Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Butadiene opt+freq PM6 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.39623 0.44025 0. C -2.00107 0.44025 0. C -1.30353 1.648 0. C -4.09361 1.64823 -0.00068 H -3.94599 -0.51207 0.00045 H -1.45156 -0.51226 0.00132 H -0.20385 1.64808 0.00063 H -5.19321 1.64841 -0.00086 H -3.60674 2.49146 -0.00138 H -1.79034 2.49128 -0.00084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,7) 1.0997 estimate D2E/DX2 ! ! R7 R(3,10) 0.9737 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 0.9737 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9942 estimate D2E/DX2 ! ! A9 A(7,3,10) 119.993 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0149 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -0.0568 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.041 estimate D2E/DX2 ! ! D12 D(6,2,3,10) -179.9777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -3.396226 0.440252 0.000000 2 6 0 -2.001066 0.440252 0.000000 3 6 0 -1.303528 1.648003 0.000000 4 6 0 -4.093608 1.648228 -0.000682 5 1 0 -3.945985 -0.512065 0.000450 6 1 0 -1.451558 -0.512261 0.001315 7 1 0 -0.203848 1.648083 0.000634 8 1 0 -5.193212 1.648411 -0.000862 9 1 0 -3.606736 2.491463 -0.001377 10 1 0 -1.790337 2.491275 -0.000837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 1.394829 2.416183 2.790080 0.000000 5 H 1.099610 2.165553 3.412986 2.165331 0.000000 6 H 2.165414 1.099655 2.165330 3.412938 2.494427 7 H 3.413229 2.165375 1.099680 3.889760 4.320860 8 H 2.165365 3.413128 3.889684 1.099604 2.494641 9 H 2.061986 2.604927 2.452793 0.973700 3.022628 10 H 2.604914 2.061821 0.973700 2.452711 3.696874 6 7 8 9 10 6 H 0.000000 7 H 2.494768 0.000000 8 H 4.320704 4.989364 0.000000 9 H 3.696912 3.505844 1.796565 0.000000 10 H 3.022583 1.796642 3.505707 1.816399 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 0.697578 0.636969 0.000035 2 6 0 -0.697582 0.636882 -0.000296 3 6 0 -1.395044 -0.570913 0.000087 4 6 0 1.395036 -0.570964 0.000068 5 1 0 1.247278 1.589320 0.000182 6 1 0 -1.247150 1.589361 0.000456 7 1 0 -2.494725 -0.571061 0.000461 8 1 0 2.494640 -0.571078 0.000149 9 1 0 0.908216 -1.414230 -0.000360 10 1 0 -0.908183 -1.414155 -0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4930101 6.6735751 4.9039032 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 106.7032766747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.32D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.958482017 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0086 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19309 -10.19256 -10.17627 -10.17626 -0.80934 Alpha occ. eigenvalues -- -0.70811 -0.63782 -0.53112 -0.49544 -0.44235 Alpha occ. eigenvalues -- -0.40292 -0.36437 -0.36170 -0.32069 -0.21030 Alpha virt. eigenvalues -- -0.04741 0.09055 0.10318 0.13557 0.15865 Alpha virt. eigenvalues -- 0.18843 0.20636 0.27147 0.27188 0.34213 Alpha virt. eigenvalues -- 0.46446 0.47427 0.53249 0.54196 0.60762 Alpha virt. eigenvalues -- 0.60811 0.61031 0.62397 0.64065 0.66777 Alpha virt. eigenvalues -- 0.68655 0.82445 0.82923 0.85780 0.87287 Alpha virt. eigenvalues -- 0.94446 0.98540 1.03659 1.04182 1.09223 Alpha virt. eigenvalues -- 1.18537 1.22254 1.31629 1.33932 1.42797 Alpha virt. eigenvalues -- 1.45826 1.46298 1.49354 1.79740 1.83771 Alpha virt. eigenvalues -- 1.87081 1.88887 1.99747 2.00448 2.02772 Alpha virt. eigenvalues -- 2.09377 2.09504 2.15062 2.27180 2.30915 Alpha virt. eigenvalues -- 2.36724 2.37804 2.45751 2.46211 2.48743 Alpha virt. eigenvalues -- 2.49347 2.50771 2.65218 2.66486 2.75442 Alpha virt. eigenvalues -- 2.75596 2.82920 2.94564 2.94966 3.16045 Alpha virt. eigenvalues -- 3.20795 3.28025 3.45787 3.68175 3.74804 Alpha virt. eigenvalues -- 3.86437 4.13508 4.20114 4.35950 4.65469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751018 0.455271 -0.047229 0.637480 0.374472 -0.046832 2 C 0.455271 4.750897 0.637538 -0.047228 -0.046816 0.374465 3 C -0.047229 0.637538 4.935377 -0.030967 0.006221 -0.048442 4 C 0.637480 -0.047228 -0.030967 4.935411 -0.048440 0.006222 5 H 0.374472 -0.046816 0.006221 -0.048440 0.635251 -0.006902 6 H -0.046832 0.374465 -0.048442 0.006222 -0.006902 0.635300 7 H 0.005234 -0.023004 0.375086 0.000381 -0.000164 -0.006470 8 H -0.023011 0.005234 0.000382 0.375092 -0.006468 -0.000165 9 H -0.029675 -0.021057 0.005047 0.389470 0.006482 -0.000080 10 H -0.021061 -0.029676 0.389457 0.005052 -0.000081 0.006484 7 8 9 10 1 C 0.005234 -0.023011 -0.029675 -0.021061 2 C -0.023004 0.005234 -0.021057 -0.029676 3 C 0.375086 0.000382 0.005047 0.389457 4 C 0.000381 0.375092 0.389470 0.005052 5 H -0.000164 -0.006468 0.006482 -0.000081 6 H -0.006470 -0.000165 -0.000080 0.006484 7 H 0.597477 -0.000011 0.000033 -0.044941 8 H -0.000011 0.597479 -0.044944 0.000032 9 H 0.000033 -0.044944 0.601287 -0.001876 10 H -0.044941 0.000032 -0.001876 0.601309 Mulliken charges: 1 1 C -0.055667 2 C -0.055626 3 C -0.222470 4 C -0.222474 5 H 0.086444 6 H 0.086420 7 H 0.096380 8 H 0.096380 9 H 0.095313 10 H 0.095299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030777 2 C 0.030794 3 C -0.030790 4 C -0.030781 Electronic spatial extent (au): = 286.2195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0741 Z= 0.0002 Tot= 0.0741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3126 YY= -22.2601 ZZ= -27.7486 XY= 0.0004 XZ= -0.0012 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1278 YY= 2.1804 ZZ= -3.3082 XY= 0.0004 XZ= -0.0012 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6563 ZZZ= 0.0000 XYY= 0.0010 XXY= 0.1497 XXZ= 0.0034 XZZ= 0.0000 YZZ= -0.0692 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.3676 YYYY= -103.9763 ZZZZ= -28.7544 XXXY= 0.0024 XXXZ= -0.0060 YYYX= 0.0006 YYYZ= 0.0047 ZZZX= -0.0014 ZZZY= 0.0011 XXYY= -58.3899 XXZZ= -52.0385 YYZZ= -24.2902 XXYZ= 0.0016 YYXZ= -0.0020 ZZXY= 0.0000 N-N= 1.067032766747D+02 E-N=-5.739753325627D+02 KE= 1.546291215376D+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 -0.074274014 0.039188765 -0.000060535 2 6 0.074246210 0.039014574 0.000114073 3 6 0.053532003 -0.141145210 0.000061239 4 6 -0.053481525 -0.141224334 0.000070944 5 1 0.003222154 0.007783697 0.000001744 6 1 -0.003212114 0.007813248 -0.000042310 7 1 -0.010548448 0.001909324 -0.000011985 8 1 0.010498695 0.001911370 0.000006527 9 1 0.044492411 0.092369160 -0.000062552 10 1 -0.044475372 0.092379408 -0.000077144 ------------------------------------------------------------------- Cartesian Forces: Max 0.141224334 RMS 0.051985276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102241003 RMS 0.032933602 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 --- 0.02153 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.02159 0.02159 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.46432 Eigenvalues --- 0.46488 0.46508 0.52628 0.52628 RFO step: Lambda=-7.27474925D-02 EMin= 2.15277965D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.16832300 RMS(Int)= 0.00755119 Iteration 2 RMS(Cart)= 0.00988590 RMS(Int)= 0.00005250 Iteration 3 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06954 0.00000 0.09604 0.09604 2.73251 R2 2.63584 -0.04141 0.00000 -0.05713 -0.05713 2.57872 R3 2.07796 -0.00835 0.00000 -0.01511 -0.01511 2.06285 R4 2.63562 -0.04132 0.00000 -0.05698 -0.05698 2.57864 R5 2.07805 -0.00837 0.00000 -0.01515 -0.01515 2.06290 R6 2.07809 -0.01055 0.00000 -0.01909 -0.01909 2.05901 R7 1.84003 0.10224 0.00000 0.12659 0.12659 1.96662 R8 2.07795 -0.01050 0.00000 -0.01899 -0.01899 2.05896 R9 1.84003 0.10224 0.00000 0.12659 0.12659 1.96662 A1 2.09437 0.04492 0.00000 0.11382 0.11382 2.20819 A2 2.09435 -0.02132 0.00000 -0.05326 -0.05326 2.04108 A3 2.09447 -0.02361 0.00000 -0.06055 -0.06055 2.03392 A4 2.09455 0.04489 0.00000 0.11373 0.11373 2.20827 A5 2.09406 -0.02128 0.00000 -0.05315 -0.05315 2.04091 A6 2.09458 -0.02361 0.00000 -0.06058 -0.06058 2.03400 A7 2.09462 -0.00206 0.00000 -0.00655 -0.00655 2.08806 A8 2.09429 0.00808 0.00000 0.02576 0.02576 2.12005 A9 2.09427 -0.00603 0.00000 -0.01920 -0.01920 2.07507 A10 2.09453 -0.00205 0.00000 -0.00652 -0.00652 2.08802 A11 2.09440 0.00807 0.00000 0.02570 0.02570 2.12010 A12 2.09426 -0.00602 0.00000 -0.01919 -0.01919 2.07507 D1 0.00056 -0.00002 0.00000 -0.00013 -0.00013 0.00043 D2 3.14078 0.00002 0.00000 0.00019 0.00019 3.14097 D3 -3.14112 -0.00002 0.00000 -0.00013 -0.00013 -3.14125 D4 -0.00091 0.00003 0.00000 0.00019 0.00019 -0.00072 D5 3.14140 0.00001 0.00000 0.00005 0.00005 3.14145 D6 0.00026 -0.00001 0.00000 -0.00008 -0.00008 0.00018 D7 -0.00010 0.00001 0.00000 0.00005 0.00005 -0.00005 D8 -3.14124 -0.00001 0.00000 -0.00008 -0.00008 -3.14132 D9 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D10 -0.00099 0.00003 0.00000 0.00021 0.00021 -0.00078 D11 0.00072 -0.00002 0.00000 -0.00013 -0.00013 0.00058 D12 -3.14120 -0.00002 0.00000 -0.00011 -0.00011 -3.14132 Item Value Threshold Converged? Maximum Force 0.102241 0.000450 NO RMS Force 0.032934 0.000300 NO Maximum Displacement 0.447802 0.001800 NO RMS Displacement 0.172343 0.001200 NO Predicted change in Energy=-3.722036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421637 0.513012 -0.000024 2 6 0 -1.975656 0.512957 0.000117 3 6 0 -1.163470 1.609484 0.000044 4 6 0 -4.233668 1.609705 -0.000728 5 1 0 -3.916330 -0.460077 0.000392 6 1 0 -1.481193 -0.460275 0.001330 7 1 0 -0.081758 1.478780 0.000615 8 1 0 -5.315370 1.479129 -0.000891 9 1 0 -3.843657 2.574548 -0.001397 10 1 0 -1.553371 2.574373 -0.000819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445981 0.000000 3 C 2.510292 1.364557 0.000000 4 C 1.364599 2.510274 3.070198 0.000000 5 H 1.091615 2.170947 3.444027 2.093968 0.000000 6 H 2.170855 1.091639 2.094004 3.443971 2.435137 7 H 3.476708 2.125950 1.089581 4.153974 4.296872 8 H 2.125937 3.476662 4.153945 1.089554 2.391199 9 H 2.104289 2.782011 2.848640 1.040688 3.035495 10 H 2.782018 2.104224 1.040689 2.848610 3.845967 6 7 8 9 10 6 H 0.000000 7 H 2.391308 0.000000 8 H 4.296767 5.233612 0.000000 9 H 3.845958 3.918239 1.834634 0.000000 10 H 3.035507 1.834658 3.918188 2.290286 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 0.722992 0.575614 0.000007 2 6 0 -0.722989 0.575578 -0.000213 3 6 0 -1.535106 -0.521000 0.000069 4 6 0 1.535092 -0.521027 0.000065 5 1 0 1.217624 1.548734 0.000052 6 1 0 -1.217513 1.548780 0.000381 7 1 0 -2.616827 -0.390364 0.000303 8 1 0 2.616786 -0.390384 0.000106 9 1 0 1.145142 -1.485895 -0.000210 10 1 0 -1.145145 -1.485864 -0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0129727 5.7081920 4.4888045 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6082376648 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.78D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.990767759 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0100 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 -0.028971260 0.017354666 -0.000040393 2 6 0.028951846 0.017270806 0.000084102 3 6 0.000733546 -0.054070744 -0.000001773 4 6 -0.000711570 -0.054102425 0.000016054 5 1 0.003029635 0.000646300 0.000005594 6 1 -0.003021206 0.000665079 -0.000028784 7 1 -0.003406251 0.002746233 -0.000003241 8 1 0.003387838 0.002746194 0.000004592 9 1 0.010296854 0.033370428 -0.000013912 10 1 -0.010289433 0.033373463 -0.000022238 ------------------------------------------------------------------- Cartesian Forces: Max 0.054102425 RMS 0.018819655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034797673 RMS 0.010579794 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.23D-02 DEPred=-3.72D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.02159 0.02159 0.15883 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.22000 0.27385 Eigenvalues --- 0.33702 0.33722 0.33723 0.33863 0.42328 Eigenvalues --- 0.46498 0.48144 0.52628 0.53440 RFO step: Lambda=-3.79933719D-03 EMin= 2.15277967D-02 Quartic linear search produced a step of 0.53675. Iteration 1 RMS(Cart)= 0.04038458 RMS(Int)= 0.00119470 Iteration 2 RMS(Cart)= 0.00113263 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73251 0.01297 0.05155 -0.01178 0.03977 2.77228 R2 2.57872 -0.02217 -0.03066 -0.04037 -0.07104 2.50768 R3 2.06285 -0.00195 -0.00811 -0.00063 -0.00874 2.05411 R4 2.57864 -0.02214 -0.03059 -0.04031 -0.07090 2.50774 R5 2.06290 -0.00196 -0.00813 -0.00067 -0.00880 2.05410 R6 2.05901 -0.00371 -0.01024 -0.00643 -0.01668 2.04233 R7 1.96662 0.03480 0.06795 0.02819 0.09613 2.06275 R8 2.05896 -0.00369 -0.01019 -0.00640 -0.01659 2.04237 R9 1.96662 0.03480 0.06795 0.02819 0.09613 2.06275 A1 2.20819 0.00283 0.06109 -0.03614 0.02496 2.23314 A2 2.04108 -0.00390 -0.02859 -0.00681 -0.03540 2.00568 A3 2.03392 0.00107 -0.03250 0.04295 0.01045 2.04436 A4 2.20827 0.00281 0.06104 -0.03620 0.02484 2.23312 A5 2.04091 -0.00387 -0.02853 -0.00666 -0.03519 2.00572 A6 2.03400 0.00106 -0.03252 0.04286 0.01035 2.04435 A7 2.08806 0.00124 -0.00352 0.01446 0.01094 2.09901 A8 2.12005 0.00229 0.01383 0.01037 0.02419 2.14424 A9 2.07507 -0.00353 -0.01031 -0.02483 -0.03514 2.03993 A10 2.08802 0.00124 -0.00350 0.01450 0.01101 2.09902 A11 2.12010 0.00229 0.01380 0.01033 0.02412 2.14422 A12 2.07507 -0.00353 -0.01030 -0.02483 -0.03513 2.03994 D1 0.00043 -0.00001 -0.00007 -0.00092 -0.00098 -0.00055 D2 3.14097 0.00001 0.00010 0.00090 0.00099 -3.14123 D3 -3.14125 -0.00001 -0.00007 -0.00075 -0.00081 3.14112 D4 -0.00072 0.00002 0.00010 0.00106 0.00115 0.00043 D5 3.14145 0.00001 0.00003 0.00043 0.00046 -3.14128 D6 0.00018 -0.00001 -0.00004 -0.00046 -0.00051 -0.00033 D7 -0.00005 0.00000 0.00003 0.00026 0.00029 0.00024 D8 -3.14132 -0.00001 -0.00004 -0.00063 -0.00067 3.14119 D9 3.14112 0.00001 0.00010 0.00091 0.00102 -3.14104 D10 -0.00078 0.00002 0.00011 0.00122 0.00135 0.00057 D11 0.00058 -0.00001 -0.00007 -0.00087 -0.00096 -0.00037 D12 -3.14132 -0.00001 -0.00006 -0.00056 -0.00063 3.14124 Item Value Threshold Converged? Maximum Force 0.034798 0.000450 NO RMS Force 0.010580 0.000300 NO Maximum Displacement 0.086092 0.001800 NO RMS Displacement 0.040699 0.001200 NO Predicted change in Energy=-3.692771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432175 0.535251 0.000013 2 6 0 -1.965148 0.535127 0.000767 3 6 0 -1.148999 1.581519 0.000031 4 6 0 -4.248154 1.581733 -0.000986 5 1 0 -3.890213 -0.450520 0.000398 6 1 0 -1.507238 -0.450697 0.001193 7 1 0 -0.077960 1.436926 0.000225 8 1 0 -5.319236 1.437305 -0.001160 9 1 0 -3.889171 2.612574 -0.001072 10 1 0 -1.507813 2.612420 -0.000768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467027 0.000000 3 C 2.511487 1.327041 0.000000 4 C 1.327007 2.511475 3.099155 0.000000 5 H 1.086988 2.162724 3.412248 2.063535 0.000000 6 H 2.162748 1.086982 2.063550 3.412242 2.382976 7 H 3.473295 2.091583 1.080755 4.172708 4.253907 8 H 2.091579 3.473303 4.172730 1.080776 2.367697 9 H 2.126997 2.831546 2.927732 1.091559 3.063094 10 H 2.831572 2.127042 1.091561 2.927761 3.880391 6 7 8 9 10 6 H 0.000000 7 H 2.367690 0.000000 8 H 4.253926 5.241276 0.000000 9 H 3.880366 3.988418 1.851039 0.000000 10 H 3.063117 1.851018 3.988464 2.381358 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 0.733520 0.551459 -0.000049 2 6 0 -0.733507 0.551482 0.000230 3 6 0 -1.549583 -0.494967 -0.000061 4 6 0 1.549572 -0.494966 -0.000074 5 1 0 1.191490 1.537262 -0.000184 6 1 0 -1.191485 1.537274 -0.000161 7 1 0 -2.620632 -0.350448 -0.000312 8 1 0 2.620644 -0.350464 0.000001 9 1 0 1.190660 -1.525832 0.000423 10 1 0 -1.190698 -1.525843 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0939918 5.6088611 4.4732625 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.9037711219 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.62D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.994966171 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0097 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 0.005821809 -0.010307742 0.000030351 2 6 -0.005800342 -0.010262147 -0.000061745 3 6 0.004308784 0.014000415 0.000005583 4 6 -0.004340601 0.014030552 0.000028553 5 1 0.000249406 -0.002001280 -0.000003674 6 1 -0.000250851 -0.002004919 0.000024085 7 1 0.003262930 0.001295271 0.000005508 8 1 -0.003248429 0.001298052 -0.000015939 9 1 -0.001346987 -0.003022880 -0.000014178 10 1 0.001344280 -0.003025322 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.014030552 RMS 0.005046461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015199109 RMS 0.004073174 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.20D-03 DEPred=-3.69D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 8.4853D-01 5.9001D-01 Trust test= 1.14D+00 RLast= 1.97D-01 DXMaxT set to 5.90D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.02159 0.02159 0.14792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16094 0.22000 0.26369 Eigenvalues --- 0.33721 0.33723 0.33737 0.34002 0.40261 Eigenvalues --- 0.46498 0.48211 0.52628 0.54484 RFO step: Lambda=-5.50423646D-04 EMin= 2.15277960D-02 Quartic linear search produced a step of -0.20178. Iteration 1 RMS(Cart)= 0.01670290 RMS(Int)= 0.00011676 Iteration 2 RMS(Cart)= 0.00018175 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77228 0.00286 -0.00803 0.01257 0.00454 2.77682 R2 2.50768 0.01520 0.01433 0.01376 0.02809 2.53577 R3 2.05411 0.00171 0.00176 0.00251 0.00427 2.05838 R4 2.50774 0.01516 0.01431 0.01370 0.02801 2.53575 R5 2.05410 0.00171 0.00178 0.00250 0.00428 2.05838 R6 2.04233 0.00306 0.00337 0.00438 0.00774 2.05008 R7 2.06275 -0.00330 -0.01940 0.01246 -0.00694 2.05581 R8 2.04237 0.00305 0.00335 0.00436 0.00771 2.05008 R9 2.06275 -0.00330 -0.01940 0.01246 -0.00694 2.05581 A1 2.23314 -0.00210 -0.00504 -0.00359 -0.00862 2.22452 A2 2.00568 -0.00005 0.00714 -0.00732 -0.00018 2.00551 A3 2.04436 0.00215 -0.00211 0.01091 0.00880 2.05316 A4 2.23312 -0.00209 -0.00501 -0.00359 -0.00860 2.22451 A5 2.00572 -0.00005 0.00710 -0.00731 -0.00021 2.00552 A6 2.04435 0.00215 -0.00209 0.01090 0.00881 2.05315 A7 2.09901 0.00215 -0.00221 0.01250 0.01029 2.10930 A8 2.14424 -0.00079 -0.00488 -0.00034 -0.00522 2.13902 A9 2.03993 -0.00136 0.00709 -0.01216 -0.00507 2.03486 A10 2.09902 0.00215 -0.00222 0.01250 0.01028 2.10930 A11 2.14422 -0.00079 -0.00487 -0.00033 -0.00520 2.13902 A12 2.03994 -0.00136 0.00709 -0.01217 -0.00508 2.03486 D1 -0.00055 0.00001 0.00020 0.00039 0.00058 0.00003 D2 -3.14123 -0.00001 -0.00020 -0.00034 -0.00054 3.14142 D3 3.14112 0.00001 0.00016 0.00027 0.00043 3.14155 D4 0.00043 -0.00001 -0.00023 -0.00046 -0.00069 -0.00025 D5 -3.14128 -0.00001 -0.00009 -0.00050 -0.00059 3.14132 D6 -0.00033 0.00001 0.00010 0.00036 0.00046 0.00014 D7 0.00024 -0.00001 -0.00006 -0.00038 -0.00044 -0.00020 D8 3.14119 0.00001 0.00014 0.00048 0.00062 -3.14138 D9 -3.14104 -0.00002 -0.00021 -0.00057 -0.00078 3.14137 D10 0.00057 -0.00001 -0.00027 -0.00037 -0.00065 -0.00008 D11 -0.00037 0.00001 0.00019 0.00017 0.00036 -0.00001 D12 3.14124 0.00001 0.00013 0.00036 0.00049 -3.14146 Item Value Threshold Converged? Maximum Force 0.015199 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.048153 0.001800 NO RMS Displacement 0.016766 0.001200 NO Predicted change in Energy=-5.507059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433368 0.522150 0.000065 2 6 0 -1.963939 0.522041 0.000371 3 6 0 -1.147816 1.587189 -0.000029 4 6 0 -4.249346 1.587423 -0.000711 5 1 0 -3.892175 -0.465756 0.000457 6 1 0 -1.505268 -0.465926 0.001204 7 1 0 -0.070165 1.462395 0.000473 8 1 0 -5.327016 1.462786 -0.001121 9 1 0 -3.877416 2.609758 -0.001341 10 1 0 -1.519599 2.609577 -0.000728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469430 0.000000 3 C 2.521519 1.341863 0.000000 4 C 1.341874 2.521532 3.101530 0.000000 5 H 1.089248 2.166527 3.427256 2.084014 0.000000 6 H 2.166533 1.089247 2.083999 3.427274 2.386907 7 H 3.492163 2.114390 1.084853 4.181051 4.280833 8 H 2.114402 3.492175 4.181051 1.084853 2.403756 9 H 2.134311 2.831953 2.914852 1.087889 3.075549 10 H 2.831937 2.134302 1.087889 2.914844 3.884172 6 7 8 9 10 6 H 0.000000 7 H 2.403736 0.000000 8 H 4.280851 5.256851 0.000000 9 H 3.884188 3.976381 1.848481 0.000000 10 H 3.075537 1.848483 3.976374 2.357816 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 0.734710 0.562095 0.000014 2 6 0 -0.734720 0.562090 -0.000042 3 6 0 -1.550760 -0.503120 -0.000021 4 6 0 1.550770 -0.503114 0.000061 5 1 0 1.193440 1.550037 -0.000058 6 1 0 -1.193467 1.550022 0.000100 7 1 0 -2.628421 -0.378410 0.000142 8 1 0 2.628430 -0.378395 -0.000156 9 1 0 1.178919 -1.525478 -0.000063 10 1 0 -1.178898 -1.525481 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5323565 5.5985284 4.4432575 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3882671086 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.74D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9344024. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.995467415 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0104 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 -0.002303788 0.001913143 -0.000010564 2 6 0.002296631 0.001906648 0.000018361 3 6 -0.002153558 -0.001309605 0.000005181 4 6 0.002161493 -0.001319284 -0.000021592 5 1 0.000188018 0.000050997 0.000002915 6 1 -0.000189066 0.000049566 -0.000005590 7 1 0.000105393 0.000332085 -0.000005511 8 1 -0.000105300 0.000331335 0.000009895 9 1 -0.000345088 -0.000977473 0.000008822 10 1 0.000345264 -0.000977413 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303788 RMS 0.001050579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600789 RMS 0.000735667 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.01D-04 DEPred=-5.51D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 9.9227D-01 1.4913D-01 Trust test= 9.10D-01 RLast= 4.97D-02 DXMaxT set to 5.90D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.02159 0.02159 0.14432 0.15779 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.22000 0.26914 Eigenvalues --- 0.33662 0.33722 0.33723 0.33821 0.40686 Eigenvalues --- 0.46498 0.48484 0.52628 0.66115 RFO step: Lambda=-2.49201701D-05 EMin= 2.15277948D-02 Quartic linear search produced a step of -0.08153. Iteration 1 RMS(Cart)= 0.00404365 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77682 0.00040 -0.00037 0.00178 0.00141 2.77823 R2 2.53577 -0.00260 -0.00229 -0.00159 -0.00388 2.53189 R3 2.05838 -0.00013 -0.00035 0.00010 -0.00025 2.05813 R4 2.53575 -0.00259 -0.00228 -0.00157 -0.00386 2.53189 R5 2.05838 -0.00012 -0.00035 0.00010 -0.00024 2.05813 R6 2.05008 0.00007 -0.00063 0.00106 0.00042 2.05050 R7 2.05581 -0.00104 0.00057 -0.00244 -0.00187 2.05394 R8 2.05008 0.00007 -0.00063 0.00105 0.00042 2.05050 R9 2.05581 -0.00104 0.00057 -0.00244 -0.00187 2.05394 A1 2.22452 -0.00065 0.00070 -0.00258 -0.00188 2.22264 A2 2.00551 0.00017 0.00001 0.00012 0.00014 2.00564 A3 2.05316 0.00048 -0.00072 0.00246 0.00174 2.05490 A4 2.22451 -0.00065 0.00070 -0.00257 -0.00187 2.22264 A5 2.00552 0.00017 0.00002 0.00011 0.00012 2.00564 A6 2.05315 0.00048 -0.00072 0.00247 0.00175 2.05490 A7 2.10930 0.00047 -0.00084 0.00370 0.00286 2.11216 A8 2.13902 -0.00025 0.00043 -0.00181 -0.00139 2.13764 A9 2.03486 -0.00023 0.00041 -0.00189 -0.00147 2.03339 A10 2.10930 0.00047 -0.00084 0.00369 0.00285 2.11216 A11 2.13902 -0.00025 0.00042 -0.00181 -0.00138 2.13764 A12 2.03486 -0.00023 0.00041 -0.00188 -0.00147 2.03339 D1 0.00003 0.00000 -0.00005 -0.00017 -0.00021 -0.00018 D2 3.14142 0.00000 0.00004 0.00004 0.00009 3.14150 D3 3.14155 0.00000 -0.00004 -0.00003 -0.00007 3.14148 D4 -0.00025 0.00000 0.00006 0.00018 0.00023 -0.00002 D5 3.14132 0.00001 0.00005 0.00041 0.00046 -3.14141 D6 0.00014 -0.00001 -0.00004 -0.00021 -0.00024 -0.00011 D7 -0.00020 0.00001 0.00004 0.00028 0.00031 0.00012 D8 -3.14138 -0.00001 -0.00005 -0.00034 -0.00039 3.14141 D9 3.14137 0.00001 0.00006 0.00029 0.00036 -3.14146 D10 -0.00008 0.00000 0.00005 0.00001 0.00007 -0.00002 D11 -0.00001 0.00000 -0.00003 0.00008 0.00005 0.00004 D12 -3.14146 -0.00001 -0.00004 -0.00020 -0.00024 3.14148 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.011081 0.001800 NO RMS Displacement 0.004043 0.001200 NO Predicted change in Energy=-1.643255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433745 0.521587 -0.000030 2 6 0 -1.963569 0.521480 0.000502 3 6 0 -1.150683 1.586532 0.000043 4 6 0 -4.246473 1.586757 -0.000884 5 1 0 -3.892630 -0.466137 0.000392 6 1 0 -1.504830 -0.466312 0.001276 7 1 0 -0.072229 1.466817 0.000396 8 1 0 -5.324944 1.467198 -0.001038 9 1 0 -3.871552 2.606943 -0.001187 10 1 0 -1.525455 2.606773 -0.000827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470176 0.000000 3 C 2.519222 1.339821 0.000000 4 C 1.339819 2.519220 3.095791 0.000000 5 H 1.089117 2.167179 3.425161 2.083166 0.000000 6 H 2.167178 1.089117 2.083169 3.425158 2.387800 7 H 3.491883 2.114433 1.085078 4.175967 4.281562 8 H 2.114430 3.491880 4.175967 1.085077 2.406098 9 H 2.130817 2.826580 2.905919 1.086897 3.073153 10 H 2.826583 2.130820 1.086897 2.905921 3.878956 6 7 8 9 10 6 H 0.000000 7 H 2.406103 0.000000 8 H 4.281558 5.252715 0.000000 9 H 3.878953 3.966704 1.846989 0.000000 10 H 3.073155 1.846989 3.966705 2.346097 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 0.735089 0.562246 -0.000046 2 6 0 -0.735087 0.562248 0.000050 3 6 0 -1.547896 -0.502863 -0.000005 4 6 0 1.547894 -0.502864 -0.000014 5 1 0 1.193903 1.550004 -0.000086 6 1 0 -1.193897 1.550007 0.000090 7 1 0 -2.626359 -0.383225 -0.000045 8 1 0 2.626356 -0.383228 0.000080 9 1 0 1.173046 -1.523078 0.000189 10 1 0 -1.173051 -1.523077 -0.000146 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5411533 5.6139375 4.4533340 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4767628031 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.71D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9344024. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.995488042 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0103 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 -0.000856471 0.000236583 0.000004632 2 6 0.000857832 0.000237960 -0.000007605 3 6 -0.000478378 -0.000094271 -0.000007171 4 6 0.000477531 -0.000092400 0.000016263 5 1 0.000136015 -0.000028172 -0.000002405 6 1 -0.000135740 -0.000027941 0.000002312 7 1 -0.000055716 0.000159407 0.000004216 8 1 0.000055106 0.000159528 -0.000007189 9 1 -0.000164765 -0.000275305 -0.000005601 10 1 0.000164585 -0.000275388 0.000002546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857832 RMS 0.000280369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391319 RMS 0.000183669 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.06D-05 DEPred=-1.64D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-03 DXNew= 9.9227D-01 2.6487D-02 Trust test= 1.26D+00 RLast= 8.83D-03 DXMaxT set to 5.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02158 Eigenvalues --- 0.02159 0.02160 0.12610 0.15820 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.22000 0.24309 Eigenvalues --- 0.33722 0.33723 0.33810 0.33968 0.40967 Eigenvalues --- 0.46498 0.46693 0.52628 0.63349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.25080841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33760 -0.33760 Iteration 1 RMS(Cart)= 0.00251687 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77823 0.00035 0.00048 0.00102 0.00150 2.77973 R2 2.53189 -0.00039 -0.00131 0.00038 -0.00093 2.53096 R3 2.05813 -0.00003 -0.00008 -0.00004 -0.00013 2.05801 R4 2.53189 -0.00039 -0.00130 0.00037 -0.00094 2.53096 R5 2.05813 -0.00003 -0.00008 -0.00004 -0.00013 2.05801 R6 2.05050 -0.00007 0.00014 -0.00034 -0.00019 2.05031 R7 2.05394 -0.00032 -0.00063 -0.00019 -0.00083 2.05311 R8 2.05050 -0.00007 0.00014 -0.00033 -0.00019 2.05031 R9 2.05394 -0.00032 -0.00063 -0.00019 -0.00083 2.05311 A1 2.22264 -0.00031 -0.00063 -0.00091 -0.00154 2.22110 A2 2.00564 0.00002 0.00005 -0.00046 -0.00041 2.00523 A3 2.05490 0.00030 0.00059 0.00136 0.00195 2.05685 A4 2.22264 -0.00031 -0.00063 -0.00091 -0.00154 2.22110 A5 2.00564 0.00002 0.00004 -0.00045 -0.00041 2.00523 A6 2.05490 0.00030 0.00059 0.00136 0.00195 2.05685 A7 2.11216 0.00017 0.00097 0.00068 0.00165 2.11381 A8 2.13764 -0.00002 -0.00047 0.00023 -0.00024 2.13740 A9 2.03339 -0.00014 -0.00050 -0.00091 -0.00141 2.03198 A10 2.11216 0.00017 0.00096 0.00068 0.00165 2.11381 A11 2.13764 -0.00002 -0.00047 0.00023 -0.00024 2.13740 A12 2.03339 -0.00015 -0.00050 -0.00091 -0.00141 2.03198 D1 -0.00018 0.00000 -0.00007 0.00019 0.00012 -0.00006 D2 3.14150 0.00000 0.00003 -0.00005 -0.00002 3.14148 D3 3.14148 0.00000 -0.00002 -0.00001 -0.00003 3.14145 D4 -0.00002 0.00000 0.00008 -0.00025 -0.00017 -0.00019 D5 -3.14141 -0.00001 0.00016 -0.00060 -0.00045 3.14133 D6 -0.00011 0.00000 -0.00008 0.00030 0.00021 0.00011 D7 0.00012 0.00000 0.00011 -0.00040 -0.00030 -0.00018 D8 3.14141 0.00001 -0.00013 0.00050 0.00037 -3.14140 D9 -3.14146 -0.00001 0.00012 -0.00042 -0.00030 3.14143 D10 -0.00002 0.00000 0.00002 0.00003 0.00005 0.00004 D11 0.00004 0.00000 0.00002 -0.00017 -0.00016 -0.00012 D12 3.14148 0.00000 -0.00008 0.00027 0.00019 -3.14151 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.006328 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-2.453653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434141 0.520622 0.000076 2 6 0 -1.963171 0.520515 0.000429 3 6 0 -1.152230 1.586427 -0.000043 4 6 0 -4.244927 1.586653 -0.000718 5 1 0 -3.892593 -0.467231 0.000442 6 1 0 -1.504862 -0.467404 0.001203 7 1 0 -0.073500 1.470163 0.000444 8 1 0 -5.323674 1.470546 -0.001154 9 1 0 -3.868341 2.605760 -0.001298 10 1 0 -1.528668 2.605588 -0.000738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470970 0.000000 3 C 2.518543 1.339326 0.000000 4 C 1.339327 2.518544 3.092697 0.000000 5 H 1.089051 2.167559 3.424485 2.083886 0.000000 6 H 2.167559 1.089051 2.083884 3.424487 2.387731 7 H 3.492210 2.114873 1.084977 4.173053 4.282402 8 H 2.114874 3.492212 4.173053 1.084977 2.408936 9 H 2.129866 2.824521 2.901086 1.086460 3.073086 10 H 2.824519 2.129865 1.086460 2.901085 3.876901 6 7 8 9 10 6 H 0.000000 7 H 2.408934 0.000000 8 H 4.282404 5.250174 0.000000 9 H 3.876903 3.961110 1.845726 0.000000 10 H 3.073085 1.845726 3.961110 2.339673 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 0.735484 0.562856 0.000010 2 6 0 -0.735485 0.562855 -0.000003 3 6 0 -1.546348 -0.503116 -0.000039 4 6 0 1.546349 -0.503116 0.000056 5 1 0 1.193864 1.550742 -0.000102 6 1 0 -1.193867 1.550741 0.000066 7 1 0 -2.625086 -0.386932 0.000110 8 1 0 2.625087 -0.386930 -0.000182 9 1 0 1.169838 -1.522250 -0.000008 10 1 0 -1.169835 -1.522250 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157616 5.6220331 4.4573380 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5004181668 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9344024. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.995490627 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0103 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 -0.000108873 -0.000063290 -0.000006334 2 6 0.000107891 -0.000064610 0.000006403 3 6 -0.000018713 0.000072105 0.000010773 4 6 0.000019597 0.000070756 -0.000019996 5 1 0.000017214 -0.000002389 0.000002909 6 1 -0.000017320 -0.000002398 -0.000001100 7 1 0.000013613 -0.000002295 -0.000005836 8 1 -0.000013467 -0.000002345 0.000009164 9 1 -0.000010840 -0.000002788 0.000007455 10 1 0.000010898 -0.000002746 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108873 RMS 0.000038576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096371 RMS 0.000025739 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.59D-06 DEPred=-2.45D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-03 DXNew= 9.9227D-01 1.5974D-02 Trust test= 1.05D+00 RLast= 5.32D-03 DXMaxT set to 5.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02158 Eigenvalues --- 0.02159 0.02169 0.12194 0.15942 0.16000 Eigenvalues --- 0.16000 0.16000 0.16253 0.22000 0.22840 Eigenvalues --- 0.33722 0.33723 0.33821 0.34388 0.41515 Eigenvalues --- 0.46499 0.46792 0.52628 0.62671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.90599916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13800 -0.18353 0.04553 Iteration 1 RMS(Cart)= 0.00024529 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77973 0.00010 0.00014 0.00016 0.00030 2.78003 R2 2.53096 0.00006 0.00005 0.00001 0.00006 2.53102 R3 2.05801 -0.00001 -0.00001 -0.00002 -0.00003 2.05798 R4 2.53096 0.00006 0.00005 0.00002 0.00007 2.53103 R5 2.05801 -0.00001 -0.00001 -0.00002 -0.00003 2.05798 R6 2.05031 0.00001 -0.00005 0.00009 0.00005 2.05036 R7 2.05311 -0.00001 -0.00003 0.00000 -0.00003 2.05308 R8 2.05031 0.00001 -0.00005 0.00009 0.00005 2.05036 R9 2.05311 -0.00001 -0.00003 0.00000 -0.00003 2.05308 A1 2.22110 -0.00004 -0.00013 -0.00007 -0.00020 2.22090 A2 2.00523 0.00000 -0.00006 0.00002 -0.00004 2.00519 A3 2.05685 0.00003 0.00019 0.00005 0.00024 2.05710 A4 2.22110 -0.00004 -0.00013 -0.00007 -0.00020 2.22090 A5 2.00523 0.00000 -0.00006 0.00002 -0.00004 2.00519 A6 2.05685 0.00003 0.00019 0.00006 0.00025 2.05710 A7 2.11381 -0.00001 0.00010 -0.00009 0.00001 2.11381 A8 2.13740 0.00001 0.00003 0.00004 0.00007 2.13747 A9 2.03198 -0.00001 -0.00013 0.00005 -0.00008 2.03190 A10 2.11381 -0.00001 0.00010 -0.00009 0.00001 2.11381 A11 2.13740 0.00001 0.00003 0.00004 0.00007 2.13747 A12 2.03198 -0.00001 -0.00013 0.00005 -0.00008 2.03190 D1 -0.00006 0.00000 0.00003 -0.00018 -0.00015 -0.00022 D2 3.14148 0.00000 -0.00001 -0.00003 -0.00004 3.14144 D3 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D4 -0.00019 0.00000 -0.00003 0.00018 0.00015 -0.00004 D5 3.14133 0.00001 -0.00008 0.00060 0.00052 -3.14133 D6 0.00011 0.00000 0.00004 -0.00029 -0.00025 -0.00014 D7 -0.00018 0.00001 -0.00006 0.00039 0.00033 0.00015 D8 -3.14140 -0.00001 0.00007 -0.00050 -0.00044 3.14135 D9 3.14143 0.00001 -0.00006 0.00039 0.00033 -3.14143 D10 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D11 -0.00012 0.00000 -0.00002 0.00024 0.00021 0.00009 D12 -3.14151 0.00000 0.00004 -0.00025 -0.00022 3.14146 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-4.207654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.471 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3393 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,7) 1.085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,8) 1.085 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.2595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.8914 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8491 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2595 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.8914 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8491 -DE/DX = 0.0 ! ! A7 A(2,3,7) 121.1122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.464 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.4238 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.1122 -DE/DX = 0.0 ! ! A11 A(1,4,9) 122.4641 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4237 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.9937 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9918 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0109 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -180.015 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0061 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0103 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0108 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -180.0096 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 0.0021 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0068 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) 180.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434141 0.520622 0.000076 2 6 0 -1.963171 0.520515 0.000429 3 6 0 -1.152230 1.586427 -0.000043 4 6 0 -4.244927 1.586653 -0.000718 5 1 0 -3.892593 -0.467231 0.000442 6 1 0 -1.504862 -0.467404 0.001203 7 1 0 -0.073500 1.470163 0.000444 8 1 0 -5.323674 1.470546 -0.001154 9 1 0 -3.868341 2.605760 -0.001298 10 1 0 -1.528668 2.605588 -0.000738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470970 0.000000 3 C 2.518543 1.339326 0.000000 4 C 1.339327 2.518544 3.092697 0.000000 5 H 1.089051 2.167559 3.424485 2.083886 0.000000 6 H 2.167559 1.089051 2.083884 3.424487 2.387731 7 H 3.492210 2.114873 1.084977 4.173053 4.282402 8 H 2.114874 3.492212 4.173053 1.084977 2.408936 9 H 2.129866 2.824521 2.901086 1.086460 3.073086 10 H 2.824519 2.129865 1.086460 2.901085 3.876901 6 7 8 9 10 6 H 0.000000 7 H 2.408934 0.000000 8 H 4.282404 5.250174 0.000000 9 H 3.876903 3.961110 1.845726 0.000000 10 H 3.073085 1.845726 3.961110 2.339673 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 0.735484 0.562856 0.000010 2 6 0 -0.735485 0.562855 -0.000003 3 6 0 -1.546348 -0.503116 -0.000039 4 6 0 1.546349 -0.503116 0.000056 5 1 0 1.193864 1.550742 -0.000102 6 1 0 -1.193867 1.550741 0.000066 7 1 0 -2.625086 -0.386932 0.000110 8 1 0 2.625087 -0.386930 -0.000182 9 1 0 1.169838 -1.522250 -0.000008 10 1 0 -1.169835 -1.522250 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157616 5.6220331 4.4573380 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19217 -10.19186 -10.18292 -10.18292 -0.79861 Alpha occ. eigenvalues -- -0.72495 -0.61780 -0.52575 -0.48698 -0.43611 Alpha occ. eigenvalues -- -0.41530 -0.35858 -0.34696 -0.31771 -0.22806 Alpha virt. eigenvalues -- -0.03117 0.09489 0.10098 0.11482 0.15354 Alpha virt. eigenvalues -- 0.19252 0.20148 0.21053 0.30434 0.33923 Alpha virt. eigenvalues -- 0.43191 0.46156 0.52716 0.52767 0.58408 Alpha virt. eigenvalues -- 0.59508 0.62572 0.64102 0.67746 0.68878 Alpha virt. eigenvalues -- 0.69268 0.81388 0.83932 0.85653 0.87269 Alpha virt. eigenvalues -- 0.91323 0.95126 0.96792 1.04142 1.07363 Alpha virt. eigenvalues -- 1.18024 1.22295 1.31241 1.35169 1.41952 Alpha virt. eigenvalues -- 1.46731 1.47863 1.50988 1.74913 1.83545 Alpha virt. eigenvalues -- 1.89721 1.91447 1.95421 1.95880 2.02228 Alpha virt. eigenvalues -- 2.07310 2.08113 2.11657 2.21001 2.28813 Alpha virt. eigenvalues -- 2.37984 2.38616 2.41330 2.44014 2.49429 Alpha virt. eigenvalues -- 2.51115 2.51392 2.60028 2.66447 2.69553 Alpha virt. eigenvalues -- 2.70624 2.80538 2.90190 2.93141 3.14341 Alpha virt. eigenvalues -- 3.23236 3.28544 3.37029 3.49389 3.55317 Alpha virt. eigenvalues -- 3.80245 4.11811 4.24260 4.36663 4.65141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724310 0.440636 -0.044362 0.650407 0.375004 -0.041729 2 C 0.440636 4.724309 0.650408 -0.044362 -0.041729 0.375004 3 C -0.044362 0.650408 4.943975 -0.019884 0.006449 -0.056183 4 C 0.650407 -0.044362 -0.019884 4.943976 -0.056183 0.006449 5 H 0.375004 -0.041729 0.006449 -0.056183 0.643558 -0.007693 6 H -0.041729 0.375004 -0.056183 0.006449 -0.007693 0.643558 7 H 0.004738 -0.019866 0.374035 0.000075 -0.000176 -0.009447 8 H -0.019866 0.004738 0.000075 0.374035 -0.009447 -0.000176 9 H -0.030652 -0.012995 0.004729 0.377535 0.006197 0.000029 10 H -0.012995 -0.030652 0.377535 0.004729 0.000029 0.006197 7 8 9 10 1 C 0.004738 -0.019866 -0.030652 -0.012995 2 C -0.019866 0.004738 -0.012995 -0.030652 3 C 0.374035 0.000075 0.004729 0.377535 4 C 0.000075 0.374035 0.377535 0.004729 5 H -0.000176 -0.009447 0.006197 0.000029 6 H -0.009447 -0.000176 0.000029 0.006197 7 H 0.594247 0.000001 -0.000105 -0.045124 8 H 0.000001 0.594247 -0.045124 -0.000105 9 H -0.000105 -0.045124 0.601043 0.002690 10 H -0.045124 -0.000105 0.002690 0.601043 Mulliken charges: 1 1 C -0.045491 2 C -0.045490 3 C -0.236777 4 C -0.236777 5 H 0.083991 6 H 0.083991 7 H 0.101623 8 H 0.101623 9 H 0.096654 10 H 0.096654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038500 2 C 0.038501 3 C -0.038500 4 C -0.038500 Electronic spatial extent (au): = 308.3993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0781 Z= -0.0001 Tot= 0.0781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7725 YY= -22.5152 ZZ= -27.8290 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5997 YY= 1.8570 ZZ= -3.4568 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2773 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.1114 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.1924 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.6541 YYYY= -95.5591 ZZZZ= -28.7462 XXXY= 0.0000 XXXZ= -0.0066 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -64.2172 XXZZ= -59.0326 YYZZ= -23.0672 XXYZ= 0.0002 YYXZ= -0.0009 ZZXY= 0.0000 N-N= 1.045004181668D+02 E-N=-5.694861967741D+02 KE= 1.544106223905D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C4H6|SJ1815|11-D ec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Butadiene opt+freq PM6||0,1|C,-3.434140753,0.5206218296,0. 0000757381|C,-1.9631711169,0.5205147024,0.0004289027|C,-1.1522299762,1 .5864266165,-0.0000432812|C,-4.244927264,1.5866530947,-0.0007178451|H, -3.8925934421,-0.4672306748,0.0004417501|H,-1.504862289,-0.4674044118, 0.001203289|H,-0.0735004397,1.4701629501,0.0004436493|H,-5.3236739336, 1.4705464229,-0.0011544662|H,-3.8683407588,2.6057595672,-0.0012981384| H,-1.5286680368,2.6055878332,-0.0007383682||Version=EM64W-G09RevD.01|S tate=1-A|HF=-155.9954906|RMSD=2.867e-009|RMSF=3.858e-005|Dipole=-0.000 0017,-0.0307374,-0.0000258|Quadrupole=1.1893556,1.3806601,-2.5700157,0 .0000132,0.0016415,-0.0023921|PG=C01 [X(C4H6)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 2 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 15:27:59 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" ---------------------- Butadiene opt+freq PM6 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.434140753,0.5206218296,0.0000757381 C,0,-1.9631711169,0.5205147024,0.0004289027 C,0,-1.1522299762,1.5864266165,-0.0000432812 C,0,-4.244927264,1.5866530947,-0.0007178451 H,0,-3.8925934421,-0.4672306748,0.0004417501 H,0,-1.504862289,-0.4674044118,0.001203289 H,0,-0.0735004397,1.4701629501,0.0004436493 H,0,-5.3236739336,1.4705464229,-0.0011544662 H,0,-3.8683407588,2.6057595672,-0.0012981384 H,0,-1.5286680368,2.6055878332,-0.0007383682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.471 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3393 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 127.2595 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.8914 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.8491 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 127.2595 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.8914 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8491 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.1122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 122.464 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 116.4238 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 121.1122 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 122.4641 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 116.4237 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0037 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.9937 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9918 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0109 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.985 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.0061 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0103 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -179.9892 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9904 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0068 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,10) -179.9952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434141 0.520622 0.000076 2 6 0 -1.963171 0.520515 0.000429 3 6 0 -1.152230 1.586427 -0.000043 4 6 0 -4.244927 1.586653 -0.000718 5 1 0 -3.892593 -0.467231 0.000442 6 1 0 -1.504862 -0.467404 0.001203 7 1 0 -0.073500 1.470163 0.000444 8 1 0 -5.323674 1.470546 -0.001154 9 1 0 -3.868341 2.605760 -0.001298 10 1 0 -1.528668 2.605588 -0.000738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470970 0.000000 3 C 2.518543 1.339326 0.000000 4 C 1.339327 2.518544 3.092697 0.000000 5 H 1.089051 2.167559 3.424485 2.083886 0.000000 6 H 2.167559 1.089051 2.083884 3.424487 2.387731 7 H 3.492210 2.114873 1.084977 4.173053 4.282402 8 H 2.114874 3.492212 4.173053 1.084977 2.408936 9 H 2.129866 2.824521 2.901086 1.086460 3.073086 10 H 2.824519 2.129865 1.086460 2.901085 3.876901 6 7 8 9 10 6 H 0.000000 7 H 2.408934 0.000000 8 H 4.282404 5.250174 0.000000 9 H 3.876903 3.961110 1.845726 0.000000 10 H 3.073085 1.845726 3.961110 2.339673 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 0.735484 0.562856 0.000010 2 6 0 -0.735485 0.562855 -0.000003 3 6 0 -1.546348 -0.503116 -0.000039 4 6 0 1.546349 -0.503116 0.000056 5 1 0 1.193864 1.550742 -0.000102 6 1 0 -1.193867 1.550741 0.000066 7 1 0 -2.625086 -0.386932 0.000110 8 1 0 2.625087 -0.386930 -0.000182 9 1 0 1.169838 -1.522250 -0.000008 10 1 0 -1.169835 -1.522250 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5157616 5.6220331 4.4573380 Standard basis: 6-31G(d,p) (6D, 7F) There are 90 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5004181668 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.70D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 1 TS comp\Butadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=9344024. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.995490627 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 90 NOA= 15 NOB= 15 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=9300553. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.41D-15 3.03D-09 XBig12= 8.09D+01 7.98D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.41D-15 3.03D-09 XBig12= 8.70D+00 8.88D-01. 30 vectors produced by pass 2 Test12= 3.41D-15 3.03D-09 XBig12= 8.84D-02 9.72D-02. 30 vectors produced by pass 3 Test12= 3.41D-15 3.03D-09 XBig12= 1.46D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 3.41D-15 3.03D-09 XBig12= 1.00D-07 6.03D-05. 13 vectors produced by pass 5 Test12= 3.41D-15 3.03D-09 XBig12= 6.02D-11 1.53D-06. 3 vectors produced by pass 6 Test12= 3.41D-15 3.03D-09 XBig12= 3.60D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 166 with 33 vectors. Isotropic polarizability for W= 0.000000 41.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19217 -10.19186 -10.18292 -10.18292 -0.79861 Alpha occ. eigenvalues -- -0.72495 -0.61780 -0.52575 -0.48698 -0.43611 Alpha occ. eigenvalues -- -0.41530 -0.35858 -0.34696 -0.31771 -0.22806 Alpha virt. eigenvalues -- -0.03117 0.09489 0.10098 0.11482 0.15354 Alpha virt. eigenvalues -- 0.19252 0.20148 0.21053 0.30434 0.33923 Alpha virt. eigenvalues -- 0.43191 0.46156 0.52716 0.52767 0.58408 Alpha virt. eigenvalues -- 0.59508 0.62572 0.64102 0.67746 0.68878 Alpha virt. eigenvalues -- 0.69268 0.81388 0.83932 0.85653 0.87269 Alpha virt. eigenvalues -- 0.91323 0.95126 0.96792 1.04142 1.07363 Alpha virt. eigenvalues -- 1.18024 1.22295 1.31241 1.35169 1.41952 Alpha virt. eigenvalues -- 1.46731 1.47863 1.50988 1.74913 1.83545 Alpha virt. eigenvalues -- 1.89721 1.91447 1.95421 1.95880 2.02228 Alpha virt. eigenvalues -- 2.07310 2.08113 2.11657 2.21001 2.28813 Alpha virt. eigenvalues -- 2.37984 2.38616 2.41330 2.44014 2.49429 Alpha virt. eigenvalues -- 2.51115 2.51392 2.60028 2.66447 2.69553 Alpha virt. eigenvalues -- 2.70624 2.80538 2.90190 2.93141 3.14341 Alpha virt. eigenvalues -- 3.23236 3.28544 3.37029 3.49389 3.55317 Alpha virt. eigenvalues -- 3.80245 4.11811 4.24260 4.36663 4.65141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724310 0.440636 -0.044362 0.650407 0.375004 -0.041729 2 C 0.440636 4.724309 0.650408 -0.044362 -0.041729 0.375004 3 C -0.044362 0.650408 4.943975 -0.019884 0.006449 -0.056183 4 C 0.650407 -0.044362 -0.019884 4.943976 -0.056183 0.006449 5 H 0.375004 -0.041729 0.006449 -0.056183 0.643558 -0.007693 6 H -0.041729 0.375004 -0.056183 0.006449 -0.007693 0.643558 7 H 0.004738 -0.019866 0.374035 0.000075 -0.000176 -0.009447 8 H -0.019866 0.004738 0.000075 0.374035 -0.009447 -0.000176 9 H -0.030652 -0.012995 0.004729 0.377535 0.006197 0.000029 10 H -0.012995 -0.030652 0.377535 0.004729 0.000029 0.006197 7 8 9 10 1 C 0.004738 -0.019866 -0.030652 -0.012995 2 C -0.019866 0.004738 -0.012995 -0.030652 3 C 0.374035 0.000075 0.004729 0.377535 4 C 0.000075 0.374035 0.377535 0.004729 5 H -0.000176 -0.009447 0.006197 0.000029 6 H -0.009447 -0.000176 0.000029 0.006197 7 H 0.594247 0.000001 -0.000105 -0.045124 8 H 0.000001 0.594247 -0.045124 -0.000105 9 H -0.000105 -0.045124 0.601043 0.002690 10 H -0.045124 -0.000105 0.002690 0.601043 Mulliken charges: 1 1 C -0.045491 2 C -0.045490 3 C -0.236777 4 C -0.236777 5 H 0.083991 6 H 0.083991 7 H 0.101623 8 H 0.101623 9 H 0.096654 10 H 0.096654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038500 2 C 0.038501 3 C -0.038501 4 C -0.038500 APT charges: 1 1 C 0.064611 2 C 0.064611 3 C -0.115610 4 C -0.115610 5 H -0.003656 6 H -0.003656 7 H 0.027655 8 H 0.027655 9 H 0.027000 10 H 0.027000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060955 2 C 0.060955 3 C -0.060955 4 C -0.060955 Electronic spatial extent (au): = 308.3994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0781 Z= -0.0001 Tot= 0.0781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7725 YY= -22.5152 ZZ= -27.8290 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5997 YY= 1.8570 ZZ= -3.4568 XY= 0.0000 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2773 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.1114 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.1924 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.6541 YYYY= -95.5591 ZZZZ= -28.7462 XXXY= 0.0000 XXXZ= -0.0066 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -64.2172 XXZZ= -59.0326 YYZZ= -23.0672 XXYZ= 0.0002 YYXZ= -0.0009 ZZXY= 0.0000 N-N= 1.045004181668D+02 E-N=-5.694861965616D+02 KE= 1.544106223215D+02 Exact polarizability: 62.810 0.000 46.245 0.000 0.000 15.960 Approx polarizability: 92.610 0.000 72.483 0.002 0.000 22.452 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -127.7315 -11.0604 -5.4411 -5.3468 -0.0009 -0.0008 Low frequencies --- -0.0006 294.6451 518.2783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7688765 0.2482042 3.7516398 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -127.7315 294.6451 518.2783 Red. masses -- 1.4345 2.5577 1.1871 Frc consts -- 0.0138 0.1308 0.1879 IR Inten -- 0.0000 0.0191 10.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.08 0.24 -0.07 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.08 -0.24 -0.07 0.00 0.00 0.00 -0.04 5 1 0.00 0.00 -0.46 0.12 0.04 0.00 0.00 0.00 -0.31 6 1 0.00 0.00 0.46 -0.12 0.04 0.00 0.00 0.00 -0.31 7 1 0.00 0.00 0.16 0.21 -0.36 0.00 0.00 0.00 -0.54 8 1 0.00 0.00 -0.16 -0.21 -0.36 0.00 0.00 0.00 -0.54 9 1 0.00 0.00 0.49 -0.49 0.02 0.00 0.00 0.00 0.33 10 1 0.00 0.00 -0.49 0.49 0.02 0.00 0.00 0.00 0.33 4 5 6 A A A Frequencies -- 567.7917 748.4774 886.4028 Red. masses -- 2.0721 1.7452 2.0990 Frc consts -- 0.3936 0.5760 0.9717 IR Inten -- 4.9922 0.0000 0.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.00 0.00 0.00 0.18 0.16 0.06 0.00 2 6 0.11 -0.17 0.00 0.00 0.00 -0.18 -0.16 0.06 0.00 3 6 -0.07 -0.05 0.00 0.00 0.00 0.01 -0.14 -0.03 0.00 4 6 -0.07 0.05 0.00 0.00 0.00 -0.01 0.14 -0.03 0.00 5 1 0.02 0.21 0.00 0.00 0.00 -0.07 0.12 0.08 0.00 6 1 0.02 -0.21 0.00 0.00 0.00 0.07 -0.12 0.08 0.00 7 1 -0.03 0.36 0.00 0.00 0.00 0.62 -0.20 -0.54 0.00 8 1 -0.03 -0.36 0.00 0.00 0.00 -0.62 0.20 -0.54 0.00 9 1 -0.48 0.21 0.00 0.00 0.00 0.27 -0.28 0.12 0.00 10 1 -0.48 -0.21 0.00 0.00 0.00 -0.27 0.28 0.12 0.00 7 8 9 A A A Frequencies -- 929.6758 932.3592 1037.3509 Red. masses -- 1.4178 1.3611 1.0903 Frc consts -- 0.7220 0.6971 0.6913 IR Inten -- 0.0000 66.6465 24.6044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 2 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 3 6 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.56 6 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.56 7 1 0.00 0.00 -0.45 0.00 0.00 -0.49 0.00 0.00 -0.23 8 1 0.00 0.00 0.45 0.00 0.00 -0.49 0.00 0.00 -0.23 9 1 0.00 0.00 0.53 0.00 0.00 -0.49 0.00 0.00 0.35 10 1 0.00 0.00 -0.53 0.00 0.00 -0.49 0.00 0.00 0.35 10 11 12 A A A Frequencies -- 1039.1725 1068.7713 1116.4593 Red. masses -- 1.1271 1.4589 1.6160 Frc consts -- 0.7171 0.9819 1.1868 IR Inten -- 0.0000 0.0286 9.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.09 0.08 0.00 -0.08 -0.07 0.00 2 6 0.00 0.00 0.07 -0.09 0.08 0.00 -0.08 0.07 0.00 3 6 0.00 0.00 0.00 0.02 -0.07 0.00 0.12 -0.02 0.00 4 6 0.00 0.00 0.00 -0.02 -0.07 0.00 0.12 0.02 0.00 5 1 0.00 0.00 0.61 0.48 -0.10 0.00 -0.29 0.03 0.00 6 1 0.00 0.00 -0.61 -0.48 -0.10 0.00 -0.29 -0.03 0.00 7 1 0.00 0.00 0.20 0.05 0.26 0.00 0.17 0.48 0.00 8 1 0.00 0.00 -0.20 -0.05 0.26 0.00 0.17 -0.48 0.00 9 1 0.00 0.00 0.29 0.35 -0.21 0.00 -0.31 0.17 0.00 10 1 0.00 0.00 -0.29 -0.35 -0.21 0.00 -0.31 -0.17 0.00 13 14 15 A A A Frequencies -- 1323.7460 1366.5739 1450.2497 Red. masses -- 1.2719 1.2609 1.1521 Frc consts -- 1.3131 1.3874 1.4276 IR Inten -- 0.3025 0.5116 3.0391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.02 -0.07 0.00 0.05 -0.05 0.00 2 6 -0.02 0.06 0.00 0.02 -0.07 0.00 0.05 0.05 0.00 3 6 0.00 -0.09 0.00 -0.01 0.08 0.00 0.01 0.03 0.00 4 6 0.00 0.09 0.00 0.01 0.08 0.00 0.01 -0.03 0.00 5 1 0.52 -0.31 0.00 0.51 -0.33 0.00 -0.27 0.09 0.00 6 1 0.52 0.31 0.00 -0.51 -0.33 0.00 -0.27 -0.09 0.00 7 1 -0.01 -0.08 0.00 0.00 0.06 0.00 -0.06 -0.47 0.00 8 1 -0.01 0.08 0.00 0.00 0.06 0.00 -0.06 0.47 0.00 9 1 -0.27 0.19 0.00 -0.28 0.19 0.00 -0.40 0.14 0.00 10 1 -0.27 -0.19 0.00 0.28 0.19 0.00 -0.40 -0.14 0.00 16 17 18 A A A Frequencies -- 1478.7327 1687.2691 1719.6569 Red. masses -- 1.2914 4.4485 3.7190 Frc consts -- 1.6638 7.4617 6.4798 IR Inten -- 7.2095 1.7285 0.8715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.00 0.25 -0.17 0.00 0.16 -0.21 0.00 2 6 0.10 0.03 0.00 -0.25 -0.17 0.00 0.16 0.21 0.00 3 6 0.00 0.03 0.00 0.17 0.19 0.00 -0.14 -0.18 0.00 4 6 0.00 0.03 0.00 -0.17 0.19 0.00 -0.14 0.18 0.00 5 1 0.18 -0.11 0.00 -0.18 0.01 0.00 -0.41 0.03 0.00 6 1 -0.18 -0.11 0.00 0.18 0.01 0.00 -0.41 -0.03 0.00 7 1 -0.07 -0.52 0.00 0.14 -0.31 0.00 -0.12 0.29 0.00 8 1 0.07 -0.52 0.00 -0.14 -0.31 0.00 -0.12 -0.29 0.00 9 1 0.39 -0.12 0.00 0.45 -0.01 0.00 0.33 0.04 0.00 10 1 -0.39 -0.12 0.00 -0.45 -0.01 0.00 0.33 -0.04 0.00 19 20 21 A A A Frequencies -- 3145.3867 3156.9825 3158.8854 Red. masses -- 1.0828 1.0646 1.0655 Frc consts -- 6.3114 6.2517 6.2643 IR Inten -- 11.7593 33.4050 4.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.02 0.03 0.00 0.00 -0.02 0.00 2 6 -0.02 0.05 0.00 -0.02 0.03 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.02 0.03 0.00 -0.02 -0.04 0.00 4 6 0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.04 0.00 5 1 0.29 0.62 0.00 -0.19 -0.40 0.00 0.06 0.13 0.00 6 1 0.29 -0.62 0.00 0.19 -0.40 0.00 0.06 -0.13 0.00 7 1 -0.15 0.02 0.00 -0.39 0.05 0.00 0.42 -0.06 0.00 8 1 -0.15 -0.02 0.00 0.39 0.05 0.00 0.42 0.06 0.00 9 1 0.03 0.07 0.00 -0.14 -0.36 0.00 -0.20 -0.51 0.00 10 1 0.03 -0.07 0.00 0.14 -0.36 0.00 -0.20 0.51 0.00 22 23 24 A A A Frequencies -- 3167.5598 3243.2428 3246.2959 Red. masses -- 1.0854 1.1156 1.1160 Frc consts -- 6.4162 6.9139 6.9293 IR Inten -- 3.6643 17.1735 10.8638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.03 0.00 0.06 -0.04 0.00 -0.06 0.04 0.00 4 6 -0.01 0.03 0.00 0.06 0.04 0.00 0.06 0.04 0.00 5 1 0.23 0.49 0.00 -0.03 -0.07 0.00 -0.03 -0.08 0.00 6 1 -0.23 0.49 0.00 -0.03 0.07 0.00 0.03 -0.08 0.00 7 1 -0.24 0.03 0.00 -0.55 0.06 0.00 0.53 -0.06 0.00 8 1 0.24 0.03 0.00 -0.55 -0.06 0.00 -0.53 -0.06 0.00 9 1 -0.14 -0.36 0.00 -0.15 -0.41 0.00 -0.15 -0.42 0.00 10 1 0.14 -0.36 0.00 -0.15 0.41 0.00 0.15 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87996 321.01220 404.89215 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03259 0.26981 0.21392 Rotational constants (GHZ): 21.51576 5.62203 4.45734 1 imaginary frequencies ignored. Zero-point vibrational energy 223007.6 (Joules/Mol) 53.30010 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 423.93 745.69 816.92 1076.89 1275.33 (Kelvin) 1337.59 1341.46 1492.51 1495.14 1537.72 1606.33 1904.57 1966.19 2086.58 2127.56 2427.60 2474.20 4525.50 4542.19 4544.93 4557.41 4666.30 4670.69 Zero-point correction= 0.084939 (Hartree/Particle) Thermal correction to Energy= 0.088985 Thermal correction to Enthalpy= 0.089929 Thermal correction to Gibbs Free Energy= 0.058866 Sum of electronic and zero-point Energies= -155.910552 Sum of electronic and thermal Energies= -155.906506 Sum of electronic and thermal Enthalpies= -155.905561 Sum of electronic and thermal Free Energies= -155.936624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.839 13.879 65.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.904 Vibrational 54.061 7.917 3.589 Vibration 1 0.689 1.684 1.447 Vibration 2 0.873 1.210 0.614 Vibration 3 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.838331D-27 -27.076584 -62.346140 Total V=0 0.983143D+12 11.992617 27.614021 Vib (Bot) 0.143614D-38 -38.842802 -89.438858 Vib (Bot) 1 0.647375D+00 -0.188844 -0.434829 Vib (Bot) 2 0.311934D+00 -0.505938 -1.164964 Vib (Bot) 3 0.271651D+00 -0.565989 -1.303239 Vib (V=0) 0.168422D+01 0.226399 0.521302 Vib (V=0) 1 0.131798D+01 0.119910 0.276102 Vib (V=0) 2 0.108932D+01 0.037157 0.085557 Vib (V=0) 3 0.106903D+01 0.028990 0.066751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.373771D+05 4.572606 10.528814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108892 -0.000063279 -0.000006334 2 6 0.000107875 -0.000064633 0.000006403 3 6 -0.000018698 0.000072096 0.000010773 4 6 0.000019597 0.000070728 -0.000019996 5 1 0.000017220 -0.000002380 0.000002909 6 1 -0.000017321 -0.000002388 -0.000001100 7 1 0.000013618 -0.000002293 -0.000005836 8 1 -0.000013454 -0.000002341 0.000009164 9 1 -0.000010838 -0.000002781 0.000007455 10 1 0.000010892 -0.000002727 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108892 RMS 0.000038574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096368 RMS 0.000025738 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00234 0.02358 0.02433 0.02872 0.02972 Eigenvalues --- 0.03877 0.03901 0.10411 0.10852 0.11020 Eigenvalues --- 0.11412 0.13688 0.13715 0.17244 0.19136 Eigenvalues --- 0.34851 0.35280 0.35337 0.36039 0.36379 Eigenvalues --- 0.36454 0.36752 0.61015 0.62480 Eigenvalue 1 is -2.34D-03 should be greater than 0.000000 Eigenvector: D1 D3 D2 D4 D8 1 -0.52592 -0.49239 -0.49239 -0.45886 -0.08386 D12 D7 D11 D6 D10 1 -0.08386 -0.06141 -0.06141 -0.04946 -0.04946 Angle between quadratic step and forces= 42.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022545 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77973 0.00010 0.00000 0.00035 0.00035 2.78008 R2 2.53096 0.00006 0.00000 0.00007 0.00007 2.53103 R3 2.05801 -0.00001 0.00000 -0.00003 -0.00003 2.05798 R4 2.53096 0.00006 0.00000 0.00007 0.00007 2.53103 R5 2.05801 -0.00001 0.00000 -0.00003 -0.00003 2.05798 R6 2.05031 0.00001 0.00000 0.00005 0.00005 2.05036 R7 2.05311 -0.00001 0.00000 -0.00003 -0.00003 2.05308 R8 2.05031 0.00001 0.00000 0.00005 0.00005 2.05036 R9 2.05311 -0.00001 0.00000 -0.00003 -0.00003 2.05308 A1 2.22110 -0.00004 0.00000 -0.00021 -0.00021 2.22089 A2 2.00523 0.00000 0.00000 -0.00004 -0.00004 2.00519 A3 2.05685 0.00003 0.00000 0.00025 0.00025 2.05711 A4 2.22110 -0.00004 0.00000 -0.00021 -0.00021 2.22089 A5 2.00523 0.00000 0.00000 -0.00004 -0.00004 2.00519 A6 2.05685 0.00003 0.00000 0.00025 0.00025 2.05711 A7 2.11381 -0.00001 0.00000 -0.00005 -0.00005 2.11376 A8 2.13740 0.00001 0.00000 0.00009 0.00009 2.13749 A9 2.03198 -0.00001 0.00000 -0.00004 -0.00004 2.03194 A10 2.11381 -0.00001 0.00000 -0.00005 -0.00005 2.11376 A11 2.13740 0.00001 0.00000 0.00009 0.00009 2.13749 A12 2.03198 -0.00001 0.00000 -0.00004 -0.00004 2.03194 D1 -0.00006 0.00000 0.00000 -0.00020 -0.00020 -0.00026 D2 3.14148 0.00000 0.00000 -0.00013 -0.00013 3.14135 D3 3.14145 0.00000 0.00000 -0.00010 -0.00010 3.14135 D4 -0.00019 0.00000 0.00000 -0.00004 -0.00004 -0.00023 D5 3.14133 0.00001 0.00000 0.00025 0.00025 3.14158 D6 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D7 -0.00018 0.00001 0.00000 0.00015 0.00015 -0.00003 D8 -3.14140 -0.00001 0.00000 -0.00023 -0.00023 3.14155 D9 3.14143 0.00001 0.00000 0.00015 0.00015 3.14158 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D12 -3.14151 0.00000 0.00000 -0.00013 -0.00013 3.14155 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.437681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.471 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3393 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,7) 1.085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,8) 1.085 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.2595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.8914 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8491 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2595 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.8914 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8491 -DE/DX = 0.0 ! ! A7 A(2,3,7) 121.1122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.464 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.4238 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.1122 -DE/DX = 0.0 ! ! A11 A(1,4,9) 122.4641 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4237 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.9937 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9918 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0109 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.985 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0061 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0103 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0108 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9904 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 0.0021 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0068 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) 180.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|C4H6|SJ1815|11-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Butadiene opt+freq PM6||0,1|C,-3.434140753,0.5206218296,0 .0000757381|C,-1.9631711169,0.5205147024,0.0004289027|C,-1.1522299762, 1.5864266165,-0.0000432812|C,-4.244927264,1.5866530947,-0.0007178451|H ,-3.8925934421,-0.4672306748,0.0004417501|H,-1.504862289,-0.4674044118 ,0.001203289|H,-0.0735004397,1.4701629501,0.0004436493|H,-5.3236739336 ,1.4705464229,-0.0011544662|H,-3.8683407588,2.6057595672,-0.0012981384 |H,-1.5286680368,2.6055878332,-0.0007383682||Version=EM64W-G09RevD.01| State=1-A|HF=-155.9954906|RMSD=1.267e-009|RMSF=3.857e-005|ZeroPoint=0. 0849391|Thermal=0.0889849|Dipole=-0.0000021,-0.0307378,-0.0000258|Dipo 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Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 15:29:13 2017.