Item Value Threshold Converged? Maximum Force 0.087242 0.000450 NO RMS Force 0.028249 0.000300 NO Maximum Displacement 0.425866 0.001800 NO RMS Displacement 0.190813 0.001200 NO Predicted change in Energy=-8.904213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363893 1.759027 -0.194484 2 6 0 -0.870808 1.621829 0.047103 3 1 0 -2.694518 2.780500 -0.095507 4 1 0 -0.534692 2.237759 0.865477 5 6 0 -0.139640 0.509403 0.007178 6 1 0 -0.332798 -0.250677 -0.738470 7 1 0 0.923674 0.553048 0.235065 8 6 0 -3.164702 1.178858 -1.108699 9 1 0 -3.257014 0.104445 -1.245174 10 1 0 -4.125458 1.661994 -1.277195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518713 0.000000 3 H 1.078200 2.165357 0.000000 4 H 2.167643 1.077998 2.425470 0.000000 5 C 2.559205 1.331801 3.419916 1.969761 0.000000 6 H 2.908639 2.100681 3.896044 2.967444 1.082138 7 H 3.528030 2.097091 4.261705 2.315708 1.088335 8 C 1.346729 2.606540 1.952661 3.454793 3.293076 9 H 2.153894 3.109086 2.966379 4.051779 3.383844 10 H 2.069974 3.513989 2.166802 4.220918 4.343366 6 7 8 9 10 6 H 0.000000 7 H 1.781141 0.000000 8 C 3.193795 4.348811 0.000000 9 H 2.988964 4.457635 1.086973 0.000000 10 H 4.281683 5.386133 1.088514 1.783586 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 -0.728691 0.497053 0.139246 2 6 0 0.767209 0.517292 -0.122213 3 1 0 -1.192224 1.438798 -0.107271 4 1 0 1.217108 1.451770 0.171764 5 6 0 1.640039 -0.469511 0.072931 6 1 0 1.371795 -1.494343 -0.147947 7 1 0 2.696727 -0.304116 -0.128389 8 6 0 -1.649113 -0.459555 -0.087479 9 1 0 -1.583536 -1.473499 0.298694 10 1 0 -2.686534 -0.130289 -0.101760 --------------------------------------------------------------------- Rotational constants (GHZ): 24.2316228 5.0014478 4.1971251 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.1453290052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -153.994072791 A.U. after 13 cycles Convg = 0.6668D-08 -V/T = 2.0027 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 0.024547131 0.038341497 -0.076191612 2 6 -0.036958385 -0.041382077 0.080119241 3 1 0.007114816 0.003523696 0.019171830 4 1 0.001263826 0.023371365 -0.014362090 5 6 0.025423994 0.009935981 -0.067441685 6 1 -0.009624039 -0.007431905 0.012999222 7 1 -0.011756035 -0.002534420 0.014900370 8 6 -0.029536777 -0.030329525 0.053720839 9 1 0.020206948 0.007126833 -0.018002436 10 1 0.009318521 -0.000621445 -0.004913679 ------------------------------------------------------------------- Cartesian Forces: Max 0.080119241 RMS 0.031680558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029594807 RMS 0.013392807 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00762 0.01373 0.01474 Eigenvalues --- 0.01615 0.02096 0.14242 0.14692 0.15950 Eigenvalues --- 0.16000 0.16001 0.16133 0.22227 0.22731 Eigenvalues --- 0.28361 0.30938 0.31803 0.31854 0.33552 Eigenvalues --- 0.37224 0.37230 0.37230 0.37404 RFO step: Lambda=-5.31462145D-02 EMin= 2.36765709D-03 Quartic linear search produced a step of 0.29494. Iteration 1 RMS(Cart)= 0.14002715 RMS(Int)= 0.05969525 Iteration 2 RMS(Cart)= 0.03643995 RMS(Int)= 0.01359358 Iteration 3 RMS(Cart)= 0.00211048 RMS(Int)= 0.01345047 Iteration 4 RMS(Cart)= 0.00001166 RMS(Int)= 0.01345046 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.01345046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86995 -0.02532 0.00686 -0.08234 -0.07548 2.79447 R2 2.03750 0.00292 -0.01447 0.02561 0.01114 2.04865 R3 2.54495 -0.01064 -0.07181 0.05016 -0.02166 2.52329 R4 2.03712 0.00284 -0.01456 0.02550 0.01095 2.04807 R5 2.51674 0.00343 -0.07736 0.10285 0.02549 2.54223 R6 2.04494 -0.00202 0.00451 -0.01047 -0.00596 2.03899 R7 2.05666 -0.00847 0.00681 -0.02990 -0.02309 2.03357 R8 2.05408 -0.00650 0.00631 -0.02420 -0.01789 2.03619 R9 2.05699 -0.00774 0.00688 -0.02808 -0.02120 2.03579 A1 1.95245 -0.00310 0.00132 0.01830 0.00645 1.95890 A2 2.28322 -0.01217 0.06669 -0.10204 -0.04678 2.23643 A3 1.86305 0.02291 -0.00778 0.17065 0.15184 2.01489 A4 1.95593 -0.00163 0.00214 0.03478 0.01903 1.97495 A5 2.22740 -0.00928 0.05585 -0.07266 -0.03270 2.19470 A6 1.90586 0.02136 0.00092 0.16181 0.14763 2.05349 A7 2.10523 0.00774 0.03519 0.04618 0.05355 2.15877 A8 2.09049 0.00267 0.03228 0.02357 0.02799 2.11848 A9 1.92500 0.00483 -0.00086 0.08716 0.05774 1.98274 A10 2.16706 0.00501 0.04757 0.01488 0.03610 2.20316 A11 2.02496 0.00652 0.01952 0.05893 0.05197 2.07693 A12 1.92232 0.00377 -0.00121 0.08112 0.05267 1.97499 D1 0.70452 -0.02402 -0.06820 -0.24414 -0.30831 0.39621 D2 3.13922 0.00143 -0.00061 0.02327 0.02190 -3.12206 D3 3.13381 -0.00141 -0.00133 -0.02018 -0.02075 3.11307 D4 -0.71468 0.02403 0.06626 0.24723 0.30947 -0.40521 D5 0.97211 -0.02959 -0.09958 -0.35863 -0.46463 0.50748 D6 -2.82226 -0.00183 -0.02034 -0.06134 -0.08251 -2.90477 D7 -2.85544 -0.01483 -0.03325 -0.18235 -0.21477 -3.07021 D8 -0.36662 0.01293 0.04599 0.11494 0.16735 -0.19927 D9 0.67402 -0.02330 -0.07460 -0.26549 -0.34762 0.32640 D10 -3.10607 0.00520 0.00751 0.04090 0.04625 -3.05982 D11 3.12456 -0.00536 -0.00900 -0.04149 -0.04834 3.07622 D12 -0.65553 0.02314 0.07311 0.26490 0.34553 -0.31000 Item Value Threshold Converged? Maximum Force 0.029595 0.000450 NO RMS Force 0.013393 0.000300 NO Maximum Displacement 0.526025 0.001800 NO RMS Displacement 0.161462 0.001200 NO Predicted change in Energy=-5.409419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348635 1.833561 -0.186914 2 6 0 -0.909042 1.652268 0.098495 3 1 0 -2.685996 2.840956 0.028980 4 1 0 -0.521968 2.371315 0.811060 5 6 0 -0.206723 0.520574 -0.090776 6 1 0 -0.531034 -0.285051 -0.731089 7 1 0 0.823421 0.443353 0.210668 8 6 0 -3.115279 1.140693 -1.032571 9 1 0 -2.978654 0.110747 -1.318161 10 1 0 -4.085938 1.527771 -1.294399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478768 0.000000 3 H 1.084097 2.139013 0.000000 4 H 2.149847 1.083791 2.348452 0.000000 5 C 2.514153 1.345290 3.397838 2.082770 0.000000 6 H 2.843996 2.141098 3.872141 3.071577 1.078985 7 H 3.486071 2.115534 4.254117 2.426434 1.076117 8 C 1.335269 2.531502 2.049894 3.411548 3.119491 9 H 2.155164 2.943891 3.058509 3.959679 3.059090 10 H 2.082847 3.471069 2.331442 4.224500 4.184670 6 7 8 9 10 6 H 0.000000 7 H 1.803338 0.000000 8 C 2.966809 4.188709 0.000000 9 H 2.547970 4.111414 1.077506 0.000000 10 H 4.030010 5.248142 1.077294 1.798499 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 -0.726954 0.543611 0.094489 2 6 0 0.741778 0.562572 -0.076451 3 1 0 -1.170322 1.521159 -0.057473 4 1 0 1.174757 1.545869 0.065891 5 6 0 1.559058 -0.500805 0.028854 6 1 0 1.221796 -1.523641 -0.036481 7 1 0 2.627957 -0.394598 -0.035979 8 6 0 -1.559631 -0.491362 -0.041243 9 1 0 -1.320668 -1.527840 0.130885 10 1 0 -2.619021 -0.305046 -0.100744 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8107305 5.5260811 4.4279304 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835597171 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.037573942 A.U. after 13 cycles Convg = 0.4935D-08 -V/T = 2.0030 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 0.007498211 0.023402877 -0.050748198 2 6 -0.002120094 -0.047484283 0.043066162 3 1 -0.002055819 -0.007216999 0.006421799 4 1 0.004176890 0.001790599 -0.013058175 5 6 0.000565687 0.026846304 -0.020441229 6 1 -0.005728105 0.002283057 0.006237484 7 1 -0.003122500 0.001208980 0.005059210 8 6 -0.012986853 -0.006947443 0.028229689 9 1 0.011973875 0.005941402 -0.005170379 10 1 0.001798708 0.000175505 0.000403637 ------------------------------------------------------------------- Cartesian Forces: Max 0.050748198 RMS 0.018309619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028560055 RMS 0.008180926 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 3 4 DE= -4.35D-02 DEPred=-5.41D-02 R= 8.04D-01 SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6899D+00 Trust test= 8.04D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00444 0.00588 0.00763 Eigenvalues --- 0.00815 0.03315 0.14106 0.15422 0.15952 Eigenvalues --- 0.15991 0.16001 0.16381 0.20484 0.22261 Eigenvalues --- 0.27306 0.29969 0.31782 0.31854 0.36537 Eigenvalues --- 0.37171 0.37230 0.37230 0.39009 RFO step: Lambda=-2.21802581D-02 EMin= 2.36692988D-03 Quartic linear search produced a step of 0.71279. Iteration 1 RMS(Cart)= 0.13422306 RMS(Int)= 0.08912417 Iteration 2 RMS(Cart)= 0.05072703 RMS(Int)= 0.02171233 Iteration 3 RMS(Cart)= 0.01354816 RMS(Int)= 0.01620253 Iteration 4 RMS(Cart)= 0.00036207 RMS(Int)= 0.01619897 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.01619897 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01619897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79447 -0.00015 -0.05380 0.02748 -0.02633 2.76814 R2 2.04865 -0.00479 0.00794 -0.02280 -0.01486 2.03379 R3 2.52329 -0.01488 -0.01544 -0.04012 -0.05556 2.46773 R4 2.04807 -0.00591 0.00780 -0.02784 -0.02003 2.02803 R5 2.54223 -0.02856 0.01817 -0.12368 -0.10551 2.43672 R6 2.03899 -0.00368 -0.00425 -0.01321 -0.01746 2.02153 R7 2.03357 -0.00166 -0.01646 0.00099 -0.01547 2.01810 R8 2.03619 -0.00279 -0.01275 -0.00538 -0.01813 2.01806 R9 2.03579 -0.00166 -0.01511 0.00039 -0.01472 2.02107 A1 1.95890 0.00490 0.00460 0.07662 0.04849 2.00739 A2 2.23643 -0.00340 -0.03335 0.00927 -0.05693 2.17950 A3 2.01489 0.00259 0.10823 0.00584 0.08106 2.09594 A4 1.97495 0.00315 0.01356 0.05485 0.03580 2.01075 A5 2.19470 0.00134 -0.02331 0.03215 -0.02389 2.17081 A6 2.05349 -0.00065 0.10523 -0.02468 0.04766 2.10115 A7 2.15877 -0.00367 0.03817 -0.05500 -0.03389 2.12488 A8 2.11848 -0.00043 0.01995 -0.01621 -0.01332 2.10516 A9 1.98274 0.00566 0.04116 0.04119 0.06519 2.04793 A10 2.20316 -0.00748 0.02574 -0.08377 -0.07654 2.12662 A11 2.07693 0.00392 0.03704 0.02030 0.03883 2.11576 A12 1.97499 0.00541 0.03754 0.04422 0.06320 2.03819 D1 0.39621 -0.01180 -0.21976 -0.22064 -0.43127 -0.03506 D2 -3.12206 -0.00033 0.01561 -0.03778 -0.02148 3.13964 D3 3.11307 0.00051 -0.01479 0.03748 0.02200 3.13507 D4 -0.40521 0.01198 0.22059 0.22034 0.43179 0.02658 D5 0.50748 -0.01631 -0.33118 -0.21218 -0.54828 -0.04080 D6 -2.90477 -0.00663 -0.05881 -0.29534 -0.35785 3.02057 D7 -3.07021 -0.00327 -0.15309 0.06710 -0.08229 3.13068 D8 -0.19927 0.00642 0.11928 -0.01606 0.10813 -0.09114 D9 0.32640 -0.01138 -0.24778 -0.05891 -0.31106 0.01534 D10 -3.05982 -0.00248 0.03297 -0.20916 -0.17898 3.04439 D11 3.07622 0.00130 -0.03445 0.14710 0.11543 -3.09153 D12 -0.31000 0.01019 0.24629 -0.00315 0.24751 -0.06248 Item Value Threshold Converged? Maximum Force 0.028560 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 0.551455 0.001800 NO RMS Displacement 0.160880 0.001200 NO Predicted change in Energy=-2.294875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304782 1.919299 -0.274439 2 6 0 -0.946195 1.611844 0.178835 3 1 0 -2.692490 2.866209 0.059217 4 1 0 -0.475409 2.378019 0.764559 5 6 0 -0.309190 0.529077 -0.111909 6 1 0 -0.740663 -0.228679 -0.731581 7 1 0 0.711456 0.404365 0.176555 8 6 0 -3.046445 1.127720 -1.001510 9 1 0 -2.686836 0.186673 -1.355834 10 1 0 -4.069294 1.361660 -1.208600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464835 0.000000 3 H 1.076235 2.153436 0.000000 4 H 2.153264 1.073190 2.377243 0.000000 5 C 2.437524 1.289455 3.342393 2.052904 0.000000 6 H 2.696155 2.063644 3.743437 3.017229 1.069746 7 H 3.405306 2.050810 4.202534 2.376912 1.067934 8 C 1.305869 2.457364 2.067068 3.360427 2.939784 9 H 2.077829 2.723262 3.030234 3.766760 2.705142 10 H 2.072950 3.426560 2.401378 4.224021 4.004286 6 7 8 9 10 6 H 0.000000 7 H 1.825954 0.000000 8 C 2.688737 4.004110 0.000000 9 H 2.085617 3.734167 1.067911 0.000000 10 H 3.719745 5.068593 1.069502 1.820291 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 -0.723622 0.569703 -0.013988 2 6 0 0.740953 0.560956 0.012188 3 1 0 -1.173007 1.547622 -0.010883 4 1 0 1.204148 1.528929 -0.002491 5 6 0 1.462747 -0.507547 0.015018 6 1 0 1.024518 -1.482918 -0.016029 7 1 0 2.526602 -0.445436 -0.054532 8 6 0 -1.476918 -0.496981 -0.009113 9 1 0 -1.061089 -1.480524 -0.021894 10 1 0 -2.540130 -0.424460 0.081203 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6814985 6.1096589 4.7680318 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 107.1942634215 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.050197270 A.U. after 13 cycles Convg = 0.4955D-08 -V/T = 2.0006 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 0.001083051 0.013491465 0.011928717 2 6 -0.014277641 0.034355955 0.005842765 3 1 -0.002016824 -0.001905937 -0.000085081 4 1 0.001452134 -0.000189146 0.001264437 5 6 0.026831010 -0.026324555 -0.012141873 6 1 0.001940626 -0.004665745 0.001389105 7 1 0.002513939 -0.005856816 0.003472451 8 6 -0.014855596 -0.007230642 -0.003653872 9 1 -0.001637901 -0.003506971 -0.002203995 10 1 -0.001032798 0.001832391 -0.005812654 ------------------------------------------------------------------- Cartesian Forces: Max 0.034355955 RMS 0.011165551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048037866 RMS 0.010791584 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 4 5 DE= -1.26D-02 DEPred=-2.29D-02 R= 5.50D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1086D+00 Trust test= 5.50D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00259 0.00272 0.00477 0.00547 Eigenvalues --- 0.00762 0.02432 0.15007 0.15994 0.15996 Eigenvalues --- 0.15999 0.16027 0.16600 0.21553 0.22197 Eigenvalues --- 0.27512 0.31727 0.31850 0.32487 0.36938 Eigenvalues --- 0.37201 0.37230 0.37233 0.45983 RFO step: Lambda=-9.67985341D-03 EMin= 2.36959841D-03 Quartic linear search produced a step of -0.24034. Iteration 1 RMS(Cart)= 0.10970685 RMS(Int)= 0.00797622 Iteration 2 RMS(Cart)= 0.00707202 RMS(Int)= 0.00434024 Iteration 3 RMS(Cart)= 0.00004467 RMS(Int)= 0.00434002 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00434002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76814 0.01763 0.00633 0.05831 0.06464 2.83278 R2 2.03379 -0.00098 0.00357 -0.01250 -0.00893 2.02486 R3 2.46773 0.02185 0.01335 0.04523 0.05858 2.52632 R4 2.02803 0.00119 0.00481 -0.01032 -0.00550 2.02253 R5 2.43672 0.04804 0.02536 0.06156 0.08692 2.52364 R6 2.02153 0.00172 0.00420 -0.00402 0.00018 2.02170 R7 2.01810 0.00402 0.00372 0.00894 0.01266 2.03076 R8 2.01806 0.00327 0.00436 0.00377 0.00813 2.02619 R9 2.02107 0.00251 0.00354 0.00552 0.00906 2.03013 A1 2.00739 -0.00374 -0.01165 0.02213 0.01694 2.02433 A2 2.17950 0.01192 0.01368 0.02128 0.04148 2.22099 A3 2.09594 -0.00814 -0.01948 -0.04693 -0.05982 2.03613 A4 2.01075 -0.00579 -0.00860 0.00851 0.00555 2.01630 A5 2.17081 0.01449 0.00574 0.04708 0.05846 2.22927 A6 2.10115 -0.00864 -0.01145 -0.05779 -0.06360 2.03755 A7 2.12488 0.00343 0.00815 -0.00367 -0.00571 2.11917 A8 2.10516 0.00253 0.00320 0.01614 0.00915 2.11431 A9 2.04793 -0.00531 -0.01567 0.01646 -0.00953 2.03840 A10 2.12662 0.00305 0.01840 -0.02644 -0.01303 2.11359 A11 2.11576 0.00030 -0.00933 0.02048 0.00616 2.12192 A12 2.03819 -0.00304 -0.01519 0.02272 0.00250 2.04068 D1 -0.03506 0.00135 0.10365 -0.11444 -0.01178 -0.04684 D2 3.13964 -0.00036 0.00516 -0.03654 -0.03236 3.10727 D3 3.13507 0.00003 -0.00529 0.02989 0.02560 -3.12252 D4 0.02658 -0.00168 -0.10378 0.10779 0.00502 0.03159 D5 -0.04080 0.00088 0.13177 -0.15668 -0.02382 -0.06462 D6 3.02057 0.00550 0.08601 0.10060 0.18716 -3.07546 D7 3.13068 -0.00059 0.01978 -0.00663 0.01259 -3.13991 D8 -0.09114 0.00403 -0.02599 0.25065 0.22357 0.13243 D9 0.01534 -0.00141 0.07476 -0.16286 -0.08743 -0.07208 D10 3.04439 0.00521 0.04302 0.14906 0.19135 -3.04745 D11 -3.09153 -0.00329 -0.02774 -0.08247 -0.10949 3.08216 D12 -0.06248 0.00334 -0.05949 0.22945 0.16928 0.10680 Item Value Threshold Converged? Maximum Force 0.048038 0.000450 NO RMS Force 0.010792 0.000300 NO Maximum Displacement 0.240906 0.001800 NO RMS Displacement 0.106970 0.001200 NO Predicted change in Energy=-7.589795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333473 1.912270 -0.269164 2 6 0 -0.922266 1.617974 0.141945 3 1 0 -2.748355 2.828912 0.099306 4 1 0 -0.445758 2.374876 0.729768 5 6 0 -0.194838 0.536608 -0.149484 6 1 0 -0.613181 -0.288916 -0.686191 7 1 0 0.782943 0.394177 0.273000 8 6 0 -3.148731 1.128742 -0.982366 9 1 0 -2.808012 0.194753 -1.383884 10 1 0 -4.128177 1.456791 -1.277636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499042 0.000000 3 H 1.071508 2.191526 0.000000 4 H 2.185255 1.070278 2.430140 0.000000 5 C 2.545689 1.335453 3.440495 2.053113 0.000000 6 H 2.824630 2.101803 3.859641 3.021383 1.069839 7 H 3.508647 2.102997 4.292805 2.375187 1.074632 8 C 1.336869 2.541765 2.054482 3.433703 3.125668 9 H 2.101822 2.812428 3.023609 3.847169 2.910204 10 H 2.108421 3.509851 2.383820 4.293339 4.194117 6 7 8 9 10 6 H 0.000000 7 H 1.826424 0.000000 8 C 2.920015 4.192087 0.000000 9 H 2.353294 3.959797 1.072214 0.000000 10 H 3.968941 5.258585 1.074297 1.829444 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 -0.750724 0.561531 -0.004743 2 6 0 0.748315 0.558775 -0.004981 3 1 0 -1.218425 1.524534 0.040102 4 1 0 1.211290 1.523736 -0.005388 5 6 0 1.563548 -0.498893 -0.017973 6 1 0 1.182768 -1.497234 0.035679 7 1 0 2.628097 -0.381131 0.069788 8 6 0 -1.561934 -0.500884 0.016045 9 1 0 -1.169770 -1.498005 -0.023965 10 1 0 -2.629188 -0.395070 -0.046298 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9327945 5.5049723 4.4017783 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4041772135 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.051109421 A.U. after 11 cycles Convg = 0.6735D-08 -V/T = 2.0029 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 -0.007241531 -0.017749460 -0.003107578 2 6 0.002884446 -0.011473748 -0.009657883 3 1 0.004460794 0.004928421 0.000394520 4 1 -0.002162203 0.004730146 0.002348765 5 6 -0.019751910 0.009634287 0.013471301 6 1 0.002013203 -0.001652052 -0.004854322 7 1 0.000478241 0.002817516 -0.005116848 8 6 0.022077475 0.013333953 0.001342941 9 1 -0.002559158 -0.002365390 0.000204016 10 1 -0.000199356 -0.002203672 0.004975088 ------------------------------------------------------------------- Cartesian Forces: Max 0.022077475 RMS 0.008416783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020397665 RMS 0.006669687 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 5 6 DE= -9.12D-04 DEPred=-7.59D-03 R= 1.20D-01 Trust test= 1.20D-01 RLast= 4.49D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00288 0.00313 0.00514 0.00678 Eigenvalues --- 0.00763 0.02524 0.15607 0.15970 0.15993 Eigenvalues --- 0.15999 0.16192 0.16332 0.21748 0.22314 Eigenvalues --- 0.28023 0.31662 0.31846 0.35226 0.36693 Eigenvalues --- 0.37223 0.37230 0.37561 0.47794 RFO step: Lambda=-3.68354620D-03 EMin= 2.37018434D-03 Quartic linear search produced a step of -0.47050. Iteration 1 RMS(Cart)= 0.08163301 RMS(Int)= 0.03583154 Iteration 2 RMS(Cart)= 0.02974612 RMS(Int)= 0.00859775 Iteration 3 RMS(Cart)= 0.00149721 RMS(Int)= 0.00851471 Iteration 4 RMS(Cart)= 0.00000666 RMS(Int)= 0.00851470 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00851470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83278 -0.01741 -0.03041 0.01172 -0.01869 2.81409 R2 2.02486 0.00262 0.00420 0.00479 0.00899 2.03385 R3 2.52632 -0.02040 -0.02756 0.01675 -0.01081 2.51551 R4 2.02253 0.00367 0.00259 0.01261 0.01520 2.03773 R5 2.52364 -0.01891 -0.04090 0.09752 0.05663 2.58027 R6 2.02170 0.00292 -0.00008 0.01183 0.01175 2.03345 R7 2.03076 -0.00195 -0.00596 0.00788 0.00193 2.03269 R8 2.02619 0.00117 -0.00383 0.01190 0.00807 2.03426 R9 2.03013 -0.00186 -0.00426 0.00504 0.00077 2.03090 A1 2.02433 -0.00265 -0.00797 -0.02948 -0.03848 1.98585 A2 2.22099 -0.00502 -0.01952 0.04662 0.02607 2.24705 A3 2.03613 0.00775 0.02814 -0.01319 0.01391 2.05004 A4 2.01630 -0.00118 -0.00261 -0.03195 -0.03489 1.98141 A5 2.22927 -0.00641 -0.02751 0.04129 0.01344 2.24272 A6 2.03755 0.00758 0.02992 -0.00977 0.01979 2.05734 A7 2.11917 0.00343 0.00269 0.05097 0.02914 2.14831 A8 2.11431 -0.00099 -0.00430 0.02572 -0.00314 2.11117 A9 2.03840 -0.00126 0.00448 -0.02936 -0.05040 1.98800 A10 2.11359 0.00397 0.00613 0.05616 0.04957 2.16316 A11 2.12192 -0.00195 -0.00290 -0.00465 -0.02028 2.10164 A12 2.04068 -0.00133 -0.00118 -0.02528 -0.03942 2.00126 D1 -0.04684 0.00086 0.00554 0.01100 0.01637 -0.03047 D2 3.10727 0.00099 0.01523 0.05442 0.06896 -3.10696 D3 -3.12252 -0.00094 -0.01204 -0.06276 -0.07411 3.08655 D4 0.03159 -0.00081 -0.00236 -0.01934 -0.02153 0.01007 D5 -0.06462 0.00255 0.01121 0.07302 0.08358 0.01897 D6 -3.07546 -0.00375 -0.08806 -0.16915 -0.25574 2.95199 D7 -3.13991 0.00107 -0.00593 -0.00066 -0.00805 3.13522 D8 0.13243 -0.00523 -0.10519 -0.24283 -0.34737 -0.21494 D9 -0.07208 0.00349 0.04113 0.12498 0.16290 0.09081 D10 -3.04745 -0.00498 -0.09003 -0.21739 -0.30469 2.93105 D11 3.08216 0.00368 0.05152 0.16899 0.21778 -2.98324 D12 0.10680 -0.00479 -0.07965 -0.17338 -0.24981 -0.14301 Item Value Threshold Converged? Maximum Force 0.020398 0.000450 NO RMS Force 0.006670 0.000300 NO Maximum Displacement 0.201461 0.001800 NO RMS Displacement 0.094680 0.001200 NO Predicted change in Energy=-3.661164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330849 1.904064 -0.285441 2 6 0 -0.958994 1.586030 0.198748 3 1 0 -2.686371 2.872000 0.022865 4 1 0 -0.506385 2.384546 0.764693 5 6 0 -0.209710 0.470432 -0.042875 6 1 0 -0.520589 -0.312339 -0.712593 7 1 0 0.836764 0.442446 0.204379 8 6 0 -3.135180 1.170002 -1.051053 9 1 0 -2.883170 0.191669 -1.422775 10 1 0 -4.165365 1.447337 -1.180653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489151 0.000000 3 H 1.076266 2.160668 0.000000 4 H 2.159239 1.078321 2.353775 0.000000 5 C 2.571647 1.365418 3.450464 2.098574 0.000000 6 H 2.893431 2.150941 3.920653 3.075023 1.076057 7 H 3.522786 2.128981 4.283475 2.426881 1.075651 8 C 1.331149 2.543790 2.061923 3.417984 3.172411 9 H 2.128588 2.876810 3.051685 3.904207 3.021460 10 H 2.091758 3.493250 2.380240 4.248631 4.230377 6 7 8 9 10 6 H 0.000000 7 H 1.803593 0.000000 8 C 3.024561 4.228686 0.000000 9 H 2.517970 4.067976 1.076486 0.000000 10 H 4.074301 5.286720 1.074706 1.810897 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 -0.755126 0.545831 -0.010113 2 6 0 0.733531 0.564165 0.023549 3 1 0 -1.200484 1.524927 -0.047205 4 1 0 1.152968 1.556420 -0.024200 5 6 0 1.596535 -0.493877 0.035365 6 1 0 1.274219 -1.515991 -0.061040 7 1 0 2.649342 -0.351155 -0.132719 8 6 0 -1.575277 -0.502533 -0.025684 9 1 0 -1.242949 -1.526071 0.001718 10 1 0 -2.631072 -0.369643 0.124744 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601806 5.3894950 4.3283530 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7758501721 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.046012944 A.U. after 12 cycles Convg = 0.4158D-08 -V/T = 2.0035 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 -0.000113944 -0.007635081 -0.006133305 2 6 0.023876335 -0.034059474 -0.014672192 3 1 -0.000929239 -0.002321036 0.003815139 4 1 -0.000619582 -0.003874261 0.000811358 5 6 -0.021135534 0.046325469 -0.012255193 6 1 -0.006390787 -0.000887124 0.006570873 7 1 -0.004331321 -0.000982198 0.010081685 8 6 0.002572964 -0.005397014 0.019201874 9 1 0.003554545 0.002889626 0.000737617 10 1 0.003516564 0.005941093 -0.008157855 ------------------------------------------------------------------- Cartesian Forces: Max 0.046325469 RMS 0.013622905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054582627 RMS 0.011143110 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 5.10D-03 DEPred=-3.66D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.70D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00320 0.00434 0.00516 0.00762 Eigenvalues --- 0.01907 0.04688 0.13487 0.15966 0.15970 Eigenvalues --- 0.15999 0.16009 0.16414 0.20267 0.22004 Eigenvalues --- 0.26702 0.31259 0.31755 0.31867 0.36850 Eigenvalues --- 0.37090 0.37229 0.37230 0.45300 RFO step: Lambda=-8.95007655D-03 EMin= 2.37413682D-03 Quartic linear search produced a step of -0.70895. Iteration 1 RMS(Cart)= 0.12093102 RMS(Int)= 0.01680631 Iteration 2 RMS(Cart)= 0.01447009 RMS(Int)= 0.00392336 Iteration 3 RMS(Cart)= 0.00034781 RMS(Int)= 0.00390849 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00390849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81409 -0.01239 0.01325 -0.09076 -0.07751 2.73658 R2 2.03385 -0.00069 -0.00637 0.00906 0.00269 2.03654 R3 2.51551 -0.01450 0.00766 -0.10912 -0.10146 2.41405 R4 2.03773 -0.00270 -0.01078 0.01205 0.00127 2.03900 R5 2.58027 -0.05458 -0.04014 -0.10561 -0.14575 2.43451 R6 2.03345 -0.00160 -0.00833 0.00878 0.00045 2.03390 R7 2.03269 -0.00187 -0.00137 -0.01195 -0.01332 2.01937 R8 2.03426 -0.00205 -0.00572 -0.00083 -0.00655 2.02771 R9 2.03090 -0.00085 -0.00055 -0.01053 -0.01107 2.01983 A1 1.98585 0.00372 0.02728 -0.04824 -0.02057 1.96528 A2 2.24705 -0.00898 -0.01848 -0.03412 -0.05223 2.19483 A3 2.05004 0.00525 -0.00986 0.08006 0.07055 2.12058 A4 1.98141 0.00630 0.02474 -0.03036 -0.00724 1.97417 A5 2.24272 -0.00897 -0.00953 -0.04169 -0.05290 2.18981 A6 2.05734 0.00282 -0.01403 0.07638 0.06058 2.11792 A7 2.14831 -0.00203 -0.02066 0.02469 0.01453 2.16285 A8 2.11117 -0.00024 0.00223 -0.01656 -0.00383 2.10733 A9 1.98800 0.00565 0.03573 -0.02157 0.02467 2.01267 A10 2.16316 -0.00419 -0.03514 0.02767 -0.00044 2.16272 A11 2.10164 0.00258 0.01438 -0.01605 0.00536 2.10700 A12 2.00126 0.00329 0.02795 -0.02350 0.01149 2.01275 D1 -0.03047 0.00145 -0.01161 0.09621 0.08290 0.05243 D2 -3.10696 -0.00164 -0.04889 0.01141 -0.03633 3.13990 D3 3.08655 0.00161 0.05254 -0.01919 0.03220 3.11875 D4 0.01007 -0.00147 0.01526 -0.10399 -0.08703 -0.07696 D5 0.01897 -0.00150 -0.05926 0.17624 0.11737 0.13634 D6 2.95199 0.00899 0.18130 0.10186 0.28332 -3.04788 D7 3.13522 -0.00136 0.00571 0.05564 0.06120 -3.08676 D8 -0.21494 0.00913 0.24627 -0.01874 0.22715 0.01221 D9 0.09081 -0.00476 -0.11549 0.08065 -0.03343 0.05738 D10 2.93105 0.01013 0.21601 0.02148 0.23866 -3.11348 D11 -2.98324 -0.00805 -0.15439 -0.00370 -0.15926 3.14068 D12 -0.14301 0.00684 0.17710 -0.06287 0.11283 -0.03018 Item Value Threshold Converged? Maximum Force 0.054583 0.000450 NO RMS Force 0.011143 0.000300 NO Maximum Displacement 0.294726 0.001800 NO RMS Displacement 0.129384 0.001200 NO Predicted change in Energy=-5.902016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322645 1.879545 -0.244176 2 6 0 -0.951207 1.615156 0.138378 3 1 0 -2.670975 2.839513 0.100125 4 1 0 -0.522894 2.396870 0.746408 5 6 0 -0.290177 0.545296 -0.141134 6 1 0 -0.676551 -0.259705 -0.742048 7 1 0 0.713825 0.418231 0.202009 8 6 0 -3.050392 1.129710 -0.979045 9 1 0 -2.762597 0.148168 -1.303262 10 1 0 -4.026235 1.443402 -1.281963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448134 0.000000 3 H 1.077690 2.111426 0.000000 4 H 2.118486 1.078994 2.286453 0.000000 5 C 2.433467 1.288288 3.315092 2.066450 0.000000 6 H 2.744794 2.089423 3.780494 3.049017 1.076294 7 H 3.399215 2.051586 4.162914 2.396008 1.068603 8 C 1.277459 2.427112 2.057180 3.312269 2.943199 9 H 2.076749 2.740714 3.036647 3.778104 2.760636 10 H 2.041921 3.391558 2.386634 4.158940 4.008268 6 7 8 9 10 6 H 0.000000 7 H 1.812177 0.000000 8 C 2.760754 4.008792 0.000000 9 H 2.198388 3.797931 1.073018 0.000000 10 H 3.796375 5.071618 1.068846 1.809659 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 -0.726645 0.547188 0.021844 2 6 0 0.721044 0.553984 -0.013370 3 1 0 -1.146093 1.539713 0.002538 4 1 0 1.140341 1.548100 -0.000962 5 6 0 1.474043 -0.491227 0.001212 6 1 0 1.100725 -1.500648 -0.009358 7 1 0 2.538536 -0.397641 -0.001619 8 6 0 -1.469143 -0.491919 -0.007380 9 1 0 -1.096600 -1.496008 0.058825 10 1 0 -2.532706 -0.401677 -0.063261 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2301992 6.1189769 4.7996954 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 107.7289014207 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.047438761 A.U. after 12 cycles Convg = 0.3101D-08 -V/T = 1.9999 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 0.024810261 0.044873153 0.022974506 2 6 -0.011525040 0.028597356 0.023800444 3 1 -0.005667911 -0.002209010 -0.004041554 4 1 0.005054063 -0.004771461 -0.002261205 5 6 0.030710987 -0.034005802 -0.009952148 6 1 -0.000750125 0.002201171 0.002365458 7 1 0.004056038 -0.001934538 0.000507827 8 6 -0.044365285 -0.033120710 -0.030215503 9 1 0.002619468 0.001820678 -0.002879706 10 1 -0.004942456 -0.001450836 -0.000298118 ------------------------------------------------------------------- Cartesian Forces: Max 0.044873153 RMS 0.019178306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065031238 RMS 0.015620258 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 8 6 DE= 3.67D-03 DEPred=-5.90D-03 R=-6.22D-01 Trust test=-6.22D-01 RLast= 4.29D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60916. Iteration 1 RMS(Cart)= 0.05468657 RMS(Int)= 0.00147579 Iteration 2 RMS(Cart)= 0.00131734 RMS(Int)= 0.00062213 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00062213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73658 0.03172 0.05860 0.00000 0.05860 2.79518 R2 2.03654 -0.00143 -0.00712 0.00000 -0.00712 2.02942 R3 2.41405 0.06503 0.06839 0.00000 0.06839 2.48244 R4 2.03900 -0.00272 -0.01003 0.00000 -0.01003 2.02897 R5 2.43451 0.04701 0.05429 0.00000 0.05429 2.48881 R6 2.03390 -0.00270 -0.00743 0.00000 -0.00743 2.02647 R7 2.01937 0.00420 0.00694 0.00000 0.00694 2.02631 R8 2.02771 -0.00009 -0.00093 0.00000 -0.00093 2.02678 R9 2.01983 0.00417 0.00627 0.00000 0.00627 2.02610 A1 1.96528 0.00302 0.03597 0.00000 0.03664 2.00192 A2 2.19483 0.00890 0.01593 0.00000 0.01660 2.21143 A3 2.12058 -0.01172 -0.05145 0.00000 -0.05079 2.06979 A4 1.97417 0.00201 0.02567 0.00000 0.02581 1.99999 A5 2.18981 0.00962 0.02404 0.00000 0.02419 2.21400 A6 2.11792 -0.01152 -0.04896 0.00000 -0.04880 2.06912 A7 2.16285 -0.00311 -0.02661 0.00000 -0.02535 2.13749 A8 2.10733 0.00324 0.00425 0.00000 0.00550 2.11283 A9 2.01267 -0.00011 0.01567 0.00000 0.01693 2.02960 A10 2.16272 -0.00271 -0.02993 0.00000 -0.02895 2.13377 A11 2.10700 0.00339 0.00909 0.00000 0.01007 2.11707 A12 2.01275 -0.00063 0.01702 0.00000 0.01800 2.03075 D1 0.05243 -0.00190 -0.06047 0.00000 -0.05956 -0.00713 D2 3.13990 -0.00001 -0.01987 0.00000 -0.01950 3.12040 D3 3.11875 0.00043 0.02553 0.00000 0.02516 -3.13928 D4 -0.07696 0.00232 0.06613 0.00000 0.06522 -0.01175 D5 0.13634 -0.00513 -0.12242 0.00000 -0.12306 0.01328 D6 -3.04788 -0.00359 -0.01680 0.00000 -0.01740 -3.06528 D7 -3.08676 -0.00191 -0.03238 0.00000 -0.03178 -3.11854 D8 0.01221 -0.00037 0.07324 0.00000 0.07389 0.08609 D9 0.05738 -0.00230 -0.07887 0.00000 -0.07917 -0.02179 D10 -3.11348 -0.00136 0.04022 0.00000 0.04001 -3.07347 D11 3.14068 0.00019 -0.03565 0.00000 -0.03543 3.10525 D12 -0.03018 0.00114 0.08344 0.00000 0.08375 0.05357 Item Value Threshold Converged? Maximum Force 0.065031 0.000450 NO RMS Force 0.015620 0.000300 NO Maximum Displacement 0.118456 0.001800 NO RMS Displacement 0.054621 0.001200 NO Predicted change in Energy=-2.672663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329392 1.899789 -0.259049 2 6 0 -0.933599 1.617283 0.140728 3 1 0 -2.718756 2.833996 0.100070 4 1 0 -0.475531 2.384153 0.736448 5 6 0 -0.232423 0.539962 -0.146105 6 1 0 -0.638143 -0.278243 -0.708148 7 1 0 0.756608 0.403312 0.244945 8 6 0 -3.110439 1.129353 -0.981592 9 1 0 -2.789255 0.175658 -1.352568 10 1 0 -4.088920 1.450923 -1.279436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479145 0.000000 3 H 1.073924 2.160747 0.000000 4 H 2.159265 1.073685 2.374741 0.000000 5 C 2.501832 1.317020 3.391908 2.058894 0.000000 6 H 2.793893 2.097833 3.829908 3.033423 1.072362 7 H 3.466533 2.083599 4.243509 2.384004 1.072276 8 C 1.313650 2.497261 2.056506 3.386581 3.054243 9 H 2.092817 2.784183 3.030163 3.820309 2.850554 10 H 2.082932 3.464187 2.386059 4.241614 4.121511 6 7 8 9 10 6 H 0.000000 7 H 1.821602 0.000000 8 C 2.858033 4.121357 0.000000 9 H 2.290980 3.895769 1.072528 0.000000 10 H 3.901826 5.186556 1.072167 1.822300 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 -0.741352 0.556171 0.005851 2 6 0 0.737725 0.557225 -0.008371 3 1 0 -1.190665 1.531383 0.025651 4 1 0 1.183888 1.533810 -0.004135 5 6 0 1.528393 -0.496047 -0.010356 6 1 0 1.150874 -1.499350 0.018332 7 1 0 2.593951 -0.387940 0.041360 8 6 0 -1.525802 -0.497543 0.006637 9 1 0 -1.140084 -1.498309 0.008547 10 1 0 -2.591748 -0.398426 -0.052324 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0360693 5.7337881 4.5505651 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6639004398 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053319878 A.U. after 12 cycles Convg = 0.1880D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004705439 0.004348954 0.005031741 2 6 -0.002936081 0.002538935 0.002247972 3 1 0.000762099 0.001950443 -0.001440056 4 1 0.000445547 0.000879762 0.000490221 5 6 -0.001191947 -0.005449426 0.004888642 6 1 0.000925535 0.000035434 -0.002064923 7 1 0.001696673 0.001052016 -0.002950152 8 6 -0.001846475 -0.002861447 -0.008336152 9 1 -0.000582587 -0.000600699 -0.000909778 10 1 -0.001978204 -0.001893971 0.003042486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008336152 RMS 0.002979737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009173744 RMS 0.002217874 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 6 9 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.00318 0.00509 0.00763 Eigenvalues --- 0.02916 0.04949 0.15373 0.15899 0.16000 Eigenvalues --- 0.16015 0.16240 0.16631 0.21800 0.22590 Eigenvalues --- 0.31436 0.31800 0.32460 0.36535 0.37040 Eigenvalues --- 0.37230 0.37243 0.40606 0.63562 RFO step: Lambda=-1.40980546D-03 EMin= 2.37136770D-03 Quartic linear search produced a step of -0.00038. Iteration 1 RMS(Cart)= 0.04050436 RMS(Int)= 0.00143871 Iteration 2 RMS(Cart)= 0.00175549 RMS(Int)= 0.00022827 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00022826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79518 -0.00011 0.00001 -0.00376 -0.00375 2.79143 R2 2.02942 0.00094 0.00000 0.00278 0.00278 2.03220 R3 2.48244 0.00917 0.00002 0.01739 0.01741 2.49984 R4 2.02897 0.00109 0.00000 0.00373 0.00373 2.03270 R5 2.48881 0.00436 0.00001 0.00100 0.00101 2.48982 R6 2.02647 0.00071 0.00000 0.00312 0.00312 2.02959 R7 2.02631 0.00035 0.00000 0.00157 0.00157 2.02788 R8 2.02678 0.00067 0.00000 0.00286 0.00286 2.02965 R9 2.02610 0.00039 0.00000 0.00148 0.00148 2.02758 A1 2.00192 -0.00030 0.00001 -0.00494 -0.00533 1.99659 A2 2.21143 -0.00022 0.00000 0.00267 0.00227 2.21370 A3 2.06979 0.00052 -0.00001 0.00269 0.00227 2.07206 A4 1.99999 0.00029 0.00001 -0.00068 -0.00083 1.99915 A5 2.21400 -0.00071 0.00001 -0.00015 -0.00030 2.21370 A6 2.06912 0.00043 -0.00001 0.00044 0.00027 2.06939 A7 2.13749 0.00058 -0.00001 0.00801 0.00741 2.14491 A8 2.11283 0.00048 0.00000 0.00404 0.00346 2.11629 A9 2.02960 -0.00071 0.00000 -0.00727 -0.00785 2.02175 A10 2.13377 0.00107 -0.00001 0.01063 0.01044 2.14420 A11 2.11707 0.00003 0.00000 -0.00048 -0.00066 2.11641 A12 2.03075 -0.00094 0.00000 -0.00828 -0.00846 2.02229 D1 -0.00713 -0.00028 -0.00002 0.04884 0.04877 0.04163 D2 3.12040 0.00057 0.00000 0.01511 0.01505 3.13545 D3 -3.13928 -0.00039 0.00001 -0.00526 -0.00520 3.13871 D4 -0.01175 0.00046 0.00002 -0.03899 -0.03892 -0.05066 D5 0.01328 -0.00018 -0.00003 -0.04625 -0.04623 -0.03295 D6 -3.06528 -0.00347 0.00000 -0.08268 -0.08264 3.13526 D7 -3.11854 -0.00029 -0.00001 -0.10219 -0.10224 3.06241 D8 0.08609 -0.00358 0.00002 -0.13862 -0.13865 -0.05256 D9 -0.02179 0.00135 -0.00002 0.00587 0.00586 -0.01593 D10 -3.07347 -0.00350 0.00001 -0.05967 -0.05966 -3.13313 D11 3.10525 0.00222 -0.00001 -0.02906 -0.02907 3.07618 D12 0.05357 -0.00262 0.00002 -0.09460 -0.09459 -0.04102 Item Value Threshold Converged? Maximum Force 0.009174 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.131717 0.001800 NO RMS Displacement 0.040342 0.001200 NO Predicted change in Energy=-7.458593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327537 1.898934 -0.254907 2 6 0 -0.933381 1.618000 0.144357 3 1 0 -2.701197 2.851286 0.076574 4 1 0 -0.479524 2.382140 0.750281 5 6 0 -0.239048 0.530591 -0.122841 6 1 0 -0.643736 -0.299988 -0.670444 7 1 0 0.771457 0.416972 0.219979 8 6 0 -3.109856 1.132385 -0.996755 9 1 0 -2.780734 0.202770 -1.422269 10 1 0 -4.116292 1.423097 -1.228683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477161 0.000000 3 H 1.075396 2.156562 0.000000 4 H 2.158482 1.075658 2.368504 0.000000 5 C 2.500318 1.317556 3.389332 2.061166 0.000000 6 H 2.800556 2.103918 3.836887 3.039611 1.074012 7 H 3.467779 2.086783 4.243321 2.389154 1.073105 8 C 1.322860 2.504995 2.067283 3.395978 3.060624 9 H 2.108339 2.805335 3.044256 3.842551 2.873352 10 H 2.091484 3.471909 2.397064 4.249959 4.129465 6 7 8 9 10 6 H 0.000000 7 H 1.819246 0.000000 8 C 2.870525 4.129993 0.000000 9 H 2.320510 3.919302 1.074042 0.000000 10 H 3.916541 5.196249 1.072949 1.819447 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 -0.736651 0.559709 0.010779 2 6 0 0.740325 0.556781 -0.012418 3 1 0 -1.179160 1.539754 -0.002421 4 1 0 1.189335 1.534149 0.001140 5 6 0 1.528484 -0.498922 0.003376 6 1 0 1.155186 -1.504869 0.050514 7 1 0 2.596627 -0.396523 -0.008424 8 6 0 -1.532135 -0.497172 -0.002082 9 1 0 -1.162608 -1.503879 -0.061722 10 1 0 -2.599524 -0.391007 0.022982 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9070959 5.7141559 4.5328852 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4499773273 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053572911 A.U. after 11 cycles Convg = 0.6744D-08 -V/T = 2.0021 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 -0.000969469 0.000305631 -0.005325516 2 6 -0.002340597 0.000965383 0.004177178 3 1 -0.001796524 -0.001895437 0.002522475 4 1 0.000988434 0.001016336 -0.002724389 5 6 0.001734554 -0.004171703 0.000035886 6 1 0.000277066 0.001415831 -0.001317257 7 1 -0.000244765 0.000138047 0.000243607 8 6 0.002284625 0.002115323 0.000230525 9 1 -0.000333964 -0.000561633 0.002506383 10 1 0.000400639 0.000672222 -0.000348892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325516 RMS 0.001978443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004019535 RMS 0.001315283 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 6 9 10 DE= -2.53D-04 DEPred=-7.46D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 2.39D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00241 0.00512 0.00745 0.01151 Eigenvalues --- 0.03221 0.03952 0.15431 0.15876 0.16001 Eigenvalues --- 0.16032 0.16183 0.16737 0.21763 0.22359 Eigenvalues --- 0.31446 0.31750 0.32063 0.36719 0.37126 Eigenvalues --- 0.37232 0.37237 0.43404 0.65482 RFO step: Lambda=-9.68805831D-04 EMin= 2.38703043D-03 Quartic linear search produced a step of -0.39105. Iteration 1 RMS(Cart)= 0.05710624 RMS(Int)= 0.00367568 Iteration 2 RMS(Cart)= 0.00330483 RMS(Int)= 0.00074524 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00074521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79143 0.00062 0.00147 -0.01562 -0.01416 2.77727 R2 2.03220 -0.00028 -0.00109 0.00534 0.00425 2.03645 R3 2.49984 -0.00402 -0.00681 0.01697 0.01016 2.51000 R4 2.03270 -0.00040 -0.00146 0.00670 0.00524 2.03794 R5 2.48982 0.00330 -0.00040 -0.00295 -0.00335 2.48647 R6 2.02959 -0.00053 -0.00122 0.00455 0.00334 2.03292 R7 2.02788 -0.00017 -0.00061 0.00028 -0.00033 2.02754 R8 2.02965 -0.00061 -0.00112 0.00282 0.00170 2.03134 R9 2.02758 -0.00012 -0.00058 0.00046 -0.00011 2.02747 A1 1.99659 0.00128 0.00208 -0.00898 -0.00709 1.98951 A2 2.21370 -0.00099 -0.00089 -0.00516 -0.00624 2.20746 A3 2.07206 -0.00024 -0.00089 0.01522 0.01414 2.08620 A4 1.99915 0.00051 0.00033 -0.00112 -0.00152 1.99763 A5 2.21370 -0.00076 0.00012 -0.00866 -0.00928 2.20443 A6 2.06939 0.00030 -0.00011 0.01226 0.01141 2.08080 A7 2.14491 -0.00058 -0.00290 0.01144 0.00702 2.15193 A8 2.11629 0.00006 -0.00135 0.00340 0.00052 2.11682 A9 2.02175 0.00055 0.00307 -0.01210 -0.01056 2.01119 A10 2.14420 -0.00059 -0.00408 0.01618 0.01035 2.15455 A11 2.11641 -0.00013 0.00026 -0.00083 -0.00233 2.11408 A12 2.02229 0.00075 0.00331 -0.01254 -0.01099 2.01130 D1 0.04163 -0.00182 -0.01907 -0.05564 -0.07440 -0.03277 D2 3.13545 -0.00033 -0.00589 0.00724 0.00137 3.13682 D3 3.13871 -0.00040 0.00203 -0.02610 -0.02409 3.11462 D4 -0.05066 0.00110 0.01522 0.03678 0.05169 0.00103 D5 -0.03295 0.00131 0.01808 0.09664 0.11450 0.08155 D6 3.13526 -0.00012 0.03232 -0.03525 -0.00302 3.13224 D7 3.06241 0.00282 0.03998 0.12675 0.16682 -3.05396 D8 -0.05256 0.00140 0.05422 -0.00514 0.04930 -0.00326 D9 -0.01593 0.00075 -0.00229 0.08765 0.08518 0.06925 D10 -3.13313 -0.00057 0.02333 -0.05315 -0.02989 3.12017 D11 3.07618 0.00230 0.01137 0.15243 0.16387 -3.04314 D12 -0.04102 0.00098 0.03699 0.01163 0.04880 0.00778 Item Value Threshold Converged? Maximum Force 0.004020 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.178438 0.001800 NO RMS Displacement 0.056783 0.001200 NO Predicted change in Energy=-6.821995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317268 1.908539 -0.263243 2 6 0 -0.944469 1.611910 0.169609 3 1 0 -2.691912 2.856382 0.086833 4 1 0 -0.481500 2.392523 0.752115 5 6 0 -0.255868 0.526846 -0.112798 6 1 0 -0.619531 -0.251604 -0.760148 7 1 0 0.752773 0.401836 0.230997 8 6 0 -3.094642 1.132924 -1.010453 9 1 0 -2.815690 0.144517 -1.327844 10 1 0 -4.091741 1.432313 -1.269775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469669 0.000000 3 H 1.077645 2.146887 0.000000 4 H 2.152960 1.078430 2.354504 0.000000 5 C 2.486179 1.315785 3.376523 2.068753 0.000000 6 H 2.792032 2.107775 3.830368 3.049164 1.075777 7 H 3.455370 2.085348 4.232191 2.399548 1.072930 8 C 1.328236 2.499043 2.082436 3.394370 3.038380 9 H 2.119805 2.810173 3.061184 3.850741 2.859231 10 H 2.094911 3.465459 2.414100 4.247810 4.107602 6 7 8 9 10 6 H 0.000000 7 H 1.814545 0.000000 8 C 2.847058 4.108319 0.000000 9 H 2.302673 3.902580 1.074941 0.000000 10 H 3.892498 5.175280 1.072889 1.813863 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 -0.729681 0.565838 -0.001605 2 6 0 0.739954 0.559603 0.006196 3 1 0 -1.163688 1.552208 0.003980 4 1 0 1.190697 1.539073 -0.015713 5 6 0 1.514497 -0.504057 0.006867 6 1 0 1.137346 -1.509293 -0.060618 7 1 0 2.583618 -0.414774 -0.006799 8 6 0 -1.523841 -0.498811 -0.008187 9 1 0 -1.161922 -1.508376 0.064562 10 1 0 -2.591621 -0.394277 -0.005046 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6262100 5.7880976 4.5668367 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5808196300 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.052984017 A.U. after 11 cycles Convg = 0.7835D-08 -V/T = 2.0021 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 -0.008252940 -0.003417041 -0.006806619 2 6 0.000957227 0.004064680 0.002259183 3 1 -0.001246066 -0.001445112 -0.003956163 4 1 -0.000893863 -0.003940549 0.001232435 5 6 0.008527321 -0.003271941 -0.006862858 6 1 -0.002375575 0.000284725 0.004261690 7 1 -0.000213355 -0.000022423 0.001407586 8 6 -0.000049198 0.003180094 0.010896563 9 1 0.003182670 0.003168996 -0.001872384 10 1 0.000363780 0.001398570 -0.000559433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896563 RMS 0.004070872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011332939 RMS 0.003173652 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 6 9 11 10 DE= 5.89D-04 DEPred=-6.82D-04 R=-8.63D-01 Trust test=-8.63D-01 RLast= 3.01D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00264 0.00509 0.00751 0.02616 Eigenvalues --- 0.03428 0.04741 0.14193 0.15806 0.15999 Eigenvalues --- 0.16026 0.16130 0.16802 0.21734 0.22475 Eigenvalues --- 0.31352 0.31801 0.33127 0.36150 0.37198 Eigenvalues --- 0.37230 0.37328 0.41997 0.63265 RFO step: Lambda=-5.52802332D-04 EMin= 2.44929887D-03 Quartic linear search produced a step of -0.65792. Iteration 1 RMS(Cart)= 0.04288043 RMS(Int)= 0.00185616 Iteration 2 RMS(Cart)= 0.00187534 RMS(Int)= 0.00029779 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00029778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77727 0.00687 0.00931 0.00935 0.01867 2.79594 R2 2.03645 -0.00212 -0.00280 -0.00342 -0.00622 2.03024 R3 2.51000 -0.01133 -0.00668 -0.02634 -0.03303 2.47697 R4 2.03794 -0.00257 -0.00345 -0.00533 -0.00877 2.02917 R5 2.48647 0.00585 0.00220 0.01374 0.01594 2.50241 R6 2.03292 -0.00197 -0.00219 -0.00521 -0.00740 2.02552 R7 2.02754 0.00025 0.00022 -0.00181 -0.00159 2.02595 R8 2.03134 -0.00154 -0.00112 -0.00506 -0.00617 2.02517 R9 2.02747 0.00019 0.00007 -0.00139 -0.00131 2.02615 A1 1.98951 0.00260 0.00466 0.01393 0.01877 2.00828 A2 2.20746 0.00124 0.00411 -0.00572 -0.00143 2.20603 A3 2.08620 -0.00384 -0.00930 -0.00846 -0.01758 2.06863 A4 1.99763 0.00036 0.00100 0.00439 0.00592 2.00355 A5 2.20443 0.00230 0.00610 -0.00374 0.00289 2.20731 A6 2.08080 -0.00264 -0.00751 -0.00178 -0.00876 2.07204 A7 2.15193 -0.00161 -0.00462 -0.01182 -0.01571 2.13622 A8 2.11682 0.00034 -0.00035 -0.00210 -0.00171 2.11510 A9 2.01119 0.00159 0.00695 0.01255 0.02022 2.03141 A10 2.15455 -0.00220 -0.00681 -0.01325 -0.02023 2.13432 A11 2.11408 0.00029 0.00153 0.00091 0.00227 2.11635 A12 2.01130 0.00222 0.00723 0.01410 0.02116 2.03246 D1 -0.03277 0.00109 0.04895 -0.05410 -0.00542 -0.03819 D2 3.13682 0.00003 -0.00090 -0.00610 -0.00710 3.12973 D3 3.11462 0.00074 0.01585 -0.00260 0.01334 3.12796 D4 0.00103 -0.00032 -0.03401 0.04540 0.01167 0.01269 D5 0.08155 -0.00318 -0.07533 -0.01080 -0.08596 -0.00441 D6 3.13224 0.00117 0.00199 0.01449 0.01665 -3.13429 D7 -3.05396 -0.00357 -0.10975 0.04320 -0.06673 -3.12069 D8 -0.00326 0.00078 -0.03243 0.06850 0.03588 0.03262 D9 0.06925 -0.00293 -0.05604 -0.05309 -0.10904 -0.03979 D10 3.12017 0.00161 0.01967 -0.07148 -0.05174 3.06842 D11 -3.04314 -0.00408 -0.10781 -0.00311 -0.11100 3.12905 D12 0.00778 0.00046 -0.03211 -0.02150 -0.05370 -0.04592 Item Value Threshold Converged? Maximum Force 0.011333 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.136978 0.001800 NO RMS Displacement 0.043134 0.001200 NO Predicted change in Energy=-4.965456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327535 1.907858 -0.265660 2 6 0 -0.944784 1.609738 0.168139 3 1 0 -2.722145 2.844223 0.083259 4 1 0 -0.479936 2.381345 0.752571 5 6 0 -0.247320 0.521203 -0.118551 6 1 0 -0.656504 -0.289701 -0.687662 7 1 0 0.775745 0.421176 0.185923 8 6 0 -3.096947 1.137349 -0.995323 9 1 0 -2.771707 0.183208 -1.359081 10 1 0 -4.088716 1.439787 -1.268322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479547 0.000000 3 H 1.074356 2.165681 0.000000 4 H 2.162083 1.073788 2.385317 0.000000 5 C 2.504346 1.324219 3.400281 2.067146 0.000000 6 H 2.792794 2.103181 3.831797 3.039726 1.071860 7 H 3.470518 2.091223 4.256399 2.395848 1.072087 8 C 1.310759 2.491707 2.053590 3.383993 3.044461 9 H 2.089803 2.775795 3.027177 3.813541 2.832964 10 H 2.079947 3.460724 2.380488 4.241913 4.113647 6 7 8 9 10 6 H 0.000000 7 H 1.822041 0.000000 8 C 2.843745 4.111689 0.000000 9 H 2.269037 3.876606 1.071674 0.000000 10 H 3.886948 5.178356 1.072195 1.822564 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 -0.744856 0.556934 -0.002543 2 6 0 0.734643 0.564098 0.006903 3 1 0 -1.204838 1.527706 0.013541 4 1 0 1.180341 1.540899 -0.008423 5 6 0 1.526937 -0.496947 0.003784 6 1 0 1.145724 -1.498392 0.029677 7 1 0 2.592412 -0.394020 -0.055715 8 6 0 -1.517514 -0.501880 -0.002185 9 1 0 -1.123135 -1.498343 0.001340 10 1 0 -2.585765 -0.411078 -0.016178 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8595405 5.7609337 4.5597832 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6510711849 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053555502 A.U. after 12 cycles Convg = 0.1766D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005349307 0.004245080 0.010834498 2 6 0.002891896 -0.003213353 -0.003089973 3 1 0.001245139 0.001396702 -0.000593851 4 1 0.000793022 0.000769731 -0.000151529 5 6 -0.002693725 0.006377358 -0.000040958 6 1 0.000348784 -0.000683762 -0.000933325 7 1 -0.000481850 -0.001385016 0.002464010 8 6 -0.006124593 -0.005670629 -0.007435445 9 1 -0.000604151 -0.001052302 -0.001267251 10 1 -0.000723829 -0.000783810 0.000213824 ------------------------------------------------------------------- Cartesian Forces: Max 0.010834498 RMS 0.003578558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013512887 RMS 0.002707608 Search for a local minimum. Step number 12 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 5 7 8 6 9 11 12 10 DE= 1.74D-05 DEPred=-4.97D-04 R=-3.51D-02 Trust test=-3.51D-02 RLast= 2.01D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.50734. Iteration 1 RMS(Cart)= 0.01739265 RMS(Int)= 0.00027055 Iteration 2 RMS(Cart)= 0.00028536 RMS(Int)= 0.00008448 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79594 -0.00009 -0.00229 0.00000 -0.00229 2.79365 R2 2.03024 0.00057 0.00100 0.00000 0.00100 2.03124 R3 2.47697 0.01351 0.01160 0.00000 0.01160 2.48858 R4 2.02917 0.00081 0.00179 0.00000 0.00179 2.03096 R5 2.50241 -0.00535 -0.00639 0.00000 -0.00639 2.49602 R6 2.02552 0.00088 0.00206 0.00000 0.00206 2.02759 R7 2.02595 0.00037 0.00098 0.00000 0.00098 2.02693 R8 2.02517 0.00118 0.00227 0.00000 0.00227 2.02744 R9 2.02615 0.00039 0.00072 0.00000 0.00072 2.02688 A1 2.00828 -0.00175 -0.00593 0.00000 -0.00577 2.00252 A2 2.20603 0.00134 0.00389 0.00000 0.00406 2.21009 A3 2.06863 0.00043 0.00175 0.00000 0.00191 2.07054 A4 2.00355 -0.00010 -0.00223 0.00000 -0.00204 2.00151 A5 2.20731 0.00072 0.00324 0.00000 0.00343 2.21074 A6 2.07204 -0.00060 -0.00135 0.00000 -0.00116 2.07088 A7 2.13622 0.00065 0.00441 0.00000 0.00452 2.14074 A8 2.11510 -0.00011 0.00060 0.00000 0.00071 2.11582 A9 2.03141 -0.00049 -0.00490 0.00000 -0.00479 2.02662 A10 2.13432 0.00123 0.00501 0.00000 0.00502 2.13934 A11 2.11635 0.00005 0.00003 0.00000 0.00004 2.11639 A12 2.03246 -0.00128 -0.00516 0.00000 -0.00515 2.02731 D1 -0.03819 0.00087 0.04050 0.00000 0.04053 0.00235 D2 3.12973 -0.00004 0.00290 0.00000 0.00293 3.13266 D3 3.12796 -0.00010 0.00545 0.00000 0.00542 3.13339 D4 0.01269 -0.00101 -0.03214 0.00000 -0.03218 -0.01949 D5 -0.00441 0.00017 -0.01448 0.00000 -0.01451 -0.01893 D6 -3.13429 -0.00019 -0.00691 0.00000 -0.00695 -3.14124 D7 -3.12069 -0.00081 -0.05078 0.00000 -0.05075 3.11175 D8 0.03262 -0.00116 -0.04322 0.00000 -0.04319 -0.01057 D9 -0.03979 0.00099 0.01211 0.00000 0.01210 -0.02769 D10 3.06842 0.00294 0.04142 0.00000 0.04141 3.10984 D11 3.12905 0.00004 -0.02683 0.00000 -0.02682 3.10223 D12 -0.04592 0.00199 0.00249 0.00000 0.00249 -0.04343 Item Value Threshold Converged? Maximum Force 0.013513 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.061326 0.001800 NO RMS Displacement 0.017332 0.001200 NO Predicted change in Energy=-2.498682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327641 1.903370 -0.260224 2 6 0 -0.938984 1.613933 0.156111 3 1 0 -2.711594 2.847924 0.080029 4 1 0 -0.479719 2.381851 0.751458 5 6 0 -0.243127 0.525891 -0.120588 6 1 0 -0.649942 -0.295138 -0.678834 7 1 0 0.773747 0.418783 0.203407 8 6 0 -3.103585 1.134948 -0.996200 9 1 0 -2.776036 0.192884 -1.391533 10 1 0 -4.102967 1.431741 -1.248333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478337 0.000000 3 H 1.074883 2.161173 0.000000 4 H 2.160384 1.074737 2.376826 0.000000 5 C 2.502428 1.320838 3.394910 2.064226 0.000000 6 H 2.797025 2.103623 3.834726 3.039898 1.072952 7 H 3.469519 2.089035 4.250123 2.392733 1.072604 8 C 1.316898 2.498549 2.060634 3.390243 3.052845 9 H 2.099209 2.790940 3.036262 3.828454 2.853388 10 H 2.085803 3.466475 2.388732 4.246151 4.121982 6 7 8 9 10 6 H 0.000000 7 H 1.820694 0.000000 8 C 2.857662 4.121366 0.000000 9 H 2.294859 3.898182 1.072875 0.000000 10 H 3.902541 5.188061 1.072577 1.820995 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 -0.740775 0.558342 0.004257 2 6 0 0.737542 0.560417 -0.002927 3 1 0 -1.191911 1.533969 0.005605 4 1 0 1.184894 1.537625 -0.003654 5 6 0 1.527812 -0.497905 0.003613 6 1 0 1.150788 -1.501764 0.040285 7 1 0 2.594914 -0.395308 -0.031686 8 6 0 -1.525028 -0.499546 -0.002171 9 1 0 -1.142969 -1.501679 -0.030852 10 1 0 -2.593024 -0.400693 0.003666 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8845437 5.7366540 4.5455493 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5460592686 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053820353 A.U. after 11 cycles Convg = 0.4652D-08 -V/T = 2.0020 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 0.002100891 0.002135571 0.002569858 2 6 0.000236737 -0.001136368 0.000600302 3 1 -0.000286393 -0.000321452 0.000966953 4 1 0.000879792 0.000873280 -0.001462865 5 6 -0.000463201 0.001079882 -0.000040583 6 1 0.000305830 0.000388071 -0.001105434 7 1 -0.000393712 -0.000600315 0.001340334 8 6 -0.001751936 -0.001612943 -0.003440985 9 1 -0.000493396 -0.000750338 0.000652588 10 1 -0.000134611 -0.000055388 -0.000080167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440985 RMS 0.001238478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004416784 RMS 0.000934457 Search for a local minimum. Step number 13 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 5 7 8 6 9 11 12 10 13 ITU= 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00481 0.00513 0.00747 0.03173 Eigenvalues --- 0.03538 0.05049 0.15161 0.15794 0.16000 Eigenvalues --- 0.16068 0.16113 0.17226 0.21897 0.22804 Eigenvalues --- 0.31680 0.31837 0.33905 0.36607 0.37221 Eigenvalues --- 0.37241 0.37410 0.57473 0.64394 RFO step: Lambda=-3.79167878D-04 EMin= 2.37552920D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.03816275 RMS(Int)= 0.00147023 Iteration 2 RMS(Cart)= 0.00152760 RMS(Int)= 0.00027573 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00027572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79365 0.00022 0.00000 0.00294 0.00294 2.79659 R2 2.03124 0.00013 0.00000 -0.00115 -0.00115 2.03009 R3 2.48858 0.00442 0.00000 -0.01134 -0.01134 2.47723 R4 2.03096 0.00019 0.00000 -0.00141 -0.00141 2.02955 R5 2.49602 -0.00105 0.00000 0.00488 0.00488 2.50090 R6 2.02759 0.00016 0.00000 -0.00120 -0.00120 2.02638 R7 2.02693 0.00009 0.00000 -0.00013 -0.00013 2.02680 R8 2.02744 0.00027 0.00000 -0.00119 -0.00119 2.02625 R9 2.02688 0.00013 0.00000 -0.00001 -0.00001 2.02687 A1 2.00252 -0.00021 0.00000 0.00599 0.00599 2.00850 A2 2.21009 0.00015 0.00000 -0.00247 -0.00247 2.20762 A3 2.07054 0.00007 0.00000 -0.00347 -0.00348 2.06706 A4 2.00151 0.00021 0.00000 0.00270 0.00263 2.00414 A5 2.21074 -0.00009 0.00000 -0.00179 -0.00186 2.20888 A6 2.07088 -0.00012 0.00000 -0.00070 -0.00076 2.07012 A7 2.14074 0.00001 0.00000 -0.00306 -0.00320 2.13754 A8 2.11582 -0.00005 0.00000 0.00021 0.00007 2.11589 A9 2.02662 0.00004 0.00000 0.00296 0.00282 2.02944 A10 2.13934 0.00029 0.00000 -0.00241 -0.00331 2.13603 A11 2.11639 -0.00003 0.00000 -0.00030 -0.00120 2.11518 A12 2.02731 -0.00024 0.00000 0.00398 0.00308 2.03038 D1 0.00235 -0.00051 0.00000 -0.02216 -0.02217 -0.01983 D2 3.13266 -0.00020 0.00000 -0.00064 -0.00064 3.13202 D3 3.13339 -0.00024 0.00000 -0.01622 -0.01622 3.11717 D4 -0.01949 0.00007 0.00000 0.00530 0.00532 -0.01417 D5 -0.01893 0.00076 0.00000 0.00829 0.00827 -0.01065 D6 -3.14124 -0.00014 0.00000 -0.07373 -0.07370 3.06825 D7 3.11175 0.00103 0.00000 0.01449 0.01446 3.12620 D8 -0.01057 0.00013 0.00000 -0.06753 -0.06752 -0.07808 D9 -0.02769 0.00086 0.00000 0.05451 0.05452 0.02683 D10 3.10984 0.00115 0.00000 0.08660 0.08661 -3.08674 D11 3.10223 0.00118 0.00000 0.07681 0.07680 -3.10416 D12 -0.04343 0.00148 0.00000 0.10890 0.10889 0.06545 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.116717 0.001800 NO RMS Displacement 0.038240 0.001200 NO Predicted change in Energy=-1.969806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326221 1.909231 -0.269839 2 6 0 -0.938011 1.617395 0.151801 3 1 0 -2.716734 2.850774 0.069377 4 1 0 -0.471635 2.390075 0.733964 5 6 0 -0.242053 0.526943 -0.127482 6 1 0 -0.634394 -0.267473 -0.731494 7 1 0 0.745394 0.381683 0.265171 8 6 0 -3.095444 1.142494 -1.003906 9 1 0 -2.765683 0.197119 -1.387612 10 1 0 -4.115067 1.407945 -1.204687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479890 0.000000 3 H 1.074276 2.166073 0.000000 4 H 2.162942 1.073990 2.386292 0.000000 5 C 2.504943 1.323420 3.400439 2.065443 0.000000 6 H 2.795254 2.103597 3.834188 3.039181 1.072315 7 H 3.471953 2.091337 4.256886 2.394695 1.072534 8 C 1.310895 2.493132 2.052700 3.385413 3.047763 9 H 2.091381 2.779813 3.027721 3.817433 2.839968 10 H 2.079712 3.460869 2.379145 4.242352 4.115431 6 7 8 9 10 6 H 0.000000 7 H 1.821692 0.000000 8 C 2.849383 4.115997 0.000000 9 H 2.277878 3.885025 1.072244 0.000000 10 H 3.891789 5.180520 1.072571 1.822196 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 -0.744767 0.556440 0.000028 2 6 0 0.735104 0.563056 -0.003360 3 1 0 -1.204450 1.527389 0.004619 4 1 0 1.181682 1.539652 -0.020163 5 6 0 1.528171 -0.496410 0.001133 6 1 0 1.149143 -1.499352 -0.016328 7 1 0 2.594620 -0.392568 0.048381 8 6 0 -1.519579 -0.500945 -0.006877 9 1 0 -1.128716 -1.499234 -0.025653 10 1 0 -2.585852 -0.408736 0.063602 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8951004 5.7501233 4.5548064 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6255465858 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053383878 A.U. after 11 cycles Convg = 0.6363D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008356583 0.007737860 0.003850806 2 6 0.002858790 -0.001752835 -0.003769166 3 1 0.000182609 -0.000029321 0.002323976 4 1 -0.000509433 -0.000497187 0.002354110 5 6 -0.003518039 0.003149581 0.002986632 6 1 -0.000321642 -0.001142269 0.000656775 7 1 0.001082356 0.001177520 -0.002137088 8 6 -0.008338879 -0.009084139 -0.002103537 9 1 -0.000601719 -0.000802822 -0.000771968 10 1 0.000809375 0.001243612 -0.003390540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009084139 RMS 0.003621397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013335625 RMS 0.002694551 Search for a local minimum. Step number 14 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 5 7 8 6 9 11 12 10 14 13 DE= 4.36D-04 DEPred=-1.97D-04 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.99D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00510 0.00744 0.02195 0.03348 Eigenvalues --- 0.03850 0.05098 0.15367 0.15755 0.16001 Eigenvalues --- 0.16066 0.16102 0.17306 0.21880 0.22771 Eigenvalues --- 0.31686 0.31841 0.34202 0.36618 0.37222 Eigenvalues --- 0.37240 0.37441 0.56253 0.64858 RFO step: Lambda=-3.62960313D-04 EMin= 2.39606059D-03 Quartic linear search produced a step of -0.76724. Iteration 1 RMS(Cart)= 0.03299586 RMS(Int)= 0.00190928 Iteration 2 RMS(Cart)= 0.00187751 RMS(Int)= 0.00063084 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00063084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79659 -0.00054 -0.00225 0.00118 -0.00107 2.79552 R2 2.03009 0.00064 0.00088 0.00026 0.00114 2.03123 R3 2.47723 0.01334 0.00870 0.01622 0.02492 2.50215 R4 2.02955 0.00070 0.00108 0.00051 0.00160 2.03114 R5 2.50090 -0.00439 -0.00374 -0.00659 -0.01033 2.49057 R6 2.02638 0.00059 0.00092 0.00054 0.00146 2.02784 R7 2.02680 0.00005 0.00010 0.00025 0.00035 2.02714 R8 2.02625 0.00080 0.00092 0.00096 0.00187 2.02812 R9 2.02687 0.00017 0.00001 0.00034 0.00035 2.02722 A1 2.00850 -0.00172 -0.00459 -0.00257 -0.00717 2.00134 A2 2.20762 0.00093 0.00190 0.00263 0.00453 2.21214 A3 2.06706 0.00079 0.00267 -0.00002 0.00265 2.06970 A4 2.00414 -0.00012 -0.00202 0.00036 -0.00161 2.00253 A5 2.20888 0.00020 0.00143 0.00091 0.00238 2.21127 A6 2.07012 -0.00008 0.00059 -0.00137 -0.00074 2.06938 A7 2.13754 0.00050 0.00245 0.00115 0.00248 2.14002 A8 2.11589 -0.00021 -0.00005 -0.00022 -0.00139 2.11449 A9 2.02944 -0.00026 -0.00216 0.00068 -0.00261 2.02684 A10 2.13603 0.00090 0.00254 0.00385 0.00463 2.14066 A11 2.11518 0.00035 0.00092 0.00077 -0.00007 2.11511 A12 2.03038 -0.00109 -0.00236 -0.00096 -0.00509 2.02530 D1 -0.01983 0.00016 0.01701 -0.02065 -0.00362 -0.02345 D2 3.13202 -0.00030 0.00049 -0.00845 -0.00795 3.12407 D3 3.11717 0.00028 0.01244 -0.00904 0.00339 3.12056 D4 -0.01417 -0.00017 -0.00408 0.00316 -0.00094 -0.01511 D5 -0.01065 -0.00015 -0.00635 -0.01110 -0.01740 -0.02806 D6 3.06825 0.00311 0.05654 0.06140 0.11788 -3.09706 D7 3.12620 -0.00003 -0.01109 0.00086 -0.01017 3.11603 D8 -0.07808 0.00324 0.05180 0.07335 0.12511 0.04703 D9 0.02683 -0.00075 -0.04183 0.09096 0.04910 0.07593 D10 -3.08674 -0.00208 -0.06645 0.01994 -0.04648 -3.13322 D11 -3.10416 -0.00122 -0.05892 0.10357 0.04463 -3.05953 D12 0.06545 -0.00255 -0.08354 0.03255 -0.05095 0.01450 Item Value Threshold Converged? Maximum Force 0.013336 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.113575 0.001800 NO RMS Displacement 0.032658 0.001200 NO Predicted change in Energy=-2.332936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327222 1.901519 -0.256107 2 6 0 -0.936749 1.612531 0.157977 3 1 0 -2.709131 2.847106 0.083566 4 1 0 -0.466522 2.391863 0.729639 5 6 0 -0.245763 0.522554 -0.109398 6 1 0 -0.623716 -0.262844 -0.735354 7 1 0 0.760020 0.402547 0.243763 8 6 0 -3.115864 1.123260 -0.981055 9 1 0 -2.794273 0.177304 -1.372950 10 1 0 -4.100628 1.440347 -1.264789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479323 0.000000 3 H 1.074880 2.161262 0.000000 4 H 2.162022 1.074835 2.377804 0.000000 5 C 2.501108 1.317953 3.392486 2.060834 0.000000 6 H 2.795725 2.100728 3.832933 3.036179 1.073088 7 H 3.468119 2.085771 4.246944 2.387019 1.072718 8 C 1.324082 2.507055 2.066518 3.399242 3.059103 9 H 2.106749 2.802501 3.042455 3.839737 2.865425 10 H 2.091671 3.473333 2.394431 4.253218 4.127621 6 7 8 9 10 6 H 0.000000 7 H 1.821027 0.000000 8 C 2.862246 4.128205 0.000000 9 H 2.304686 3.911201 1.073235 0.000000 10 H 3.907695 5.194098 1.072758 1.820313 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 -0.737283 0.561228 0.002939 2 6 0 0.742018 0.558005 -0.004473 3 1 0 -1.183757 1.538989 0.005983 4 1 0 1.193784 1.532985 -0.028815 5 6 0 1.527364 -0.500316 0.009231 6 1 0 1.147887 -1.502824 -0.040694 7 1 0 2.595277 -0.398901 0.009832 8 6 0 -1.531738 -0.498018 0.008603 9 1 0 -1.156678 -1.503258 -0.017033 10 1 0 -2.598686 -0.392379 -0.027072 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8618075 5.7167309 4.5321691 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4266818129 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053496917 A.U. after 11 cycles Convg = 0.4544D-08 -V/T = 2.0021 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 -0.002523201 -0.002893637 -0.002448049 2 6 -0.002463267 0.001759178 0.001129750 3 1 -0.000059957 0.000142997 -0.000317835 4 1 -0.000966640 -0.000759281 0.002119034 5 6 0.003467740 0.000316184 -0.005356619 6 1 -0.001401260 -0.001975790 0.003124758 7 1 0.000032742 -0.000203862 0.000022808 8 6 0.005281955 0.005320139 -0.002130769 9 1 -0.000448885 -0.000766322 0.001594716 10 1 -0.000919227 -0.000939606 0.002262206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005356619 RMS 0.002343154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005400561 RMS 0.001543254 Search for a local minimum. Step number 15 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 5 7 8 6 9 11 12 10 14 15 13 DE= 3.23D-04 DEPred=-2.33D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.92D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.70898. Iteration 1 RMS(Cart)= 0.02304149 RMS(Int)= 0.00059548 Iteration 2 RMS(Cart)= 0.00057413 RMS(Int)= 0.00004116 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79552 -0.00079 -0.00132 0.00000 -0.00132 2.79419 R2 2.03123 0.00005 0.00000 0.00000 0.00000 2.03123 R3 2.50215 -0.00540 -0.00962 0.00000 -0.00962 2.49253 R4 2.03114 0.00015 -0.00013 0.00000 -0.00013 2.03101 R5 2.49057 0.00309 0.00387 0.00000 0.00387 2.49444 R6 2.02784 0.00012 -0.00018 0.00000 -0.00018 2.02766 R7 2.02714 0.00006 -0.00015 0.00000 -0.00015 2.02699 R8 2.02812 -0.00004 -0.00048 0.00000 -0.00048 2.02764 R9 2.02722 -0.00003 -0.00024 0.00000 -0.00024 2.02698 A1 2.00134 0.00045 0.00084 0.00000 0.00084 2.00218 A2 2.21214 -0.00056 -0.00146 0.00000 -0.00145 2.21069 A3 2.06970 0.00011 0.00059 0.00000 0.00059 2.07030 A4 2.00253 -0.00016 -0.00072 0.00000 -0.00071 2.00181 A5 2.21127 -0.00022 -0.00037 0.00000 -0.00036 2.21090 A6 2.06938 0.00038 0.00107 0.00000 0.00107 2.07045 A7 2.14002 0.00027 0.00051 0.00000 0.00062 2.14064 A8 2.11449 0.00014 0.00094 0.00000 0.00105 2.11554 A9 2.02684 -0.00022 -0.00015 0.00000 -0.00004 2.02680 A10 2.14066 -0.00004 -0.00093 0.00000 -0.00086 2.13980 A11 2.11511 -0.00001 0.00090 0.00000 0.00098 2.11609 A12 2.02530 0.00028 0.00142 0.00000 0.00150 2.02680 D1 -0.02345 0.00023 0.01829 0.00000 0.01829 -0.00516 D2 3.12407 -0.00016 0.00609 0.00000 0.00609 3.13016 D3 3.12056 0.00045 0.00909 0.00000 0.00909 3.12965 D4 -0.01511 0.00006 -0.00311 0.00000 -0.00311 -0.01821 D5 -0.02806 0.00143 0.00647 0.00000 0.00647 -0.02158 D6 -3.09706 -0.00237 -0.03132 0.00000 -0.03132 -3.12838 D7 3.11603 0.00166 -0.00304 0.00000 -0.00304 3.11299 D8 0.04703 -0.00214 -0.04083 0.00000 -0.04083 0.00620 D9 0.07593 -0.00318 -0.07346 0.00000 -0.07346 0.00247 D10 -3.13322 0.00029 -0.02845 0.00000 -0.02845 3.12151 D11 -3.05953 -0.00357 -0.08609 0.00000 -0.08608 3.13757 D12 0.01450 -0.00011 -0.04107 0.00000 -0.04107 -0.02658 Item Value Threshold Converged? Maximum Force 0.005401 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.075096 0.001800 NO RMS Displacement 0.023024 0.001200 NO Predicted change in Energy=-6.552460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327495 1.902809 -0.258987 2 6 0 -0.938287 1.613601 0.156692 3 1 0 -2.710919 2.847640 0.081088 4 1 0 -0.475862 2.384942 0.745179 5 6 0 -0.243773 0.525031 -0.117281 6 1 0 -0.642766 -0.285923 -0.695615 7 1 0 0.769992 0.414130 0.215182 8 6 0 -3.107087 1.131451 -0.991772 9 1 0 -2.781282 0.188260 -1.386142 10 1 0 -4.102368 1.434245 -1.253051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478624 0.000000 3 H 1.074882 2.161202 0.000000 4 H 2.160867 1.074766 2.377096 0.000000 5 C 2.502049 1.319999 3.394212 2.063244 0.000000 6 H 2.796338 2.102844 3.834025 3.039287 1.072992 7 H 3.469211 2.088149 4.249317 2.391056 1.072637 8 C 1.318989 2.501026 2.062349 3.392873 3.054676 9 H 2.101447 2.794381 3.038095 3.831828 2.856987 10 H 2.087556 3.468566 2.390344 4.248328 4.123760 6 7 8 9 10 6 H 0.000000 7 H 1.820854 0.000000 8 C 2.858241 4.123473 0.000000 9 H 2.296722 3.902154 1.072980 0.000000 10 H 3.903660 5.190013 1.072630 1.820841 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 -0.739730 0.559209 0.003876 2 6 0 0.738876 0.559728 -0.003381 3 1 0 -1.189505 1.535462 0.005717 4 1 0 1.187532 1.536339 -0.010987 5 6 0 1.527710 -0.498603 0.005249 6 1 0 1.149282 -1.502580 0.016730 7 1 0 2.595180 -0.396431 -0.019615 8 6 0 -1.526964 -0.499085 0.000964 9 1 0 -1.147027 -1.502161 -0.026834 10 1 0 -2.594813 -0.398118 -0.005263 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8782985 5.7309706 4.5415483 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5112599264 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053885901 A.U. after 11 cycles Convg = 0.4177D-08 -V/T = 2.0021 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 0.000717401 0.000641267 0.001058920 2 6 -0.000492374 -0.000343037 0.000756195 3 1 -0.000218157 -0.000186820 0.000590648 4 1 0.000334784 0.000372229 -0.000438345 5 6 0.000601403 0.000869926 -0.001618969 6 1 -0.000127423 -0.000244096 0.000176574 7 1 -0.000287162 -0.000489257 0.000950300 8 6 0.000299081 0.000460117 -0.003010467 9 1 -0.000484739 -0.000751290 0.000929407 10 1 -0.000342814 -0.000329038 0.000605738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010467 RMS 0.000827540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001494698 RMS 0.000487232 Search for a local minimum. Step number 16 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 5 7 8 6 9 11 12 10 14 15 13 16 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00726 0.01706 0.03394 0.03525 Eigenvalues --- 0.04506 0.05107 0.14708 0.15662 0.16000 Eigenvalues --- 0.16052 0.16101 0.17383 0.21847 0.22753 Eigenvalues --- 0.31676 0.31835 0.33321 0.36543 0.37221 Eigenvalues --- 0.37241 0.37425 0.62715 0.65472 RFO step: Lambda=-2.02979892D-04 EMin= 5.03237271D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.01141221 RMS(Int)= 0.00025297 Iteration 2 RMS(Cart)= 0.00021065 RMS(Int)= 0.00014207 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79419 -0.00005 0.00000 0.00373 0.00373 2.79793 R2 2.03123 0.00010 0.00000 -0.00067 -0.00067 2.03056 R3 2.49253 0.00149 0.00000 0.00803 0.00803 2.50056 R4 2.03101 0.00017 0.00000 -0.00080 -0.00080 2.03021 R5 2.49444 0.00009 0.00000 -0.00300 -0.00300 2.49144 R6 2.02766 0.00014 0.00000 -0.00090 -0.00090 2.02676 R7 2.02699 0.00007 0.00000 -0.00047 -0.00047 2.02652 R8 2.02764 0.00017 0.00000 -0.00048 -0.00048 2.02716 R9 2.02698 0.00008 0.00000 -0.00019 -0.00019 2.02679 A1 2.00218 -0.00003 0.00000 0.00086 0.00078 2.00295 A2 2.21069 -0.00004 0.00000 0.00157 0.00149 2.21218 A3 2.07030 0.00007 0.00000 -0.00229 -0.00237 2.06793 A4 2.00181 0.00010 0.00000 0.00120 0.00116 2.00298 A5 2.21090 -0.00010 0.00000 -0.00017 -0.00021 2.21070 A6 2.07045 0.00000 0.00000 -0.00094 -0.00098 2.06948 A7 2.14064 0.00003 0.00000 -0.00227 -0.00245 2.13819 A8 2.11554 0.00001 0.00000 -0.00155 -0.00173 2.11381 A9 2.02680 -0.00003 0.00000 0.00449 0.00430 2.03110 A10 2.13980 0.00019 0.00000 0.00049 0.00007 2.13987 A11 2.11609 -0.00005 0.00000 -0.00099 -0.00141 2.11468 A12 2.02680 -0.00009 0.00000 0.00206 0.00164 2.02844 D1 -0.00516 -0.00030 0.00000 -0.03186 -0.03188 -0.03704 D2 3.13016 -0.00019 0.00000 -0.01660 -0.01661 3.11355 D3 3.12965 -0.00004 0.00000 -0.00792 -0.00792 3.12174 D4 -0.01821 0.00007 0.00000 0.00734 0.00735 -0.01086 D5 -0.02158 0.00095 0.00000 0.03605 0.03606 0.01448 D6 -3.12838 -0.00080 0.00000 -0.02027 -0.02026 3.13455 D7 3.11299 0.00122 0.00000 0.06084 0.06083 -3.10936 D8 0.00620 -0.00053 0.00000 0.00451 0.00451 0.01071 D9 0.00247 -0.00031 0.00000 -0.01967 -0.01967 -0.01720 D10 3.12151 0.00090 0.00000 0.01763 0.01763 3.13914 D11 3.13757 -0.00020 0.00000 -0.00387 -0.00387 3.13370 D12 -0.02658 0.00101 0.00000 0.03343 0.03343 0.00685 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.027420 0.001800 NO RMS Displacement 0.011393 0.001200 NO Predicted change in Energy=-1.023584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323734 1.906282 -0.265778 2 6 0 -0.934881 1.613891 0.155852 3 1 0 -2.716172 2.839706 0.093837 4 1 0 -0.470611 2.385465 0.741798 5 6 0 -0.238855 0.529762 -0.124186 6 1 0 -0.642029 -0.281909 -0.697708 7 1 0 0.767297 0.411050 0.227354 8 6 0 -3.104950 1.136664 -1.006282 9 1 0 -2.791257 0.179534 -1.375393 10 1 0 -4.104656 1.435741 -1.254200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480600 0.000000 3 H 1.074528 2.163206 0.000000 4 H 2.163074 1.074340 2.380909 0.000000 5 C 2.502315 1.318413 3.394183 2.060892 0.000000 6 H 2.793362 2.099616 3.830547 3.035860 1.072514 7 H 3.468914 2.085509 4.248617 2.386500 1.072387 8 C 1.323237 2.507488 2.064403 3.399269 3.059563 9 H 2.105109 2.801468 3.039867 3.838493 2.864077 10 H 2.090471 3.473824 2.390860 4.253500 4.128214 6 7 8 9 10 6 H 0.000000 7 H 1.822672 0.000000 8 C 2.858942 4.128277 0.000000 9 H 2.300297 3.909693 1.072728 0.000000 10 H 3.905098 5.194316 1.072531 1.821473 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 -0.738088 0.560864 0.001068 2 6 0 0.742507 0.558438 -0.001568 3 1 0 -1.186492 1.537045 0.025865 4 1 0 1.194072 1.533183 -0.014507 5 6 0 1.528024 -0.500415 0.000675 6 1 0 1.145193 -1.502084 0.020361 7 1 0 2.595541 -0.398437 -0.003830 8 6 0 -1.531532 -0.498080 -0.005381 9 1 0 -1.155010 -1.502546 -0.000413 10 1 0 -2.598765 -0.391998 0.003758 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8728879 5.7144934 4.5309210 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4258910213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053872136 A.U. after 10 cycles Convg = 0.7041D-08 -V/T = 2.0021 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 -0.002016644 -0.003347177 -0.000450667 2 6 -0.002060133 0.002189677 -0.001241936 3 1 0.000487608 0.000924548 -0.000895569 4 1 -0.000101029 0.000474762 0.000360177 5 6 0.000075849 -0.001668155 0.000857674 6 1 0.000437120 -0.000377496 -0.000679559 7 1 0.000317683 -0.000321469 -0.000307281 8 6 0.002429422 0.001764964 0.003753905 9 1 0.000471512 0.000287509 -0.001250316 10 1 -0.000041389 0.000072837 -0.000146428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753905 RMS 0.001389707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004243447 RMS 0.000997972 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 6 9 11 12 10 14 15 13 16 17 DE= 1.38D-05 DEPred=-1.02D-04 R=-1.34D-01 Trust test=-1.34D-01 RLast= 9.38D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00503 0.00684 0.03165 0.03509 0.03571 Eigenvalues --- 0.05017 0.05223 0.14726 0.15529 0.16001 Eigenvalues --- 0.16045 0.16101 0.17422 0.21895 0.22855 Eigenvalues --- 0.31678 0.31836 0.34844 0.36491 0.37220 Eigenvalues --- 0.37242 0.37552 0.61459 0.73069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-5.67483665D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46857 0.53143 Iteration 1 RMS(Cart)= 0.00744595 RMS(Int)= 0.00009105 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00005263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79793 -0.00159 -0.00198 -0.00208 -0.00406 2.79387 R2 2.03056 0.00033 0.00036 0.00058 0.00094 2.03150 R3 2.50056 -0.00424 -0.00427 -0.00128 -0.00554 2.49501 R4 2.03021 0.00049 0.00043 0.00091 0.00134 2.03155 R5 2.49144 0.00241 0.00159 0.00197 0.00356 2.49500 R6 2.02676 0.00048 0.00048 0.00086 0.00134 2.02809 R7 2.02652 0.00023 0.00025 0.00052 0.00077 2.02728 R8 2.02716 0.00031 0.00025 0.00075 0.00101 2.02817 R9 2.02679 0.00009 0.00010 0.00038 0.00048 2.02727 A1 2.00295 0.00012 -0.00041 0.00018 -0.00024 2.00271 A2 2.21218 -0.00060 -0.00079 -0.00127 -0.00207 2.21011 A3 2.06793 0.00050 0.00126 0.00118 0.00243 2.07036 A4 2.00298 -0.00024 -0.00062 0.00025 -0.00037 2.00261 A5 2.21070 -0.00018 0.00011 -0.00064 -0.00053 2.21017 A6 2.06948 0.00042 0.00052 0.00041 0.00093 2.07041 A7 2.13819 0.00039 0.00130 0.00111 0.00249 2.14068 A8 2.11381 0.00026 0.00092 0.00095 0.00195 2.11576 A9 2.03110 -0.00064 -0.00229 -0.00214 -0.00435 2.02675 A10 2.13987 0.00013 -0.00004 0.00090 0.00102 2.14090 A11 2.11468 -0.00004 0.00075 0.00005 0.00096 2.11564 A12 2.02844 -0.00007 -0.00087 -0.00108 -0.00180 2.02664 D1 -0.03704 0.00047 0.01694 -0.00226 0.01468 -0.02235 D2 3.11355 0.00021 0.00883 -0.00433 0.00449 3.11804 D3 3.12174 -0.00021 0.00421 -0.00795 -0.00374 3.11800 D4 -0.01086 -0.00047 -0.00391 -0.01003 -0.01393 -0.02479 D5 0.01448 -0.00078 -0.01916 0.00271 -0.01645 -0.00197 D6 3.13455 0.00047 0.01077 -0.00463 0.00614 3.14069 D7 -3.10936 -0.00148 -0.03232 -0.00316 -0.03548 3.13834 D8 0.01071 -0.00023 -0.00240 -0.01050 -0.01290 -0.00219 D9 -0.01720 0.00061 0.01045 0.00440 0.01485 -0.00235 D10 3.13914 -0.00007 -0.00937 0.01102 0.00165 3.14079 D11 3.13370 0.00034 0.00206 0.00225 0.00431 3.13801 D12 0.00685 -0.00033 -0.01777 0.00887 -0.00889 -0.00204 Item Value Threshold Converged? Maximum Force 0.004243 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.020005 0.001800 NO RMS Displacement 0.007448 0.001200 NO Predicted change in Energy=-7.403950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326341 1.904479 -0.260410 2 6 0 -0.936893 1.615852 0.154253 3 1 0 -2.714680 2.843659 0.090037 4 1 0 -0.472053 2.388987 0.738987 5 6 0 -0.242512 0.527235 -0.121313 6 1 0 -0.643579 -0.285274 -0.696445 7 1 0 0.765849 0.408284 0.225016 8 6 0 -3.103759 1.134934 -0.999751 9 1 0 -2.781673 0.186791 -1.385980 10 1 0 -4.104208 1.431239 -1.249101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478450 0.000000 3 H 1.075026 2.161518 0.000000 4 H 2.161464 1.075048 2.378495 0.000000 5 C 2.501698 1.320299 3.394423 2.063716 0.000000 6 H 2.795860 2.103331 3.833828 3.039993 1.073221 7 H 3.469276 2.088674 4.250100 2.391600 1.072793 8 C 1.320304 2.501663 2.063676 3.394368 3.054127 9 H 2.103494 2.796023 3.040076 3.833992 2.857031 10 H 2.088606 3.469203 2.391444 4.249979 4.123327 6 7 8 9 10 6 H 0.000000 7 H 1.821153 0.000000 8 C 2.856829 4.123341 0.000000 9 H 2.295594 3.902471 1.073260 0.000000 10 H 3.902281 5.190078 1.072786 1.821122 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 -0.739213 0.560138 0.004647 2 6 0 0.739209 0.560119 -0.004630 3 1 0 -1.189142 1.536383 0.018396 4 1 0 1.189069 1.536420 -0.018352 5 6 0 1.527075 -0.499310 0.003520 6 1 0 1.147549 -1.503042 0.020430 7 1 0 2.595057 -0.398205 -0.005165 8 6 0 -1.527044 -0.499323 -0.003584 9 1 0 -1.147684 -1.503164 -0.020228 10 1 0 -2.595011 -0.398136 0.005205 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8422286 5.7324475 4.5409340 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4859770235 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053946756 A.U. after 10 cycles Convg = 0.4019D-08 -V/T = 2.0021 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 -0.000172361 -0.000211467 -0.000147697 2 6 0.000171722 -0.000192884 -0.000076758 3 1 -0.000005100 -0.000061947 0.000039972 4 1 0.000007110 -0.000013194 -0.000084031 5 6 -0.000147802 0.000167662 0.000146503 6 1 0.000032241 0.000033361 0.000033199 7 1 -0.000041877 0.000023085 -0.000025487 8 6 0.000132426 0.000175296 0.000078322 9 1 -0.000012067 0.000088329 0.000016968 10 1 0.000035708 -0.000008240 0.000019010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211467 RMS 0.000103846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304752 RMS 0.000088696 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 6 9 11 12 10 14 15 13 16 17 18 DE= -7.46D-05 DEPred=-7.40D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4090D-02 1.5327D-01 Trust test= 1.01D+00 RLast= 5.11D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00503 0.00575 0.03149 0.03514 0.03582 Eigenvalues --- 0.05061 0.05199 0.14762 0.15542 0.16008 Eigenvalues --- 0.16045 0.16105 0.17311 0.21956 0.22898 Eigenvalues --- 0.31689 0.31840 0.35693 0.36733 0.37220 Eigenvalues --- 0.37242 0.37680 0.66642 0.72199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-6.63372496D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94103 0.01656 0.04241 Iteration 1 RMS(Cart)= 0.00715426 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79387 0.00001 0.00008 -0.00001 0.00007 2.79394 R2 2.03150 -0.00004 -0.00003 -0.00007 -0.00010 2.03141 R3 2.49501 -0.00030 -0.00001 -0.00053 -0.00055 2.49447 R4 2.03155 -0.00005 -0.00004 -0.00006 -0.00010 2.03144 R5 2.49500 -0.00030 -0.00008 -0.00047 -0.00056 2.49445 R6 2.02809 -0.00006 -0.00004 -0.00005 -0.00009 2.02801 R7 2.02728 -0.00005 -0.00003 -0.00005 -0.00008 2.02721 R8 2.02817 -0.00009 -0.00004 -0.00012 -0.00015 2.02801 R9 2.02727 -0.00004 -0.00002 -0.00002 -0.00004 2.02723 A1 2.00271 -0.00006 -0.00002 -0.00021 -0.00023 2.00249 A2 2.21011 0.00011 0.00006 0.00044 0.00050 2.21061 A3 2.07036 -0.00005 -0.00004 -0.00023 -0.00028 2.07009 A4 2.00261 -0.00004 -0.00003 -0.00009 -0.00012 2.00249 A5 2.21017 0.00009 0.00004 0.00032 0.00036 2.21053 A6 2.07041 -0.00005 -0.00001 -0.00022 -0.00024 2.07017 A7 2.14068 0.00003 -0.00004 0.00017 0.00013 2.14081 A8 2.11576 -0.00003 -0.00004 -0.00009 -0.00013 2.11563 A9 2.02675 0.00000 0.00007 -0.00008 0.00000 2.02674 A10 2.14090 -0.00001 -0.00006 0.00019 0.00013 2.14103 A11 2.11564 0.00000 0.00000 -0.00016 -0.00015 2.11550 A12 2.02664 0.00001 0.00004 -0.00003 0.00001 2.02666 D1 -0.02235 -0.00007 0.00049 -0.01243 -0.01194 -0.03430 D2 3.11804 -0.00008 0.00044 -0.01279 -0.01235 3.10569 D3 3.11800 -0.00008 0.00056 -0.01371 -0.01316 3.10484 D4 -0.02479 -0.00008 0.00051 -0.01407 -0.01356 -0.03835 D5 -0.00197 -0.00002 -0.00056 -0.00071 -0.00127 -0.00324 D6 3.14069 0.00000 0.00050 -0.00119 -0.00069 3.14000 D7 3.13834 -0.00002 -0.00049 -0.00204 -0.00253 3.13581 D8 -0.00219 -0.00001 0.00057 -0.00251 -0.00194 -0.00414 D9 -0.00235 0.00000 -0.00004 -0.00066 -0.00070 -0.00305 D10 3.14079 -0.00001 -0.00084 0.00030 -0.00055 3.14025 D11 3.13801 -0.00001 -0.00009 -0.00103 -0.00112 3.13689 D12 -0.00204 -0.00002 -0.00089 -0.00007 -0.00097 -0.00300 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018814 0.001800 NO RMS Displacement 0.007156 0.001200 NO Predicted change in Energy=-2.365250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327148 1.902972 -0.258737 2 6 0 -0.936188 1.616321 0.152348 3 1 0 -2.717575 2.839073 0.097425 4 1 0 -0.469033 2.392742 0.730748 5 6 0 -0.243114 0.526125 -0.118820 6 1 0 -0.646481 -0.290268 -0.686714 7 1 0 0.766637 0.409577 0.224129 8 6 0 -3.103213 1.136266 -1.001924 9 1 0 -2.778667 0.192266 -1.395936 10 1 0 -4.105067 1.431112 -1.247225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478489 0.000000 3 H 1.074974 2.161360 0.000000 4 H 2.161377 1.074994 2.378287 0.000000 5 C 2.501697 1.320004 3.394031 2.063266 0.000000 6 H 2.796088 2.103101 3.833677 3.039610 1.073175 7 H 3.469135 2.088300 4.249498 2.390918 1.072751 8 C 1.320015 2.501758 2.063210 3.394081 3.054883 9 H 2.103238 2.796399 3.039646 3.833966 2.858586 10 H 2.088242 3.469135 2.390726 4.249453 4.123952 6 7 8 9 10 6 H 0.000000 7 H 1.821076 0.000000 8 C 2.858302 4.123957 0.000000 9 H 2.298272 3.903974 1.073179 0.000000 10 H 3.903734 5.190560 1.072762 1.821041 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 -0.739180 0.559723 0.007224 2 6 0 0.739240 0.559735 -0.007096 3 1 0 -1.188784 1.535938 0.027972 4 1 0 1.188832 1.535962 -0.028544 5 6 0 1.527423 -0.499048 0.005505 6 1 0 1.148558 -1.502796 0.031115 7 1 0 2.595265 -0.397433 -0.008016 8 6 0 -1.527440 -0.499013 -0.005521 9 1 0 -1.148862 -1.502865 -0.031442 10 1 0 -2.595270 -0.397189 0.008246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8612175 5.7300665 4.5405269 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4912114455 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053951984 A.U. after 9 cycles Convg = 0.4652D-08 -V/T = 2.0021 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 0.000063076 0.000032602 0.000035050 2 6 -0.000027277 0.000108761 -0.000050192 3 1 -0.000032788 -0.000045517 0.000128750 4 1 0.000009861 0.000042624 -0.000065794 5 6 -0.000001215 -0.000125250 0.000059412 6 1 -0.000006771 -0.000013013 0.000037883 7 1 -0.000005108 0.000004690 -0.000023013 8 6 -0.000030502 -0.000013256 -0.000118424 9 1 0.000013273 0.000017537 0.000003819 10 1 0.000017451 -0.000009178 -0.000007490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128750 RMS 0.000053182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131720 RMS 0.000049554 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 8 6 9 11 12 10 14 15 13 16 17 18 19 DE= -5.23D-06 DEPred=-2.37D-06 R= 2.21D+00 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.4142D-01 7.7578D-02 Trust test= 2.21D+00 RLast= 2.59D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- -0.01427 0.00389 0.02509 0.03193 0.03541 Eigenvalues --- 0.04273 0.05183 0.08042 0.14682 0.15533 Eigenvalues --- 0.16027 0.16059 0.16150 0.17843 0.22100 Eigenvalues --- 0.30424 0.31679 0.31836 0.36362 0.37211 Eigenvalues --- 0.37227 0.37387 0.51930 0.71980 Use linear search instead of GDIIS. RFO step: Lambda=-1.42765531D-02 EMin=-1.42718712D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.44D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 4.75D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06907368 RMS(Int)= 0.00211584 Iteration 2 RMS(Cart)= 0.00246740 RMS(Int)= 0.00009464 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00009461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79394 -0.00004 0.00000 -0.01501 -0.01501 2.77893 R2 2.03141 0.00001 0.00000 0.00772 0.00772 2.03912 R3 2.49447 0.00007 0.00000 0.02842 0.02842 2.52289 R4 2.03144 0.00000 0.00000 0.00926 0.00926 2.04070 R5 2.49445 0.00009 0.00000 0.03923 0.03923 2.53367 R6 2.02801 -0.00001 0.00000 0.00859 0.00859 2.03660 R7 2.02721 -0.00001 0.00000 0.00630 0.00630 2.03351 R8 2.02801 -0.00001 0.00000 0.01226 0.01226 2.04028 R9 2.02723 -0.00002 0.00000 0.00393 0.00393 2.03116 A1 2.00249 0.00000 0.00000 0.01926 0.01912 2.02160 A2 2.21061 -0.00004 0.00000 -0.03791 -0.03805 2.17256 A3 2.07009 0.00004 0.00000 0.01872 0.01857 2.08866 A4 2.00249 -0.00001 0.00000 0.01232 0.01207 2.01455 A5 2.21053 -0.00003 0.00000 -0.02917 -0.02942 2.18110 A6 2.07017 0.00003 0.00000 0.01679 0.01653 2.08670 A7 2.14081 0.00000 0.00000 -0.00653 -0.00662 2.13419 A8 2.11563 0.00000 0.00000 0.00914 0.00905 2.12468 A9 2.02674 -0.00001 0.00000 -0.00265 -0.00273 2.02401 A10 2.14103 -0.00003 0.00000 -0.00339 -0.00340 2.13763 A11 2.11550 0.00002 0.00000 0.00338 0.00337 2.11886 A12 2.02666 0.00000 0.00000 0.00000 -0.00001 2.02665 D1 -0.03430 -0.00011 0.00000 -0.08203 -0.08206 -0.11635 D2 3.10569 -0.00013 0.00000 -0.12464 -0.12459 2.98111 D3 3.10484 -0.00010 0.00000 -0.05035 -0.05040 3.05444 D4 -0.03835 -0.00012 0.00000 -0.09297 -0.09294 -0.13129 D5 -0.00324 -0.00001 0.00000 -0.01601 -0.01602 -0.01927 D6 3.14000 0.00000 0.00000 -0.00730 -0.00731 3.13269 D7 3.13581 0.00000 0.00000 0.01675 0.01676 -3.13061 D8 -0.00414 0.00001 0.00000 0.02547 0.02548 0.02134 D9 -0.00305 -0.00002 0.00000 0.00037 0.00041 -0.00264 D10 3.14025 -0.00001 0.00000 0.02613 0.02616 -3.11678 D11 3.13689 -0.00004 0.00000 -0.04373 -0.04376 3.09312 D12 -0.00300 -0.00003 0.00000 -0.01797 -0.01801 -0.02101 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.172283 0.001800 NO RMS Displacement 0.069345 0.001200 NO Predicted change in Energy=-3.692604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325194 1.929478 -0.241201 2 6 0 -0.929788 1.657559 0.134836 3 1 0 -2.756317 2.828928 0.170491 4 1 0 -0.439200 2.440603 0.693707 5 6 0 -0.272714 0.517590 -0.122779 6 1 0 -0.734159 -0.308894 -0.638024 7 1 0 0.743504 0.365411 0.196754 8 6 0 -3.069453 1.132379 -1.011324 9 1 0 -2.687499 0.217217 -1.438256 10 1 0 -4.089028 1.375914 -1.248910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470545 0.000000 3 H 1.079058 2.170157 0.000000 4 H 2.166166 1.079894 2.406986 0.000000 5 C 2.494018 1.340761 3.405373 2.095793 0.000000 6 H 2.774738 2.121915 3.819521 3.069242 1.077722 7 H 3.472034 2.115039 4.279994 2.439708 1.076085 8 C 1.335057 2.483478 2.091176 3.396588 2.998204 9 H 2.120388 2.763829 3.068197 3.813602 2.766205 10 H 2.105474 3.460473 2.429417 4.269493 4.070521 6 7 8 9 10 6 H 0.000000 7 H 1.826206 0.000000 8 C 2.769516 4.072632 0.000000 9 H 2.175477 3.803551 1.079667 0.000000 10 H 3.803538 5.144359 1.074844 1.828309 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 -0.738851 0.581987 0.019569 2 6 0 0.730739 0.583070 -0.033397 3 1 0 -1.206333 1.549169 0.121474 4 1 0 1.192350 1.558309 -0.078065 5 6 0 1.502344 -0.512165 0.018826 6 1 0 1.089241 -1.503521 0.108514 7 1 0 2.576401 -0.449361 -0.001629 8 6 0 -1.495635 -0.517233 -0.017466 9 1 0 -1.075412 -1.507618 -0.108192 10 1 0 -2.567830 -0.460933 0.032708 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7001560 5.9071731 4.6016748 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.3088130194 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.052533861 A.U. after 11 cycles Convg = 0.6316D-08 -V/T = 2.0029 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 -0.013235959 -0.012657055 -0.009997316 2 6 0.015077029 -0.020516032 0.000148517 3 1 0.001068040 -0.002583252 -0.003139123 4 1 0.000193138 -0.003319424 -0.003576109 5 6 -0.008429085 0.018058627 0.006344164 6 1 0.002028797 0.003463544 0.001581819 7 1 -0.002336755 0.001919129 -0.000999281 8 6 0.006080042 0.010689460 0.006900844 9 1 -0.001838549 0.005346006 0.001607319 10 1 0.001393301 -0.000401003 0.001129166 ------------------------------------------------------------------- Cartesian Forces: Max 0.020516032 RMS 0.007806064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025543443 RMS 0.006570308 Search for a local minimum. Step number 20 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 5 7 8 6 9 11 12 10 14 15 13 16 17 18 20 19 ITU= 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00659 0.00475 0.03146 0.03452 0.03559 Eigenvalues --- 0.04980 0.05234 0.13675 0.15349 0.15995 Eigenvalues --- 0.16027 0.16113 0.17261 0.22044 0.23073 Eigenvalues --- 0.31525 0.31824 0.35944 0.37071 0.37215 Eigenvalues --- 0.37247 0.40471 0.52191 0.71919 RFO step: Lambda=-6.60388217D-03 EMin=-6.59462855D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.20D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -4.25D-05. Quartic linear search produced a step of -0.98185. Iteration 1 RMS(Cart)= 0.04411647 RMS(Int)= 0.00060465 Iteration 2 RMS(Cart)= 0.00102112 RMS(Int)= 0.00008936 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77893 0.00717 0.01474 -0.00166 0.01308 2.79201 R2 2.03912 -0.00378 -0.00758 -0.00066 -0.00824 2.03089 R3 2.52289 -0.01804 -0.02791 -0.00583 -0.03374 2.48915 R4 2.04070 -0.00417 -0.00909 -0.00149 -0.01058 2.03013 R5 2.53367 -0.02554 -0.03851 -0.00777 -0.04629 2.48738 R6 2.03660 -0.00428 -0.00844 -0.00156 -0.00999 2.02661 R7 2.03351 -0.00277 -0.00619 -0.00182 -0.00801 2.02550 R8 2.04028 -0.00582 -0.01204 -0.00185 -0.01389 2.02639 R9 2.03116 -0.00166 -0.00386 -0.00148 -0.00535 2.02581 A1 2.02160 -0.00426 -0.01877 0.00089 -0.01774 2.00386 A2 2.17256 0.01065 0.03736 -0.00332 0.03419 2.20674 A3 2.08866 -0.00635 -0.01824 0.00171 -0.01639 2.07227 A4 2.01455 -0.00232 -0.01185 -0.00017 -0.01177 2.00279 A5 2.18110 0.00842 0.02889 -0.00473 0.02441 2.20552 A6 2.08670 -0.00605 -0.01623 0.00355 -0.01243 2.07427 A7 2.13419 0.00096 0.00650 -0.00289 0.00363 2.13782 A8 2.12468 -0.00181 -0.00889 -0.00249 -0.01136 2.11332 A9 2.02401 0.00088 0.00268 0.00532 0.00802 2.03203 A10 2.13763 0.00030 0.00333 -0.00256 0.00078 2.13842 A11 2.11886 -0.00054 -0.00331 -0.00123 -0.00453 2.11433 A12 2.02665 0.00023 0.00001 0.00370 0.00372 2.03036 D1 -0.11635 -0.00052 0.08057 -0.09459 -0.01399 -0.13035 D2 2.98111 0.00067 0.12233 -0.13048 -0.00820 2.97291 D3 3.05444 -0.00179 0.04949 -0.06555 -0.01601 3.03843 D4 -0.13129 -0.00060 0.09125 -0.10144 -0.01022 -0.14151 D5 -0.01927 -0.00004 0.01573 -0.03396 -0.01822 -0.03749 D6 3.13269 0.00009 0.00718 -0.02241 -0.01523 3.11746 D7 -3.13061 -0.00140 -0.01646 -0.00386 -0.02033 3.13224 D8 0.02134 -0.00128 -0.02501 0.00769 -0.01734 0.00401 D9 -0.00264 -0.00022 -0.00040 0.00902 0.00859 0.00594 D10 -3.11678 -0.00138 -0.02569 0.01164 -0.01408 -3.13086 D11 3.09312 0.00112 0.04297 -0.02834 0.01466 3.10778 D12 -0.02101 -0.00004 0.01768 -0.02572 -0.00801 -0.02901 Item Value Threshold Converged? Maximum Force 0.025543 0.000450 NO RMS Force 0.006570 0.000300 NO Maximum Displacement 0.093762 0.001800 NO RMS Displacement 0.043640 0.001200 NO Predicted change in Energy=-1.867647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326511 1.901039 -0.256997 2 6 0 -0.925848 1.628592 0.126175 3 1 0 -2.741568 2.800149 0.160506 4 1 0 -0.446728 2.420214 0.671968 5 6 0 -0.255907 0.518858 -0.102366 6 1 0 -0.687000 -0.319245 -0.614084 7 1 0 0.759312 0.408315 0.223164 8 6 0 -3.090912 1.144382 -1.017379 9 1 0 -2.737116 0.239653 -1.471426 10 1 0 -4.107571 1.414229 -1.224269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477466 0.000000 3 H 1.074700 2.161149 0.000000 4 H 2.160116 1.074297 2.381646 0.000000 5 C 2.494341 1.316267 3.384066 2.061834 0.000000 6 H 2.783014 2.097403 3.814690 3.035836 1.072434 7 H 3.461370 2.082846 4.240396 2.388241 1.071849 8 C 1.317202 2.495932 2.061800 3.387234 3.043975 9 H 2.098485 2.786067 3.036340 3.820323 2.847574 10 H 2.084413 3.463093 2.388377 4.243760 4.110435 6 7 8 9 10 6 H 0.000000 7 H 1.822676 0.000000 8 C 2.843175 4.111565 0.000000 9 H 2.291370 3.889099 1.072318 0.000000 10 H 3.882984 5.176242 1.072015 1.821775 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 -0.737397 0.559484 0.019613 2 6 0 0.739121 0.558182 -0.033265 3 1 0 -1.184147 1.531494 0.122527 4 1 0 1.188039 1.532563 -0.089538 5 6 0 1.521186 -0.499065 0.022984 6 1 0 1.136361 -1.496206 0.110914 7 1 0 2.587914 -0.400885 -0.013229 8 6 0 -1.522514 -0.497494 -0.017949 9 1 0 -1.142581 -1.494257 -0.127407 10 1 0 -2.587960 -0.399351 0.048439 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8905165 5.7625786 4.5685035 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.7004920225 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053950478 A.U. after 11 cycles Convg = 0.4378D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799336 0.000623085 0.003954846 2 6 -0.003141155 0.003230897 0.002276621 3 1 0.000120815 0.000614856 -0.000450659 4 1 0.000946332 0.000898745 -0.001007072 5 6 0.002496058 -0.002771488 -0.000865928 6 1 0.000283825 -0.000684955 -0.000164499 7 1 0.000688777 -0.000658659 -0.000072504 8 6 -0.001410237 -0.000362935 -0.002980192 9 1 -0.000197038 -0.000656572 -0.000353175 10 1 -0.000586714 -0.000232974 -0.000337439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954846 RMS 0.001567699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005426349 RMS 0.001331862 Search for a local minimum. Step number 21 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 5 7 8 6 9 11 12 10 14 15 13 16 17 18 20 21 19 ITU= 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51201. Iteration 1 RMS(Cart)= 0.02960046 RMS(Int)= 0.00044289 Iteration 2 RMS(Cart)= 0.00057161 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79201 0.00125 0.00099 0.00000 0.00099 2.79300 R2 2.03089 0.00029 0.00027 0.00000 0.00027 2.03115 R3 2.48915 0.00411 0.00272 0.00000 0.00272 2.49187 R4 2.03013 0.00057 0.00067 0.00000 0.00067 2.03080 R5 2.48738 0.00543 0.00362 0.00000 0.00362 2.49100 R6 2.02661 0.00050 0.00072 0.00000 0.00072 2.02732 R7 2.02550 0.00070 0.00087 0.00000 0.00087 2.02637 R8 2.02639 0.00064 0.00083 0.00000 0.00083 2.02722 R9 2.02581 0.00056 0.00072 0.00000 0.00072 2.02654 A1 2.00386 -0.00037 -0.00070 0.00000 -0.00067 2.00319 A2 2.20674 0.00072 0.00198 0.00000 0.00201 2.20875 A3 2.07227 -0.00032 -0.00112 0.00000 -0.00109 2.07119 A4 2.00279 -0.00017 -0.00015 0.00000 -0.00011 2.00268 A5 2.20552 0.00085 0.00257 0.00000 0.00261 2.20813 A6 2.07427 -0.00065 -0.00210 0.00000 -0.00205 2.07222 A7 2.13782 0.00033 0.00153 0.00000 0.00153 2.13935 A8 2.11332 0.00049 0.00118 0.00000 0.00118 2.11450 A9 2.03203 -0.00083 -0.00271 0.00000 -0.00271 2.02933 A10 2.13842 0.00027 0.00134 0.00000 0.00134 2.13976 A11 2.11433 0.00031 0.00060 0.00000 0.00060 2.11493 A12 2.03036 -0.00058 -0.00190 0.00000 -0.00189 2.02847 D1 -0.13035 -0.00037 0.04918 0.00000 0.04918 -0.08116 D2 2.97291 0.00058 0.06799 0.00000 0.06798 3.04089 D3 3.03843 -0.00148 0.03400 0.00000 0.03401 3.07244 D4 -0.14151 -0.00053 0.05281 0.00000 0.05281 -0.08870 D5 -0.03749 0.00067 0.01753 0.00000 0.01753 -0.01995 D6 3.11746 0.00055 0.01154 0.00000 0.01154 3.12900 D7 3.13224 -0.00048 0.00183 0.00000 0.00183 3.13407 D8 0.00401 -0.00060 -0.00417 0.00000 -0.00417 -0.00016 D9 0.00594 -0.00052 -0.00461 0.00000 -0.00461 0.00133 D10 -3.13086 -0.00053 -0.00619 0.00000 -0.00619 -3.13705 D11 3.10778 0.00048 0.01490 0.00000 0.01490 3.12269 D12 -0.02901 0.00047 0.01332 0.00000 0.01332 -0.01569 Item Value Threshold Converged? Maximum Force 0.005426 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.072128 0.001800 NO RMS Displacement 0.029632 0.001200 NO Predicted change in Energy=-1.241125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326814 1.902245 -0.257948 2 6 0 -0.931167 1.622439 0.139960 3 1 0 -2.729741 2.820819 0.128256 4 1 0 -0.458105 2.406255 0.702743 5 6 0 -0.249624 0.522296 -0.110610 6 1 0 -0.666700 -0.304987 -0.651516 7 1 0 0.762747 0.408575 0.224088 8 6 0 -3.096857 1.140327 -1.009834 9 1 0 -2.757496 0.214931 -1.433257 10 1 0 -4.106090 1.423287 -1.236590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477990 0.000000 3 H 1.074840 2.161278 0.000000 4 H 2.160793 1.074654 2.379544 0.000000 5 C 2.498137 1.318181 3.389874 2.062598 0.000000 6 H 2.789758 2.100320 3.825551 3.037822 1.072813 7 H 3.465371 2.085638 4.245654 2.389627 1.072311 8 C 1.318642 2.498934 2.062541 3.390945 3.049148 9 H 2.100921 2.791338 3.038049 3.827741 2.851893 10 H 2.086376 3.466221 2.389610 4.246768 4.117275 6 7 8 9 10 6 H 0.000000 7 H 1.821859 0.000000 8 C 2.850086 4.117593 0.000000 9 H 2.291913 3.895691 1.072759 0.000000 10 H 3.893411 5.183512 1.072398 1.821403 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 -0.738404 0.559700 0.013251 2 6 0 0.739215 0.559250 -0.019868 3 1 0 -1.187260 1.534432 0.074134 4 1 0 1.188594 1.534678 -0.058323 5 6 0 1.524237 -0.499140 0.014035 6 1 0 1.142247 -1.500074 0.070110 7 1 0 2.591590 -0.399137 -0.010594 8 6 0 -1.524803 -0.498495 -0.011575 9 1 0 -1.144857 -1.499495 -0.078287 10 1 0 -2.591779 -0.398293 0.027911 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8713033 5.7474572 4.5540112 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5947468268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.053964011 A.U. after 11 cycles Convg = 0.2406D-08 -V/T = 2.0020 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 0.000392536 0.000381320 0.001965442 2 6 -0.001545219 0.001545961 0.001083116 3 1 0.000047778 0.000256762 -0.000170340 4 1 0.000459987 0.000463654 -0.000520253 5 6 0.001239561 -0.001372117 -0.000394426 6 1 0.000155730 -0.000341484 -0.000060623 7 1 0.000332289 -0.000319026 -0.000055405 8 6 -0.000694981 -0.000190045 -0.001509207 9 1 -0.000112938 -0.000304993 -0.000170458 10 1 -0.000274743 -0.000120032 -0.000167846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965442 RMS 0.000772270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002686660 RMS 0.000663080 Search for a local minimum. Step number 22 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 5 7 8 6 9 11 12 10 14 15 13 16 17 18 20 21 19 22 ITU= 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.03155 0.03508 0.03546 0.05093 Eigenvalues --- 0.05236 0.06638 0.15031 0.15426 0.16005 Eigenvalues --- 0.16048 0.16142 0.17820 0.22049 0.28528 Eigenvalues --- 0.31820 0.31960 0.36745 0.37168 0.37217 Eigenvalues --- 0.37287 0.48250 0.72476 0.92956 RFO step: Lambda=-2.45073531D-04 EMin= 1.23057643D-05 Quartic linear search produced a step of -0.00039. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.12321839 RMS(Int)= 0.05792869 Iteration 2 RMS(Cart)= 0.08716857 RMS(Int)= 0.00346647 Iteration 3 RMS(Cart)= 0.00499455 RMS(Int)= 0.00041929 Iteration 4 RMS(Cart)= 0.00001069 RMS(Int)= 0.00041925 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79300 0.00063 0.00000 -0.01148 -0.01148 2.78152 R2 2.03115 0.00014 0.00000 0.00169 0.00169 2.03284 R3 2.49187 0.00204 0.00000 -0.00514 -0.00514 2.48674 R4 2.03080 0.00027 0.00000 0.00098 0.00098 2.03178 R5 2.49100 0.00269 0.00000 -0.00169 -0.00169 2.48931 R6 2.02732 0.00023 0.00000 0.00077 0.00077 2.02809 R7 2.02637 0.00033 0.00000 -0.00124 -0.00124 2.02513 R8 2.02722 0.00029 0.00000 0.00127 0.00127 2.02849 R9 2.02654 0.00026 0.00000 -0.00152 -0.00152 2.02502 A1 2.00319 -0.00020 0.00000 0.00885 0.00848 2.01167 A2 2.20875 0.00039 0.00000 -0.02054 -0.02091 2.18784 A3 2.07119 -0.00018 0.00000 0.01118 0.01081 2.08200 A4 2.00268 -0.00013 0.00000 0.00434 0.00305 2.00573 A5 2.20813 0.00048 0.00000 -0.02021 -0.02151 2.18662 A6 2.07222 -0.00034 0.00000 0.01430 0.01297 2.08519 A7 2.13935 0.00018 0.00000 -0.00681 -0.00685 2.13250 A8 2.11450 0.00024 0.00000 -0.00152 -0.00156 2.11295 A9 2.02933 -0.00042 0.00000 0.00828 0.00824 2.03757 A10 2.13976 0.00014 0.00000 -0.00456 -0.00471 2.13505 A11 2.11493 0.00015 0.00000 -0.00274 -0.00289 2.11205 A12 2.02847 -0.00029 0.00000 0.00710 0.00695 2.03543 D1 -0.08116 -0.00024 0.00002 -0.33458 -0.33471 -0.41588 D2 3.04089 0.00021 0.00003 -0.43064 -0.43040 2.61048 D3 3.07244 -0.00078 0.00001 -0.28354 -0.28374 2.78870 D4 -0.08870 -0.00032 0.00002 -0.37960 -0.37943 -0.46813 D5 -0.01995 0.00032 0.00001 -0.08431 -0.08433 -0.10428 D6 3.12900 0.00027 0.00000 -0.05104 -0.05106 3.07794 D7 3.13407 -0.00024 0.00000 -0.03147 -0.03144 3.10262 D8 -0.00016 -0.00029 0.00000 0.00180 0.00182 0.00166 D9 0.00133 -0.00026 0.00000 0.01942 0.01953 0.02087 D10 -3.13705 -0.00026 0.00000 0.03647 0.03658 -3.10046 D11 3.12269 0.00021 0.00001 -0.08018 -0.08029 3.04240 D12 -0.01569 0.00021 0.00000 -0.06313 -0.06324 -0.07893 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.518837 0.001800 NO RMS Displacement 0.203028 0.001200 NO Predicted change in Energy=-1.839971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331465 1.883183 -0.232577 2 6 0 -0.905711 1.655646 0.053756 3 1 0 -2.796275 2.664265 0.342806 4 1 0 -0.387843 2.498956 0.474032 5 6 0 -0.284309 0.498634 -0.048360 6 1 0 -0.784869 -0.392019 -0.376959 7 1 0 0.750287 0.401618 0.213634 8 6 0 -3.063547 1.174073 -1.064968 9 1 0 -2.644113 0.407271 -1.688137 10 1 0 -4.112005 1.364561 -1.177933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471915 0.000000 3 H 1.075734 2.162196 0.000000 4 H 2.157809 1.075170 2.417662 0.000000 5 C 2.478258 1.317288 3.339602 2.070000 0.000000 6 H 2.754877 2.095961 3.728899 3.039663 1.073219 7 H 3.448382 2.083382 4.208843 2.400411 1.071654 8 C 1.315924 2.477845 2.067350 3.359052 3.035437 9 H 2.096359 2.759470 3.040050 3.760436 2.875047 10 H 2.081583 3.447044 2.394373 4.229092 4.083751 6 7 8 9 10 6 H 0.000000 7 H 1.826298 0.000000 8 C 2.849276 4.095955 0.000000 9 H 2.411398 3.890851 1.073429 0.000000 10 H 3.846682 5.148359 1.071593 1.825217 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 -0.729236 0.556282 0.071524 2 6 0 0.731749 0.548633 -0.107362 3 1 0 -1.147982 1.495078 0.388568 4 1 0 1.169697 1.511621 -0.299311 5 6 0 1.514796 -0.495423 0.071610 6 1 0 1.130110 -1.456830 0.353592 7 1 0 2.577436 -0.415531 -0.041768 8 6 0 -1.517822 -0.489063 -0.059028 9 1 0 -1.158614 -1.439405 -0.405536 10 1 0 -2.567570 -0.417507 0.143996 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8576711 5.7736202 4.6390354 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.8971339297 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.054215944 A.U. after 13 cycles Convg = 0.6477D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541604 -0.002312966 0.005327685 2 6 -0.001955463 0.002876862 0.007282154 3 1 0.000294068 0.000893676 -0.001249727 4 1 0.002536044 0.000618808 -0.003507502 5 6 0.002356620 -0.001380968 -0.001144479 6 1 0.000359006 -0.000018994 -0.000146473 7 1 0.001055900 -0.000884115 -0.000439635 8 6 -0.002737949 0.001321719 -0.005975718 9 1 -0.000233803 -0.000584268 0.000741139 10 1 -0.001132820 -0.000529754 -0.000887445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282154 RMS 0.002449365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006044058 RMS 0.001961876 Search for a local minimum. Step number 23 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 22 23 DE= -2.52D-04 DEPred=-1.84D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4142D-01 2.2173D+00 Trust test= 1.37D+00 RLast= 7.39D-01 DXMaxT set to 1.41D-01 ITU= 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.03109 0.03513 0.03578 0.04930 Eigenvalues --- 0.05236 0.08492 0.14928 0.15237 0.15996 Eigenvalues --- 0.16039 0.16306 0.19190 0.22345 0.29065 Eigenvalues --- 0.31808 0.31904 0.35878 0.37157 0.37217 Eigenvalues --- 0.37248 0.43657 0.63456 0.84551 RFO step: Lambda=-5.27125176D-04 EMin= 2.18499856D-04 Quartic linear search produced a step of -0.09692. Iteration 1 RMS(Cart)= 0.11081756 RMS(Int)= 0.00870633 Iteration 2 RMS(Cart)= 0.01358782 RMS(Int)= 0.00007193 Iteration 3 RMS(Cart)= 0.00010188 RMS(Int)= 0.00001689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78152 0.00443 0.00111 -0.00957 -0.00845 2.77306 R2 2.03284 -0.00015 -0.00016 0.00316 0.00300 2.03584 R3 2.48674 0.00604 0.00050 0.00561 0.00611 2.49284 R4 2.03178 0.00034 -0.00009 0.00385 0.00375 2.03553 R5 2.48931 0.00392 0.00016 0.01346 0.01363 2.50294 R6 2.02809 -0.00011 -0.00007 0.00341 0.00333 2.03142 R7 2.02513 0.00099 0.00012 0.00200 0.00213 2.02726 R8 2.02849 -0.00010 -0.00012 0.00426 0.00414 2.03263 R9 2.02502 0.00111 0.00015 0.00118 0.00133 2.02634 A1 2.01167 -0.00078 -0.00082 0.00808 0.00728 2.01895 A2 2.18784 0.00194 0.00203 -0.01897 -0.01692 2.17092 A3 2.08200 -0.00102 -0.00105 0.01113 0.01011 2.09211 A4 2.00573 0.00120 -0.00030 0.00681 0.00656 2.01229 A5 2.18662 0.00097 0.00208 -0.01940 -0.01727 2.16935 A6 2.08519 -0.00187 -0.00126 0.00938 0.00817 2.09336 A7 2.13250 -0.00022 0.00066 -0.00363 -0.00298 2.12953 A8 2.11295 0.00106 0.00015 0.00425 0.00439 2.11734 A9 2.03757 -0.00083 -0.00080 -0.00084 -0.00165 2.03592 A10 2.13505 -0.00065 0.00046 -0.00303 -0.00258 2.13247 A11 2.11205 0.00141 0.00028 0.00157 0.00185 2.11390 A12 2.03543 -0.00073 -0.00067 0.00103 0.00036 2.03578 D1 -0.41588 -0.00094 0.03244 -0.22911 -0.19667 -0.61254 D2 2.61048 0.00203 0.04171 -0.26089 -0.21919 2.39130 D3 2.78870 -0.00348 0.02750 -0.23418 -0.20666 2.58204 D4 -0.46813 -0.00050 0.03677 -0.26596 -0.22918 -0.69731 D5 -0.10428 0.00216 0.00817 -0.02299 -0.01481 -0.11909 D6 3.07794 0.00138 0.00495 -0.00988 -0.00492 3.07301 D7 3.10262 -0.00048 0.00305 -0.02808 -0.02504 3.07758 D8 0.00166 -0.00127 -0.00018 -0.01498 -0.01516 -0.01351 D9 0.02087 -0.00145 -0.00189 -0.00110 -0.00299 0.01787 D10 -3.10046 -0.00208 -0.00355 0.01185 0.00830 -3.09216 D11 3.04240 0.00184 0.00778 -0.03448 -0.02669 3.01570 D12 -0.07893 0.00121 0.00613 -0.02153 -0.01540 -0.09433 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.331914 0.001800 NO RMS Displacement 0.118581 0.001200 NO Predicted change in Energy=-2.615562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338815 1.857917 -0.204768 2 6 0 -0.900227 1.664477 0.010710 3 1 0 -2.820695 2.555652 0.459743 4 1 0 -0.359320 2.542399 0.322054 5 6 0 -0.294668 0.486651 -0.007211 6 1 0 -0.828792 -0.425831 -0.201318 7 1 0 0.753784 0.395538 0.200873 8 6 0 -3.053286 1.200901 -1.098095 9 1 0 -2.603535 0.539686 -1.817453 10 1 0 -4.114294 1.338796 -1.169242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467442 0.000000 3 H 1.077320 2.164260 0.000000 4 H 2.159736 1.077156 2.465259 0.000000 5 C 2.469400 1.324499 3.298428 2.082954 0.000000 6 H 2.737825 2.102248 3.646083 3.050363 1.074984 7 H 3.444890 2.093352 4.184497 2.421301 1.072778 8 C 1.319156 2.465768 2.077573 3.327746 3.051254 9 H 2.099658 2.740181 3.049082 3.691186 2.934392 10 H 2.086150 3.439270 2.409923 4.215739 4.082402 6 7 8 9 10 6 H 0.000000 7 H 1.827827 0.000000 8 C 2.898075 4.102403 0.000000 9 H 2.587244 3.919951 1.075619 0.000000 10 H 3.852961 5.144428 1.072294 1.827881 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 -0.720697 0.547305 0.117505 2 6 0 0.721508 0.537647 -0.153306 3 1 0 -1.107134 1.451931 0.556749 4 1 0 1.138611 1.482315 -0.459722 5 6 0 1.521387 -0.487421 0.099130 6 1 0 1.153890 -1.408129 0.514862 7 1 0 2.577931 -0.426682 -0.076596 8 6 0 -1.524128 -0.478636 -0.087717 9 1 0 -1.191986 -1.377697 -0.575904 10 1 0 -2.559735 -0.435109 0.186944 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8772383 5.7058289 4.6781023 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.7706234625 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.054258648 A.U. after 13 cycles Convg = 0.3624D-08 -V/T = 2.0021 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 -0.004316095 -0.004896748 0.000132647 2 6 0.004703489 -0.004218798 0.010022413 3 1 0.000214086 0.000158413 -0.001742760 4 1 0.002520208 -0.001055026 -0.004249326 5 6 -0.001215492 0.005557406 -0.001083319 6 1 0.000373154 0.001675062 -0.000750721 7 1 0.000361974 -0.000175109 -0.000605151 8 6 -0.001539769 0.003442971 -0.003491725 9 1 -0.000368605 -0.000260214 0.002704397 10 1 -0.000732951 -0.000227958 -0.000936455 ------------------------------------------------------------------- Cartesian Forces: Max 0.010022413 RMS 0.003080025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006865179 RMS 0.002304478 Search for a local minimum. Step number 24 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 23 24 DE= -4.27D-05 DEPred=-2.62D-04 R= 1.63D-01 Trust test= 1.63D-01 RLast= 4.30D-01 DXMaxT set to 1.41D-01 ITU= 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01661 0.03310 0.03563 0.03813 Eigenvalues --- 0.05235 0.05362 0.14809 0.15241 0.15981 Eigenvalues --- 0.16040 0.16125 0.17865 0.22102 0.28561 Eigenvalues --- 0.31816 0.31883 0.36016 0.37134 0.37216 Eigenvalues --- 0.37258 0.53623 0.56857 0.76040 RFO step: Lambda=-2.08118341D-03 EMin= 2.28676048D-03 Quartic linear search produced a step of -0.42944. Iteration 1 RMS(Cart)= 0.11235698 RMS(Int)= 0.02111012 Iteration 2 RMS(Cart)= 0.02665951 RMS(Int)= 0.00174008 Iteration 3 RMS(Cart)= 0.00054102 RMS(Int)= 0.00166986 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00166986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77306 0.00687 0.00363 0.00231 0.00594 2.77900 R2 2.03584 -0.00107 -0.00129 0.00629 0.00500 2.04084 R3 2.49284 0.00113 -0.00262 0.03391 0.03128 2.52413 R4 2.03553 -0.00082 -0.00161 0.01075 0.00914 2.04467 R5 2.50294 -0.00646 -0.00585 0.05059 0.04474 2.54768 R6 2.03142 -0.00147 -0.00143 0.00941 0.00798 2.03940 R7 2.02726 0.00025 -0.00091 0.01074 0.00983 2.03709 R8 2.03263 -0.00180 -0.00178 0.01083 0.00905 2.04168 R9 2.02634 0.00076 -0.00057 0.00872 0.00815 2.03449 A1 2.01895 -0.00069 -0.00313 0.00595 -0.00053 2.01842 A2 2.17092 0.00266 0.00727 -0.00777 -0.00385 2.16707 A3 2.09211 -0.00188 -0.00434 0.00897 0.00126 2.09337 A4 2.01229 0.00200 -0.00282 0.02207 0.01493 2.02722 A5 2.16935 0.00107 0.00742 -0.00427 -0.00117 2.16818 A6 2.09336 -0.00261 -0.00351 0.00167 -0.00613 2.08723 A7 2.12953 -0.00099 0.00128 0.00529 0.00655 2.13608 A8 2.11734 0.00075 -0.00188 0.02039 0.01849 2.13583 A9 2.03592 0.00028 0.00071 -0.02547 -0.02478 2.01114 A10 2.13247 -0.00144 0.00111 0.00204 0.00273 2.13520 A11 2.11390 0.00164 -0.00080 0.01523 0.01401 2.12791 A12 2.03578 -0.00014 -0.00015 -0.01515 -0.01572 2.02007 D1 -0.61254 -0.00073 0.08446 0.09517 0.17906 -0.43349 D2 2.39130 0.00291 0.09413 0.25843 0.35290 2.74420 D3 2.58204 -0.00283 0.08875 -0.06255 0.02585 2.60789 D4 -0.69731 0.00081 0.09842 0.10071 0.19970 -0.49761 D5 -0.11909 0.00280 0.00636 0.16189 0.16821 0.04913 D6 3.07301 0.00141 0.00211 0.11069 0.11277 -3.09740 D7 3.07758 0.00058 0.01076 -0.00192 0.00887 3.08645 D8 -0.01351 -0.00082 0.00651 -0.05312 -0.04658 -0.06008 D9 0.01787 -0.00124 0.00129 -0.05666 -0.05487 -0.03699 D10 -3.09216 -0.00263 -0.00356 -0.06480 -0.06786 3.12317 D11 3.01570 0.00291 0.01146 0.11520 0.12616 -3.14133 D12 -0.09433 0.00153 0.00661 0.10706 0.11317 0.01884 Item Value Threshold Converged? Maximum Force 0.006865 0.000450 NO RMS Force 0.002304 0.000300 NO Maximum Displacement 0.333281 0.001800 NO RMS Displacement 0.135343 0.001200 NO Predicted change in Energy=-1.361924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359504 1.867344 -0.159185 2 6 0 -0.929228 1.662991 0.114983 3 1 0 -2.820850 2.695736 0.357780 4 1 0 -0.376693 2.534618 0.440067 5 6 0 -0.284858 0.490728 -0.052817 6 1 0 -0.791019 -0.406145 -0.375461 7 1 0 0.769450 0.378585 0.141865 8 6 0 -3.055735 1.176133 -1.065612 9 1 0 -2.618153 0.373241 -1.641088 10 1 0 -4.093260 1.382955 -1.265238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470584 0.000000 3 H 1.079965 2.168812 0.000000 4 H 2.176211 1.081993 2.450843 0.000000 5 C 2.492096 1.348173 3.385543 2.104485 0.000000 6 H 2.770501 2.130954 3.778825 3.079747 1.079204 7 H 3.478129 2.129772 4.278558 2.459888 1.077980 8 C 1.335710 2.480498 2.095330 3.360033 3.028745 9 H 2.120208 2.756757 3.070919 3.745251 2.825009 10 H 2.112794 3.463312 2.444710 4.248207 4.095114 6 7 8 9 10 6 H 0.000000 7 H 1.821672 0.000000 8 C 2.847605 4.089758 0.000000 9 H 2.355350 3.828159 1.080411 0.000000 10 H 3.859712 5.160876 1.076607 1.826671 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 -0.734871 0.564929 0.112094 2 6 0 0.722316 0.578697 -0.085477 3 1 0 -1.185465 1.520844 0.334613 4 1 0 1.151550 1.519575 -0.403621 5 6 0 1.518277 -0.498888 0.065609 6 1 0 1.138272 -1.458699 0.380315 7 1 0 2.582203 -0.458815 -0.103198 8 6 0 -1.507159 -0.508600 -0.075603 9 1 0 -1.101297 -1.471846 -0.348954 10 1 0 -2.576646 -0.467893 0.041108 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8316261 5.7910149 4.6068386 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0439122743 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.052714617 A.U. after 13 cycles Convg = 0.6912D-08 -V/T = 2.0032 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 -0.009774131 -0.003135396 -0.018577521 2 6 0.020934430 -0.029642548 -0.004723377 3 1 -0.000498394 -0.004603652 -0.001082707 4 1 -0.002639016 -0.005433062 0.000793612 5 6 -0.011134597 0.023192085 0.005666021 6 1 -0.000176723 0.004685363 0.002834521 7 1 -0.003435644 0.003711997 -0.001085974 8 6 0.004827653 0.005525745 0.011420986 9 1 -0.000560154 0.005693514 0.002394051 10 1 0.002456576 0.000005954 0.002360387 ------------------------------------------------------------------- Cartesian Forces: Max 0.029642548 RMS 0.009720321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035438928 RMS 0.007756780 Search for a local minimum. Step number 25 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 23 25 24 DE= 1.54D-03 DEPred=-1.36D-03 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.31D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.03210 0.03513 0.03658 0.03803 Eigenvalues --- 0.05229 0.05258 0.14986 0.15400 0.16001 Eigenvalues --- 0.16035 0.16144 0.17712 0.22080 0.29064 Eigenvalues --- 0.31825 0.31917 0.36406 0.37213 0.37236 Eigenvalues --- 0.37304 0.51534 0.70677 0.73415 RFO step: Lambda=-8.16682109D-04 EMin= 3.91247287D-03 Quartic linear search produced a step of -0.70963. Iteration 1 RMS(Cart)= 0.08334574 RMS(Int)= 0.00455105 Iteration 2 RMS(Cart)= 0.00495005 RMS(Int)= 0.00075652 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00075636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77900 0.00459 -0.00421 0.01261 0.00840 2.78740 R2 2.04084 -0.00384 -0.00355 -0.00257 -0.00612 2.03472 R3 2.52413 -0.02029 -0.02220 -0.00811 -0.03030 2.49382 R4 2.04467 -0.00549 -0.00649 -0.00326 -0.00975 2.03492 R5 2.54768 -0.03544 -0.03175 -0.01939 -0.05114 2.49654 R6 2.03940 -0.00466 -0.00566 -0.00453 -0.01019 2.02921 R7 2.03709 -0.00394 -0.00698 -0.00194 -0.00892 2.02817 R8 2.04168 -0.00573 -0.00643 -0.00605 -0.01248 2.02920 R9 2.03449 -0.00280 -0.00578 -0.00048 -0.00626 2.02823 A1 2.01842 -0.00094 0.00038 -0.00152 -0.00030 2.01812 A2 2.16707 0.00597 0.00273 0.00676 0.01034 2.17741 A3 2.09337 -0.00479 -0.00090 -0.00568 -0.00573 2.08764 A4 2.02722 -0.00207 -0.01059 0.00383 -0.00448 2.02274 A5 2.16818 0.00575 0.00083 0.00205 0.00517 2.17335 A6 2.08723 -0.00362 0.00435 -0.00741 -0.00075 2.08648 A7 2.13608 -0.00114 -0.00465 -0.00610 -0.01073 2.12535 A8 2.13583 -0.00260 -0.01312 0.00025 -0.01285 2.12297 A9 2.01114 0.00373 0.01758 0.00605 0.02365 2.03479 A10 2.13520 -0.00083 -0.00193 -0.00695 -0.00867 2.12653 A11 2.12791 -0.00126 -0.00994 0.00412 -0.00561 2.12230 A12 2.02007 0.00210 0.01115 0.00277 0.01414 2.03421 D1 -0.43349 -0.00109 -0.12706 -0.01907 -0.14586 -0.57934 D2 2.74420 -0.00287 -0.25043 0.03074 -0.22008 2.52412 D3 2.60789 0.00132 -0.01835 -0.02443 -0.04239 2.56550 D4 -0.49761 -0.00046 -0.14171 0.02538 -0.11661 -0.61422 D5 0.04913 -0.00299 -0.11937 0.02336 -0.09595 -0.04682 D6 -3.09740 -0.00225 -0.08002 0.00786 -0.07211 3.11367 D7 3.08645 -0.00024 -0.00629 0.01805 0.01170 3.09814 D8 -0.06008 0.00050 0.03305 0.00254 0.03554 -0.02454 D9 -0.03699 -0.00048 0.03894 -0.02018 0.01847 -0.01853 D10 3.12317 -0.00011 0.04815 -0.03441 0.01345 3.13662 D11 -3.14133 -0.00236 -0.08952 0.03101 -0.05823 3.08364 D12 0.01884 -0.00199 -0.08031 0.01678 -0.06324 -0.04440 Item Value Threshold Converged? Maximum Force 0.035439 0.000450 NO RMS Force 0.007757 0.000300 NO Maximum Displacement 0.219969 0.001800 NO RMS Displacement 0.086178 0.001200 NO Predicted change in Energy=-6.886325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348965 1.856111 -0.190461 2 6 0 -0.909137 1.655713 0.059426 3 1 0 -2.829087 2.599471 0.422920 4 1 0 -0.357052 2.531260 0.356403 5 6 0 -0.290812 0.490798 -0.017900 6 1 0 -0.816932 -0.413696 -0.259059 7 1 0 0.761954 0.398706 0.169431 8 6 0 -3.055634 1.196305 -1.088689 9 1 0 -2.605735 0.476069 -1.745890 10 1 0 -4.108449 1.365451 -1.210888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475028 0.000000 3 H 1.076726 2.170027 0.000000 4 H 2.173155 1.076836 2.473871 0.000000 5 C 2.475853 1.321111 3.329214 2.075566 0.000000 6 H 2.739316 2.095803 3.686874 3.043526 1.073811 7 H 3.454181 2.093970 4.219384 2.415557 1.073261 8 C 1.319674 2.477231 2.074888 3.339572 3.047716 9 H 2.095186 2.743934 3.043429 3.701355 2.888778 10 H 2.092320 3.454496 2.414311 4.229479 4.094215 6 7 8 9 10 6 H 0.000000 7 H 1.826604 0.000000 8 C 2.879614 4.097928 0.000000 9 H 2.490415 3.875019 1.073808 0.000000 10 H 3.860755 5.153707 1.073295 1.826301 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 -0.727346 0.549473 0.113545 2 6 0 0.728817 0.548448 -0.121600 3 1 0 -1.139863 1.475452 0.476492 4 1 0 1.152039 1.480906 -0.454740 5 6 0 1.520426 -0.488186 0.088348 6 1 0 1.144354 -1.418569 0.470483 7 1 0 2.575314 -0.438883 -0.103149 8 6 0 -1.522318 -0.484881 -0.085631 9 1 0 -1.156046 -1.412524 -0.483608 10 1 0 -2.573271 -0.435511 0.126553 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8164356 5.7182312 4.6501831 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6982431561 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.055069468 A.U. after 12 cycles Convg = 0.4613D-08 -V/T = 2.0021 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 -0.001273422 -0.000500577 0.000650010 2 6 0.001748636 -0.001888273 0.001630539 3 1 0.000159567 -0.000156276 -0.000966926 4 1 -0.000250985 -0.000642460 -0.000937256 5 6 -0.000003690 0.001725242 -0.000242355 6 1 0.000216194 0.000199836 0.000364437 7 1 -0.000225133 0.000151544 -0.000152513 8 6 -0.000501173 0.000881707 -0.000548459 9 1 -0.000126823 0.000294383 0.000083272 10 1 0.000256829 -0.000065126 0.000119251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888273 RMS 0.000791429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001835231 RMS 0.000713440 Search for a local minimum. Step number 26 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 23 25 24 26 DE= -8.11D-04 DEPred=-6.89D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.1892D-01 6.3919D-01 Trust test= 1.18D+00 RLast= 2.13D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.02999 0.03280 0.03571 0.03818 Eigenvalues --- 0.05232 0.05341 0.14997 0.15386 0.16004 Eigenvalues --- 0.16044 0.16254 0.17903 0.22264 0.29357 Eigenvalues --- 0.31825 0.31944 0.36391 0.37214 0.37268 Eigenvalues --- 0.37321 0.45697 0.69529 0.72829 RFO step: Lambda=-1.20325521D-04 EMin= 3.25329102D-03 Quartic linear search produced a step of 0.12139. Iteration 1 RMS(Cart)= 0.03402704 RMS(Int)= 0.00056651 Iteration 2 RMS(Cart)= 0.00069127 RMS(Int)= 0.00008160 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78740 0.00162 0.00174 0.00144 0.00318 2.79058 R2 2.03472 -0.00073 -0.00014 -0.00144 -0.00157 2.03314 R3 2.49382 -0.00012 0.00012 -0.00086 -0.00074 2.49308 R4 2.03492 -0.00091 -0.00007 -0.00223 -0.00231 2.03262 R5 2.49654 -0.00184 -0.00078 -0.00300 -0.00377 2.49276 R6 2.02921 -0.00036 -0.00027 -0.00024 -0.00051 2.02870 R7 2.02817 -0.00026 0.00011 -0.00066 -0.00055 2.02762 R8 2.02920 -0.00030 -0.00042 -0.00001 -0.00042 2.02878 R9 2.02823 -0.00028 0.00023 -0.00090 -0.00067 2.02757 A1 2.01812 -0.00025 -0.00010 0.00305 0.00284 2.02096 A2 2.17741 0.00118 0.00079 -0.00329 -0.00261 2.17481 A3 2.08764 -0.00093 -0.00054 0.00028 -0.00037 2.08728 A4 2.02274 -0.00077 0.00127 -0.00152 -0.00049 2.02225 A5 2.17335 0.00174 0.00049 0.00058 0.00082 2.17417 A6 2.08648 -0.00095 -0.00084 0.00126 0.00018 2.08666 A7 2.12535 0.00022 -0.00051 -0.00067 -0.00118 2.12417 A8 2.12297 -0.00022 0.00068 -0.00053 0.00015 2.12312 A9 2.03479 0.00000 -0.00014 0.00113 0.00099 2.03578 A10 2.12653 0.00007 -0.00072 -0.00149 -0.00223 2.12430 A11 2.12230 -0.00008 0.00102 -0.00029 0.00071 2.12301 A12 2.03421 0.00001 -0.00019 0.00176 0.00155 2.03576 D1 -0.57934 -0.00021 0.00403 -0.06569 -0.06168 -0.64102 D2 2.52412 0.00035 0.01612 -0.05577 -0.03960 2.48451 D3 2.56550 -0.00090 -0.00201 -0.08078 -0.08283 2.48268 D4 -0.61422 -0.00034 0.01009 -0.07086 -0.06075 -0.67497 D5 -0.04682 0.00024 0.00877 0.00354 0.01230 -0.03453 D6 3.11367 0.00029 0.00494 0.00487 0.00979 3.12347 D7 3.09814 -0.00047 0.00250 -0.01212 -0.00961 3.08853 D8 -0.02454 -0.00042 -0.00134 -0.01078 -0.01211 -0.03666 D9 -0.01853 -0.00054 -0.00442 -0.01325 -0.01764 -0.03617 D10 3.13662 -0.00041 -0.00660 -0.00782 -0.01440 3.12222 D11 3.08364 0.00005 0.00825 -0.00304 0.00518 3.08881 D12 -0.04440 0.00018 0.00606 0.00238 0.00842 -0.03598 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.103962 0.001800 NO RMS Displacement 0.034054 0.001200 NO Predicted change in Energy=-7.156614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354922 1.842366 -0.178035 2 6 0 -0.909742 1.650145 0.056869 3 1 0 -2.838811 2.569072 0.450689 4 1 0 -0.353153 2.535823 0.307326 5 6 0 -0.289594 0.487509 -0.004422 6 1 0 -0.819303 -0.424660 -0.204045 7 1 0 0.767757 0.404222 0.157867 8 6 0 -3.055391 1.207623 -1.098332 9 1 0 -2.597753 0.511634 -1.775642 10 1 0 -4.108937 1.372452 -1.216980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476710 0.000000 3 H 1.075893 2.172747 0.000000 4 H 2.173370 1.075615 2.490011 0.000000 5 C 2.476158 1.319114 3.322430 2.072877 0.000000 6 H 2.738285 2.093101 3.670085 3.040273 1.073542 7 H 3.454303 2.092015 4.216592 2.412986 1.072970 8 C 1.319281 2.476717 2.073625 3.322963 3.060202 9 H 2.093362 2.739285 3.041005 3.670740 2.909536 10 H 2.092080 3.454657 2.413761 4.216973 4.103755 6 7 8 9 10 6 H 0.000000 7 H 1.826687 0.000000 8 C 2.909328 4.103651 0.000000 9 H 2.551363 3.882867 1.073584 0.000000 10 H 3.882956 5.158471 1.072942 1.826688 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 -0.726841 0.543213 0.129114 2 6 0 0.727164 0.543373 -0.128849 3 1 0 -1.134667 1.462730 0.510838 4 1 0 1.135742 1.461799 -0.511608 5 6 0 1.527035 -0.481571 0.094215 6 1 0 1.164574 -1.397851 0.520299 7 1 0 2.575912 -0.435736 -0.127194 8 6 0 -1.527354 -0.481363 -0.094324 9 1 0 -1.165253 -1.398216 -0.519582 10 1 0 -2.576326 -0.434637 0.126310 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9910468 5.6728942 4.6517472 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6816201185 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.055135612 A.U. after 11 cycles Convg = 0.3191D-08 -V/T = 2.0021 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 -0.000007757 0.000226851 -0.000006854 2 6 -0.000078310 -0.000134310 -0.000092183 3 1 -0.000068123 -0.000016878 -0.000043802 4 1 0.000013129 0.000190237 0.000084234 5 6 0.000264702 -0.000314465 0.000064710 6 1 0.000153940 -0.000018834 -0.000016866 7 1 -0.000009180 0.000030406 0.000047840 8 6 -0.000117279 -0.000045980 -0.000064973 9 1 -0.000144690 0.000034502 0.000012883 10 1 -0.000006433 0.000048472 0.000015010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314465 RMS 0.000112593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000695843 RMS 0.000230974 Search for a local minimum. Step number 27 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 25 24 26 27 DE= -6.61D-05 DEPred=-7.16D-05 R= 9.24D-01 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.0000D-01 3.9214D-01 Trust test= 9.24D-01 RLast= 1.31D-01 DXMaxT set to 2.00D-01 ITU= 1 1 -1 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 1 1 0 1 0 Eigenvalues --- 0.00384 0.02955 0.03276 0.03567 0.03862 Eigenvalues --- 0.05231 0.05345 0.14981 0.15372 0.15984 Eigenvalues --- 0.16045 0.16240 0.17988 0.22213 0.29073 Eigenvalues --- 0.31826 0.32133 0.36284 0.37177 0.37221 Eigenvalues --- 0.37289 0.41909 0.72324 0.72898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-2.91446716D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94106 0.05894 Iteration 1 RMS(Cart)= 0.00659375 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79058 0.00038 -0.00019 0.00077 0.00058 2.79116 R2 2.03314 -0.00001 0.00009 -0.00016 -0.00007 2.03308 R3 2.49308 0.00015 0.00004 0.00008 0.00012 2.49320 R4 2.03262 0.00018 0.00014 0.00028 0.00041 2.03303 R5 2.49276 0.00046 0.00022 0.00009 0.00031 2.49308 R6 2.02870 -0.00006 0.00003 -0.00011 -0.00008 2.02862 R7 2.02762 0.00000 0.00003 -0.00007 -0.00004 2.02758 R8 2.02878 -0.00009 0.00002 -0.00015 -0.00012 2.02866 R9 2.02757 0.00001 0.00004 -0.00005 -0.00001 2.02756 A1 2.02096 -0.00019 -0.00017 -0.00045 -0.00062 2.02035 A2 2.17481 0.00054 0.00015 0.00190 0.00205 2.17686 A3 2.08728 -0.00035 0.00002 -0.00147 -0.00144 2.08583 A4 2.02225 -0.00044 0.00003 -0.00209 -0.00206 2.02019 A5 2.17417 0.00070 -0.00005 0.00278 0.00273 2.17690 A6 2.08666 -0.00026 -0.00001 -0.00069 -0.00070 2.08596 A7 2.12417 0.00021 0.00007 0.00111 0.00118 2.12535 A8 2.12312 -0.00014 -0.00001 -0.00101 -0.00102 2.12211 A9 2.03578 -0.00007 -0.00006 -0.00011 -0.00016 2.03562 A10 2.12430 0.00019 0.00013 0.00086 0.00099 2.12529 A11 2.12301 -0.00014 -0.00004 -0.00087 -0.00091 2.12211 A12 2.03576 -0.00005 -0.00009 0.00001 -0.00008 2.03568 D1 -0.64102 0.00005 0.00364 0.00799 0.01163 -0.62939 D2 2.48451 -0.00002 0.00233 0.00795 0.01028 2.49480 D3 2.48268 0.00004 0.00488 0.00625 0.01113 2.49381 D4 -0.67497 -0.00003 0.00358 0.00620 0.00979 -0.66519 D5 -0.03453 0.00001 -0.00072 0.00159 0.00087 -0.03366 D6 3.12347 0.00002 -0.00058 0.00152 0.00094 3.12441 D7 3.08853 0.00001 0.00057 -0.00020 0.00036 3.08890 D8 -0.03666 0.00002 0.00071 -0.00028 0.00044 -0.03622 D9 -0.03617 0.00007 0.00104 0.00087 0.00191 -0.03426 D10 3.12222 0.00007 0.00085 0.00109 0.00194 3.12416 D11 3.08881 0.00000 -0.00031 0.00081 0.00051 3.08932 D12 -0.03598 0.00000 -0.00050 0.00104 0.00054 -0.03544 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.015891 0.001800 NO RMS Displacement 0.006599 0.001200 NO Predicted change in Energy=-3.365197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354640 1.843137 -0.179993 2 6 0 -0.909974 1.648636 0.058102 3 1 0 -2.837038 2.574616 0.444268 4 1 0 -0.355341 2.533889 0.315255 5 6 0 -0.287407 0.487252 -0.005875 6 1 0 -0.813422 -0.425456 -0.212454 7 1 0 0.769321 0.406083 0.161341 8 6 0 -3.057513 1.206702 -1.097379 9 1 0 -2.603589 0.505146 -1.771333 10 1 0 -4.110246 1.376182 -1.216640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477018 0.000000 3 H 1.075858 2.172588 0.000000 4 H 2.172466 1.075834 2.485382 0.000000 5 C 2.478346 1.319278 3.325708 2.072791 0.000000 6 H 2.742795 2.093891 3.677872 3.040730 1.073500 7 H 3.455542 2.091561 4.217631 2.411662 1.072951 8 C 1.319347 2.478379 2.072793 3.325461 3.063082 9 H 2.093934 2.742759 3.040739 3.677535 2.912363 10 H 2.091611 3.455567 2.411622 4.217382 4.107341 6 7 8 9 10 6 H 0.000000 7 H 1.826541 0.000000 8 C 2.912555 4.107314 0.000000 9 H 2.549671 3.888646 1.073518 0.000000 10 H 3.888874 5.162374 1.072938 1.826582 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 -0.727515 0.543163 0.127001 2 6 0 0.727528 0.543185 -0.126827 3 1 0 -1.136619 1.464650 0.502455 4 1 0 1.136319 1.464504 -0.502968 5 6 0 1.528737 -0.481700 0.092654 6 1 0 1.167790 -1.401768 0.511690 7 1 0 2.578147 -0.431412 -0.125141 8 6 0 -1.528731 -0.481751 -0.092730 9 1 0 -1.167581 -1.401894 -0.511475 10 1 0 -2.578171 -0.431469 0.124853 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0138189 5.6655427 4.6430967 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6500821725 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.055139698 A.U. after 9 cycles Convg = 0.8082D-08 -V/T = 2.0021 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 0.000101913 0.000035955 -0.000084120 2 6 -0.000158894 0.000032762 0.000004650 3 1 0.000006325 -0.000005626 0.000035292 4 1 0.000010642 0.000026857 0.000019245 5 6 0.000083250 -0.000081321 0.000051466 6 1 0.000068111 -0.000010891 0.000014128 7 1 0.000009972 -0.000010207 -0.000010554 8 6 -0.000024719 -0.000005036 -0.000007432 9 1 -0.000079703 0.000021013 -0.000009483 10 1 -0.000016895 -0.000003505 -0.000013191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158894 RMS 0.000050706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000255376 RMS 0.000088070 Search for a local minimum. Step number 28 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 25 24 26 27 28 DE= -4.09D-06 DEPred=-3.37D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 2.22D-02 DXNew= 3.3636D-01 6.6694D-02 Trust test= 1.21D+00 RLast= 2.22D-02 DXMaxT set to 2.00D-01 ITU= 1 1 1 -1 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00418 0.02974 0.03274 0.03594 0.03842 Eigenvalues --- 0.05231 0.05345 0.15018 0.15378 0.15843 Eigenvalues --- 0.16049 0.16357 0.17202 0.21973 0.23744 Eigenvalues --- 0.31839 0.31976 0.36329 0.37160 0.37219 Eigenvalues --- 0.37280 0.39481 0.69440 0.72650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-5.02045281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31695 -0.29243 -0.02452 Iteration 1 RMS(Cart)= 0.00169907 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79116 0.00003 0.00026 -0.00039 -0.00012 2.79103 R2 2.03308 0.00001 -0.00006 0.00011 0.00005 2.03313 R3 2.49320 0.00008 0.00002 0.00002 0.00004 2.49325 R4 2.03303 0.00003 0.00007 0.00007 0.00014 2.03318 R5 2.49308 0.00016 0.00001 0.00016 0.00016 2.49324 R6 2.02862 -0.00003 -0.00004 -0.00002 -0.00006 2.02856 R7 2.02758 0.00001 -0.00002 0.00006 0.00004 2.02762 R8 2.02866 -0.00004 -0.00005 -0.00004 -0.00009 2.02856 R9 2.02756 0.00002 -0.00002 0.00008 0.00006 2.02762 A1 2.02035 -0.00015 -0.00013 -0.00057 -0.00070 2.01965 A2 2.17686 0.00026 0.00059 0.00049 0.00107 2.17793 A3 2.08583 -0.00011 -0.00047 0.00010 -0.00037 2.08546 A4 2.02019 -0.00013 -0.00066 -0.00002 -0.00069 2.01950 A5 2.17690 0.00025 0.00089 0.00021 0.00109 2.17800 A6 2.08596 -0.00012 -0.00022 -0.00020 -0.00042 2.08555 A7 2.12535 0.00008 0.00034 0.00015 0.00049 2.12584 A8 2.12211 -0.00003 -0.00032 0.00002 -0.00030 2.12180 A9 2.03562 -0.00005 -0.00003 -0.00016 -0.00019 2.03543 A10 2.12529 0.00009 0.00026 0.00025 0.00050 2.12579 A11 2.12211 -0.00003 -0.00027 -0.00001 -0.00028 2.12183 A12 2.03568 -0.00006 0.00001 -0.00024 -0.00023 2.03545 D1 -0.62939 -0.00001 0.00217 -0.00234 -0.00017 -0.62956 D2 2.49480 -0.00003 0.00229 -0.00313 -0.00084 2.49395 D3 2.49381 0.00000 0.00150 -0.00144 0.00005 2.49386 D4 -0.66519 -0.00002 0.00161 -0.00223 -0.00062 -0.66581 D5 -0.03366 -0.00001 0.00058 -0.00053 0.00005 -0.03361 D6 3.12441 0.00000 0.00054 -0.00035 0.00019 3.12459 D7 3.08890 0.00000 -0.00012 0.00039 0.00027 3.08917 D8 -0.03622 0.00001 -0.00016 0.00057 0.00041 -0.03581 D9 -0.03426 0.00001 0.00017 0.00035 0.00052 -0.03374 D10 3.12416 0.00000 0.00026 0.00003 0.00029 3.12445 D11 3.08932 -0.00001 0.00029 -0.00047 -0.00018 3.08914 D12 -0.03544 -0.00002 0.00038 -0.00079 -0.00041 -0.03585 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-5.245151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354567 1.842664 -0.180639 2 6 0 -0.910044 1.647960 0.057756 3 1 0 -2.836417 2.574132 0.444106 4 1 0 -0.355948 2.533567 0.315166 5 6 0 -0.286446 0.486977 -0.005234 6 1 0 -0.811090 -0.426488 -0.211780 7 1 0 0.770288 0.407087 0.162680 8 6 0 -3.058480 1.207118 -1.097875 9 1 0 -2.606018 0.505327 -1.772489 10 1 0 -4.111127 1.377843 -1.216398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476952 0.000000 3 H 1.075886 2.172089 0.000000 4 H 2.172015 1.075910 2.484150 0.000000 5 C 2.479068 1.319365 3.325729 2.072683 0.000000 6 H 2.744511 2.094224 3.679110 3.040847 1.073467 7 H 3.455932 2.091481 4.217061 2.411136 1.072970 8 C 1.319369 2.479032 2.072617 3.325633 3.065394 9 H 2.094202 2.744400 3.040777 3.678977 2.916151 10 H 2.091497 3.455918 2.411072 4.216961 4.109592 6 7 8 9 10 6 H 0.000000 7 H 1.826423 0.000000 8 C 2.916264 4.109564 0.000000 9 H 2.554576 3.892810 1.073469 0.000000 10 H 3.892957 5.164537 1.072968 1.826438 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 -0.727504 0.542649 0.126915 2 6 0 0.727478 0.542647 -0.126886 3 1 0 -1.135851 1.464351 0.502746 4 1 0 1.135686 1.464405 -0.502797 5 6 0 1.529913 -0.481395 0.092568 6 1 0 1.170507 -1.402091 0.511467 7 1 0 2.579221 -0.429639 -0.125464 8 6 0 -1.529885 -0.481432 -0.092576 9 1 0 -1.170353 -1.402122 -0.511388 10 1 0 -2.579224 -0.429714 0.125308 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0369717 5.6589056 4.6396141 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6349811649 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517912. SCF Done: E(RHF) = -154.055140272 A.U. after 8 cycles Convg = 0.4419D-08 -V/T = 2.0021 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 0.000028804 -0.000006699 -0.000033170 2 6 -0.000038435 0.000007478 0.000023431 3 1 -0.000002165 0.000001749 0.000015061 4 1 0.000008637 -0.000009574 -0.000010007 5 6 0.000008031 0.000025342 0.000006029 6 1 0.000009714 -0.000007738 -0.000002110 7 1 -0.000002197 -0.000012182 -0.000000947 8 6 0.000003304 0.000014916 0.000017103 9 1 -0.000015594 -0.000003445 -0.000007848 10 1 -0.000000100 -0.000009847 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038435 RMS 0.000014844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030247 RMS 0.000010823 Search for a local minimum. Step number 29 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 25 24 26 27 28 29 DE= -5.74D-07 DEPred=-5.25D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.53D-03 DXMaxT set to 2.00D-01 ITU= 0 1 1 1 -1 0 1 0 0 0 1 1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00402 0.02988 0.03303 0.03598 0.03807 Eigenvalues --- 0.05232 0.05359 0.15085 0.15280 0.15964 Eigenvalues --- 0.16054 0.16525 0.16848 0.21265 0.22573 Eigenvalues --- 0.31829 0.32048 0.36363 0.37205 0.37231 Eigenvalues --- 0.37279 0.39841 0.69522 0.72647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15182 -0.18483 0.03234 0.00067 Iteration 1 RMS(Cart)= 0.00021917 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79103 -0.00001 -0.00004 -0.00002 -0.00006 2.79098 R2 2.03313 0.00001 0.00001 0.00003 0.00004 2.03317 R3 2.49325 0.00000 0.00000 -0.00001 -0.00001 2.49324 R4 2.03318 -0.00001 0.00001 -0.00002 -0.00001 2.03316 R5 2.49324 0.00000 0.00002 -0.00002 0.00000 2.49323 R6 2.02856 0.00000 -0.00001 0.00002 0.00001 2.02857 R7 2.02762 0.00000 0.00001 -0.00001 0.00000 2.02762 R8 2.02856 0.00000 -0.00001 0.00002 0.00001 2.02857 R9 2.02762 0.00000 0.00001 -0.00001 0.00000 2.02761 A1 2.01965 -0.00002 -0.00009 -0.00001 -0.00010 2.01954 A2 2.17793 0.00003 0.00010 0.00003 0.00013 2.17806 A3 2.08546 -0.00001 -0.00001 -0.00002 -0.00003 2.08544 A4 2.01950 0.00000 -0.00004 0.00005 0.00002 2.01952 A5 2.17800 0.00002 0.00008 0.00002 0.00010 2.17809 A6 2.08555 -0.00002 -0.00004 -0.00007 -0.00011 2.08544 A7 2.12584 0.00001 0.00004 0.00002 0.00006 2.12590 A8 2.12180 0.00001 -0.00001 0.00006 0.00004 2.12185 A9 2.03543 -0.00002 -0.00002 -0.00008 -0.00010 2.03533 A10 2.12579 0.00002 0.00005 0.00005 0.00010 2.12589 A11 2.12183 0.00000 -0.00001 0.00003 0.00002 2.12185 A12 2.03545 -0.00002 -0.00003 -0.00009 -0.00012 2.03533 D1 -0.62956 -0.00001 -0.00037 -0.00010 -0.00047 -0.63003 D2 2.49395 0.00000 -0.00044 0.00009 -0.00035 2.49360 D3 2.49386 0.00000 -0.00030 0.00002 -0.00028 2.49358 D4 -0.66581 0.00000 -0.00038 0.00021 -0.00016 -0.66598 D5 -0.03361 0.00000 -0.00003 -0.00004 -0.00007 -0.03368 D6 3.12459 -0.00001 -0.00001 -0.00010 -0.00010 3.12449 D7 3.08917 0.00000 0.00004 0.00009 0.00013 3.08930 D8 -0.03581 0.00000 0.00006 0.00003 0.00009 -0.03572 D9 -0.03374 0.00000 0.00003 0.00001 0.00004 -0.03369 D10 3.12445 0.00000 -0.00001 0.00003 0.00002 3.12447 D11 3.08914 0.00000 -0.00005 0.00021 0.00016 3.08931 D12 -0.03585 0.00000 -0.00009 0.00023 0.00014 -0.03571 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.261646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.477 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3194 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0759 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3194 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0735 -DE/DX = 0.0 ! ! R7 R(5,7) 1.073 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0735 -DE/DX = 0.0 ! ! R9 R(8,10) 1.073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.7865 -DE/DX = 0.0 ! ! A3 A(3,1,8) 119.4883 -DE/DX = 0.0 ! ! A4 A(1,2,4) 115.709 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.7899 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.4931 -DE/DX = 0.0 ! ! A7 A(2,5,6) 121.8017 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.5704 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.6215 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.7989 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.5718 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.6228 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -36.0711 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 142.893 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 142.8877 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -38.1481 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -1.926 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.0261 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 176.9964 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -2.0515 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -1.9329 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) 179.0179 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 176.9948 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -2.0543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354567 1.842664 -0.180639 2 6 0 -0.910044 1.647960 0.057756 3 1 0 -2.836417 2.574132 0.444106 4 1 0 -0.355948 2.533567 0.315166 5 6 0 -0.286446 0.486977 -0.005234 6 1 0 -0.811090 -0.426488 -0.211780 7 1 0 0.770288 0.407087 0.162680 8 6 0 -3.058480 1.207118 -1.097875 9 1 0 -2.606018 0.505327 -1.772489 10 1 0 -4.111127 1.377843 -1.216398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476952 0.000000 3 H 1.075886 2.172089 0.000000 4 H 2.172015 1.075910 2.484150 0.000000 5 C 2.479068 1.319365 3.325729 2.072683 0.000000 6 H 2.744511 2.094224 3.679110 3.040847 1.073467 7 H 3.455932 2.091481 4.217061 2.411136 1.072970 8 C 1.319369 2.479032 2.072617 3.325633 3.065394 9 H 2.094202 2.744400 3.040777 3.678977 2.916151 10 H 2.091497 3.455918 2.411072 4.216961 4.109592 6 7 8 9 10 6 H 0.000000 7 H 1.826423 0.000000 8 C 2.916264 4.109564 0.000000 9 H 2.554576 3.892810 1.073469 0.000000 10 H 3.892957 5.164537 1.072968 1.826438 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 -0.727504 0.542649 0.126915 2 6 0 0.727478 0.542647 -0.126886 3 1 0 -1.135851 1.464351 0.502746 4 1 0 1.135686 1.464405 -0.502797 5 6 0 1.529913 -0.481395 0.092568 6 1 0 1.170507 -1.402091 0.511467 7 1 0 2.579221 -0.429639 -0.125464 8 6 0 -1.529885 -0.481432 -0.092576 9 1 0 -1.170353 -1.402122 -0.511388 10 1 0 -2.579224 -0.429714 0.125308 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0369717 5.6589056 4.6396141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17752 -11.17719 -11.16476 -11.16475 -1.09226 Alpha occ. eigenvalues -- -0.99937 -0.83681 -0.72883 -0.67340 -0.61041 Alpha occ. eigenvalues -- -0.59696 -0.52534 -0.48616 -0.42508 -0.33417 Alpha virt. eigenvalues -- 0.13835 0.24790 0.28830 0.30831 0.32974 Alpha virt. eigenvalues -- 0.35294 0.37528 0.40649 0.53427 0.56685 Alpha virt. eigenvalues -- 0.63077 0.85973 0.91167 0.96348 0.96963 Alpha virt. eigenvalues -- 1.03346 1.09703 1.10494 1.12013 1.12960 Alpha virt. eigenvalues -- 1.13605 1.30476 1.32843 1.36678 1.40212 Alpha virt. eigenvalues -- 1.40506 1.44323 1.61965 1.63307 1.72004 Alpha virt. eigenvalues -- 1.78404 2.03601 2.08948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221726 0.322518 0.397569 -0.037920 -0.090985 -0.001263 2 C 0.322518 5.221679 -0.037904 0.397566 0.543480 -0.053932 3 H 0.397569 -0.037904 0.446337 0.000051 0.001652 0.000094 4 H -0.037920 0.397566 0.000051 0.446352 -0.038834 0.002201 5 C -0.090985 0.543480 0.001652 -0.038834 5.197868 0.398372 6 H -0.001263 -0.053932 0.000094 0.002201 0.398372 0.456155 7 H 0.002749 -0.050900 -0.000039 -0.001958 0.393830 -0.020503 8 C 0.543460 -0.090996 -0.038843 0.001653 0.000873 0.001898 9 H -0.053937 -0.001262 0.002202 0.000094 0.001899 0.001201 10 H -0.050897 0.002749 -0.001958 -0.000040 -0.000018 -0.000023 7 8 9 10 1 C 0.002749 0.543460 -0.053937 -0.050897 2 C -0.050900 -0.090996 -0.001262 0.002749 3 H -0.000039 -0.038843 0.002202 -0.001958 4 H -0.001958 0.001653 0.000094 -0.000040 5 C 0.393830 0.000873 0.001899 -0.000018 6 H -0.020503 0.001898 0.001201 -0.000023 7 H 0.462359 -0.000018 -0.000023 0.000001 8 C -0.000018 5.197891 0.398373 0.393830 9 H -0.000023 0.398373 0.456160 -0.020502 10 H 0.000001 0.393830 -0.020502 0.462356 Mulliken atomic charges: 1 1 C -0.253021 2 C -0.252998 3 H 0.230839 4 H 0.230835 5 C -0.408136 6 H 0.215800 7 H 0.214503 8 C -0.408121 9 H 0.215797 10 H 0.214502 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022181 2 C -0.022164 5 C 0.022167 8 C 0.022178 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 303.1963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0662 Z= -0.0001 Tot= 0.0662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2702 YY= -23.1853 ZZ= -28.3799 XY= -0.0003 XZ= -0.8905 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6749 YY= 1.7599 ZZ= -3.4348 XY= -0.0003 XZ= -0.8905 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.6141 ZZZ= -0.0001 XYY= -0.0001 XXY= -1.1857 XXZ= -0.0006 XZZ= 0.0002 YZZ= 0.0122 YYZ= 0.0000 XYZ= -2.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.4847 YYYY= -86.5372 ZZZZ= -36.3340 XXXY= -0.0012 XXXZ= -6.9529 YYYX= -0.0010 YYYZ= -0.0006 ZZZX= -0.7536 ZZZY= -0.0003 XXYY= -61.4003 XXZZ= -58.9773 YYZZ= -21.0270 XXYZ= 0.0000 YYXZ= -0.5829 ZZXY= -0.0003 N-N= 1.056349811649D+02 E-N=-5.691294253863D+02 KE= 1.537351953304D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C4H6\SCAN-USER-1\29-Oct-2012\0\\# o pt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-2.354566985 5,1.8426639722,-0.1806387403\C,-0.9100443896,1.6479601154,0.0577562692 \H,-2.8364168394,2.574131701,0.4441055997\H,-0.3559475267,2.5335667733 ,0.3151661295\C,-0.2864459193,0.4869774432,-0.0052343317\H,-0.81108966 44,-0.4264877093,-0.2117796524\H,0.7702882425,0.4070869642,0.162679614 8\C,-3.0584803978,1.2071176206,-1.0978746183\H,-2.6060176017,0.5053272 494,-1.7724888504\H,-4.1111273882,1.3778425699,-1.2163984402\\Version= EM64L-G09RevC.01\State=1-A\HF=-154.0551403\RMSD=4.419e-09\RMSF=1.484e- 05\Dipole=0.0010087,0.0228681,0.012435\Quadrupole=1.1805438,0.4645854, -1.6451292,-0.3905883,0.7259821,1.5788086\PG=C01 [X(C4H6)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 3 minutes 11.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 16:45:07 2012.