Entering Link 1 = C:\G03W\l1.exe PID= 3560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 27-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\butadieneOpt_631G(d)Optf req.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- butadieneOpt_631G(d)Optfreq --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52376 1.9822 0.07536 H -0.20253 2.61927 -0.72204 C 0.4536 1.61172 1.20633 H 1.45392 1.99138 1.19473 C 0.04675 0.80485 2.21628 H 0.72583 0.54744 3.00209 H -0.95357 0.4252 2.22788 C -1.7907 1.50135 0.09005 H -2.11193 0.86428 0.88745 H -2.46978 1.75876 -0.69575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9999 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 179.9999 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.9998 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.0002 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -179.9999 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -0.0001 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 179.9998 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 -0.523764 1.982203 0.075362 2 1 0 -0.202532 2.619272 -0.722042 3 6 0 0.453603 1.611724 1.206334 4 1 0 1.453916 1.991381 1.194735 5 6 0 0.046748 0.804852 2.216281 6 1 0 0.725828 0.547442 3.002087 7 1 0 -0.953566 0.425197 2.227882 8 6 0 -1.790702 1.501350 0.090052 9 1 0 -2.111933 0.864278 0.887454 10 1 0 -2.469782 1.758760 -0.695753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.272510 2.610000 1.070000 0.000000 5 C 2.509019 3.462370 1.355200 2.105120 0.000000 6 H 3.490808 4.361590 2.105120 2.425200 1.070000 7 H 2.691159 3.752342 2.105120 3.052261 1.070000 8 C 1.355200 2.105120 2.509019 3.462370 2.895200 9 H 2.105120 3.052261 2.691159 3.752342 2.535590 10 H 2.105120 2.425200 3.490808 4.361590 3.965200 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.965200 2.535590 0.000000 9 H 3.553160 1.825200 1.070000 0.000000 10 H 5.035200 3.553160 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770000 0.625940 0.000000 2 1 0 1.305000 1.552587 -0.000002 3 6 0 -0.770000 0.625940 0.000000 4 1 0 -1.305000 1.552587 0.000002 5 6 0 -1.447600 -0.547698 0.000000 6 1 0 -2.517600 -0.547698 0.000000 7 1 0 -0.912600 -1.474345 -0.000004 8 6 0 1.447600 -0.547698 0.000000 9 1 0 0.912600 -1.474345 0.000006 10 1 0 2.517600 -0.547698 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915166274 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5279586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.976199214 A.U. after 12 cycles Convg = 0.2623D-08 -V/T = 2.0104 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19558 -10.19538 -10.17886 -10.17886 -0.79352 Alpha occ. eigenvalues -- -0.71973 -0.61257 -0.53153 -0.49421 -0.43162 Alpha occ. eigenvalues -- -0.41305 -0.36715 -0.34988 -0.30964 -0.22431 Alpha virt. eigenvalues -- -0.02838 0.08223 0.11490 0.11645 0.15977 Alpha virt. eigenvalues -- 0.18088 0.21120 0.22568 0.29190 0.33177 Alpha virt. eigenvalues -- 0.43269 0.46877 0.53024 0.56065 0.57383 Alpha virt. eigenvalues -- 0.60227 0.61818 0.63559 0.67148 0.67910 Alpha virt. eigenvalues -- 0.68505 0.85199 0.85538 0.89431 0.91645 Alpha virt. eigenvalues -- 0.92362 0.97259 1.00906 1.06439 1.07022 Alpha virt. eigenvalues -- 1.16787 1.25589 1.35627 1.45521 1.47568 Alpha virt. eigenvalues -- 1.50485 1.65089 1.74380 1.74895 1.89673 Alpha virt. eigenvalues -- 1.96967 2.01568 2.13638 2.15353 2.21439 Alpha virt. eigenvalues -- 2.24333 2.29078 2.46857 2.50934 2.56271 Alpha virt. eigenvalues -- 2.62987 2.83229 2.96093 4.05779 4.15067 Alpha virt. eigenvalues -- 4.20397 4.44548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796980 0.366235 0.419978 -0.042244 -0.035080 0.004404 2 H 0.366235 0.596370 -0.042244 -0.003481 0.005011 -0.000132 3 C 0.419978 -0.042244 4.796980 0.366235 0.657341 -0.026464 4 H -0.042244 -0.003481 0.366235 0.596370 -0.054427 -0.006836 5 C -0.035080 0.005011 0.657341 -0.054427 5.041778 0.368700 6 H 0.004404 -0.000132 -0.026464 -0.006836 0.368700 0.555755 7 H -0.017276 0.000013 -0.031990 0.006152 0.364915 -0.039690 8 C 0.657341 -0.054427 -0.035080 0.005011 -0.025500 0.000342 9 H -0.031990 0.006152 -0.017276 0.000013 0.004676 -0.000092 10 H -0.026464 -0.006836 0.004404 -0.000132 0.000342 -0.000004 7 8 9 10 1 C -0.017276 0.657341 -0.031990 -0.026464 2 H 0.000013 -0.054427 0.006152 -0.006836 3 C -0.031990 -0.035080 -0.017276 0.004404 4 H 0.006152 0.005011 0.000013 -0.000132 5 C 0.364915 -0.025500 0.004676 0.000342 6 H -0.039690 0.000342 -0.000092 -0.000004 7 H 0.565386 0.004676 0.005622 -0.000092 8 C 0.004676 5.041778 0.364915 0.368700 9 H 0.005622 0.364915 0.565386 -0.039690 10 H -0.000092 0.368700 -0.039690 0.555755 Mulliken atomic charges: 1 1 C -0.091884 2 H 0.133338 3 C -0.091884 4 H 0.133338 5 C -0.327755 6 H 0.144017 7 H 0.142284 8 C -0.327755 9 H 0.142284 10 H 0.144017 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041454 2 H 0.000000 3 C 0.041454 4 H 0.000000 5 C -0.041454 6 H 0.000000 7 H 0.000000 8 C -0.041454 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 297.4746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1405 Z= 0.0000 Tot= 0.1405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7898 YY= -22.3670 ZZ= -27.9577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5817 YY= 2.0045 ZZ= -3.5862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0039 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.7129 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1669 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8671 YYYY= -102.7959 ZZZZ= -29.0773 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6389 XXZZ= -54.8490 YYZZ= -24.1405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915166274D+02 E-N=-5.700185051971D+02 KE= 1.543713552440D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002988020 -0.025053575 0.036887538 2 1 0.006718123 0.007316641 -0.007422025 3 6 -0.042616818 -0.010032340 -0.008969865 4 1 0.010459043 0.005898576 -0.003093222 5 6 0.019696091 0.021323403 -0.021563214 6 1 0.004191945 -0.004862038 0.009893403 7 1 -0.006068243 -0.006892760 0.007141432 8 6 0.030441660 0.017249813 -0.009129375 9 1 -0.009941717 -0.005424397 0.002659318 10 1 -0.009892064 0.000476675 -0.006403992 ------------------------------------------------------------------- Cartesian Forces: Max 0.042616818 RMS 0.015775664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033496594 RMS 0.012654397 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99593313D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18888471 RMS(Int)= 0.01059001 Iteration 2 RMS(Cart)= 0.01746326 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00020525 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R2 2.91018 -0.02259 0.00000 -0.07404 -0.07404 2.83614 R3 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R4 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R5 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R6 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R7 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R8 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R9 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 A1 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A2 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A3 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A4 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A5 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A6 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A7 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A8 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A9 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 A10 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A11 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A12 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033497 0.000450 NO RMS Force 0.012654 0.000300 NO Maximum Displacement 0.482899 0.001800 NO RMS Displacement 0.199534 0.001200 NO Predicted change in Energy=-1.077517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577848 1.926316 0.130467 2 1 0 -0.165336 2.576760 -0.635224 3 6 0 0.374655 1.565263 1.232667 4 1 0 1.367237 1.995824 1.138208 5 6 0 0.144962 0.786599 2.300698 6 1 0 0.935150 0.611559 3.023278 7 1 0 -0.809473 0.312942 2.483421 8 6 0 -1.855871 1.545026 -0.014594 9 1 0 -2.356403 0.899309 0.693362 10 1 0 -2.429259 1.886861 -0.869891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086059 0.000000 3 C 1.500822 2.191742 0.000000 4 H 2.191742 2.414814 1.086059 0.000000 5 C 2.555644 3.452622 1.341554 2.075467 0.000000 6 H 3.519390 4.296245 2.104755 2.378314 1.084969 7 H 2.862345 3.907138 2.129519 3.062639 1.081057 8 C 1.341554 2.075467 2.555644 3.452622 3.152637 9 H 2.129519 3.062639 2.862345 3.907138 2.975409 10 H 2.104755 2.378314 3.519390 4.296245 4.229636 6 7 8 9 10 6 H 0.000000 7 H 1.850493 0.000000 8 C 4.229636 2.975409 0.000000 9 H 4.042973 2.437443 1.081057 0.000000 10 H 5.301170 4.042973 1.084969 1.850493 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750411 0.556030 0.000001 2 1 0 -1.207407 1.541261 0.000003 3 6 0 0.750411 0.556030 -0.000001 4 1 0 1.207407 1.541261 -0.000003 5 6 0 1.576319 -0.501157 0.000001 6 1 0 2.650585 -0.349140 -0.000001 7 1 0 1.218722 -1.521357 0.000005 8 6 0 -1.576319 -0.501157 0.000000 9 1 0 -1.218722 -1.521357 -0.000005 10 1 0 -2.650585 -0.349140 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8409208 5.4200221 4.3424130 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7497372583 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5280170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985158764 A.U. after 13 cycles Convg = 0.1461D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006818596 -0.005509511 0.012396728 2 1 0.002531364 0.001386679 -0.000685517 3 6 -0.011912528 0.001590515 -0.009278402 4 1 0.001554639 0.001756879 -0.001815788 5 6 0.002639513 0.004458427 -0.005355998 6 1 -0.000729009 -0.001175947 0.001393916 7 1 -0.003461001 -0.002115965 0.001276275 8 6 0.006867411 0.002855675 -0.000463810 9 1 -0.002508782 -0.002476853 0.002378219 10 1 -0.001800203 -0.000769898 0.000154377 ------------------------------------------------------------------- Cartesian Forces: Max 0.012396728 RMS 0.004595656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018763617 RMS 0.003844502 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.31D-01 RLast= 2.82D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01482 0.01482 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15179 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.22000 0.22138 Eigenvalues --- 0.31712 0.36474 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37879 0.53453 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89218324D-03. Quartic linear search produced a step of 0.04162. Iteration 1 RMS(Cart)= 0.02826576 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R2 2.83614 -0.01876 -0.00308 -0.07280 -0.07588 2.76027 R3 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R4 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R5 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R6 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R7 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R8 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R9 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 A1 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A2 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A3 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A4 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A5 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A6 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A7 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A8 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A9 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 A10 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A11 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A12 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018764 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.054737 0.001800 NO RMS Displacement 0.028309 0.001200 NO Predicted change in Energy=-9.355439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563352 1.922838 0.144137 2 1 0 -0.136370 2.576408 -0.618075 3 6 0 0.363669 1.571443 1.216849 4 1 0 1.356777 2.010413 1.109731 5 6 0 0.130667 0.794460 2.280394 6 1 0 0.911381 0.608657 3.014125 7 1 0 -0.830298 0.317666 2.464211 8 6 0 -1.837322 1.540436 0.003106 9 1 0 -2.341101 0.890336 0.715954 10 1 0 -2.426234 1.873802 -0.848039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091070 0.000000 3 C 1.460670 2.151032 0.000000 4 H 2.151032 2.352690 1.091070 0.000000 5 C 2.513661 3.412883 1.337580 2.086227 0.000000 6 H 3.484070 4.261772 2.111196 2.406245 1.087381 7 H 2.833828 3.883804 2.133876 3.079498 1.088382 8 C 1.337580 2.086227 2.513661 3.412883 3.100887 9 H 2.133876 3.079498 2.833828 3.883804 2.926825 10 H 2.111196 2.406245 3.484070 4.261772 4.182083 6 7 8 9 10 6 H 0.000000 7 H 1.849466 0.000000 8 C 4.182083 2.926825 0.000000 9 H 3.992439 2.380521 1.088382 0.000000 10 H 5.258952 3.992439 1.087381 1.849466 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730335 0.556677 0.000002 2 1 0 -1.176345 1.552422 0.000006 3 6 0 0.730335 0.556677 -0.000002 4 1 0 1.176345 1.552422 -0.000006 5 6 0 1.550444 -0.499989 0.000001 6 1 0 2.629476 -0.365501 -0.000002 7 1 0 1.190261 -1.527045 0.000006 8 6 0 -1.550444 -0.499989 -0.000001 9 1 0 -1.190261 -1.527045 -0.000006 10 1 0 -2.629476 -0.365501 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7312303 5.6106035 4.4592955 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6037763766 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5279878. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985802910 A.U. after 11 cycles Convg = 0.2729D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226936 0.002749565 -0.004366317 2 1 -0.001447322 -0.000447185 -0.000140583 3 6 0.004865646 0.000819214 0.001526664 4 1 -0.000286905 -0.000887044 0.001202213 5 6 0.000542106 -0.001915586 0.003261919 6 1 -0.001138690 -0.000231933 -0.000295294 7 1 0.000621651 0.000470252 -0.000368139 8 6 -0.003520261 -0.000375632 -0.001438792 9 1 0.000607656 0.000475501 -0.000384403 10 1 -0.000016944 -0.000657153 0.001002731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865646 RMS 0.001746902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007254048 RMS 0.001668078 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 6.89D-01 RLast= 9.11D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16546 0.22000 0.26048 Eigenvalues --- 0.35228 0.36364 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37744 0.53930 0.556051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.22711987D-05. Quartic linear search produced a step of -0.24725. Iteration 1 RMS(Cart)= 0.01078293 RMS(Int)= 0.00004868 Iteration 2 RMS(Cart)= 0.00005735 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R2 2.76027 0.00725 0.01876 0.00108 0.01984 2.78010 R3 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R4 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R5 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R6 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R7 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R8 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R9 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 A1 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A2 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A3 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A4 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A5 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A6 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A7 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A8 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A9 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 A10 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A11 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A12 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007254 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.020588 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-1.338864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562036 1.927678 0.137437 2 1 0 -0.144251 2.580560 -0.628969 3 6 0 0.371649 1.573754 1.217857 4 1 0 1.366674 2.007813 1.119391 5 6 0 0.130803 0.794244 2.280810 6 1 0 0.903015 0.601748 3.019971 7 1 0 -0.833226 0.322532 2.455056 8 6 0 -1.837748 1.540430 0.002868 9 1 0 -2.331644 0.890493 0.721112 10 1 0 -2.435421 1.867207 -0.843140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090035 0.000000 3 C 1.471168 2.165774 0.000000 4 H 2.165774 2.380693 1.090035 0.000000 5 C 2.521655 3.425404 1.339967 2.085430 0.000000 6 H 3.494777 4.281031 2.115363 2.409191 1.086152 7 H 2.832207 3.883888 2.132591 3.076318 1.087302 8 C 1.339967 2.085430 2.521655 3.425404 3.101775 9 H 2.132591 3.076318 2.832207 3.883888 2.916430 10 H 2.115363 2.409191 3.494777 4.281031 4.182800 6 7 8 9 10 6 H 0.000000 7 H 1.847059 0.000000 8 C 4.182800 2.916430 0.000000 9 H 3.978837 2.361016 1.087302 0.000000 10 H 5.260244 3.978837 1.086152 1.847059 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735584 0.561090 -0.000004 2 1 0 1.190347 1.551730 -0.000016 3 6 0 -0.735584 0.561090 0.000004 4 1 0 -1.190347 1.551730 0.000016 5 6 0 -1.550887 -0.502297 -0.000003 6 1 0 -2.630122 -0.379913 0.000004 7 1 0 -1.180508 -1.524572 -0.000016 8 6 0 1.550887 -0.502297 0.000003 9 1 0 1.180508 -1.524572 0.000016 10 1 0 2.630122 -0.379913 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5685599 5.5954009 4.4428256 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4009042050 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5280170. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985943512 A.U. after 13 cycles Convg = 0.1814D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180161 0.000166114 -0.000152675 2 1 -0.000265428 -0.000134114 0.000054435 3 6 0.000228071 0.000147955 -0.000097231 4 1 -0.000143322 -0.000180356 0.000195787 5 6 0.000163705 0.000069263 -0.000012950 6 1 -0.000275287 -0.000083658 -0.000028949 7 1 0.000023211 0.000048199 -0.000060809 8 6 0.000065028 0.000106718 -0.000127071 9 1 0.000075962 0.000028095 0.000000098 10 1 -0.000052101 -0.000168216 0.000229366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275287 RMS 0.000140643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000699775 RMS 0.000257469 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.05D+00 RLast= 2.86D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13983 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.22000 0.23076 Eigenvalues --- 0.36270 0.36785 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.38645 0.53930 0.579741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.65901928D-06. Quartic linear search produced a step of 0.10702. Iteration 1 RMS(Cart)= 0.00554524 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R2 2.78010 -0.00001 0.00212 -0.00156 0.00057 2.78067 R3 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R4 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R5 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R6 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R7 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R8 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R9 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 A1 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A2 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A3 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A4 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A5 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A6 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A7 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A8 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A9 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 A10 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A11 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A12 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 D1 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D2 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D3 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D4 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.012785 0.001800 NO RMS Displacement 0.005548 0.001200 NO Predicted change in Energy=-5.554354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560163 1.929232 0.136124 2 1 0 -0.145619 2.581882 -0.631759 3 6 0 0.373714 1.575230 1.216759 4 1 0 1.369422 2.007553 1.121336 5 6 0 0.128913 0.795149 2.278340 6 1 0 0.896910 0.599132 3.020498 7 1 0 -0.836838 0.325604 2.448290 8 6 0 -1.835535 1.539774 0.005139 9 1 0 -2.325090 0.889684 0.726077 10 1 0 -2.437900 1.863220 -0.838412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 C 1.471467 2.167966 0.000000 4 H 2.167966 2.387163 1.089699 0.000000 5 C 2.519933 3.425852 1.339928 2.085052 0.000000 6 H 3.494544 4.284524 2.116595 2.411168 1.085836 7 H 2.827416 3.880113 2.131589 3.075280 1.087213 8 C 1.339928 2.085052 2.519933 3.425852 3.095313 9 H 2.131589 3.075280 2.827416 3.880113 2.905269 10 H 2.116595 2.411168 3.494544 4.284524 4.176536 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 3.966115 2.345015 1.087213 0.000000 10 H 5.254528 3.966115 1.085836 1.846111 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735734 0.562855 0.000008 2 1 0 -1.193582 1.551702 0.000033 3 6 0 0.735734 0.562855 -0.000008 4 1 0 1.193582 1.551702 -0.000033 5 6 0 1.547657 -0.503067 0.000006 6 1 0 2.627264 -0.386928 -0.000009 7 1 0 1.172508 -1.523505 0.000035 8 6 0 -1.547657 -0.503067 -0.000006 9 1 0 -1.172508 -1.523505 -0.000035 10 1 0 -2.627264 -0.386928 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043406 5.6132781 4.4513438 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4397870995 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5280170. SCF Done: E(RB+HF-LYP) = -155.985949555 A.U. after 11 cycles Convg = 0.3116D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028491 0.000025670 -0.000023099 2 1 0.000002263 -0.000014210 0.000023170 3 6 0.000034947 0.000023138 -0.000015734 4 1 -0.000025503 -0.000003672 -0.000008943 5 6 -0.000046864 0.000013790 -0.000048000 6 1 0.000000174 -0.000003778 0.000005801 7 1 -0.000012908 -0.000010448 0.000008863 8 6 0.000039877 -0.000019167 0.000052277 9 1 -0.000013911 -0.000010185 0.000007555 10 1 -0.000006564 -0.000001139 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052277 RMS 0.000022863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100348 RMS 0.000034671 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.09D+00 RLast= 7.98D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16195 0.20985 0.22000 Eigenvalues --- 0.36467 0.36834 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.37900 0.53930 0.580401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.24686269D-08. Quartic linear search produced a step of 0.08069. Iteration 1 RMS(Cart)= 0.00062754 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R2 2.78067 -0.00008 0.00005 -0.00016 -0.00012 2.78055 R3 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R4 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R5 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R6 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R7 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R8 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R9 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 A1 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00461 A2 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A3 2.22175 -0.00010 -0.00025 -0.00019 -0.00044 2.22131 A4 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00461 A5 2.22175 -0.00010 -0.00025 -0.00019 -0.00044 2.22131 A6 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A7 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A8 2.13834 0.00001 -0.00012 0.00016 0.00003 2.13837 A9 2.03026 -0.00001 -0.00009 -0.00003 -0.00011 2.03014 A10 2.13834 0.00001 -0.00012 0.00016 0.00003 2.13837 A11 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A12 2.03026 -0.00001 -0.00009 -0.00003 -0.00011 2.03014 D1 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D2 3.14155 0.00000 0.00000 -0.00003 -0.00004 3.14151 D3 3.14155 0.00000 0.00000 -0.00003 -0.00004 3.14151 D4 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-7.540700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3399 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3399 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8447 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.8584 -DE/DX = 0.0001 ! ! A3 A(3,1,8) 127.2969 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 114.8447 -DE/DX = 0.0 ! ! A5 A(1,3,5) 127.2969 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 117.8584 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 121.1569 -DE/DX = 0.0 ! ! A8 A(3,5,7) 122.5179 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3252 -DE/DX = 0.0 ! ! A10 A(1,8,9) 122.5179 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.1569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9976 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.9976 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9997 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.0002 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.9999 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.9999 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0001 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0002 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560163 1.929232 0.136124 2 1 0 -0.145619 2.581882 -0.631759 3 6 0 0.373714 1.575230 1.216759 4 1 0 1.369422 2.007553 1.121336 5 6 0 0.128913 0.795149 2.278340 6 1 0 0.896910 0.599132 3.020498 7 1 0 -0.836838 0.325604 2.448290 8 6 0 -1.835535 1.539774 0.005139 9 1 0 -2.325090 0.889684 0.726077 10 1 0 -2.437900 1.863220 -0.838412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 C 1.471467 2.167966 0.000000 4 H 2.167966 2.387163 1.089699 0.000000 5 C 2.519933 3.425852 1.339928 2.085052 0.000000 6 H 3.494544 4.284524 2.116595 2.411168 1.085836 7 H 2.827416 3.880113 2.131589 3.075280 1.087213 8 C 1.339928 2.085052 2.519933 3.425852 3.095313 9 H 2.131589 3.075280 2.827416 3.880113 2.905269 10 H 2.116595 2.411168 3.494544 4.284524 4.176536 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 3.966115 2.345015 1.087213 0.000000 10 H 5.254528 3.966115 1.085836 1.846111 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735734 0.562855 0.000008 2 1 0 -1.193582 1.551702 0.000033 3 6 0 0.735734 0.562855 -0.000008 4 1 0 1.193582 1.551702 -0.000033 5 6 0 1.547657 -0.503067 0.000006 6 1 0 2.627264 -0.386928 -0.000009 7 1 0 1.172508 -1.523505 0.000035 8 6 0 -1.547657 -0.503067 -0.000006 9 1 0 -1.172508 -1.523505 -0.000035 10 1 0 -2.627264 -0.386928 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043406 5.6132781 4.4513438 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753026 0.364285 0.448125 -0.043419 -0.038776 0.004446 2 H 0.364285 0.612936 -0.043419 -0.006893 0.006461 -0.000167 3 C 0.448125 -0.043419 4.753026 0.364285 0.653683 -0.020400 4 H -0.043419 -0.006893 0.364285 0.612936 -0.057746 -0.008391 5 C -0.038776 0.006461 0.653683 -0.057746 5.057203 0.364742 6 H 0.004446 -0.000167 -0.020400 -0.008391 0.364742 0.558522 7 H -0.012428 0.000017 -0.030991 0.006021 0.364848 -0.043074 8 C 0.653683 -0.057746 -0.038776 0.006461 -0.021229 0.000080 9 H -0.030991 0.006021 -0.012428 0.000017 0.005182 -0.000102 10 H -0.020400 -0.008391 0.004446 -0.000167 0.000080 0.000001 7 8 9 10 1 C -0.012428 0.653683 -0.030991 -0.020400 2 H 0.000017 -0.057746 0.006021 -0.008391 3 C -0.030991 -0.038776 -0.012428 0.004446 4 H 0.006021 0.006461 0.000017 -0.000167 5 C 0.364848 -0.021229 0.005182 0.000080 6 H -0.043074 0.000080 -0.000102 0.000001 7 H 0.566504 0.005182 0.003266 -0.000102 8 C 0.005182 5.057203 0.364848 0.364742 9 H 0.003266 0.364848 0.566504 -0.043074 10 H -0.000102 0.364742 -0.043074 0.558522 Mulliken atomic charges: 1 1 C -0.077550 2 H 0.126896 3 C -0.077550 4 H 0.126896 5 C -0.334448 6 H 0.144344 7 H 0.140756 8 C -0.334448 9 H 0.140756 10 H 0.144344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049347 2 H 0.000000 3 C 0.049347 4 H 0.000000 5 C -0.049347 6 H 0.000000 7 H 0.000000 8 C -0.049347 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7327 YY= -22.4624 ZZ= -27.9024 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6332 YY= 1.9034 ZZ= -3.5366 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2899 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1161 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2102 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.3450 YYYY= -95.1991 ZZZZ= -28.9122 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.1398 XXZZ= -59.1562 YYZZ= -22.9959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397870995D+02 E-N=-5.693292049899D+02 KE= 1.543937753331D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H6|PCUSER|27-Mar-2011|0||# opt fre q b3lyp/6-31g(d) geom=connectivity||butadieneOpt_631G(d)Optfreq||0,1|C ,-0.5601627666,1.9292318844,0.1361239911|H,-0.1456187927,2.5818817249, -0.6317594273|C,0.3737139842,1.5752301758,1.2167594696|H,1.3694223428, 2.007552664,1.1213362259|C,0.1289132136,0.7951491994,2.2783403201|H,0. 8969103991,0.5991315448,3.020497722|H,-0.836838449,0.3256039344,2.4482 899035|C,-1.8355345104,1.5397739081,0.0051390732|H,-2.3250896132,0.889 6844129,0.7260768932|H,-2.4378997012,1.863219934,-0.8384123788||Versio n=IA32W-G03RevE.01|State=1-A|HF=-155.9859496|RMSD=3.116e-009|RMSF=2.28 6e-005|Thermal=0.|Dipole=0.023889,0.0183789,-0.014624|PG=C01 [X(C4H6)] ||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 17:55:43 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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=1,46=1/3; 99//99; --------------------------- butadieneOpt_631G(d)Optfreq --------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\butadieneOpt_631G(d)Optfreq.chk Charge = 0 Multiplicity = 1 C,0,-0.5601627666,1.9292318844,0.1361239911 H,0,-0.1456187927,2.5818817249,-0.6317594273 C,0,0.3737139842,1.5752301758,1.2167594696 H,0,1.3694223428,2.007552664,1.1213362259 C,0,0.1289132136,0.7951491994,2.2783403201 H,0,0.8969103991,0.5991315448,3.020497722 H,0,-0.836838449,0.3256039344,2.4482899035 C,0,-1.8355345104,1.5397739081,0.0051390732 H,0,-2.3250896132,0.8896844129,0.7260768932 H,0,-2.4378997012,1.863219934,-0.8384123788 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.8447 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.8584 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 127.2969 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.8447 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 127.2969 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.8584 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.1569 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 122.5179 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.3252 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 122.5179 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 121.1569 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.3252 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9976 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 179.9976 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.0025 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9997 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.0002 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.9997 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 -0.560163 1.929232 0.136124 2 1 0 -0.145619 2.581882 -0.631759 3 6 0 0.373714 1.575230 1.216759 4 1 0 1.369422 2.007553 1.121336 5 6 0 0.128913 0.795149 2.278340 6 1 0 0.896910 0.599132 3.020498 7 1 0 -0.836838 0.325604 2.448290 8 6 0 -1.835535 1.539774 0.005139 9 1 0 -2.325090 0.889684 0.726077 10 1 0 -2.437900 1.863220 -0.838412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 C 1.471467 2.167966 0.000000 4 H 2.167966 2.387163 1.089699 0.000000 5 C 2.519933 3.425852 1.339928 2.085052 0.000000 6 H 3.494544 4.284524 2.116595 2.411168 1.085836 7 H 2.827416 3.880113 2.131589 3.075280 1.087213 8 C 1.339928 2.085052 2.519933 3.425852 3.095313 9 H 2.131589 3.075280 2.827416 3.880113 2.905269 10 H 2.116595 2.411168 3.494544 4.284524 4.176536 6 7 8 9 10 6 H 0.000000 7 H 1.846111 0.000000 8 C 4.176536 2.905269 0.000000 9 H 3.966115 2.345015 1.087213 0.000000 10 H 5.254528 3.966115 1.085836 1.846111 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735734 0.562855 0.000008 2 1 0 -1.193582 1.551702 0.000033 3 6 0 0.735734 0.562855 -0.000008 4 1 0 1.193582 1.551702 -0.000033 5 6 0 1.547657 -0.503067 0.000006 6 1 0 2.627264 -0.386928 -0.000009 7 1 0 1.172508 -1.523505 0.000035 8 6 0 -1.547657 -0.503067 -0.000006 9 1 0 -1.172508 -1.523505 -0.000035 10 1 0 -2.627264 -0.386928 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043406 5.6132781 4.4513438 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4397870995 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\butadieneOpt_631G(d)Optfreq.c hk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5280170. SCF Done: E(RB+HF-LYP) = -155.985949555 A.U. after 1 cycles Convg = 0.3804D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275056. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 41.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753026 0.364285 0.448125 -0.043419 -0.038776 0.004446 2 H 0.364285 0.612936 -0.043419 -0.006893 0.006461 -0.000167 3 C 0.448125 -0.043419 4.753026 0.364285 0.653683 -0.020400 4 H -0.043419 -0.006893 0.364285 0.612936 -0.057746 -0.008391 5 C -0.038776 0.006461 0.653683 -0.057746 5.057203 0.364742 6 H 0.004446 -0.000167 -0.020400 -0.008391 0.364742 0.558522 7 H -0.012428 0.000017 -0.030991 0.006021 0.364848 -0.043074 8 C 0.653683 -0.057746 -0.038776 0.006461 -0.021229 0.000080 9 H -0.030991 0.006021 -0.012428 0.000017 0.005182 -0.000102 10 H -0.020400 -0.008391 0.004446 -0.000167 0.000080 0.000001 7 8 9 10 1 C -0.012428 0.653683 -0.030991 -0.020400 2 H 0.000017 -0.057746 0.006021 -0.008391 3 C -0.030991 -0.038776 -0.012428 0.004446 4 H 0.006021 0.006461 0.000017 -0.000167 5 C 0.364848 -0.021229 0.005182 0.000080 6 H -0.043074 0.000080 -0.000102 0.000001 7 H 0.566504 0.005182 0.003266 -0.000102 8 C 0.005182 5.057203 0.364848 0.364742 9 H 0.003266 0.364848 0.566504 -0.043074 10 H -0.000102 0.364742 -0.043074 0.558522 Mulliken atomic charges: 1 1 C -0.077550 2 H 0.126896 3 C -0.077550 4 H 0.126896 5 C -0.334448 6 H 0.144344 7 H 0.140756 8 C -0.334448 9 H 0.140756 10 H 0.144344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049347 2 H 0.000000 3 C 0.049347 4 H 0.000000 5 C -0.049347 6 H 0.000000 7 H 0.000000 8 C -0.049347 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066536 2 H -0.005373 3 C 0.066536 4 H -0.005373 5 C -0.114654 6 H 0.026702 7 H 0.026789 8 C -0.114654 9 H 0.026789 10 H 0.026702 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061163 2 H 0.000000 3 C 0.061163 4 H 0.000000 5 C -0.061163 6 H 0.000000 7 H 0.000000 8 C -0.061163 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7327 YY= -22.4624 ZZ= -27.9024 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6332 YY= 1.9034 ZZ= -3.5366 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2899 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1161 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2102 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.3450 YYYY= -95.1991 ZZZZ= -28.9122 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.1398 XXZZ= -59.1562 YYZZ= -22.9959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397870995D+02 E-N=-5.693292051426D+02 KE= 1.543937753632D+02 Exact polarizability: 62.424 0.000 45.811 0.000 0.000 15.435 Approx polarizability: 91.787 0.000 71.453 0.000 0.000 21.397 Full mass-weighted force constant matrix: Low frequencies --- -126.4679 -20.4380 -1.9901 -0.0009 -0.0008 -0.0005 Low frequencies --- 8.4016 297.0268 517.4187 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7663189 0.2503020 3.9529681 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 -- -126.4439 297.0268 517.4175 Red. masses -- 1.4351 2.5647 1.1884 Frc consts -- 0.0135 0.1333 0.1874 IR Inten -- 0.0000 0.0145 11.1629 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 1 0.00 0.00 0.46 0.12 -0.04 0.00 0.00 0.00 -0.32 3 6 0.00 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 0.08 4 1 0.00 0.00 -0.46 -0.12 -0.04 0.00 0.00 0.00 -0.32 5 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.16 0.21 0.36 0.00 0.00 0.00 -0.53 7 1 0.00 0.00 0.49 0.49 -0.02 0.00 0.00 0.00 0.33 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 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 0.16 -0.21 0.36 0.00 0.00 0.00 -0.53 4 5 6 A A A Frequencies -- 567.6620 748.4227 888.2187 Red. masses -- 2.0764 1.7488 2.1216 Frc consts -- 0.3942 0.5771 0.9862 IR Inten -- 4.9087 0.0000 0.0478 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 1 -0.02 0.21 0.00 0.00 0.00 -0.07 0.12 -0.08 0.00 3 6 -0.11 -0.17 0.00 0.00 0.00 -0.18 -0.16 -0.06 0.00 4 1 -0.02 -0.21 0.00 0.00 0.00 0.07 -0.12 -0.08 0.00 5 6 0.07 -0.05 0.00 0.00 0.00 0.01 -0.14 0.03 0.00 6 1 0.03 0.36 0.00 0.00 0.00 0.62 -0.20 0.54 0.00 7 1 0.48 -0.20 0.00 0.00 0.00 -0.27 0.28 -0.12 0.00 8 6 0.07 0.05 0.00 0.00 0.00 -0.01 0.14 0.03 0.00 9 1 0.48 0.20 0.00 0.00 0.00 0.27 -0.28 -0.12 0.00 10 1 0.03 -0.36 0.00 0.00 0.00 -0.62 0.20 0.54 0.00 7 8 9 A A A Frequencies -- 927.3415 929.2096 1037.5287 Red. masses -- 1.4208 1.3619 1.0891 Frc consts -- 0.7199 0.6928 0.6907 IR Inten -- 0.0000 70.3423 25.5389 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 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.56 3 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.06 4 1 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.56 5 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 6 1 0.00 0.00 -0.46 0.00 0.00 0.50 0.00 0.00 -0.23 7 1 0.00 0.00 -0.52 0.00 0.00 0.48 0.00 0.00 0.35 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.52 0.00 0.00 0.48 0.00 0.00 0.35 10 1 0.00 0.00 0.46 0.00 0.00 0.50 0.00 0.00 -0.23 10 11 12 A A A Frequencies -- 1039.6006 1073.8397 1121.6640 Red. masses -- 1.1234 1.4508 1.6138 Frc consts -- 0.7154 0.9857 1.1962 IR Inten -- 0.0000 0.0107 9.9798 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 1 0.00 0.00 0.61 0.48 0.10 0.00 -0.29 -0.03 0.00 3 6 0.00 0.00 0.07 -0.09 -0.08 0.00 -0.08 -0.07 0.00 4 1 0.00 0.00 -0.61 -0.48 0.10 0.00 -0.29 0.03 0.00 5 6 0.00 0.00 0.00 0.02 0.07 0.00 0.12 0.02 0.00 6 1 0.00 0.00 0.19 0.05 -0.26 0.00 0.17 -0.48 0.00 7 1 0.00 0.00 -0.30 -0.35 0.21 0.00 -0.31 0.17 0.00 8 6 0.00 0.00 0.00 -0.02 0.07 0.00 0.12 -0.02 0.00 9 1 0.00 0.00 0.30 0.35 0.21 0.00 -0.31 -0.17 0.00 10 1 0.00 0.00 -0.19 -0.05 -0.26 0.00 0.17 0.48 0.00 13 14 15 A A A Frequencies -- 1330.9149 1374.2894 1461.1261 Red. masses -- 1.2793 1.2638 1.1541 Frc consts -- 1.3351 1.4063 1.4516 IR Inten -- 0.3028 0.5125 2.8932 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 0.06 0.00 2 1 0.52 0.31 0.00 0.51 0.33 0.00 -0.28 -0.09 0.00 3 6 -0.02 -0.06 0.00 0.02 0.07 0.00 0.05 -0.06 0.00 4 1 0.52 -0.31 0.00 -0.51 0.33 0.00 -0.28 0.09 0.00 5 6 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 0.00 6 1 -0.01 0.08 0.00 0.00 -0.05 0.00 -0.06 0.47 0.00 7 1 -0.27 0.20 0.00 0.28 -0.19 0.00 -0.40 0.14 0.00 8 6 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 0.00 9 1 -0.27 -0.20 0.00 -0.28 -0.19 0.00 -0.40 -0.14 0.00 10 1 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.06 -0.47 0.00 16 17 18 A A A Frequencies -- 1489.0279 1690.6549 1724.2946 Red. masses -- 1.3001 4.2826 3.6422 Frc consts -- 1.6983 7.2123 6.3803 IR Inten -- 6.7263 1.7421 0.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.24 0.16 0.00 0.16 0.20 0.00 2 1 -0.18 -0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 0.00 3 6 -0.11 0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 0.00 4 1 0.18 -0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 0.00 5 6 0.00 0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 0.00 6 1 0.08 -0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 0.00 7 1 0.39 -0.12 0.00 -0.45 0.02 0.00 0.33 0.03 0.00 8 6 0.00 0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 0.00 9 1 -0.39 -0.12 0.00 0.45 0.02 0.00 0.33 -0.03 0.00 10 1 -0.08 -0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 0.00 19 20 21 A A A Frequencies -- 3148.2260 3162.6881 3167.0732 Red. masses -- 1.0842 1.0725 1.0635 Frc consts -- 6.3311 6.3208 6.2849 IR Inten -- 12.5951 40.0916 4.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 2 1 -0.29 0.63 0.00 -0.24 0.51 0.00 -0.04 0.09 0.00 3 6 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 4 1 -0.29 -0.63 0.00 0.24 0.51 0.00 -0.04 -0.09 0.00 5 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.02 -0.04 0.00 6 1 0.12 0.02 0.00 -0.32 -0.04 0.00 -0.43 -0.06 0.00 7 1 -0.02 -0.03 0.00 0.10 0.26 0.00 0.20 0.51 0.00 8 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.04 0.00 9 1 -0.02 0.03 0.00 -0.10 0.26 0.00 0.20 -0.51 0.00 10 1 0.12 -0.02 0.00 0.32 -0.04 0.00 -0.43 0.06 0.00 22 23 24 A A A Frequencies -- 3173.4642 3245.6256 3248.7683 Red. masses -- 1.0766 1.1157 1.1161 Frc consts -- 6.3881 6.9246 6.9403 IR Inten -- 0.2489 19.0903 11.8125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 -0.17 0.37 0.00 -0.03 0.07 0.00 -0.03 0.08 0.00 3 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.17 0.37 0.00 -0.03 -0.07 0.00 0.03 0.08 0.00 5 6 -0.02 0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 0.00 6 1 0.33 0.04 0.00 -0.54 -0.06 0.00 0.53 0.06 0.00 7 1 -0.17 -0.44 0.00 -0.15 -0.41 0.00 0.15 0.42 0.00 8 6 0.02 0.04 0.00 0.06 -0.04 0.00 0.06 -0.04 0.00 9 1 0.17 -0.44 0.00 -0.15 0.41 0.00 -0.15 0.42 0.00 10 1 -0.33 0.04 0.00 -0.54 0.06 0.00 -0.53 0.06 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 83.92451 321.51288 405.43739 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03204 0.26939 0.21363 Rotational constants (GHZ): 21.50434 5.61328 4.45134 1 imaginary frequencies ignored. Zero-point vibrational energy 223486.9 (Joules/Mol) 53.41464 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.35 744.45 816.74 1076.81 1277.95 (Kelvin) 1334.24 1336.92 1492.77 1495.75 1545.01 1613.82 1914.89 1977.29 2102.23 2142.38 2432.47 2480.87 4529.59 4550.40 4556.71 4565.90 4669.73 4674.25 Zero-point correction= 0.085122 (Hartree/Particle) Thermal correction to Energy= 0.089164 Thermal correction to Enthalpy= 0.090108 Thermal correction to Gibbs Free Energy= 0.059051 Sum of electronic and zero-point Energies= -155.900828 Sum of electronic and thermal Energies= -155.896786 Sum of electronic and thermal Enthalpies= -155.895842 Sum of electronic and thermal Free Energies= -155.926899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.951 13.858 65.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.174 7.896 3.574 Vibration 1 0.691 1.679 1.434 Vibration 2 0.872 1.211 0.616 Vibration 3 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.689736D-27 -27.161317 -62.541244 Total V=0 0.981390D+12 11.991841 27.612235 Vib (Bot) 0.117956D-38 -38.928281 -89.635679 Vib (Bot) 1 0.641335D+00 -0.192915 -0.444203 Vib (Bot) 2 0.312699D+00 -0.504874 -1.162515 Vib (Bot) 3 0.271747D+00 -0.565835 -1.302882 Vib (V=0) 0.167833D+01 0.224878 0.517800 Vib (V=0) 1 0.131321D+01 0.118334 0.272475 Vib (V=0) 2 0.108973D+01 0.037319 0.085929 Vib (V=0) 3 0.106908D+01 0.029008 0.066794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374414D+05 4.573352 10.530532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028496 0.000025671 -0.000023099 2 1 0.000002263 -0.000014209 0.000023169 3 6 0.000034947 0.000023141 -0.000015738 4 1 -0.000025502 -0.000003672 -0.000008943 5 6 -0.000046864 0.000013785 -0.000047992 6 1 0.000000172 -0.000003777 0.000005799 7 1 -0.000012908 -0.000010448 0.000008862 8 6 0.000039868 -0.000019168 0.000052274 9 1 -0.000013910 -0.000010185 0.000007555 10 1 -0.000006562 -0.000001139 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052274 RMS 0.000022862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100349 RMS 0.000034670 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. Eigenvalues --- -0.00227 0.02349 0.02424 0.02886 0.02973 Eigenvalues --- 0.03866 0.03890 0.10554 0.11035 0.11153 Eigenvalues --- 0.11542 0.13885 0.13920 0.17337 0.19420 Eigenvalues --- 0.34923 0.35343 0.35431 0.36123 0.36458 Eigenvalues --- 0.36617 0.36962 0.61140 0.625981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002267 Eigenvector: 1 R1 0.00000 R2 0.00000 R3 0.00000 R4 0.00000 R5 0.00000 R6 0.00000 R7 0.00000 R8 0.00000 R9 0.00000 A1 0.00000 A2 0.00000 A3 0.00001 A4 0.00000 A5 0.00001 A6 0.00000 A7 0.00000 A8 0.00000 A9 0.00000 A10 0.00000 A11 0.00000 A12 0.00000 D1 0.45955 D2 0.49273 D3 0.49273 D4 0.52592 D5 0.08209 D6 0.06004 D7 0.04802 D8 0.02598 D9 0.02598 D10 0.04802 D11 0.06004 D12 0.08209 Angle between quadratic step and forces= 20.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064632 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 -0.00002 0.00000 -0.00008 -0.00008 2.05915 R2 2.78067 -0.00008 0.00000 -0.00011 -0.00011 2.78056 R3 2.53210 -0.00002 0.00000 -0.00002 -0.00002 2.53208 R4 2.05923 -0.00002 0.00000 -0.00008 -0.00008 2.05915 R5 2.53210 -0.00002 0.00000 -0.00002 -0.00002 2.53208 R6 2.05193 0.00000 0.00000 0.00002 0.00002 2.05196 R7 2.05453 0.00002 0.00000 0.00003 0.00003 2.05457 R8 2.05453 0.00002 0.00000 0.00003 0.00003 2.05457 R9 2.05193 0.00000 0.00000 0.00002 0.00002 2.05196 A1 2.00442 0.00004 0.00000 0.00019 0.00019 2.00460 A2 2.05702 0.00006 0.00000 0.00028 0.00028 2.05730 A3 2.22175 -0.00010 0.00000 -0.00047 -0.00047 2.22128 A4 2.00442 0.00004 0.00000 0.00019 0.00019 2.00460 A5 2.22175 -0.00010 0.00000 -0.00047 -0.00047 2.22128 A6 2.05702 0.00006 0.00000 0.00028 0.00028 2.05730 A7 2.11459 0.00000 0.00000 0.00005 0.00005 2.11464 A8 2.13834 0.00001 0.00000 0.00006 0.00006 2.13840 A9 2.03026 -0.00001 0.00000 -0.00011 -0.00011 2.03014 A10 2.13834 0.00001 0.00000 0.00006 0.00006 2.13840 A11 2.11459 0.00000 0.00000 0.00005 0.00005 2.11464 A12 2.03026 -0.00001 0.00000 -0.00011 -0.00011 2.03014 D1 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D2 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D3 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D4 -0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D5 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-7.995754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3399 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3399 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0858 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8447 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.8584 -DE/DX = 0.0001 ! ! A3 A(3,1,8) 127.2969 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 114.8447 -DE/DX = 0.0 ! ! A5 A(1,3,5) 127.2969 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 117.8584 -DE/DX = 0.0001 ! ! A7 A(3,5,6) 121.1569 -DE/DX = 0.0 ! ! A8 A(3,5,7) 122.5179 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3252 -DE/DX = 0.0 ! ! A10 A(1,8,9) 122.5179 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.1569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9976 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.9976 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9997 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.0002 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.9999 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.9999 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0001 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0002 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 17:58:05 2011.